Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417760/Gau-28200.inp" -scrdir="/scratch/webmo-13362/417760/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28201. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; --------------------------------- C9H10O (R)-2-phenylpropionic acid --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 C 1 B16 2 A15 3 D14 0 O 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.275 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 120. A17 120. A18 109.47122 D1 120. D2 -120. D3 180. D4 0. D5 -180. D6 0. D7 0. D8 0. D9 180. D10 -180. D11 -180. D12 180. D13 -180. D14 60. D15 0. D16 180. D17 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,17) 1.54 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.4245 estimate D2E/DX2 ! ! R9 R(6,11) 1.4245 estimate D2E/DX2 ! ! R10 R(7,8) 1.4245 estimate D2E/DX2 ! ! R11 R(7,16) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.4245 estimate D2E/DX2 ! ! R13 R(8,15) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.4245 estimate D2E/DX2 ! ! R15 R(9,14) 1.09 estimate D2E/DX2 ! ! R16 R(10,11) 1.4245 estimate D2E/DX2 ! ! R17 R(10,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.09 estimate D2E/DX2 ! ! R19 R(17,18) 1.275 estimate D2E/DX2 ! ! R20 R(17,19) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,16) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,16) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,15) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(1,17,18) 120.0 estimate D2E/DX2 ! ! A32 A(1,17,19) 120.0 estimate D2E/DX2 ! ! A33 A(18,17,19) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(20,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D12 D(17,1,6,7) 120.0 estimate D2E/DX2 ! ! D13 D(17,1,6,11) -60.0 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -120.0 estimate D2E/DX2 ! ! D15 D(20,1,6,11) 60.0 estimate D2E/DX2 ! ! D16 D(2,1,17,18) 0.0 estimate D2E/DX2 ! ! D17 D(2,1,17,19) 180.0 estimate D2E/DX2 ! ! D18 D(6,1,17,18) -120.0 estimate D2E/DX2 ! ! D19 D(6,1,17,19) 60.0 estimate D2E/DX2 ! ! D20 D(20,1,17,18) 120.0 estimate D2E/DX2 ! ! D21 D(20,1,17,19) -60.0 estimate D2E/DX2 ! ! D22 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D23 D(1,6,7,16) 0.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(11,6,7,16) 180.0 estimate D2E/DX2 ! ! D26 D(1,6,11,10) 180.0 estimate D2E/DX2 ! ! D27 D(1,6,11,12) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,15) 180.0 estimate D2E/DX2 ! ! D32 D(16,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(16,7,8,15) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,14) 180.0 estimate D2E/DX2 ! ! D36 D(15,8,9,10) 180.0 estimate D2E/DX2 ! ! D37 D(15,8,9,14) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D39 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D40 D(14,9,10,11) 180.0 estimate D2E/DX2 ! ! D41 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D43 D(9,10,11,12) -180.0 estimate D2E/DX2 ! ! D44 D(13,10,11,6) 180.0 estimate D2E/DX2 ! ! D45 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 120. 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -2.534659 0.000000 0.412349 8 6 0 -3.877691 0.000000 -0.062484 9 6 0 -4.137989 0.000000 -1.463000 10 6 0 -3.055255 0.000000 -2.388683 11 6 0 -1.712224 0.000000 -1.913849 12 1 0 -0.883737 0.000000 -2.622164 13 1 0 -3.254430 0.000000 -3.460331 14 1 0 -5.165651 0.000000 -1.826333 15 1 0 -4.706178 0.000000 0.645831 16 1 0 -2.335484 0.000000 1.483997 17 6 0 0.725963 -1.257405 -0.513333 18 8 0 1.210514 -2.096671 0.315200 19 1 0 0.825550 -1.429895 -1.584981 20 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.567982 2.774184 3.861757 2.664366 2.664366 8 C 3.878194 4.195765 5.284593 3.996506 3.996506 9 C 4.389000 5.112823 6.165724 5.025812 5.025812 10 C 3.878194 4.976860 5.923818 5.066785 5.066785 11 C 2.567982 3.854969 4.698708 4.098670 4.098670 12 H 2.767081 4.254950 4.912593 4.626989 4.626989 13 H 4.750285 5.966123 6.863323 6.088665 6.088665 14 H 5.479000 6.165724 7.229629 6.028425 6.028425 15 H 4.750285 4.790370 5.870113 4.466447 4.466447 16 H 2.767081 2.336156 3.389188 2.070346 2.070346 17 C 1.540000 2.514809 2.740870 3.462461 2.740870 18 O 2.441460 2.713210 2.636595 3.796792 2.636595 19 H 2.288733 3.534352 3.775419 4.398194 3.775419 20 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454536 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454536 2.184034 1.090000 14 H 3.939000 3.454536 2.184034 1.090000 2.184034 15 H 3.454536 2.184034 1.090000 2.184034 3.454536 16 H 2.184034 1.090000 2.184034 3.454536 3.939000 17 C 2.514809 3.615192 4.793533 5.112823 4.404045 18 O 3.488708 4.293226 5.516204 6.013693 5.468436 19 H 2.894811 4.162324 5.146171 5.166837 4.213216 20 H 2.163046 3.269104 4.490884 4.862177 4.199105 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 H 3.454536 4.355242 2.514500 0.000000 15 H 3.939000 5.029000 4.355242 2.514500 0.000000 16 H 3.454536 4.355242 5.029000 4.355242 2.514500 17 C 3.080141 2.935876 5.109735 6.165724 5.694987 18 O 4.231677 4.172532 6.211794 7.045401 6.285904 19 H 2.931391 2.458051 4.712513 6.164199 6.133607 20 H 2.855081 2.801353 4.958150 5.932027 5.390637 16 17 18 19 20 16 H 0.000000 17 C 3.865599 0.000000 18 O 4.282081 1.275000 0.000000 19 H 4.631994 1.090000 2.050238 0.000000 20 H 3.510455 2.163046 3.140998 2.640345 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343162 0.002368 0.683345 2 6 0 -1.910195 1.418007 0.468780 3 1 0 -2.971118 1.426191 0.718730 4 1 0 -1.380434 2.122620 1.109852 5 1 0 -1.780375 1.707189 -0.574111 6 6 0 0.155757 -0.009195 0.330204 7 6 0 0.791745 1.185004 -0.115450 8 6 0 2.178245 1.174309 -0.442106 9 6 0 2.928757 -0.030586 -0.323107 10 6 0 2.292769 -1.224785 0.122547 11 6 0 0.906269 -1.214090 0.449203 12 1 0 0.419623 -2.127868 0.790209 13 1 0 2.867046 -2.146747 0.213603 14 1 0 3.989680 -0.038770 -0.573057 15 1 0 2.664890 2.088087 -0.783112 16 1 0 0.217467 2.106966 -0.206506 17 6 0 -2.091632 -0.993140 -0.222390 18 8 0 -3.022432 -0.581015 -0.990107 19 1 0 -1.825651 -2.050080 -0.207139 20 1 0 -1.472982 -0.286814 1.726236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7916536 0.8494020 0.7236036 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.0021164159 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 5.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.176327423 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0110 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15214 -10.28526 -10.21334 -10.21307 -10.20354 Alpha occ. eigenvalues -- -10.20278 -10.20243 -10.20115 -10.19953 -10.17754 Alpha occ. eigenvalues -- -1.01408 -0.85255 -0.79827 -0.74417 -0.72268 Alpha occ. eigenvalues -- -0.67085 -0.60586 -0.59949 -0.55881 -0.51870 Alpha occ. eigenvalues -- -0.48813 -0.46954 -0.45176 -0.44023 -0.42801 Alpha occ. eigenvalues -- -0.41886 -0.38108 -0.37642 -0.37173 -0.35998 Alpha occ. eigenvalues -- -0.35502 -0.34008 -0.33395 -0.26437 -0.25142 Alpha occ. eigenvalues -- -0.24013 Alpha virt. eigenvalues -- -0.04259 -0.01367 -0.00469 0.08711 0.10914 Alpha virt. eigenvalues -- 0.11050 0.12967 0.13929 0.15393 0.16149 Alpha virt. eigenvalues -- 0.17110 0.17638 0.18144 0.19897 0.21345 Alpha virt. eigenvalues -- 0.23829 0.27262 0.28317 0.29738 0.30592 Alpha virt. eigenvalues -- 0.32800 0.33676 0.46020 0.50165 0.50503 Alpha virt. eigenvalues -- 0.52727 0.53278 0.53931 0.55938 0.57084 Alpha virt. eigenvalues -- 0.57943 0.58169 0.59702 0.60241 0.60639 Alpha virt. eigenvalues -- 0.61558 0.62428 0.63470 0.65130 0.66417 Alpha virt. eigenvalues -- 0.70810 0.72214 0.76010 0.78590 0.80832 Alpha virt. eigenvalues -- 0.82675 0.83455 0.84004 0.84683 0.87072 Alpha virt. eigenvalues -- 0.87750 0.89103 0.90811 0.91038 0.91873 Alpha virt. eigenvalues -- 0.93163 0.96049 0.97046 0.98665 0.99854 Alpha virt. eigenvalues -- 1.03241 1.05781 1.07978 1.10613 1.13712 Alpha virt. eigenvalues -- 1.14805 1.16698 1.21439 1.27082 1.31692 Alpha virt. eigenvalues -- 1.40923 1.41816 1.43358 1.43917 1.46745 Alpha virt. eigenvalues -- 1.48106 1.50451 1.51368 1.56778 1.59947 Alpha virt. eigenvalues -- 1.72017 1.74714 1.76406 1.77574 1.78906 Alpha virt. eigenvalues -- 1.83059 1.84489 1.85809 1.87234 1.90461 Alpha virt. eigenvalues -- 1.94812 1.96771 1.98365 2.00893 2.02694 Alpha virt. eigenvalues -- 2.03641 2.08645 2.09856 2.10676 2.12666 Alpha virt. eigenvalues -- 2.17380 2.22494 2.24776 2.27123 2.27931 Alpha virt. eigenvalues -- 2.28252 2.33850 2.35530 2.37627 2.49663 Alpha virt. eigenvalues -- 2.52275 2.56384 2.57933 2.59615 2.63099 Alpha virt. eigenvalues -- 2.68221 2.70730 2.73461 2.76858 2.79259 Alpha virt. eigenvalues -- 2.86621 2.93140 3.03103 3.32505 3.82355 Alpha virt. eigenvalues -- 4.05336 4.10302 4.12438 4.16868 4.26248 Alpha virt. eigenvalues -- 4.31655 4.35356 4.53456 4.68585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350774 0.344149 -0.026965 -0.028658 -0.032048 0.328903 2 C 0.344149 5.099018 0.367644 0.361385 0.380392 -0.048288 3 H -0.026965 0.367644 0.547977 -0.027957 -0.024100 0.004266 4 H -0.028658 0.361385 -0.027957 0.585566 -0.035733 -0.005516 5 H -0.032048 0.380392 -0.024100 -0.035733 0.540721 -0.005395 6 C 0.328903 -0.048288 0.004266 -0.005516 -0.005395 4.734004 7 C -0.052412 -0.008484 0.000830 -0.000345 -0.000450 0.563395 8 C 0.006669 0.000277 -0.000016 0.000185 0.000132 -0.025951 9 C 0.000286 -0.000005 0.000000 -0.000009 -0.000012 -0.031780 10 C 0.004861 -0.000148 0.000002 -0.000003 -0.000005 -0.017547 11 C -0.064440 0.004597 -0.000105 -0.000067 0.000108 0.518699 12 H -0.007576 0.000117 -0.000003 0.000003 0.000006 -0.049026 13 H -0.000150 0.000002 -0.000000 0.000000 0.000000 0.003228 14 H 0.000008 -0.000000 -0.000000 0.000000 0.000000 0.000586 15 H -0.000166 0.000016 -0.000000 0.000001 0.000005 0.003688 16 H -0.015588 0.009661 0.000089 0.000509 0.001153 -0.040054 17 C 0.270032 -0.036229 -0.004305 0.005593 -0.006210 -0.031466 18 O -0.083284 0.004808 0.004657 0.000841 0.004994 0.000547 19 H -0.101839 0.005793 0.000120 -0.000045 0.000225 -0.001540 20 H 0.350920 -0.035891 -0.002287 -0.003613 0.005343 -0.033099 7 8 9 10 11 12 1 C -0.052412 0.006669 0.000286 0.004861 -0.064440 -0.007576 2 C -0.008484 0.000277 -0.000005 -0.000148 0.004597 0.000117 3 H 0.000830 -0.000016 0.000000 0.000002 -0.000105 -0.000003 4 H -0.000345 0.000185 -0.000009 -0.000003 -0.000067 0.000003 5 H -0.000450 0.000132 -0.000012 -0.000005 0.000108 0.000006 6 C 0.563395 -0.025951 -0.031780 -0.017547 0.518699 -0.049026 7 C 4.941924 0.508290 -0.033802 -0.037980 -0.042575 0.004645 8 C 0.508290 4.903556 0.537510 -0.026323 -0.038615 0.000282 9 C -0.033802 0.537510 4.867361 0.539928 -0.036305 0.004214 10 C -0.037980 -0.026323 0.539928 4.875746 0.516390 -0.040329 11 C -0.042575 -0.038615 -0.036305 0.516390 4.991593 0.357620 12 H 0.004645 0.000282 0.004214 -0.040329 0.357620 0.602007 13 H 0.000641 0.004058 -0.040485 0.356305 -0.038305 -0.004484 14 H 0.004097 -0.041059 0.359119 -0.041299 0.004173 -0.000151 15 H -0.037169 0.355809 -0.041392 0.003947 0.000704 0.000013 16 H 0.356275 -0.042392 0.004028 0.000275 0.004979 -0.000144 17 C -0.000825 -0.000087 -0.000004 0.000147 -0.002672 0.000802 18 O -0.000005 -0.000001 -0.000000 -0.000001 -0.000029 0.000011 19 H -0.000198 0.000006 -0.000001 0.000041 0.004573 0.002144 20 H 0.000502 -0.000129 0.000023 -0.000004 -0.003391 0.001926 13 14 15 16 17 18 1 C -0.000150 0.000008 -0.000166 -0.015588 0.270032 -0.083284 2 C 0.000002 -0.000000 0.000016 0.009661 -0.036229 0.004808 3 H -0.000000 -0.000000 -0.000000 0.000089 -0.004305 0.004657 4 H 0.000000 0.000000 0.000001 0.000509 0.005593 0.000841 5 H 0.000000 0.000000 0.000005 0.001153 -0.006210 0.004994 6 C 0.003228 0.000586 0.003688 -0.040054 -0.031466 0.000547 7 C 0.000641 0.004097 -0.037169 0.356275 -0.000825 -0.000005 8 C 0.004058 -0.041059 0.355809 -0.042392 -0.000087 -0.000001 9 C -0.040485 0.359119 -0.041392 0.004028 -0.000004 -0.000000 10 C 0.356305 -0.041299 0.003947 0.000275 0.000147 -0.000001 11 C -0.038305 0.004173 0.000704 0.004979 -0.002672 -0.000029 12 H -0.004484 -0.000151 0.000013 -0.000144 0.000802 0.000011 13 H 0.588192 -0.004638 -0.000154 0.000013 -0.000002 0.000000 14 H -0.004638 0.589305 -0.004640 -0.000145 0.000000 -0.000000 15 H -0.000154 -0.004640 0.587124 -0.004460 0.000001 0.000000 16 H 0.000013 -0.000145 -0.004460 0.583534 0.000026 -0.000042 17 C -0.000002 0.000000 0.000001 0.000026 4.721968 0.521155 18 O 0.000000 -0.000000 0.000000 -0.000042 0.521155 7.998258 19 H -0.000000 -0.000000 -0.000000 -0.000020 0.344221 -0.048731 20 H -0.000002 -0.000000 0.000002 0.000062 -0.032229 0.001629 19 20 1 C -0.101839 0.350920 2 C 0.005793 -0.035891 3 H 0.000120 -0.002287 4 H -0.000045 -0.003613 5 H 0.000225 0.005343 6 C -0.001540 -0.033099 7 C -0.000198 0.000502 8 C 0.000006 -0.000129 9 C -0.000001 0.000023 10 C 0.000041 -0.000004 11 C 0.004573 -0.003391 12 H 0.002144 0.001926 13 H -0.000000 -0.000002 14 H -0.000000 -0.000000 15 H -0.000000 0.000002 16 H -0.000020 0.000062 17 C 0.344221 -0.032229 18 O -0.048731 0.001629 19 H 0.656306 0.002168 20 H 0.002168 0.578179 Mulliken charges: 1 1 C -0.243473 2 C -0.448813 3 H 0.160151 4 H 0.147865 5 H 0.170874 6 C 0.132348 7 C -0.166354 8 C -0.142200 9 C -0.128675 10 C -0.134001 11 C -0.176932 12 H 0.127922 13 H 0.135783 14 H 0.134646 15 H 0.136670 16 H 0.142241 17 C 0.250084 18 O -0.404807 19 H 0.136778 20 H 0.169890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073583 2 C 0.030078 6 C 0.132348 7 C -0.024112 8 C -0.005530 9 C 0.005971 10 C 0.001782 11 C -0.049009 17 C 0.386862 18 O -0.404807 Electronic spatial extent (au): = 1607.9130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1059 Y= -0.3067 Z= 1.6710 Tot= 2.7058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8912 YY= -53.0959 ZZ= -62.0644 XY= -0.4087 XZ= -7.1215 YZ= -2.4980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2073 YY= 6.5879 ZZ= -2.3806 XY= -0.4087 XZ= -7.1215 YZ= -2.4980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.9101 YYY= -5.4637 ZZZ= -0.3265 XYY= -1.1463 XXY= 1.3158 XXZ= 11.0190 XZZ= -5.1225 YZZ= 0.8183 YYZ= -0.9156 XYZ= 0.3939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1521.2506 YYYY= -448.2424 ZZZZ= -165.3985 XXXY= -16.9565 XXXZ= -67.1768 YYYX= 12.1402 YYYZ= -7.0474 ZZZX= 3.9945 ZZZY= 0.5888 XXYY= -309.1721 XXZZ= -299.4950 YYZZ= -108.3082 XXYZ= -16.2964 YYXZ= -0.5087 ZZXY= 0.5205 N-N= 4.800021164159D+02 E-N=-1.944213442129D+03 KE= 4.195479298252D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014018598 -0.015145353 0.009455177 2 6 0.011298013 0.003204524 -0.008532340 3 1 0.000379444 -0.001242386 0.003473663 4 1 0.001275284 0.002108709 0.002645099 5 1 0.003286928 -0.000858451 0.003504977 6 6 -0.008687427 0.001863995 -0.008540734 7 6 -0.012362965 -0.001131082 -0.023497625 8 6 0.017863089 0.000091368 -0.016590693 9 6 0.020239244 -0.000098637 0.007787381 10 6 0.005013441 -0.000202382 0.022003013 11 6 -0.024021460 -0.000045773 0.012211220 12 1 -0.002115357 0.000864392 0.001075755 13 1 0.000562864 0.000029650 0.002558121 14 1 0.002597517 0.000040299 0.000786448 15 1 0.002201711 0.000108292 -0.001583583 16 1 -0.005119745 -0.000043931 -0.007037306 17 6 0.028327858 -0.042424729 0.074151195 18 8 -0.029357267 0.049798853 -0.059951372 19 1 -0.000845464 -0.000403498 -0.008340650 20 1 0.003482890 0.003486140 -0.005577746 ------------------------------------------------------------------- Cartesian Forces: Max 0.074151195 RMS 0.017889066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082894880 RMS 0.011634409 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01154 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04720 0.05011 Eigenvalues --- 0.05720 0.05720 0.06016 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16824 0.17916 0.22000 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-3.12079390D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14262418 RMS(Int)= 0.00640069 Iteration 2 RMS(Cart)= 0.00987854 RMS(Int)= 0.00066823 Iteration 3 RMS(Cart)= 0.00003003 RMS(Int)= 0.00066766 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00109 0.00000 0.00345 0.00345 2.91363 R2 2.91018 0.00722 0.00000 0.02282 0.02282 2.93300 R3 2.91018 -0.00853 0.00000 -0.02695 -0.02695 2.88323 R4 2.05980 0.00635 0.00000 0.01673 0.01673 2.07653 R5 2.05980 0.00152 0.00000 0.00400 0.00400 2.06380 R6 2.05980 0.00200 0.00000 0.00528 0.00528 2.06508 R7 2.05980 0.00032 0.00000 0.00084 0.00084 2.06064 R8 2.69191 -0.01750 0.00000 -0.03837 -0.03836 2.65356 R9 2.69191 -0.01839 0.00000 -0.04051 -0.04049 2.65143 R10 2.69191 -0.02441 0.00000 -0.05419 -0.05421 2.63771 R11 2.05980 -0.00785 0.00000 -0.02071 -0.02071 2.03910 R12 2.69191 -0.02766 0.00000 -0.06204 -0.06207 2.62985 R13 2.05980 -0.00270 0.00000 -0.00712 -0.00712 2.05268 R14 2.69191 -0.02790 0.00000 -0.06272 -0.06274 2.62918 R15 2.05980 -0.00271 0.00000 -0.00715 -0.00715 2.05265 R16 2.69191 -0.02629 0.00000 -0.05868 -0.05867 2.63325 R17 2.05980 -0.00262 0.00000 -0.00690 -0.00690 2.05290 R18 2.05980 -0.00231 0.00000 -0.00608 -0.00608 2.05372 R19 2.40940 -0.08289 0.00000 -0.10660 -0.10660 2.30280 R20 2.05980 0.00819 0.00000 0.02158 0.02158 2.08138 A1 1.91063 0.02465 0.00000 0.14737 0.14764 2.05827 A2 1.91063 -0.00401 0.00000 0.00180 0.00074 1.91138 A3 1.91063 -0.00585 0.00000 -0.02778 -0.02709 1.88354 A4 1.91063 -0.01099 0.00000 -0.03866 -0.04276 1.86787 A5 1.91063 -0.00636 0.00000 -0.04707 -0.04877 1.86186 A6 1.91063 0.00255 0.00000 -0.03566 -0.03775 1.87288 A7 1.91063 0.00264 0.00000 0.00944 0.00942 1.92006 A8 1.91063 0.00213 0.00000 0.01420 0.01396 1.92459 A9 1.91063 0.00434 0.00000 0.02402 0.02379 1.93442 A10 1.91063 -0.00294 0.00000 -0.01805 -0.01808 1.89256 A11 1.91063 -0.00474 0.00000 -0.03089 -0.03091 1.87973 A12 1.91063 -0.00143 0.00000 0.00127 0.00084 1.91147 A13 2.09440 0.02210 0.00000 0.07806 0.07804 2.17244 A14 2.09440 -0.01081 0.00000 -0.03895 -0.03897 2.05542 A15 2.09440 -0.01129 0.00000 -0.03911 -0.03907 2.05532 A16 2.09440 0.00312 0.00000 0.01303 0.01303 2.10743 A17 2.09440 0.00230 0.00000 0.01367 0.01367 2.10807 A18 2.09440 -0.00542 0.00000 -0.02670 -0.02670 2.06770 A19 2.09440 0.00293 0.00000 0.01034 0.01031 2.10470 A20 2.09440 -0.00170 0.00000 -0.00640 -0.00638 2.08802 A21 2.09440 -0.00123 0.00000 -0.00395 -0.00393 2.09047 A22 2.09440 -0.00187 0.00000 -0.01016 -0.01020 2.08419 A23 2.09440 0.00107 0.00000 0.00575 0.00577 2.10016 A24 2.09440 0.00081 0.00000 0.00441 0.00443 2.09883 A25 2.09440 0.00057 0.00000 0.00011 0.00011 2.09450 A26 2.09440 -0.00020 0.00000 0.00041 0.00041 2.09480 A27 2.09440 -0.00037 0.00000 -0.00052 -0.00052 2.09388 A28 2.09440 0.00654 0.00000 0.02579 0.02583 2.12022 A29 2.09440 -0.00270 0.00000 -0.00990 -0.00992 2.08447 A30 2.09440 -0.00384 0.00000 -0.01590 -0.01593 2.07847 A31 2.09440 0.01395 0.00000 0.05554 0.05543 2.14983 A32 2.09440 -0.00862 0.00000 -0.03636 -0.03647 2.05792 A33 2.09440 -0.00533 0.00000 -0.01917 -0.01928 2.07511 D1 3.14159 -0.00183 0.00000 0.00542 0.00638 -3.13522 D2 -1.04720 -0.00250 0.00000 -0.00221 -0.00136 -1.04856 D3 1.04720 -0.00029 0.00000 0.02276 0.02383 1.07103 D4 1.04720 -0.00101 0.00000 -0.03857 -0.03973 1.00746 D5 3.14159 -0.00169 0.00000 -0.04620 -0.04747 3.09412 D6 -1.04720 0.00052 0.00000 -0.02123 -0.02228 -1.06948 D7 -1.04720 0.00190 0.00000 0.02101 0.02121 -1.02599 D8 1.04720 0.00123 0.00000 0.01338 0.01348 1.06067 D9 3.14159 0.00343 0.00000 0.03835 0.03867 -3.10293 D10 0.00000 -0.00075 0.00000 -0.04147 -0.04171 -0.04171 D11 3.14159 -0.00061 0.00000 -0.03820 -0.03838 3.10321 D12 2.09440 0.00271 0.00000 0.02731 0.02629 2.12069 D13 -1.04720 0.00285 0.00000 0.03057 0.02962 -1.01758 D14 -2.09440 -0.00479 0.00000 -0.06887 -0.06770 -2.16210 D15 1.04720 -0.00465 0.00000 -0.06560 -0.06438 0.98282 D16 0.00000 0.01005 0.00000 0.08177 0.08082 0.08082 D17 3.14159 0.00913 0.00000 0.05435 0.05340 -3.08819 D18 -2.09440 -0.01096 0.00000 -0.07615 -0.07481 -2.16920 D19 1.04720 -0.01188 0.00000 -0.10358 -0.10223 0.94497 D20 2.09440 0.00200 0.00000 0.02701 0.02661 2.12100 D21 -1.04720 0.00108 0.00000 -0.00042 -0.00081 -1.04801 D22 3.14159 0.00011 0.00000 0.00243 0.00251 -3.13908 D23 -0.00000 0.00011 0.00000 0.00254 0.00260 0.00260 D24 -0.00000 -0.00003 0.00000 -0.00083 -0.00082 -0.00082 D25 3.14159 -0.00003 0.00000 -0.00073 -0.00073 3.14086 D26 3.14159 -0.00018 0.00000 -0.00385 -0.00371 3.13788 D27 -0.00000 -0.00052 0.00000 -0.01090 -0.01079 -0.01079 D28 0.00000 -0.00004 0.00000 -0.00058 -0.00061 -0.00061 D29 3.14159 -0.00038 0.00000 -0.00763 -0.00769 3.13391 D30 0.00000 0.00009 0.00000 0.00196 0.00197 0.00197 D31 3.14159 0.00008 0.00000 0.00166 0.00166 -3.13993 D32 3.14159 0.00009 0.00000 0.00185 0.00189 -3.13971 D33 -0.00000 0.00007 0.00000 0.00155 0.00157 0.00157 D34 -0.00000 -0.00008 0.00000 -0.00167 -0.00167 -0.00167 D35 3.14159 0.00001 0.00000 0.00029 0.00029 -3.14130 D36 3.14159 -0.00007 0.00000 -0.00137 -0.00136 3.14024 D37 -0.00000 0.00003 0.00000 0.00059 0.00061 0.00061 D38 -0.00000 0.00001 0.00000 0.00025 0.00025 0.00025 D39 3.14159 0.00015 0.00000 0.00308 0.00309 -3.13850 D40 3.14159 -0.00008 0.00000 -0.00171 -0.00171 3.13988 D41 0.00000 0.00006 0.00000 0.00112 0.00113 0.00113 D42 -0.00000 0.00005 0.00000 0.00087 0.00090 0.00090 D43 -3.14159 0.00039 0.00000 0.00792 0.00795 -3.13364 D44 3.14159 -0.00009 0.00000 -0.00196 -0.00194 3.13965 D45 0.00000 0.00025 0.00000 0.00509 0.00511 0.00511 Item Value Threshold Converged? Maximum Force 0.082895 0.000450 NO RMS Force 0.011634 0.000300 NO Maximum Displacement 0.480863 0.001800 NO RMS Displacement 0.142540 0.001200 NO Predicted change in Energy=-1.747551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057025 -0.015162 0.071287 2 6 0 0.176034 0.030091 1.594724 3 1 0 1.246893 0.029905 1.809142 4 1 0 -0.260960 0.937973 2.017789 5 1 0 -0.259369 -0.844084 2.079814 6 6 0 -1.522335 -0.012854 -0.440376 7 6 0 -2.654308 -0.020578 0.390503 8 6 0 -3.939411 -0.020821 -0.154302 9 6 0 -4.123870 -0.015767 -1.533670 10 6 0 -3.013206 -0.008412 -2.371578 11 6 0 -1.730166 -0.006464 -1.827959 12 1 0 -0.873239 0.006858 -2.496235 13 1 0 -3.145774 -0.001510 -3.449785 14 1 0 -5.125845 -0.015704 -1.953091 15 1 0 -4.802422 -0.025293 0.505310 16 1 0 -2.550950 -0.026378 1.464569 17 6 0 0.617379 -1.253759 -0.510891 18 8 0 1.165317 -2.099106 0.174758 19 1 0 0.580749 -1.395694 -1.602513 20 1 0 0.433140 0.862770 -0.371945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541824 0.000000 3 H 2.173103 1.092114 0.000000 4 H 2.176907 1.092793 1.772496 0.000000 5 H 2.182254 1.090446 1.762369 1.783137 0.000000 6 C 1.552075 2.651024 3.568022 2.921936 2.938942 7 C 2.616832 3.076289 4.151441 3.048770 3.044284 8 C 3.888938 4.471976 5.545758 4.378157 4.383120 9 C 4.372083 5.317718 6.326261 5.333343 5.355160 10 C 3.834924 5.089626 5.968948 5.266598 5.300647 11 C 2.531129 3.917869 4.700289 4.223779 4.258584 12 H 2.694227 4.223441 4.799142 4.649546 4.694802 13 H 4.683856 6.040073 6.852214 6.252931 6.294262 14 H 5.458117 6.379578 7.400559 6.351732 6.374412 15 H 4.765214 5.096559 6.188476 4.882658 4.877377 16 H 2.856750 2.730672 3.813857 2.545600 2.509684 17 C 1.525737 2.505328 2.725185 3.459680 2.765551 18 O 2.418191 2.743805 2.685248 3.828169 2.689619 19 H 2.261467 3.524058 3.757057 4.388743 3.817015 20 H 1.098855 2.151102 2.472448 2.489630 3.066601 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 C 2.433959 1.395815 0.000000 9 C 2.821929 2.421172 1.391656 0.000000 10 C 2.439726 2.785328 2.402983 1.391302 0.000000 11 C 1.403076 2.403292 2.771659 2.411744 1.393455 12 H 2.155985 3.392082 3.858345 3.390228 2.143649 13 H 3.419390 3.871656 3.389756 2.151366 1.086348 14 H 3.908146 3.406017 2.154831 1.086218 2.153702 15 H 3.413715 2.151184 1.086230 2.148944 3.387929 16 H 2.164959 1.079043 2.132744 3.385798 3.863940 17 C 2.474508 3.610704 4.734092 5.005811 4.265465 18 O 3.457501 4.353891 5.521394 5.935868 5.321173 19 H 2.772322 4.040873 4.941602 4.903302 3.928425 20 H 2.143661 3.300601 4.466240 4.784117 4.078577 11 12 13 14 15 11 C 0.000000 12 H 1.086782 0.000000 13 H 2.152740 2.464496 0.000000 14 H 3.397996 4.287211 2.482132 0.000000 15 H 3.857882 4.944571 4.288103 2.479603 0.000000 16 H 3.393350 4.301603 4.950284 4.279089 2.447306 17 C 2.966712 2.784365 4.936248 6.049574 5.649428 18 O 4.095589 3.965476 6.010219 6.960390 6.326442 19 H 2.705756 2.209065 4.386699 5.881538 5.941333 20 H 2.748716 2.636631 4.798824 5.845858 5.382317 16 17 18 19 20 16 H 0.000000 17 C 3.930294 0.000000 18 O 4.446398 1.218591 0.000000 19 H 4.592337 1.101421 1.998801 0.000000 20 H 3.614991 2.129071 3.099626 2.576189 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348009 0.096273 0.630707 2 6 0 -2.120754 1.419905 0.463117 3 1 0 -3.167993 1.278776 0.738956 4 1 0 -1.694315 2.191627 1.108712 5 1 0 -2.093458 1.756320 -0.573778 6 6 0 0.167342 0.091628 0.295110 7 6 0 0.875712 1.199553 -0.197331 8 6 0 2.240286 1.107563 -0.476211 9 6 0 2.925648 -0.086541 -0.273475 10 6 0 2.239077 -1.194272 0.213632 11 6 0 0.877167 -1.102242 0.493720 12 1 0 0.357234 -1.974599 0.880705 13 1 0 2.764934 -2.130495 0.378292 14 1 0 3.987630 -0.153330 -0.491657 15 1 0 2.770824 1.976394 -0.855100 16 1 0 0.378009 2.141479 -0.368798 17 6 0 -1.998528 -0.985648 -0.226116 18 8 0 -2.928165 -0.767506 -0.983184 19 1 0 -1.585514 -2.005178 -0.170374 20 1 0 -1.439665 -0.218250 1.679590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8282616 0.8484323 0.7254138 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.0099715615 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.63D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999583 0.027312 0.007205 -0.005930 Ang= 3.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.189617778 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006795765 -0.001842351 0.003143622 2 6 -0.006225718 0.002602163 -0.007786839 3 1 0.000369628 -0.000513616 -0.000506702 4 1 -0.001073503 0.000460902 0.001388779 5 1 -0.000718532 -0.000991669 0.001867253 6 6 0.004693899 0.002150444 0.003198773 7 6 0.004300902 -0.001278603 -0.002822161 8 6 -0.000341232 0.000053702 0.001221207 9 6 -0.002933537 -0.000111635 -0.000437081 10 6 0.001673229 -0.000085453 -0.001759465 11 6 0.000212464 0.000968390 -0.001511133 12 1 -0.000337681 0.001224023 -0.000845909 13 1 0.000596992 0.000012364 -0.000423929 14 1 -0.000350253 0.000014895 0.000009856 15 1 0.000090516 0.000092055 0.000883664 16 1 0.002631476 -0.000012856 0.004798174 17 6 0.008791771 -0.012689003 0.013487628 18 8 -0.003772584 0.007211743 -0.006167290 19 1 -0.001788369 0.002668765 -0.004780475 20 1 0.000976296 0.000065739 -0.002957971 ------------------------------------------------------------------- Cartesian Forces: Max 0.013487628 RMS 0.003786487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012041703 RMS 0.002984738 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.33D-02 DEPred=-1.75D-02 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0605D+00 Trust test= 7.61D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00240 0.01131 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.03841 0.05005 Eigenvalues --- 0.05500 0.05620 0.06819 0.15776 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.18847 0.19498 0.21538 Eigenvalues --- 0.22000 0.22020 0.23547 0.26851 0.28412 Eigenvalues --- 0.28519 0.30120 0.34355 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35137 0.38176 0.38697 0.41458 Eigenvalues --- 0.41790 0.41790 0.44790 0.67820 RFO step: Lambda=-4.29345623D-03 EMin= 2.35068041D-03 Quartic linear search produced a step of -0.10147. Iteration 1 RMS(Cart)= 0.13319057 RMS(Int)= 0.00524497 Iteration 2 RMS(Cart)= 0.00991091 RMS(Int)= 0.00022459 Iteration 3 RMS(Cart)= 0.00004856 RMS(Int)= 0.00022337 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91363 -0.00609 -0.00035 -0.01807 -0.01842 2.89521 R2 2.93300 -0.01042 -0.00232 -0.02728 -0.02960 2.90340 R3 2.88323 0.00274 0.00274 0.00264 0.00537 2.88860 R4 2.07653 0.00168 -0.00170 0.00789 0.00620 2.08273 R5 2.06380 0.00026 -0.00041 0.00153 0.00113 2.06493 R6 2.06508 0.00135 -0.00054 0.00457 0.00404 2.06912 R7 2.06064 0.00191 -0.00009 0.00504 0.00495 2.06560 R8 2.65356 -0.00474 0.00389 -0.01887 -0.01497 2.63858 R9 2.65143 0.00209 0.00411 -0.00459 -0.00047 2.65096 R10 2.63771 0.00062 0.00550 -0.01073 -0.00524 2.63247 R11 2.03910 0.00503 0.00210 0.00828 0.01038 2.04948 R12 2.62985 0.00301 0.00630 -0.00687 -0.00058 2.62927 R13 2.05268 0.00046 0.00072 -0.00036 0.00036 2.05304 R14 2.62918 0.00417 0.00637 -0.00429 0.00208 2.63125 R15 2.05265 0.00032 0.00073 -0.00074 -0.00001 2.05264 R16 2.63325 0.00074 0.00595 -0.01090 -0.00493 2.62831 R17 2.05290 0.00035 0.00070 -0.00061 0.00009 2.05299 R18 2.05372 0.00027 0.00062 -0.00064 -0.00002 2.05370 R19 2.30280 -0.01017 0.01082 -0.03538 -0.02456 2.27824 R20 2.08138 0.00445 -0.00219 0.01598 0.01379 2.09518 A1 2.05827 -0.00913 -0.01498 -0.01744 -0.03258 2.02569 A2 1.91138 0.00241 -0.00008 0.01313 0.01333 1.92470 A3 1.88354 0.00286 0.00275 0.00689 0.00936 1.89290 A4 1.86787 0.00541 0.00434 0.01770 0.02265 1.89053 A5 1.86186 0.00126 0.00495 -0.01043 -0.00538 1.85648 A6 1.87288 -0.00256 0.00383 -0.01065 -0.00665 1.86623 A7 1.92006 -0.00120 -0.00096 -0.00426 -0.00520 1.91486 A8 1.92459 0.00108 -0.00142 0.00952 0.00811 1.93270 A9 1.93442 0.00140 -0.00241 0.01173 0.00932 1.94374 A10 1.89256 0.00030 0.00183 -0.00038 0.00147 1.89402 A11 1.87973 -0.00028 0.00314 -0.00942 -0.00627 1.87346 A12 1.91147 -0.00138 -0.00009 -0.00792 -0.00801 1.90346 A13 2.17244 -0.01204 -0.00792 -0.02501 -0.03297 2.13947 A14 2.05542 0.00895 0.00395 0.02363 0.02754 2.08296 A15 2.05532 0.00309 0.00396 0.00143 0.00537 2.06070 A16 2.10743 0.00015 -0.00132 0.00215 0.00082 2.10824 A17 2.10807 -0.00228 -0.00139 -0.00876 -0.01014 2.09792 A18 2.06770 0.00213 0.00271 0.00661 0.00932 2.07702 A19 2.10470 -0.00052 -0.00105 0.00026 -0.00079 2.10391 A20 2.08802 -0.00052 0.00065 -0.00462 -0.00397 2.08405 A21 2.09047 0.00104 0.00040 0.00436 0.00476 2.09523 A22 2.08419 -0.00048 0.00104 -0.00252 -0.00150 2.08270 A23 2.10016 0.00009 -0.00059 0.00059 -0.00000 2.10016 A24 2.09883 0.00039 -0.00045 0.00192 0.00146 2.10029 A25 2.09450 -0.00036 -0.00001 0.00030 0.00030 2.09480 A26 2.09480 0.00084 -0.00004 0.00354 0.00348 2.09829 A27 2.09388 -0.00048 0.00005 -0.00386 -0.00382 2.09006 A28 2.12022 -0.00187 -0.00262 -0.00163 -0.00428 2.11594 A29 2.08447 0.00184 0.00101 0.00629 0.00723 2.09170 A30 2.07847 0.00004 0.00162 -0.00479 -0.00324 2.07523 A31 2.14983 0.00326 -0.00562 0.02539 0.01869 2.16852 A32 2.05792 -0.00541 0.00370 -0.03419 -0.03156 2.02637 A33 2.07511 0.00217 0.00196 0.01076 0.01164 2.08676 D1 -3.13522 0.00145 -0.00065 0.01271 0.01193 -3.12329 D2 -1.04856 0.00176 0.00014 0.01554 0.01554 -1.03302 D3 1.07103 0.00168 -0.00242 0.01975 0.01720 1.08824 D4 1.00746 -0.00105 0.00403 -0.00941 -0.00518 1.00228 D5 3.09412 -0.00075 0.00482 -0.00659 -0.00157 3.09255 D6 -1.06948 -0.00082 0.00226 -0.00237 0.00010 -1.06938 D7 -1.02599 -0.00089 -0.00215 -0.00764 -0.00987 -1.03585 D8 1.06067 -0.00059 -0.00137 -0.00482 -0.00626 1.05442 D9 -3.10293 -0.00066 -0.00392 -0.00060 -0.00459 -3.10752 D10 -0.04171 -0.00227 0.00423 -0.21263 -0.20820 -0.24991 D11 3.10321 -0.00254 0.00389 -0.22712 -0.22301 2.88021 D12 2.12069 -0.00108 -0.00267 -0.19267 -0.19532 1.92536 D13 -1.01758 -0.00135 -0.00301 -0.20717 -0.21013 -1.22771 D14 -2.16210 -0.00088 0.00687 -0.20152 -0.19490 -2.35700 D15 0.98282 -0.00115 0.00653 -0.21601 -0.20970 0.77312 D16 0.08082 -0.00360 -0.00820 -0.06853 -0.07648 0.00434 D17 -3.08819 -0.00294 -0.00542 0.01621 0.01101 -3.07718 D18 -2.16920 0.00246 0.00759 -0.06792 -0.06056 -2.22976 D19 0.94497 0.00312 0.01037 0.01682 0.02693 0.97190 D20 2.12100 -0.00036 -0.00270 -0.05933 -0.06200 2.05900 D21 -1.04801 0.00030 0.00008 0.02541 0.02549 -1.02253 D22 -3.13908 -0.00005 -0.00025 -0.00346 -0.00352 3.14059 D23 0.00260 -0.00011 -0.00026 -0.00607 -0.00615 -0.00355 D24 -0.00082 0.00022 0.00008 0.01107 0.01115 0.01033 D25 3.14086 0.00017 0.00007 0.00846 0.00851 -3.13381 D26 3.13788 -0.00003 0.00038 0.00125 0.00190 3.13978 D27 -0.01079 -0.00051 0.00109 -0.01936 -0.01810 -0.02889 D28 -0.00061 -0.00024 0.00006 -0.01220 -0.01216 -0.01277 D29 3.13391 -0.00073 0.00078 -0.03281 -0.03217 3.10174 D30 0.00197 -0.00004 -0.00020 -0.00202 -0.00217 -0.00019 D31 -3.13993 -0.00001 -0.00017 -0.00088 -0.00105 -3.14098 D32 -3.13971 0.00001 -0.00019 0.00052 0.00044 -3.13927 D33 0.00157 0.00004 -0.00016 0.00167 0.00156 0.00313 D34 -0.00167 -0.00014 0.00017 -0.00631 -0.00615 -0.00782 D35 -3.14130 0.00004 -0.00003 0.00179 0.00173 -3.13957 D36 3.14024 -0.00016 0.00014 -0.00745 -0.00728 3.13296 D37 0.00061 0.00002 -0.00006 0.00065 0.00060 0.00121 D38 0.00025 0.00012 -0.00003 0.00525 0.00517 0.00542 D39 -3.13850 0.00026 -0.00031 0.01204 0.01172 -3.12677 D40 3.13988 -0.00006 0.00017 -0.00285 -0.00271 3.13717 D41 0.00113 0.00009 -0.00012 0.00395 0.00384 0.00498 D42 0.00090 0.00007 -0.00009 0.00417 0.00410 0.00500 D43 -3.13364 0.00055 -0.00081 0.02467 0.02388 -3.10976 D44 3.13965 -0.00007 0.00020 -0.00261 -0.00240 3.13724 D45 0.00511 0.00041 -0.00052 0.01789 0.01737 0.02248 Item Value Threshold Converged? Maximum Force 0.012042 0.000450 NO RMS Force 0.002985 0.000300 NO Maximum Displacement 0.437467 0.001800 NO RMS Displacement 0.138613 0.001200 NO Predicted change in Energy=-3.022955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050609 -0.072777 0.034887 2 6 0 0.128635 0.129445 1.542945 3 1 0 1.192145 0.112338 1.793292 4 1 0 -0.287150 1.092417 1.857073 5 1 0 -0.352926 -0.669978 2.111992 6 6 0 -1.497188 -0.048677 -0.482214 7 6 0 -2.601033 -0.148074 0.367044 8 6 0 -3.897373 -0.120925 -0.142209 9 6 0 -4.117171 0.006305 -1.510182 10 6 0 -3.026606 0.116158 -2.368890 11 6 0 -1.733265 0.091637 -1.857897 12 1 0 -0.896266 0.208837 -2.541102 13 1 0 -3.181764 0.229987 -3.438106 14 1 0 -5.129489 0.028972 -1.903314 15 1 0 -4.739923 -0.199377 0.539159 16 1 0 -2.458522 -0.250319 1.437303 17 6 0 0.594560 -1.387290 -0.403716 18 8 0 1.156885 -2.149209 0.342426 19 1 0 0.576834 -1.600238 -1.491648 20 1 0 0.480858 0.736778 -0.491290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532077 0.000000 3 H 2.161178 1.092711 0.000000 4 H 2.175774 1.094929 1.775651 0.000000 5 H 2.182294 1.093066 1.760918 1.781950 0.000000 6 C 1.536413 2.603132 3.526522 2.870287 2.902629 7 C 2.573065 2.985104 4.060812 3.018784 2.893305 8 C 3.851140 4.371633 5.450116 4.301516 4.236271 9 C 4.350910 5.231025 6.254040 5.214125 5.267546 10 C 3.830196 5.025751 5.926350 5.129957 5.276824 11 C 2.537912 3.877348 4.678635 4.110208 4.271464 12 H 2.725832 4.211432 4.812249 4.527216 4.766426 13 H 4.685881 5.981615 6.820002 6.096022 6.294112 14 H 5.437095 6.287660 7.323585 6.222513 6.279074 15 H 4.718049 4.981824 6.071197 4.820043 4.684123 16 H 2.792192 2.617014 3.685867 2.587277 2.250523 17 C 1.528581 2.511386 2.726323 3.469514 2.782274 18 O 2.421609 2.773231 2.687164 3.858437 2.756631 19 H 2.248807 3.521568 3.755310 4.383012 3.836151 20 H 1.102134 2.151982 2.472887 2.496223 3.074286 6 7 8 9 10 6 C 0.000000 7 C 1.396278 0.000000 8 C 2.425224 1.393045 0.000000 9 C 2.814969 2.417951 1.391348 0.000000 10 C 2.434304 2.781414 2.402613 1.392400 0.000000 11 C 1.402827 2.400176 2.769861 2.410641 1.390843 12 H 2.160195 3.389828 3.856174 3.387926 2.139298 13 H 3.413612 3.867731 3.390895 2.154509 1.086395 14 H 3.901175 3.402787 2.154546 1.086211 2.155570 15 H 3.403122 2.146417 1.086419 2.151726 3.389951 16 H 2.156239 1.084536 2.140536 3.391850 3.865764 17 C 2.484644 3.513053 4.674348 5.036545 4.385785 18 O 3.483729 4.257592 5.467571 5.991165 5.475830 19 H 2.779904 3.957569 4.901824 4.961351 4.086605 20 H 2.128306 3.319300 4.475089 4.765879 4.026519 11 12 13 14 15 11 C 0.000000 12 H 1.086772 0.000000 13 H 2.148104 2.455313 0.000000 14 H 3.397105 4.284776 2.487896 0.000000 15 H 3.856236 4.942504 4.293117 2.483864 0.000000 16 H 3.391352 4.298741 4.952109 4.286233 2.452356 17 C 3.117794 3.055913 5.107223 6.084351 5.545887 18 O 4.267994 4.253297 6.227107 7.021845 6.213927 19 H 2.886717 2.558149 4.611450 5.948606 5.861270 20 H 2.680702 2.525256 4.728145 5.828447 5.403218 16 17 18 19 20 16 H 0.000000 17 C 3.742107 0.000000 18 O 4.227966 1.205594 0.000000 19 H 4.428817 1.108719 2.000414 0.000000 20 H 3.651546 2.128911 3.079126 2.543928 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330491 -0.013235 0.625481 2 6 0 -2.036342 1.345727 0.672994 3 1 0 -3.087045 1.206240 0.938669 4 1 0 -1.572255 1.997696 1.420276 5 1 0 -2.009562 1.842665 -0.300211 6 6 0 0.168105 0.015896 0.287949 7 6 0 0.797391 1.143376 -0.243446 8 6 0 2.159576 1.129014 -0.534683 9 6 0 2.920695 -0.011954 -0.300716 10 6 0 2.309310 -1.141070 0.237880 11 6 0 0.949709 -1.123487 0.530488 12 1 0 0.497339 -2.004425 0.978132 13 1 0 2.892596 -2.035199 0.439283 14 1 0 3.982978 -0.018689 -0.527350 15 1 0 2.626324 2.019181 -0.947061 16 1 0 0.227579 2.045470 -0.437765 17 6 0 -2.029372 -0.938653 -0.370374 18 8 0 -2.994793 -0.628504 -1.022467 19 1 0 -1.634766 -1.972749 -0.435110 20 1 0 -1.416323 -0.485838 1.617437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8592479 0.8356955 0.7348755 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.7907577339 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.57D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999589 -0.027620 -0.006782 -0.003511 Ang= -3.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.192039150 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006579121 -0.000814401 0.001979808 2 6 -0.000930275 0.001807863 -0.002030589 3 1 0.000184906 -0.000300609 0.000482342 4 1 -0.000503194 -0.000550467 0.000204217 5 1 0.000386845 -0.000088624 0.000631065 6 6 0.004669058 0.003805824 -0.000316131 7 6 0.000737351 -0.002507128 0.003035926 8 6 -0.003002654 -0.000442461 0.001690037 9 6 -0.002860064 0.000148166 -0.000599575 10 6 -0.000284424 -0.000071280 -0.002532054 11 6 0.002349645 0.000777528 -0.000527853 12 1 0.001368166 -0.000373466 -0.000116098 13 1 0.000026862 0.000011911 -0.000361704 14 1 -0.000292289 -0.000007328 -0.000082146 15 1 -0.000342273 0.000032681 0.000240382 16 1 0.000369137 0.000159819 0.000531282 17 6 0.006064500 0.006573927 -0.004829641 18 8 0.001498660 -0.006254477 0.006595558 19 1 -0.004378916 0.000652560 -0.002449910 20 1 0.001518081 -0.002560038 -0.001544916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006595558 RMS 0.002488305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008733843 RMS 0.001511828 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.42D-03 DEPred=-3.02D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 8.4853D-01 1.5999D+00 Trust test= 8.01D-01 RLast= 5.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.00562 0.01186 Eigenvalues --- 0.01762 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01813 0.03922 0.05127 Eigenvalues --- 0.05419 0.05599 0.06662 0.13756 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16119 0.18436 0.18976 0.21488 Eigenvalues --- 0.22001 0.22018 0.23551 0.26539 0.27441 Eigenvalues --- 0.28530 0.28602 0.34181 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34828 0.35102 0.38284 0.38550 0.41769 Eigenvalues --- 0.41790 0.41886 0.42559 0.72701 RFO step: Lambda=-4.30003669D-03 EMin= 1.59176162D-03 Quartic linear search produced a step of 0.08229. Iteration 1 RMS(Cart)= 0.13096666 RMS(Int)= 0.01738634 Iteration 2 RMS(Cart)= 0.02012947 RMS(Int)= 0.00613186 Iteration 3 RMS(Cart)= 0.00077456 RMS(Int)= 0.00607829 Iteration 4 RMS(Cart)= 0.00001054 RMS(Int)= 0.00607829 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00607829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89521 -0.00069 -0.00152 -0.01777 -0.01929 2.87592 R2 2.90340 -0.00288 -0.00244 -0.03509 -0.03753 2.86587 R3 2.88860 0.00070 0.00044 0.00792 0.00836 2.89696 R4 2.08273 -0.00041 0.00051 0.00336 0.00387 2.08660 R5 2.06493 0.00030 0.00009 0.00157 0.00166 2.06659 R6 2.06912 -0.00023 0.00033 0.00252 0.00285 2.07197 R7 2.06560 0.00022 0.00041 0.00471 0.00512 2.07071 R8 2.63858 0.00345 -0.00123 -0.00317 -0.00438 2.63420 R9 2.65096 0.00107 -0.00004 0.00366 0.00364 2.65460 R10 2.63247 0.00358 -0.00043 0.00610 0.00567 2.63814 R11 2.04948 0.00056 0.00085 0.01108 0.01193 2.06140 R12 2.62927 0.00307 -0.00005 0.00926 0.00918 2.63845 R13 2.05304 0.00041 0.00003 0.00172 0.00175 2.05478 R14 2.63125 0.00393 0.00017 0.01337 0.01352 2.64477 R15 2.05264 0.00030 -0.00000 0.00111 0.00111 2.05375 R16 2.62831 0.00330 -0.00041 0.00578 0.00538 2.63370 R17 2.05299 0.00035 0.00001 0.00132 0.00133 2.05432 R18 2.05370 0.00109 -0.00000 0.00317 0.00317 2.05687 R19 2.27824 0.00873 -0.00202 -0.00476 -0.00678 2.27147 R20 2.09518 0.00235 0.00113 0.01694 0.01808 2.11325 A1 2.02569 -0.00130 -0.00268 -0.03230 -0.03523 1.99047 A2 1.92470 0.00193 0.00110 0.02348 0.02478 1.94948 A3 1.89290 0.00066 0.00077 0.01546 0.01623 1.90913 A4 1.89053 -0.00003 0.00186 0.02346 0.02564 1.91616 A5 1.85648 0.00059 -0.00044 -0.00079 -0.00106 1.85542 A6 1.86623 -0.00202 -0.00055 -0.03143 -0.03203 1.83420 A7 1.91486 0.00043 -0.00043 -0.00181 -0.00223 1.91263 A8 1.93270 0.00008 0.00067 0.00733 0.00797 1.94067 A9 1.94374 0.00064 0.00077 0.00950 0.01025 1.95399 A10 1.89402 0.00003 0.00012 0.00411 0.00422 1.89824 A11 1.87346 -0.00071 -0.00052 -0.00954 -0.01004 1.86342 A12 1.90346 -0.00051 -0.00066 -0.01024 -0.01094 1.89253 A13 2.13947 -0.00074 -0.00271 -0.03318 -0.03607 2.10340 A14 2.08296 -0.00033 0.00227 0.02354 0.02560 2.10856 A15 2.06070 0.00108 0.00044 0.00997 0.01032 2.07102 A16 2.10824 -0.00016 0.00007 -0.00041 -0.00031 2.10794 A17 2.09792 -0.00023 -0.00083 -0.01035 -0.01120 2.08672 A18 2.07702 0.00039 0.00077 0.01077 0.01151 2.08853 A19 2.10391 -0.00067 -0.00007 -0.00343 -0.00350 2.10041 A20 2.08405 0.00037 -0.00033 -0.00165 -0.00198 2.08207 A21 2.09523 0.00030 0.00039 0.00508 0.00548 2.10071 A22 2.08270 0.00012 -0.00012 0.00008 -0.00007 2.08263 A23 2.10016 -0.00009 -0.00000 -0.00084 -0.00083 2.09934 A24 2.10029 -0.00003 0.00012 0.00077 0.00090 2.10119 A25 2.09480 0.00022 0.00002 0.00121 0.00124 2.09604 A26 2.09829 -0.00003 0.00029 0.00285 0.00313 2.10142 A27 2.09006 -0.00019 -0.00031 -0.00408 -0.00440 2.08566 A28 2.11594 -0.00058 -0.00035 -0.00734 -0.00765 2.10829 A29 2.09170 -0.00053 0.00060 0.00305 0.00361 2.09532 A30 2.07523 0.00112 -0.00027 0.00423 0.00393 2.07916 A31 2.16852 0.00073 0.00154 0.02258 -0.00858 2.15994 A32 2.02637 -0.00347 -0.00260 -0.03461 -0.07064 1.95573 A33 2.08676 0.00293 0.00096 0.03740 0.00206 2.08882 D1 -3.12329 0.00003 0.00098 0.02954 0.03044 -3.09284 D2 -1.03302 0.00038 0.00128 0.03809 0.03930 -0.99372 D3 1.08824 0.00023 0.00142 0.03663 0.03799 1.12623 D4 1.00228 -0.00055 -0.00043 0.00307 0.00282 1.00510 D5 3.09255 -0.00019 -0.00013 0.01162 0.01167 3.10422 D6 -1.06938 -0.00034 0.00001 0.01016 0.01036 -1.05902 D7 -1.03585 0.00042 -0.00081 0.01877 0.01783 -1.01802 D8 1.05442 0.00078 -0.00052 0.02733 0.02669 1.08110 D9 -3.10752 0.00062 -0.00038 0.02586 0.02538 -3.08214 D10 -0.24991 -0.00130 -0.01713 -0.17976 -0.19660 -0.44651 D11 2.88021 -0.00057 -0.01835 -0.14473 -0.16295 2.71726 D12 1.92536 0.00030 -0.01607 -0.15297 -0.16907 1.75629 D13 -1.22771 0.00103 -0.01729 -0.11793 -0.13542 -1.36313 D14 -2.35700 -0.00176 -0.01604 -0.17854 -0.19460 -2.55159 D15 0.77312 -0.00103 -0.01726 -0.14350 -0.16095 0.61217 D16 0.00434 0.00136 -0.00629 0.20988 0.19959 0.20393 D17 -3.07718 -0.00233 0.00091 -0.28548 -0.27983 2.92618 D18 -2.22976 0.00168 -0.00498 0.21751 0.20784 -2.02192 D19 0.97190 -0.00202 0.00222 -0.27785 -0.27157 0.70032 D20 2.05900 0.00202 -0.00510 0.22282 0.21328 2.27228 D21 -1.02253 -0.00167 0.00210 -0.27254 -0.26613 -1.28866 D22 3.14059 0.00044 -0.00029 0.02410 0.02333 -3.11927 D23 -0.00355 0.00056 -0.00051 0.02825 0.02735 0.02379 D24 0.01033 -0.00027 0.00092 -0.01061 -0.00971 0.00062 D25 -3.13381 -0.00015 0.00070 -0.00645 -0.00569 -3.13950 D26 3.13978 -0.00049 0.00016 -0.02665 -0.02711 3.11267 D27 -0.02889 -0.00019 -0.00149 -0.02933 -0.03133 -0.06023 D28 -0.01277 0.00020 -0.00100 0.00652 0.00562 -0.00715 D29 3.10174 0.00049 -0.00265 0.00384 0.00140 3.10314 D30 -0.00019 0.00014 -0.00018 0.00723 0.00695 0.00676 D31 -3.14098 0.00014 -0.00009 0.00691 0.00683 -3.13415 D32 -3.13927 0.00002 0.00004 0.00315 0.00296 -3.13631 D33 0.00313 0.00002 0.00013 0.00283 0.00284 0.00597 D34 -0.00782 0.00009 -0.00051 0.00070 0.00024 -0.00758 D35 -3.13957 -0.00005 0.00014 -0.00146 -0.00126 -3.14084 D36 3.13296 0.00009 -0.00060 0.00102 0.00036 3.13332 D37 0.00121 -0.00004 0.00005 -0.00113 -0.00114 0.00007 D38 0.00542 -0.00016 0.00043 -0.00480 -0.00433 0.00110 D39 -3.12677 -0.00019 0.00096 -0.00212 -0.00120 -3.12797 D40 3.13717 -0.00002 -0.00022 -0.00266 -0.00283 3.13434 D41 0.00498 -0.00005 0.00032 0.00003 0.00030 0.00527 D42 0.00500 0.00001 0.00034 0.00109 0.00133 0.00633 D43 -3.10976 -0.00025 0.00197 0.00376 0.00551 -3.10425 D44 3.13724 0.00004 -0.00020 -0.00155 -0.00174 3.13551 D45 0.02248 -0.00023 0.00143 0.00112 0.00245 0.02493 Item Value Threshold Converged? Maximum Force 0.008734 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.464999 0.001800 NO RMS Displacement 0.138325 0.001200 NO Predicted change in Energy=-3.108433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024956 -0.088175 0.008234 2 6 0 0.102047 0.225974 1.491901 3 1 0 1.157155 0.217810 1.779336 4 1 0 -0.319635 1.210617 1.726077 5 1 0 -0.400787 -0.523105 2.113798 6 6 0 -1.447635 -0.037368 -0.514588 7 6 0 -2.524976 -0.255609 0.342635 8 6 0 -3.835545 -0.236364 -0.137966 9 6 0 -4.087075 -0.005180 -1.491731 10 6 0 -3.012417 0.216196 -2.360556 11 6 0 -1.706435 0.203576 -1.874112 12 1 0 -0.884765 0.412336 -2.556756 13 1 0 -3.188859 0.410506 -3.415494 14 1 0 -5.107765 0.010284 -1.864669 15 1 0 -4.658213 -0.402689 0.553318 16 1 0 -2.340944 -0.442191 1.401535 17 6 0 0.608393 -1.439812 -0.341129 18 8 0 0.956120 -2.246472 0.479365 19 1 0 0.330767 -1.780362 -1.369482 20 1 0 0.546161 0.656038 -0.574165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521870 0.000000 3 H 2.151236 1.093590 0.000000 4 H 2.173634 1.096438 1.780284 0.000000 5 H 2.182616 1.095773 1.757272 1.778400 0.000000 6 C 1.516555 2.548894 3.480249 2.801862 2.870583 7 C 2.527837 2.907573 3.980744 2.987852 2.778624 8 C 3.816271 4.286590 5.367436 4.234387 4.117065 9 C 4.331004 5.148226 6.184784 5.101574 5.182355 10 C 3.824753 4.953928 5.875716 4.994048 5.233261 11 C 2.540810 3.821145 4.641986 3.987318 4.258663 12 H 2.751173 4.171349 4.796767 4.393095 4.787834 13 H 4.688377 5.911568 6.775782 5.942085 6.262431 14 H 5.417786 6.201227 7.250590 6.104133 6.186141 15 H 4.675800 4.892466 5.975503 4.775078 4.535997 16 H 2.725879 2.534327 3.579809 2.631120 2.068351 17 C 1.533006 2.528089 2.746857 3.487027 2.808107 18 O 2.417171 2.804935 2.793389 3.890155 2.735427 19 H 2.210913 3.502173 3.819773 4.353328 3.774799 20 H 1.104181 2.156576 2.470693 2.519578 3.084191 6 7 8 9 10 6 C 0.000000 7 C 1.393960 0.000000 8 C 2.425605 1.396044 0.000000 9 C 2.814692 2.422347 1.396207 0.000000 10 C 2.433194 2.787013 2.412935 1.399555 0.000000 11 C 1.404755 2.407245 2.782240 2.420174 1.393692 12 H 2.165526 3.397485 3.870201 3.400498 2.145663 13 H 3.412873 3.874014 3.402769 2.163435 1.087098 14 H 3.901479 3.407886 2.158907 1.086798 2.163050 15 H 3.403189 2.148655 1.087345 2.160194 3.403281 16 H 2.152537 1.090848 2.155519 3.407483 3.877845 17 C 2.494833 3.418753 4.608487 5.042765 4.464383 18 O 3.412641 4.012513 5.232751 5.860241 5.466184 19 H 2.632790 3.662169 4.610718 4.762724 4.018127 20 H 2.111772 3.332192 4.492883 4.769278 4.006012 11 12 13 14 15 11 C 0.000000 12 H 1.088450 0.000000 13 H 2.148548 2.458919 0.000000 14 H 3.406830 4.298180 2.499487 0.000000 15 H 3.869492 4.957391 4.309496 2.493854 0.000000 16 H 3.398453 4.303341 4.964859 4.304430 2.467948 17 C 3.226328 3.250996 5.224416 6.090847 5.441764 18 O 4.316340 4.435780 6.277763 6.881725 5.909800 19 H 2.888053 2.773996 4.623184 5.747108 5.521328 20 H 2.639843 2.457154 4.699341 5.835176 5.429330 16 17 18 19 20 16 H 0.000000 17 C 3.568013 0.000000 18 O 3.869943 1.202008 0.000000 19 H 4.075203 1.118285 2.006629 0.000000 20 H 3.666725 2.109684 3.114893 2.571958 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329037 -0.138296 0.644722 2 6 0 -1.987958 1.211035 0.892141 3 1 0 -3.036155 1.062371 1.166223 4 1 0 -1.485737 1.755041 1.700849 5 1 0 -1.981980 1.840501 -0.004773 6 6 0 0.150225 -0.053587 0.321384 7 6 0 0.686004 1.102175 -0.244548 8 6 0 2.041829 1.176410 -0.568842 9 6 0 2.883135 0.086427 -0.337468 10 6 0 2.355300 -1.078275 0.231401 11 6 0 1.002604 -1.144305 0.560385 12 1 0 0.615938 -2.044680 1.034241 13 1 0 2.997035 -1.932791 0.430800 14 1 0 3.938613 0.145556 -0.589660 15 1 0 2.435671 2.092276 -1.002889 16 1 0 0.037755 1.958674 -0.434637 17 6 0 -2.054597 -0.931412 -0.448273 18 8 0 -2.891670 -0.460544 -1.171057 19 1 0 -1.460192 -1.814441 -0.791061 20 1 0 -1.412610 -0.759189 1.553965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7970444 0.8440926 0.7672826 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.5538632826 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999204 -0.038746 -0.002306 -0.009202 Ang= -4.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.185506632 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014238049 0.012622950 -0.003871945 2 6 0.005164134 0.001140979 0.005274279 3 1 0.000159366 0.000664545 0.001428029 4 1 0.000658631 -0.001211603 -0.000744054 5 1 0.001979731 0.000444351 -0.001315650 6 6 0.001035123 -0.002628294 -0.005375039 7 6 -0.004757629 -0.002893136 0.004477140 8 6 -0.000880346 0.000196242 -0.000266111 9 6 0.002052467 0.000145179 -0.000075496 10 6 -0.002031939 -0.000006299 0.001105742 11 6 -0.000162447 0.000632903 0.000907082 12 1 0.000668454 -0.001073505 0.000781282 13 1 -0.000565438 -0.000083489 0.000280657 14 1 0.000276496 -0.000029137 -0.000103070 15 1 -0.000225248 0.000060040 -0.000749758 16 1 -0.002762137 0.000544695 -0.004454920 17 6 -0.050473401 -0.008635199 -0.003623141 18 8 0.020282784 -0.005572966 0.009051839 19 1 0.015705706 0.004388796 -0.004600116 20 1 -0.000362353 0.001292950 0.001873252 ------------------------------------------------------------------- Cartesian Forces: Max 0.050473401 RMS 0.008191901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015786014 RMS 0.004158658 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 6.53D-03 DEPred=-3.11D-03 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.42D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00291 0.01120 0.01761 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01786 0.03805 0.04569 0.05334 Eigenvalues --- 0.05537 0.05565 0.06728 0.14052 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16040 0.16090 0.18421 0.19639 0.21610 Eigenvalues --- 0.21984 0.22004 0.23543 0.27031 0.27666 Eigenvalues --- 0.28591 0.28644 0.34096 0.34770 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.35196 0.38248 0.38751 0.40003 Eigenvalues --- 0.41775 0.41792 0.42287 0.70075 RFO step: Lambda=-1.57185678D-03 EMin= 2.28516399D-03 Quartic linear search produced a step of -0.79741. Iteration 1 RMS(Cart)= 0.05382975 RMS(Int)= 0.00500883 Iteration 2 RMS(Cart)= 0.00654520 RMS(Int)= 0.00067781 Iteration 3 RMS(Cart)= 0.00003876 RMS(Int)= 0.00067687 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87592 0.00540 0.01538 -0.00063 0.01475 2.89067 R2 2.86587 0.00792 0.02992 -0.00865 0.02127 2.88714 R3 2.89696 0.00248 -0.00667 0.00500 -0.00166 2.89530 R4 2.08660 -0.00030 -0.00309 -0.00101 -0.00410 2.08250 R5 2.06659 0.00052 -0.00132 0.00136 0.00003 2.06662 R6 2.07197 -0.00150 -0.00227 -0.00128 -0.00355 2.06842 R7 2.07071 -0.00196 -0.00408 0.00006 -0.00402 2.06669 R8 2.63420 0.00735 0.00349 0.01181 0.01530 2.64950 R9 2.65460 -0.00111 -0.00290 0.00241 -0.00049 2.65411 R10 2.63814 0.00057 -0.00452 0.00991 0.00538 2.64352 R11 2.06140 -0.00488 -0.00951 0.00001 -0.00950 2.05191 R12 2.63845 -0.00181 -0.00732 0.00771 0.00038 2.63883 R13 2.05478 -0.00032 -0.00139 0.00123 -0.00017 2.05462 R14 2.64477 -0.00290 -0.01078 0.00963 -0.00115 2.64363 R15 2.05375 -0.00022 -0.00088 0.00088 -0.00001 2.05374 R16 2.63370 0.00066 -0.00429 0.00891 0.00463 2.63833 R17 2.05432 -0.00020 -0.00106 0.00107 0.00001 2.05433 R18 2.05687 -0.00019 -0.00253 0.00348 0.00095 2.05782 R19 2.27147 0.01579 0.00540 0.01584 0.02124 2.29271 R20 2.11325 -0.00101 -0.01441 0.00832 -0.00609 2.10716 A1 1.99047 0.01086 0.02809 0.00943 0.03769 2.02815 A2 1.94948 -0.00205 -0.01976 0.01417 -0.00559 1.94389 A3 1.90913 -0.00411 -0.01294 0.00392 -0.00923 1.89990 A4 1.91616 -0.00798 -0.02044 -0.00290 -0.02355 1.89261 A5 1.85542 -0.00135 0.00085 0.00084 0.00137 1.85680 A6 1.83420 0.00418 0.02554 -0.02937 -0.00389 1.83030 A7 1.91263 0.00214 0.00178 0.00566 0.00745 1.92008 A8 1.94067 -0.00074 -0.00636 0.00134 -0.00500 1.93567 A9 1.95399 -0.00064 -0.00818 0.00321 -0.00496 1.94904 A10 1.89824 -0.00074 -0.00337 0.00214 -0.00121 1.89704 A11 1.86342 -0.00091 0.00801 -0.00877 -0.00077 1.86265 A12 1.89253 0.00086 0.00872 -0.00404 0.00469 1.89722 A13 2.10340 0.01009 0.02876 0.00122 0.02982 2.13321 A14 2.10856 -0.00669 -0.02041 -0.00491 -0.02535 2.08321 A15 2.07102 -0.00341 -0.00823 0.00244 -0.00588 2.06514 A16 2.10794 0.00014 0.00024 -0.00002 0.00021 2.10815 A17 2.08672 0.00197 0.00893 -0.00045 0.00849 2.09521 A18 2.08853 -0.00211 -0.00918 0.00045 -0.00872 2.07981 A19 2.10041 0.00021 0.00279 -0.00279 -0.00002 2.10039 A20 2.08207 0.00063 0.00158 0.00216 0.00375 2.08582 A21 2.10071 -0.00084 -0.00437 0.00063 -0.00373 2.09698 A22 2.08263 0.00063 0.00005 0.00108 0.00111 2.08374 A23 2.09934 -0.00013 0.00066 -0.00054 0.00010 2.09944 A24 2.10119 -0.00050 -0.00072 -0.00045 -0.00118 2.10001 A25 2.09604 0.00067 -0.00099 0.00140 0.00041 2.09645 A26 2.10142 -0.00096 -0.00250 -0.00055 -0.00306 2.09836 A27 2.08566 0.00029 0.00351 -0.00080 0.00270 2.08836 A28 2.10829 0.00176 0.00610 -0.00202 0.00403 2.11232 A29 2.09532 -0.00204 -0.00288 -0.00565 -0.00858 2.08673 A30 2.07916 0.00029 -0.00314 0.00811 0.00491 2.08408 A31 2.15994 0.00443 0.00684 0.00500 0.01548 2.17542 A32 1.95573 0.00688 0.05633 -0.01814 0.04183 1.99756 A33 2.08882 -0.00254 -0.00164 0.01925 0.02125 2.11007 D1 -3.09284 -0.00180 -0.02428 0.05336 0.02917 -3.06367 D2 -0.99372 -0.00179 -0.03134 0.06060 0.02934 -0.96438 D3 1.12623 -0.00166 -0.03029 0.05860 0.02838 1.15461 D4 1.00510 0.00202 -0.00225 0.03802 0.03564 1.04074 D5 3.10422 0.00203 -0.00931 0.04526 0.03581 3.14003 D6 -1.05902 0.00216 -0.00826 0.04326 0.03485 -1.02416 D7 -1.01802 0.00062 -0.01422 0.06330 0.04915 -0.96888 D8 1.08110 0.00063 -0.02128 0.07054 0.04932 1.13042 D9 -3.08214 0.00076 -0.02024 0.06854 0.04836 -3.03378 D10 -0.44651 -0.00033 0.15677 -0.20254 -0.04586 -0.49237 D11 2.71726 0.00010 0.12993 -0.13587 -0.00582 2.71144 D12 1.75629 -0.00120 0.13482 -0.17862 -0.04392 1.71237 D13 -1.36313 -0.00078 0.10799 -0.11195 -0.00388 -1.36700 D14 -2.55159 -0.00081 0.15517 -0.21371 -0.05864 -2.61024 D15 0.61217 -0.00038 0.12834 -0.14704 -0.01860 0.59357 D16 0.20393 -0.00724 -0.15915 -0.03183 -0.19123 0.01270 D17 2.92618 0.01432 0.22314 -0.01233 0.21053 3.13670 D18 -2.02192 -0.01378 -0.16573 -0.05276 -0.21820 -2.24012 D19 0.70032 0.00778 0.21655 -0.03325 0.18355 0.88388 D20 2.27228 -0.01073 -0.17007 -0.03733 -0.20739 2.06489 D21 -1.28866 0.01083 0.21221 -0.01782 0.19436 -1.09429 D22 -3.11927 0.00009 -0.01860 0.03588 0.01819 -3.10108 D23 0.02379 0.00015 -0.02181 0.04503 0.02400 0.04779 D24 0.00062 -0.00037 0.00774 -0.02947 -0.02171 -0.02109 D25 -3.13950 -0.00031 0.00454 -0.02032 -0.01590 3.12779 D26 3.11267 0.00013 0.02162 -0.04024 -0.01744 3.09523 D27 -0.06023 0.00041 0.02499 -0.02332 0.00255 -0.05767 D28 -0.00715 0.00038 -0.00448 0.02522 0.02057 0.01342 D29 3.10314 0.00066 -0.00111 0.04214 0.04057 -3.13948 D30 0.00676 0.00014 -0.00554 0.01331 0.00797 0.01473 D31 -3.13415 0.00006 -0.00544 0.01128 0.00583 -3.12833 D32 -3.13631 0.00008 -0.00236 0.00415 0.00222 -3.13408 D33 0.00597 -0.00000 -0.00226 0.00212 0.00008 0.00604 D34 -0.00758 0.00008 -0.00019 0.00769 0.00742 -0.00017 D35 -3.14084 -0.00008 0.00101 -0.00417 -0.00329 3.13906 D36 3.13332 0.00016 -0.00029 0.00974 0.00958 -3.14028 D37 0.00007 0.00001 0.00091 -0.00212 -0.00112 -0.00106 D38 0.00110 -0.00007 0.00345 -0.01187 -0.00857 -0.00747 D39 -3.12797 -0.00021 0.00095 -0.01607 -0.01507 3.14014 D40 3.13434 0.00009 0.00226 -0.00000 0.00215 3.13649 D41 0.00527 -0.00005 -0.00024 -0.00420 -0.00436 0.00092 D42 0.00633 -0.00014 -0.00106 -0.00471 -0.00560 0.00073 D43 -3.10425 -0.00038 -0.00439 -0.02123 -0.02533 -3.12957 D44 3.13551 -0.00001 0.00138 -0.00055 0.00083 3.13633 D45 0.02493 -0.00025 -0.00195 -0.01707 -0.01890 0.00603 Item Value Threshold Converged? Maximum Force 0.015786 0.000450 NO RMS Force 0.004159 0.000300 NO Maximum Displacement 0.206241 0.001800 NO RMS Displacement 0.056820 0.001200 NO Predicted change in Energy=-1.525841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046453 -0.095903 0.026821 2 6 0 0.161758 0.232664 1.506213 3 1 0 1.229279 0.229605 1.743632 4 1 0 -0.248784 1.217829 1.749039 5 1 0 -0.307088 -0.512313 2.155252 6 6 0 -1.484684 -0.025981 -0.483872 7 6 0 -2.586686 -0.258498 0.351169 8 6 0 -3.889143 -0.234139 -0.158641 9 6 0 -4.110919 0.005890 -1.516271 10 6 0 -3.018258 0.222147 -2.362662 11 6 0 -1.720189 0.206206 -1.848874 12 1 0 -0.878779 0.387106 -2.516047 13 1 0 -3.175149 0.408933 -3.422045 14 1 0 -5.123038 0.022286 -1.911830 15 1 0 -4.729259 -0.404993 0.510044 16 1 0 -2.435919 -0.453886 1.408572 17 6 0 0.526509 -1.472485 -0.325528 18 8 0 1.065257 -2.218287 0.465360 19 1 0 0.397793 -1.766426 -1.393418 20 1 0 0.534385 0.616256 -0.581362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529677 0.000000 3 H 2.163536 1.093608 0.000000 4 H 2.175515 1.094560 1.778001 0.000000 5 H 2.184387 1.093645 1.755078 1.778146 0.000000 6 C 1.527811 2.595787 3.520326 2.839085 2.930568 7 C 2.566013 3.021475 4.091306 3.098285 2.918168 8 C 3.849645 4.404480 5.480141 4.358861 4.273476 9 C 4.348721 5.238569 6.260569 5.200686 5.312038 10 C 3.826540 5.008074 5.907899 5.056427 5.319908 11 C 2.531975 3.846952 4.648227 4.016640 4.306525 12 H 2.718868 4.157541 4.755374 4.390667 4.791328 13 H 4.683831 5.954305 6.790829 5.996501 6.338825 14 H 5.435444 6.297329 7.331938 6.212056 6.326162 15 H 4.717807 5.031998 6.117894 4.923750 4.719515 16 H 2.783332 2.688645 3.743408 2.773826 2.256738 17 C 1.532126 2.529002 2.769912 3.484637 2.787666 18 O 2.435720 2.811911 2.766416 3.896336 2.765757 19 H 2.237204 3.529864 3.810064 4.381653 3.829193 20 H 1.102012 2.154986 2.457229 2.531010 3.077467 6 7 8 9 10 6 C 0.000000 7 C 1.402057 0.000000 8 C 2.435267 1.398890 0.000000 9 C 2.822051 2.424978 1.396409 0.000000 10 C 2.437882 2.789651 2.413368 1.398947 0.000000 11 C 1.404495 2.409763 2.784807 2.422053 1.396142 12 H 2.160439 3.399217 3.873706 3.404645 2.151304 13 H 3.417554 3.876712 3.401931 2.161037 1.087104 14 H 3.908838 3.410731 2.159149 1.086794 2.161781 15 H 3.414495 2.153444 1.087256 2.158036 3.401951 16 H 2.160855 1.085822 2.148559 3.401724 3.875351 17 C 2.482407 3.409349 4.589044 5.010907 4.425727 18 O 3.494203 4.146143 5.373296 5.972154 5.534305 19 H 2.720321 3.771544 4.717033 4.846100 4.069799 20 H 2.120993 3.372816 4.524319 4.777599 3.993698 11 12 13 14 15 11 C 0.000000 12 H 1.088951 0.000000 13 H 2.152410 2.468729 0.000000 14 H 3.408397 4.302547 2.494899 0.000000 15 H 3.872022 4.960931 4.305700 2.490603 0.000000 16 H 3.399846 4.305182 4.962437 4.297955 2.463565 17 C 3.191589 3.198638 5.179809 6.055417 5.427781 18 O 4.358046 4.410912 6.324180 6.997586 6.071775 19 H 2.929944 2.743653 4.649024 5.826476 5.635896 20 H 2.618747 2.406772 4.676869 5.842036 5.471751 16 17 18 19 20 16 H 0.000000 17 C 3.580590 0.000000 18 O 4.032493 1.213250 0.000000 19 H 4.195693 1.115061 2.026017 0.000000 20 H 3.731990 2.104365 3.067913 2.520966 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328311 -0.103272 0.624094 2 6 0 -2.047461 1.221412 0.884756 3 1 0 -3.087046 1.033575 1.167525 4 1 0 -1.559826 1.778520 1.690922 5 1 0 -2.073338 1.849789 -0.009969 6 6 0 0.166208 -0.011241 0.320533 7 6 0 0.739129 1.119399 -0.278781 8 6 0 2.103167 1.152598 -0.587317 9 6 0 2.914483 0.048493 -0.317733 10 6 0 2.350749 -1.091925 0.264249 11 6 0 0.990869 -1.118305 0.579278 12 1 0 0.566423 -2.007818 1.042340 13 1 0 2.969470 -1.959671 0.478720 14 1 0 3.973624 0.074375 -0.559958 15 1 0 2.528153 2.044850 -1.040527 16 1 0 0.124649 1.986071 -0.503065 17 6 0 -2.003689 -0.893304 -0.501573 18 8 0 -2.976350 -0.516475 -1.121175 19 1 0 -1.516624 -1.868140 -0.737839 20 1 0 -1.425541 -0.742879 1.516215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8175422 0.8239428 0.7498273 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 482.9355732066 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.75D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999554 -0.028988 -0.001260 -0.007005 Ang= -3.42 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999950 0.009625 0.001312 0.002152 Ang= 1.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.193233784 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024590 0.000428178 -0.000453479 2 6 0.000265146 0.000092617 0.000331055 3 1 0.000030480 0.000111441 -0.000003485 4 1 -0.000089536 -0.000128683 -0.000245212 5 1 -0.000142142 -0.000175004 -0.000165158 6 6 -0.000609284 -0.001857085 -0.001053165 7 6 -0.001072913 0.000319316 -0.000979093 8 6 0.001903094 0.000293871 -0.000410330 9 6 0.002306300 -0.000159836 -0.000138761 10 6 -0.000551942 -0.000265216 0.001541194 11 6 -0.001621315 0.000585769 0.000582145 12 1 -0.000330116 0.000170663 0.000457226 13 1 -0.000159427 0.000033313 0.000236138 14 1 0.000229347 0.000113443 -0.000006172 15 1 0.000225527 -0.000045658 -0.000256053 16 1 0.000111946 0.000179888 -0.000123952 17 6 0.000728759 -0.003959187 0.003468128 18 8 -0.002362208 0.003947250 -0.004015078 19 1 0.000558765 0.000502405 0.001364104 20 1 0.000554929 -0.000187485 -0.000130052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015078 RMS 0.001239431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006093210 RMS 0.000834054 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 DE= -1.19D-03 DEPred=-1.53D-03 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 7.1352D-01 1.6922D+00 Trust test= 7.83D-01 RLast= 5.64D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00238 0.00254 0.01219 0.01755 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01806 0.03706 0.04210 0.05366 Eigenvalues --- 0.05496 0.05551 0.06994 0.14090 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16036 0.16092 0.18565 0.19651 0.21375 Eigenvalues --- 0.21990 0.22026 0.23535 0.27154 0.27616 Eigenvalues --- 0.28579 0.28738 0.34264 0.34797 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34883 0.35259 0.38318 0.38811 0.41688 Eigenvalues --- 0.41790 0.42238 0.44270 0.78459 RFO step: Lambda=-4.58254542D-04 EMin= 2.03619322D-03 Quartic linear search produced a step of 0.03419. Iteration 1 RMS(Cart)= 0.08956036 RMS(Int)= 0.00186847 Iteration 2 RMS(Cart)= 0.00313251 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89067 -0.00009 -0.00016 0.00074 0.00058 2.89125 R2 2.88714 -0.00038 -0.00056 -0.00076 -0.00132 2.88583 R3 2.89530 -0.00103 0.00023 -0.00374 -0.00351 2.89179 R4 2.08250 0.00024 -0.00001 0.00047 0.00046 2.08297 R5 2.06662 0.00003 0.00006 0.00036 0.00042 2.06704 R6 2.06842 -0.00014 -0.00002 -0.00076 -0.00079 2.06763 R7 2.06669 0.00008 0.00004 -0.00002 0.00001 2.06670 R8 2.64950 -0.00147 0.00037 -0.00118 -0.00081 2.64870 R9 2.65411 -0.00118 0.00011 -0.00327 -0.00316 2.65095 R10 2.64352 -0.00241 0.00038 -0.00480 -0.00442 2.63910 R11 2.05191 -0.00014 0.00008 -0.00150 -0.00142 2.05049 R12 2.63883 -0.00132 0.00033 -0.00313 -0.00280 2.63603 R13 2.05462 -0.00032 0.00005 -0.00087 -0.00082 2.05380 R14 2.64363 -0.00269 0.00042 -0.00618 -0.00576 2.63787 R15 2.05374 -0.00021 0.00004 -0.00059 -0.00056 2.05319 R16 2.63833 -0.00162 0.00034 -0.00320 -0.00285 2.63547 R17 2.05433 -0.00020 0.00005 -0.00053 -0.00049 2.05384 R18 2.05782 -0.00051 0.00014 -0.00088 -0.00074 2.05708 R19 2.29271 -0.00609 0.00049 -0.00631 -0.00582 2.28689 R20 2.10716 -0.00150 0.00041 -0.00302 -0.00261 2.10455 A1 2.02815 -0.00018 0.00008 0.00281 0.00286 2.03102 A2 1.94389 -0.00016 0.00066 -0.00259 -0.00194 1.94195 A3 1.89990 -0.00002 0.00024 0.00174 0.00195 1.90185 A4 1.89261 -0.00007 0.00007 -0.00679 -0.00672 1.88589 A5 1.85680 0.00035 0.00001 0.00719 0.00718 1.86397 A6 1.83030 0.00013 -0.00123 -0.00234 -0.00355 1.82675 A7 1.92008 0.00017 0.00018 0.00332 0.00350 1.92358 A8 1.93567 -0.00032 0.00010 -0.00244 -0.00234 1.93333 A9 1.94904 -0.00033 0.00018 -0.00178 -0.00160 1.94744 A10 1.89704 0.00010 0.00010 0.00103 0.00114 1.89817 A11 1.86265 0.00016 -0.00037 -0.00000 -0.00037 1.86228 A12 1.89722 0.00025 -0.00021 0.00001 -0.00021 1.89700 A13 2.13321 -0.00097 -0.00021 0.00036 0.00010 2.13331 A14 2.08321 0.00106 0.00001 0.00086 0.00082 2.08403 A15 2.06514 -0.00008 0.00015 -0.00048 -0.00037 2.06477 A16 2.10815 -0.00026 -0.00000 -0.00095 -0.00096 2.10719 A17 2.09521 -0.00001 -0.00009 0.00045 0.00036 2.09557 A18 2.07981 0.00028 0.00010 0.00051 0.00060 2.08041 A19 2.10039 0.00019 -0.00012 0.00042 0.00029 2.10068 A20 2.08582 -0.00005 0.00006 0.00050 0.00056 2.08638 A21 2.09698 -0.00015 0.00006 -0.00091 -0.00085 2.09613 A22 2.08374 0.00033 0.00004 0.00137 0.00139 2.08513 A23 2.09944 -0.00005 -0.00002 0.00007 0.00004 2.09947 A24 2.10001 -0.00028 -0.00001 -0.00142 -0.00143 2.09858 A25 2.09645 -0.00028 0.00006 -0.00110 -0.00104 2.09540 A26 2.09836 -0.00005 0.00000 -0.00084 -0.00083 2.09753 A27 2.08836 0.00033 -0.00006 0.00193 0.00187 2.09023 A28 2.11232 0.00010 -0.00012 0.00096 0.00084 2.11316 A29 2.08673 -0.00018 -0.00017 -0.00295 -0.00312 2.08361 A30 2.08408 0.00008 0.00030 0.00199 0.00229 2.08637 A31 2.17542 -0.00013 0.00024 0.00103 0.00122 2.17664 A32 1.99756 0.00014 -0.00098 -0.00313 -0.00416 1.99340 A33 2.11007 -0.00001 0.00080 0.00196 0.00270 2.11277 D1 -3.06367 -0.00018 0.00204 0.01869 0.02073 -3.04294 D2 -0.96438 -0.00014 0.00235 0.02059 0.02293 -0.94145 D3 1.15461 -0.00027 0.00227 0.01766 0.01993 1.17454 D4 1.04074 0.00020 0.00131 0.02805 0.02937 1.07011 D5 3.14003 0.00024 0.00162 0.02995 0.03157 -3.11158 D6 -1.02416 0.00011 0.00155 0.02702 0.02857 -0.99559 D7 -0.96888 0.00014 0.00229 0.03131 0.03360 -0.93527 D8 1.13042 0.00018 0.00260 0.03321 0.03581 1.16622 D9 -3.03378 0.00005 0.00252 0.03028 0.03281 -3.00097 D10 -0.49237 -0.00005 -0.00829 -0.11790 -0.12617 -0.61854 D11 2.71144 -0.00041 -0.00577 -0.13202 -0.13778 2.57366 D12 1.71237 -0.00046 -0.00728 -0.12506 -0.13233 1.58004 D13 -1.36700 -0.00082 -0.00476 -0.13918 -0.14394 -1.51095 D14 -2.61024 -0.00017 -0.00866 -0.12738 -0.13605 -2.74629 D15 0.59357 -0.00053 -0.00614 -0.14150 -0.14766 0.44591 D16 0.01270 -0.00038 0.00029 -0.00042 -0.00012 0.01258 D17 3.13670 0.00013 -0.00237 -0.00941 -0.01177 3.12494 D18 -2.24012 0.00003 -0.00035 0.00311 0.00275 -2.23737 D19 0.88388 0.00054 -0.00301 -0.00588 -0.00889 0.87499 D20 2.06489 -0.00040 0.00020 -0.00102 -0.00083 2.06406 D21 -1.09429 0.00010 -0.00245 -0.01002 -0.01248 -1.10677 D22 -3.10108 -0.00011 0.00142 -0.00112 0.00029 -3.10079 D23 0.04779 -0.00015 0.00176 -0.00231 -0.00056 0.04723 D24 -0.02109 0.00029 -0.00107 0.01290 0.01182 -0.00927 D25 3.12779 0.00024 -0.00074 0.01172 0.01097 3.13876 D26 3.09523 0.00009 -0.00152 0.00325 0.00172 3.09694 D27 -0.05767 -0.00000 -0.00098 0.00371 0.00272 -0.05496 D28 0.01342 -0.00022 0.00090 -0.01035 -0.00946 0.00396 D29 -3.13948 -0.00032 0.00143 -0.00989 -0.00845 3.13525 D30 0.01473 -0.00014 0.00051 -0.00611 -0.00560 0.00913 D31 -3.12833 -0.00013 0.00043 -0.00569 -0.00526 -3.13359 D32 -3.13408 -0.00009 0.00018 -0.00493 -0.00476 -3.13884 D33 0.00604 -0.00008 0.00010 -0.00452 -0.00442 0.00163 D34 -0.00017 -0.00008 0.00026 -0.00353 -0.00327 -0.00344 D35 3.13906 0.00009 -0.00016 0.00390 0.00375 -3.14038 D36 -3.14028 -0.00010 0.00034 -0.00395 -0.00361 3.13929 D37 -0.00106 0.00008 -0.00008 0.00348 0.00341 0.00235 D38 -0.00747 0.00015 -0.00044 0.00606 0.00562 -0.00185 D39 3.14014 0.00018 -0.00056 0.00717 0.00662 -3.13643 D40 3.13649 -0.00002 -0.00002 -0.00137 -0.00139 3.13510 D41 0.00092 0.00001 -0.00014 -0.00026 -0.00040 0.00052 D42 0.00073 0.00000 -0.00015 0.00096 0.00082 0.00155 D43 -3.12957 0.00010 -0.00068 0.00053 -0.00015 -3.12972 D44 3.13633 -0.00003 -0.00003 -0.00015 -0.00018 3.13616 D45 0.00603 0.00007 -0.00056 -0.00058 -0.00115 0.00488 Item Value Threshold Converged? Maximum Force 0.006093 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.278563 0.001800 NO RMS Displacement 0.089485 0.001200 NO Predicted change in Energy=-2.560626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042538 -0.117503 0.013580 2 6 0 0.188848 0.295775 1.468405 3 1 0 1.259111 0.300902 1.694187 4 1 0 -0.215290 1.294915 1.656926 5 1 0 -0.275974 -0.407489 2.165137 6 6 0 -1.481601 -0.042980 -0.492014 7 6 0 -2.578440 -0.341052 0.328149 8 6 0 -3.878902 -0.309737 -0.179959 9 6 0 -4.105200 0.009285 -1.518925 10 6 0 -3.020860 0.301605 -2.347959 11 6 0 -1.723643 0.275793 -1.836527 12 1 0 -0.885110 0.516000 -2.487774 13 1 0 -3.184261 0.556343 -3.391819 14 1 0 -5.117492 0.034420 -1.912774 15 1 0 -4.715783 -0.536948 0.475165 16 1 0 -2.423900 -0.594057 1.371933 17 6 0 0.480784 -1.530795 -0.251867 18 8 0 0.999113 -2.241195 0.579507 19 1 0 0.321916 -1.888347 -1.294558 20 1 0 0.559855 0.531077 -0.643260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529985 0.000000 3 H 2.166516 1.093831 0.000000 4 H 2.173788 1.094143 1.778569 0.000000 5 H 2.183525 1.093652 1.755021 1.777679 0.000000 6 C 1.527115 2.597767 3.522673 2.830450 2.940553 7 C 2.565098 3.060003 4.123707 3.166467 2.946233 8 C 3.846049 4.430614 5.503133 4.401262 4.300014 9 C 4.343946 5.238804 6.259789 5.183655 5.330008 10 C 3.823992 4.986671 5.887027 4.989688 5.329657 11 C 2.530551 3.818455 4.622055 3.939283 4.309981 12 H 2.714411 4.105270 4.704546 4.270118 4.782621 13 H 4.682012 5.921785 6.758421 5.903398 6.345618 14 H 5.430384 6.297453 7.330910 6.193802 6.345466 15 H 4.714680 5.073003 6.155271 5.000672 4.752333 16 H 2.782644 2.761803 3.803862 2.920170 2.297295 17 C 1.530270 2.526049 2.783529 3.480323 2.770634 18 O 2.432155 2.807648 2.787896 3.890974 2.739078 19 H 2.231578 3.524494 3.821484 4.374129 3.810499 20 H 1.102258 2.156882 2.450632 2.544632 3.076786 6 7 8 9 10 6 C 0.000000 7 C 1.401631 0.000000 8 C 2.432198 1.396551 0.000000 9 C 2.817899 2.421862 1.394925 0.000000 10 C 2.435691 2.787525 2.410434 1.395901 0.000000 11 C 1.402825 2.407695 2.780684 2.417377 1.394633 12 H 2.156692 3.395781 3.869191 3.400648 2.151033 13 H 3.415715 3.874338 3.398332 2.157575 1.086847 14 H 3.904389 3.407271 2.157590 1.086500 2.157924 15 H 3.411652 2.151330 1.086822 2.155824 3.397935 16 H 2.160072 1.085072 2.146215 3.398214 3.872488 17 C 2.474312 3.333281 4.528026 5.000853 4.473567 18 O 3.483424 4.058646 5.301165 5.960041 5.585344 19 H 2.702245 3.665974 4.623982 4.821898 4.132759 20 H 2.126019 3.398991 4.541385 4.775122 3.972427 11 12 13 14 15 11 C 0.000000 12 H 1.088559 0.000000 13 H 2.151987 2.470834 0.000000 14 H 3.403275 4.298325 2.489449 0.000000 15 H 3.867476 4.955982 4.300512 2.487988 0.000000 16 H 3.397236 4.300865 4.959325 4.294150 2.461744 17 C 3.261044 3.324804 5.258136 6.045594 5.340470 18 O 4.425590 4.534384 6.410793 6.985896 5.964510 19 H 3.026804 2.943053 4.761122 5.802274 5.507868 20 H 2.589096 2.343157 4.644741 5.838715 5.497627 16 17 18 19 20 16 H 0.000000 17 C 3.457079 0.000000 18 O 3.880466 1.210172 0.000000 19 H 4.040404 1.113681 2.023665 0.000000 20 H 3.772230 2.100181 3.061634 2.516827 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324147 -0.204966 0.607458 2 6 0 -2.052537 1.058286 1.070597 3 1 0 -3.082372 0.819306 1.351302 4 1 0 -1.547137 1.503535 1.932845 5 1 0 -2.109250 1.804983 0.273538 6 6 0 0.166057 -0.057444 0.308112 7 6 0 0.702873 1.106287 -0.259452 8 6 0 2.063064 1.189450 -0.564936 9 6 0 2.908394 0.107500 -0.318733 10 6 0 2.384946 -1.059686 0.240033 11 6 0 1.027450 -1.137909 0.550011 12 1 0 0.630310 -2.048155 0.995760 13 1 0 3.034006 -1.907925 0.441146 14 1 0 3.966643 0.173823 -0.555787 15 1 0 2.460136 2.103911 -0.997689 16 1 0 0.061985 1.958316 -0.461168 17 6 0 -1.997364 -0.813643 -0.624620 18 8 0 -2.971703 -0.353503 -1.175482 19 1 0 -1.495728 -1.728514 -1.014055 20 1 0 -1.417385 -0.978506 1.387146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8319695 0.8144606 0.7607499 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.3505647674 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.68D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999008 -0.044267 -0.001538 -0.004517 Ang= -5.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.193547206 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870568 -0.000568968 -0.000503777 2 6 -0.000629161 0.000369400 0.000545394 3 1 -0.000020159 0.000035165 -0.000215100 4 1 0.000037460 0.000164954 -0.000026405 5 1 -0.000314687 -0.000047990 -0.000109672 6 6 0.000450161 0.000853656 -0.000709584 7 6 0.000019793 -0.000150143 -0.000357030 8 6 0.000640249 -0.000037743 0.000575776 9 6 0.000151350 0.000245999 -0.000411992 10 6 -0.000288817 -0.000002782 -0.000146102 11 6 -0.000012440 0.000128136 0.000156396 12 1 -0.000276967 0.000026798 0.000126005 13 1 -0.000005933 0.000022626 0.000005187 14 1 -0.000066162 -0.000061392 0.000002912 15 1 0.000006760 -0.000048145 -0.000000015 16 1 0.000415507 -0.000251272 0.000644914 17 6 -0.001997592 -0.001516027 0.000880298 18 8 0.000391855 0.000444044 -0.000647523 19 1 0.001061564 0.000216264 0.000191120 20 1 -0.000433351 0.000177419 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997592 RMS 0.000501698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002521585 RMS 0.000472537 Search for a local minimum. Step number 6 out of a maximum of 108 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 5 6 DE= -3.13D-04 DEPred=-2.56D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.2000D+00 1.0493D+00 Trust test= 1.22D+00 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00106 0.00243 0.00267 0.01278 0.01760 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01772 0.01833 0.03836 0.04085 0.05394 Eigenvalues --- 0.05521 0.05625 0.06929 0.14090 0.15917 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16049 0.16089 0.18591 0.19892 0.21347 Eigenvalues --- 0.21979 0.22017 0.23543 0.27109 0.27779 Eigenvalues --- 0.28604 0.29467 0.34161 0.34797 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34914 0.35263 0.38280 0.39054 0.41658 Eigenvalues --- 0.41790 0.42251 0.46505 0.81462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.16262337D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.60529 -1.60529 Iteration 1 RMS(Cart)= 0.12971577 RMS(Int)= 0.01163594 Iteration 2 RMS(Cart)= 0.02964356 RMS(Int)= 0.00020918 Iteration 3 RMS(Cart)= 0.00036017 RMS(Int)= 0.00002070 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89125 0.00019 0.00093 0.00126 0.00219 2.89344 R2 2.88583 -0.00090 -0.00211 -0.00501 -0.00712 2.87871 R3 2.89179 0.00053 -0.00563 0.00480 -0.00083 2.89096 R4 2.08297 -0.00013 0.00075 -0.00120 -0.00046 2.08251 R5 2.06704 -0.00006 0.00068 -0.00019 0.00049 2.06753 R6 2.06763 0.00013 -0.00126 0.00078 -0.00048 2.06715 R7 2.06670 0.00009 0.00002 0.00034 0.00037 2.06707 R8 2.64870 -0.00052 -0.00129 0.00118 -0.00011 2.64859 R9 2.65095 -0.00007 -0.00507 0.00128 -0.00378 2.64717 R10 2.63910 -0.00061 -0.00710 0.00208 -0.00502 2.63408 R11 2.05049 0.00074 -0.00228 0.00345 0.00117 2.05166 R12 2.63603 0.00049 -0.00450 0.00433 -0.00017 2.63585 R13 2.05380 0.00000 -0.00131 0.00072 -0.00060 2.05320 R14 2.63787 -0.00006 -0.00924 0.00476 -0.00448 2.63339 R15 2.05319 0.00006 -0.00089 0.00070 -0.00019 2.05300 R16 2.63547 0.00020 -0.00458 0.00390 -0.00068 2.63479 R17 2.05384 0.00000 -0.00078 0.00044 -0.00034 2.05351 R18 2.05708 -0.00028 -0.00119 0.00012 -0.00107 2.05601 R19 2.28689 -0.00054 -0.00934 0.00500 -0.00433 2.28256 R20 2.10455 -0.00040 -0.00418 0.00217 -0.00201 2.10254 A1 2.03102 -0.00145 0.00460 -0.01154 -0.00698 2.02404 A2 1.94195 0.00034 -0.00311 0.00713 0.00400 1.94595 A3 1.90185 0.00025 0.00313 0.00092 0.00402 1.90587 A4 1.88589 0.00068 -0.01079 0.00676 -0.00402 1.88186 A5 1.86397 0.00028 0.01152 -0.00412 0.00737 1.87134 A6 1.82675 0.00003 -0.00570 0.00167 -0.00401 1.82274 A7 1.92358 -0.00020 0.00562 -0.00224 0.00339 1.92697 A8 1.93333 0.00003 -0.00376 0.00165 -0.00212 1.93120 A9 1.94744 -0.00024 -0.00257 0.00020 -0.00238 1.94506 A10 1.89817 0.00005 0.00183 -0.00077 0.00106 1.89923 A11 1.86228 0.00030 -0.00060 0.00134 0.00075 1.86303 A12 1.89700 0.00009 -0.00034 -0.00021 -0.00057 1.89644 A13 2.13331 -0.00252 0.00016 -0.01235 -0.01223 2.12109 A14 2.08403 0.00211 0.00132 0.00888 0.01015 2.09418 A15 2.06477 0.00041 -0.00060 0.00221 0.00155 2.06632 A16 2.10719 -0.00005 -0.00154 0.00025 -0.00131 2.10588 A17 2.09557 -0.00029 0.00058 -0.00237 -0.00179 2.09378 A18 2.08041 0.00034 0.00097 0.00213 0.00310 2.08351 A19 2.10068 -0.00001 0.00046 -0.00086 -0.00041 2.10027 A20 2.08638 -0.00001 0.00090 0.00022 0.00112 2.08750 A21 2.09613 0.00002 -0.00137 0.00064 -0.00072 2.09541 A22 2.08513 0.00005 0.00223 -0.00021 0.00200 2.08713 A23 2.09947 -0.00007 0.00006 -0.00078 -0.00073 2.09875 A24 2.09858 0.00002 -0.00230 0.00104 -0.00127 2.09731 A25 2.09540 -0.00018 -0.00168 0.00014 -0.00154 2.09386 A26 2.09753 0.00009 -0.00134 0.00070 -0.00063 2.09689 A27 2.09023 0.00010 0.00300 -0.00083 0.00217 2.09240 A28 2.11316 -0.00021 0.00135 -0.00164 -0.00030 2.11286 A29 2.08361 0.00019 -0.00501 0.00123 -0.00378 2.07983 A30 2.08637 0.00002 0.00368 0.00042 0.00410 2.09047 A31 2.17664 0.00005 0.00196 0.00121 0.00313 2.17977 A32 1.99340 0.00033 -0.00668 -0.00080 -0.00752 1.98588 A33 2.11277 -0.00035 0.00434 0.00029 0.00458 2.11735 D1 -3.04294 0.00016 0.03328 -0.02936 0.00390 -3.03904 D2 -0.94145 0.00011 0.03681 -0.03072 0.00608 -0.93537 D3 1.17454 0.00007 0.03200 -0.02972 0.00228 1.17682 D4 1.07011 0.00010 0.04714 -0.03553 0.01163 1.08174 D5 -3.11158 0.00005 0.05068 -0.03689 0.01380 -3.09778 D6 -0.99559 0.00001 0.04586 -0.03588 0.01000 -0.98559 D7 -0.93527 -0.00028 0.05394 -0.04208 0.01186 -0.92341 D8 1.16622 -0.00033 0.05748 -0.04344 0.01403 1.18026 D9 -3.00097 -0.00037 0.05266 -0.04243 0.01024 -2.99073 D10 -0.61854 -0.00038 -0.20254 -0.04221 -0.24474 -0.86328 D11 2.57366 -0.00040 -0.22118 -0.01248 -0.23367 2.33999 D12 1.58004 -0.00044 -0.21243 -0.03562 -0.24802 1.33203 D13 -1.51095 -0.00047 -0.23107 -0.00589 -0.23694 -1.74788 D14 -2.74629 0.00004 -0.21840 -0.03257 -0.25099 -2.99728 D15 0.44591 0.00001 -0.23704 -0.00283 -0.23991 0.20600 D16 0.01258 -0.00096 -0.00019 0.03804 0.03786 0.05044 D17 3.12494 0.00009 -0.01889 0.06543 0.04655 -3.11170 D18 -2.23737 0.00016 0.00442 0.04264 0.04706 -2.19031 D19 0.87499 0.00120 -0.01428 0.07003 0.05576 0.93074 D20 2.06406 -0.00047 -0.00134 0.04364 0.04229 2.10635 D21 -1.10677 0.00058 -0.02003 0.07103 0.05099 -1.05579 D22 -3.10079 -0.00009 0.00047 0.00947 0.00987 -3.09092 D23 0.04723 -0.00013 -0.00090 0.00871 0.00777 0.05500 D24 -0.00927 -0.00002 0.01898 -0.01976 -0.00079 -0.01006 D25 3.13876 -0.00006 0.01761 -0.02051 -0.00289 3.13587 D26 3.09694 -0.00002 0.00275 -0.01072 -0.00804 3.08890 D27 -0.05496 -0.00008 0.00436 -0.01022 -0.00592 -0.06087 D28 0.00396 0.00005 -0.01518 0.01828 0.00311 0.00707 D29 3.13525 -0.00002 -0.01357 0.01878 0.00523 3.14048 D30 0.00913 -0.00002 -0.00899 0.00704 -0.00196 0.00717 D31 -3.13359 -0.00004 -0.00844 0.00388 -0.00456 -3.13815 D32 -3.13884 0.00001 -0.00764 0.00777 0.00011 -3.13873 D33 0.00163 0.00000 -0.00709 0.00461 -0.00249 -0.00087 D34 -0.00344 0.00003 -0.00525 0.00764 0.00240 -0.00104 D35 -3.14038 -0.00001 0.00601 -0.00565 0.00038 -3.14000 D36 3.13929 0.00005 -0.00580 0.01082 0.00501 -3.13888 D37 0.00235 0.00000 0.00547 -0.00247 0.00299 0.00534 D38 -0.00185 -0.00000 0.00903 -0.00915 -0.00011 -0.00196 D39 -3.13643 -0.00001 0.01062 -0.01057 0.00004 -3.13638 D40 3.13510 0.00004 -0.00224 0.00414 0.00191 3.13701 D41 0.00052 0.00004 -0.00064 0.00271 0.00207 0.00258 D42 0.00155 -0.00003 0.00131 -0.00399 -0.00268 -0.00114 D43 -3.12972 0.00003 -0.00024 -0.00450 -0.00477 -3.13450 D44 3.13616 -0.00003 -0.00029 -0.00256 -0.00285 3.13331 D45 0.00488 0.00003 -0.00184 -0.00308 -0.00494 -0.00005 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.478092 0.001800 NO RMS Displacement 0.157232 0.001200 NO Predicted change in Energy=-2.672504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035837 -0.158856 -0.009344 2 6 0 0.227605 0.402289 1.390697 3 1 0 1.298140 0.380059 1.615394 4 1 0 -0.127332 1.434266 1.465752 5 1 0 -0.268530 -0.195301 2.160913 6 6 0 -1.471645 -0.059475 -0.508510 7 6 0 -2.551826 -0.483878 0.277297 8 6 0 -3.853126 -0.440623 -0.220392 9 6 0 -4.097579 0.019116 -1.514394 10 6 0 -3.031725 0.437227 -2.308787 11 6 0 -1.731371 0.396350 -1.807383 12 1 0 -0.902276 0.729784 -2.427990 13 1 0 -3.212276 0.801608 -3.316495 14 1 0 -5.112531 0.053615 -1.900335 15 1 0 -4.678139 -0.770853 0.404746 16 1 0 -2.379113 -0.847053 1.285761 17 6 0 0.397235 -1.622125 -0.117394 18 8 0 0.840549 -2.280517 0.793080 19 1 0 0.250371 -2.059934 -1.129654 20 1 0 0.600041 0.370311 -0.737410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531144 0.000000 3 H 2.170184 1.094088 0.000000 4 H 2.173089 1.093887 1.779246 0.000000 5 H 2.183001 1.093846 1.755872 1.777266 0.000000 6 C 1.523348 2.589916 3.517936 2.817117 2.931170 7 C 2.553038 3.122530 4.166429 3.312080 2.974008 8 C 3.833488 4.467491 5.529844 4.498870 4.310467 9 C 4.335274 5.224328 6.248172 5.162052 5.311824 10 C 3.823362 4.930581 5.843817 4.865873 5.292783 11 C 2.532990 3.750379 4.570953 3.789937 4.270519 12 H 2.718501 3.995780 4.616611 4.032128 4.723923 13 H 4.685030 5.843791 6.696648 5.725995 6.297735 14 H 5.421606 6.282477 7.318717 6.171624 6.326139 15 H 4.700743 5.139523 6.205335 5.167023 4.781217 16 H 2.764391 2.892551 3.890586 3.210503 2.375970 17 C 1.529830 2.530092 2.796950 3.481816 2.769432 18 O 2.431745 2.816078 2.822101 3.897293 2.729313 19 H 2.225108 3.523525 3.819251 4.369007 3.817584 20 H 1.102016 2.160688 2.454206 2.552448 3.078086 6 7 8 9 10 6 C 0.000000 7 C 1.401572 0.000000 8 C 2.428938 1.393897 0.000000 9 C 2.813096 2.419197 1.394833 0.000000 10 C 2.433425 2.786856 2.409712 1.393529 0.000000 11 C 1.400823 2.407040 2.778652 2.413936 1.394272 12 H 2.152095 3.393018 3.866634 3.398481 2.152755 13 H 3.414094 3.873502 3.397011 2.154907 1.086669 14 H 3.899489 3.404143 2.156983 1.086401 2.154935 15 H 3.409062 2.149373 1.086507 2.155041 3.396086 16 H 2.159442 1.085691 2.146252 3.397682 3.872473 17 C 2.467298 3.185647 4.412723 4.984841 4.560800 18 O 3.460261 3.873262 5.142269 5.915900 5.657050 19 H 2.711640 3.509383 4.504177 4.834785 4.289325 20 H 2.128143 3.419581 4.555833 4.774377 3.957704 11 12 13 14 15 11 C 0.000000 12 H 1.087994 0.000000 13 H 2.152842 2.476025 0.000000 14 H 3.399757 4.296729 2.485151 0.000000 15 H 3.865142 4.953126 4.297561 2.486331 0.000000 16 H 3.396051 4.296442 4.959134 4.293481 2.463232 17 C 3.385450 3.543876 5.397898 6.028640 5.172689 18 O 4.532417 4.740743 6.543203 6.938431 5.734615 19 H 3.227995 3.285848 4.996060 5.815647 5.320369 20 H 2.565347 2.290030 4.622927 5.838336 5.519598 16 17 18 19 20 16 H 0.000000 17 C 3.205884 0.000000 18 O 3.558621 1.207879 0.000000 19 H 3.770875 1.112617 2.023333 0.000000 20 H 3.801389 2.096509 3.070364 2.486406 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316127 -0.503175 0.436892 2 6 0 -2.040994 0.358261 1.474628 3 1 0 -3.066081 0.003088 1.616324 4 1 0 -1.519854 0.324561 2.435808 5 1 0 -2.110620 1.400712 1.150674 6 6 0 0.165426 -0.207245 0.241915 7 6 0 0.631495 1.098990 0.039596 8 6 0 1.983425 1.342655 -0.196748 9 6 0 2.892132 0.285485 -0.243676 10 6 0 2.440711 -1.018799 -0.051365 11 6 0 1.088485 -1.259580 0.188434 12 1 0 0.740545 -2.278521 0.344727 13 1 0 3.141500 -1.848771 -0.081220 14 1 0 3.945745 0.477157 -0.426514 15 1 0 2.326587 2.362369 -0.348138 16 1 0 -0.062624 1.933247 0.070233 17 6 0 -1.994147 -0.420984 -0.932018 18 8 0 -2.947542 0.274243 -1.190219 19 1 0 -1.515238 -1.057446 -1.708858 20 1 0 -1.402062 -1.563989 0.722770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8349606 0.8078792 0.7781260 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.0372039762 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.979252 -0.202487 -0.001888 -0.007792 Ang= -23.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.193963255 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002595723 -0.001694899 -0.000010081 2 6 -0.000962221 0.000180258 0.000732197 3 1 0.000076796 0.000010257 -0.000305555 4 1 0.000152769 0.000299999 0.000044165 5 1 -0.000551456 0.000193852 -0.000202833 6 6 0.000489928 0.000530962 -0.001242575 7 6 0.000561781 0.000041251 0.000676618 8 6 -0.000795392 -0.000229488 0.000873380 9 6 -0.001439914 0.000051944 -0.000343668 10 6 0.000076549 0.000803878 -0.000863685 11 6 0.001019780 0.000403793 -0.000085254 12 1 -0.000300664 0.000035443 -0.000330541 13 1 0.000161567 -0.000019521 -0.000168879 14 1 -0.000213467 -0.000145590 0.000030277 15 1 -0.000188937 -0.000030141 0.000158381 16 1 0.000463646 -0.000568092 0.000583056 17 6 -0.002463433 0.002350435 -0.001958476 18 8 0.001596089 -0.002170619 0.002517194 19 1 0.000660786 -0.000838171 -0.000214907 20 1 -0.000939930 0.000794447 0.000111187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595723 RMS 0.000946867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003666774 RMS 0.000723318 Search for a local minimum. Step number 7 out of a maximum of 108 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 6 7 DE= -4.16D-04 DEPred=-2.67D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 1.7648D+00 1.8202D+00 Trust test= 1.56D+00 RLast= 6.07D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00033 0.00251 0.00277 0.01460 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01771 Eigenvalues --- 0.01815 0.01867 0.03878 0.04402 0.05295 Eigenvalues --- 0.05446 0.05519 0.06866 0.14375 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16017 Eigenvalues --- 0.16086 0.16099 0.18402 0.19835 0.21372 Eigenvalues --- 0.21978 0.22175 0.23554 0.25300 0.27892 Eigenvalues --- 0.28699 0.29165 0.34261 0.34795 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34821 Eigenvalues --- 0.34937 0.35083 0.38277 0.38953 0.41695 Eigenvalues --- 0.41792 0.42266 0.48543 0.92279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.99224177D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.31475 -0.06538 -1.24937 Iteration 1 RMS(Cart)= 0.13612432 RMS(Int)= 0.07538284 Iteration 2 RMS(Cart)= 0.13292683 RMS(Int)= 0.02605459 Iteration 3 RMS(Cart)= 0.06935760 RMS(Int)= 0.00112610 Iteration 4 RMS(Cart)= 0.00185396 RMS(Int)= 0.00005612 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00005611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89344 0.00028 0.00361 0.00320 0.00681 2.90025 R2 2.87871 0.00045 -0.01100 0.00436 -0.00664 2.87207 R3 2.89096 0.00055 -0.00547 0.00345 -0.00202 2.88894 R4 2.08251 -0.00023 -0.00002 -0.00165 -0.00168 2.08083 R5 2.06753 0.00001 0.00116 -0.00004 0.00112 2.06865 R6 2.06715 0.00024 -0.00162 0.00080 -0.00081 2.06633 R7 2.06707 0.00000 0.00050 -0.00043 0.00007 2.06714 R8 2.64859 0.00079 -0.00115 0.00466 0.00351 2.65209 R9 2.64717 0.00086 -0.00892 0.00319 -0.00573 2.64145 R10 2.63408 0.00110 -0.01212 0.00553 -0.00659 2.62750 R11 2.05166 0.00081 -0.00023 0.00243 0.00220 2.05386 R12 2.63585 0.00127 -0.00373 0.00515 0.00142 2.63727 R13 2.05320 0.00024 -0.00181 0.00121 -0.00060 2.05260 R14 2.63339 0.00182 -0.01309 0.00780 -0.00528 2.62810 R15 2.05300 0.00018 -0.00094 0.00090 -0.00004 2.05296 R16 2.63479 0.00126 -0.00446 0.00565 0.00119 2.63598 R17 2.05351 0.00012 -0.00105 0.00063 -0.00042 2.05309 R18 2.05601 -0.00003 -0.00233 0.00040 -0.00194 2.05408 R19 2.28256 0.00367 -0.01297 0.01106 -0.00190 2.28066 R20 2.10254 0.00044 -0.00590 0.00256 -0.00334 2.09920 A1 2.02404 -0.00192 -0.00560 -0.01299 -0.01864 2.00540 A2 1.94595 0.00018 0.00283 0.00364 0.00627 1.95222 A3 1.90587 0.00037 0.00773 -0.00181 0.00592 1.91179 A4 1.88186 0.00119 -0.01369 0.00809 -0.00566 1.87620 A5 1.87134 0.00015 0.01866 -0.00674 0.01194 1.88328 A6 1.82274 0.00023 -0.00972 0.01205 0.00236 1.82510 A7 1.92697 -0.00035 0.00883 -0.00269 0.00616 1.93313 A8 1.93120 0.00018 -0.00572 0.00126 -0.00449 1.92672 A9 1.94506 -0.00025 -0.00513 -0.00085 -0.00600 1.93906 A10 1.89923 -0.00000 0.00282 -0.00210 0.00073 1.89997 A11 1.86303 0.00047 0.00052 0.00468 0.00522 1.86826 A12 1.89644 -0.00003 -0.00101 -0.00022 -0.00131 1.89513 A13 2.12109 -0.00263 -0.01595 -0.00929 -0.02528 2.09580 A14 2.09418 0.00234 0.01437 0.00929 0.02364 2.11781 A15 2.06632 0.00031 0.00157 0.00085 0.00238 2.06870 A16 2.10588 0.00028 -0.00292 0.00175 -0.00118 2.10471 A17 2.09378 -0.00045 -0.00189 -0.00211 -0.00401 2.08978 A18 2.08351 0.00017 0.00483 0.00036 0.00519 2.08870 A19 2.10027 -0.00024 -0.00017 -0.00152 -0.00170 2.09857 A20 2.08750 0.00012 0.00218 0.00100 0.00317 2.09068 A21 2.09541 0.00012 -0.00201 0.00052 -0.00150 2.09391 A22 2.08713 -0.00018 0.00437 -0.00109 0.00327 2.09040 A23 2.09875 -0.00006 -0.00091 -0.00097 -0.00189 2.09686 A24 2.09731 0.00025 -0.00346 0.00208 -0.00138 2.09593 A25 2.09386 0.00020 -0.00333 0.00190 -0.00144 2.09243 A26 2.09689 0.00008 -0.00187 0.00069 -0.00119 2.09571 A27 2.09240 -0.00028 0.00519 -0.00255 0.00264 2.09505 A28 2.11286 -0.00036 0.00065 -0.00197 -0.00133 2.11153 A29 2.07983 0.00064 -0.00887 0.00433 -0.00453 2.07530 A30 2.09047 -0.00028 0.00825 -0.00238 0.00587 2.09634 A31 2.17977 -0.00016 0.00563 -0.00130 0.00433 2.18410 A32 1.98588 0.00104 -0.01508 0.00913 -0.00596 1.97992 A33 2.11735 -0.00087 0.00940 -0.00769 0.00170 2.11905 D1 -3.03904 0.00033 0.03103 -0.05619 -0.02516 -3.06420 D2 -0.93537 0.00022 0.03664 -0.05976 -0.02314 -0.95852 D3 1.17682 0.00013 0.02790 -0.05975 -0.03184 1.14498 D4 1.08174 0.00008 0.05198 -0.05996 -0.00796 1.07378 D5 -3.09778 -0.00004 0.05759 -0.06353 -0.00595 -3.10373 D6 -0.98559 -0.00012 0.04885 -0.06353 -0.01464 -1.00023 D7 -0.92341 -0.00052 0.05758 -0.07558 -0.01802 -0.94143 D8 1.18026 -0.00064 0.06319 -0.07915 -0.01601 1.16425 D9 -2.99073 -0.00072 0.05445 -0.07915 -0.02470 -3.01543 D10 -0.86328 -0.00019 -0.47942 -0.00921 -0.48872 -1.35201 D11 2.33999 -0.00053 -0.47936 -0.02559 -0.50503 1.83496 D12 1.33203 -0.00038 -0.49141 -0.00731 -0.49861 0.83342 D13 -1.74788 -0.00073 -0.49135 -0.02370 -0.51491 -2.26279 D14 -2.99728 0.00050 -0.49997 0.00710 -0.49292 2.79299 D15 0.20600 0.00016 -0.49991 -0.00929 -0.50922 -0.30322 D16 0.05044 -0.00086 0.04962 0.02418 0.07378 0.12422 D17 -3.11170 -0.00043 0.04650 0.03161 0.07811 -3.03359 D18 -2.19031 0.00059 0.06532 0.03224 0.09759 -2.09272 D19 0.93074 0.00102 0.06220 0.03968 0.10191 1.03266 D20 2.10635 -0.00019 0.05456 0.03085 0.08538 2.19173 D21 -1.05579 0.00024 0.05144 0.03828 0.08970 -0.96608 D22 -3.09092 -0.00046 0.01334 -0.02665 -0.01312 -3.10404 D23 0.05500 -0.00050 0.00951 -0.02917 -0.01948 0.03552 D24 -0.01006 -0.00005 0.01373 -0.01021 0.00350 -0.00656 D25 3.13587 -0.00009 0.00991 -0.01274 -0.00287 3.13300 D26 3.08890 0.00031 -0.00843 0.02569 0.01750 3.10640 D27 -0.06087 0.00022 -0.00438 0.02277 0.01857 -0.04231 D28 0.00707 0.00008 -0.00773 0.01018 0.00243 0.00950 D29 3.14048 -0.00001 -0.00369 0.00726 0.00350 -3.13921 D30 0.00717 0.00001 -0.00957 0.00405 -0.00548 0.00169 D31 -3.13815 0.00000 -0.01257 0.00265 -0.00993 3.13511 D32 -3.13873 0.00004 -0.00580 0.00656 0.00086 -3.13787 D33 -0.00087 0.00004 -0.00880 0.00516 -0.00359 -0.00445 D34 -0.00104 0.00000 -0.00093 0.00239 0.00145 0.00041 D35 -3.14000 -0.00005 0.00517 -0.00637 -0.00120 -3.14120 D36 -3.13888 0.00001 0.00208 0.00379 0.00589 -3.13299 D37 0.00534 -0.00005 0.00819 -0.00497 0.00324 0.00858 D38 -0.00196 0.00003 0.00688 -0.00244 0.00443 0.00247 D39 -3.13638 -0.00005 0.00833 -0.00837 -0.00003 -3.13641 D40 3.13701 0.00009 0.00078 0.00631 0.00708 -3.13910 D41 0.00258 -0.00000 0.00222 0.00038 0.00263 0.00521 D42 -0.00114 -0.00008 -0.00250 -0.00396 -0.00641 -0.00755 D43 -3.13450 0.00001 -0.00646 -0.00105 -0.00745 3.14124 D44 3.13331 0.00001 -0.00397 0.00197 -0.00198 3.13133 D45 -0.00005 0.00010 -0.00793 0.00488 -0.00301 -0.00306 Item Value Threshold Converged? Maximum Force 0.003667 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.975425 0.001800 NO RMS Displacement 0.330689 0.001200 NO Predicted change in Energy=-5.631082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023205 -0.255991 -0.048157 2 6 0 0.315087 0.588325 1.188020 3 1 0 1.376596 0.499162 1.440164 4 1 0 0.082289 1.641050 1.005753 5 1 0 -0.251241 0.252228 2.061455 6 6 0 -1.452809 -0.118451 -0.545358 7 6 0 -2.495992 -0.779819 0.120952 8 6 0 -3.801367 -0.697525 -0.350716 9 6 0 -4.088993 0.044650 -1.497060 10 6 0 -3.064416 0.703009 -2.168582 11 6 0 -1.755071 0.616175 -1.695482 12 1 0 -0.951436 1.129004 -2.217670 13 1 0 -3.283484 1.286121 -3.058728 14 1 0 -5.109560 0.108164 -1.863984 15 1 0 -4.597798 -1.219580 0.171738 16 1 0 -2.281836 -1.363225 1.012596 17 6 0 0.239902 -1.743141 0.189057 18 8 0 0.545152 -2.234238 1.248389 19 1 0 0.108231 -2.365915 -0.721328 20 1 0 0.650586 0.016006 -0.875506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534745 0.000000 3 H 2.178256 1.094682 0.000000 4 H 2.172699 1.093456 1.779845 0.000000 5 H 2.181914 1.093882 1.759782 1.776112 0.000000 6 C 1.519833 2.574798 3.511307 2.803269 2.894243 7 C 2.533312 3.303425 4.286380 3.645684 3.141589 8 C 3.815887 4.578898 5.608084 4.731989 4.395906 9 C 4.326700 5.186632 6.221457 5.119781 5.237791 10 C 3.829471 4.764553 5.726010 4.567065 5.100036 11 C 2.544349 3.549776 4.433205 3.423877 4.063070 12 H 2.736168 3.673573 4.381345 3.423629 4.423791 13 H 4.697985 5.609946 6.525004 5.289084 6.039843 14 H 5.413025 6.242761 7.289752 6.127024 6.247646 15 H 4.680145 5.332709 6.344791 5.548153 4.962843 16 H 2.729941 3.253203 4.127400 3.822932 2.798770 17 C 1.528761 2.537579 2.808071 3.484908 2.780035 18 O 2.432596 2.832566 2.863486 3.910367 2.734562 19 H 2.218607 3.523625 3.806503 4.363399 3.837678 20 H 1.101129 2.167544 2.474441 2.550072 3.081369 6 7 8 9 10 6 C 0.000000 7 C 1.403427 0.000000 8 C 2.426712 1.390411 0.000000 9 C 2.807455 2.415649 1.395585 0.000000 10 C 2.430418 2.786368 2.410234 1.390732 0.000000 11 C 1.397793 2.407736 2.778764 2.411058 1.394901 12 H 2.145729 3.390931 3.865725 3.396964 2.156053 13 H 3.411924 3.872804 3.396525 2.151488 1.086449 14 H 3.893836 3.399885 2.156498 1.086381 2.151565 15 H 3.408470 2.147919 1.086188 2.154541 3.394806 16 H 2.159622 1.086856 2.147265 3.397985 3.873196 17 C 2.458506 2.901336 4.209100 4.977803 4.739265 18 O 3.418468 3.554576 4.879636 5.848599 5.773395 19 H 2.742062 3.163402 4.266829 4.901966 4.645269 20 H 2.133389 3.395177 4.539209 4.780247 3.993152 11 12 13 14 15 11 C 0.000000 12 H 1.086970 0.000000 13 H 2.154835 2.484051 0.000000 14 H 3.396919 4.296184 2.479828 0.000000 15 H 3.864920 4.951876 4.294400 2.483741 0.000000 16 H 3.395466 4.291363 4.959638 4.293683 2.468067 17 C 3.619085 3.932028 5.669108 6.021549 4.865980 18 O 4.699176 5.056159 6.752972 6.866547 5.351508 19 H 3.648799 3.946695 5.504956 5.886600 4.925278 20 H 2.611466 2.367836 4.675100 5.845072 5.492626 16 17 18 19 20 16 H 0.000000 17 C 2.679873 0.000000 18 O 2.967511 1.206871 0.000000 19 H 3.118381 1.110849 2.021886 0.000000 20 H 3.750508 2.096796 3.096069 2.447748 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302943 -0.698222 -0.152739 2 6 0 -1.976361 -1.049556 1.180871 3 1 0 -3.004871 -1.387628 1.018994 4 1 0 -1.420510 -1.840632 1.691630 5 1 0 -2.025452 -0.177238 1.839071 6 6 0 0.164689 -0.317518 -0.047790 7 6 0 0.529459 0.959080 0.407012 8 6 0 1.867087 1.334088 0.465017 9 6 0 2.864802 0.442562 0.068275 10 6 0 2.517269 -0.824805 -0.386848 11 6 0 1.174462 -1.197565 -0.447415 12 1 0 0.898712 -2.187076 -0.802848 13 1 0 3.290217 -1.524497 -0.692383 14 1 0 3.909465 0.737110 0.114595 15 1 0 2.134341 2.327558 0.813435 16 1 0 -0.240231 1.661924 0.714978 17 6 0 -2.023593 0.442817 -0.870933 18 8 0 -2.927892 1.094019 -0.407558 19 1 0 -1.625365 0.646361 -1.887777 20 1 0 -1.382402 -1.553326 -0.841919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8497562 0.8515575 0.7567534 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.3962612345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.64D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937569 -0.347590 -0.001931 -0.011872 Ang= -40.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.193855060 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003748200 -0.004021115 0.002088277 2 6 -0.001039967 -0.000264346 0.000283713 3 1 0.000130100 -0.000047470 -0.000619560 4 1 0.000185530 0.000685443 0.000132634 5 1 -0.001065125 0.000060161 -0.000517331 6 6 -0.001566834 -0.002072366 -0.000016713 7 6 0.001751552 0.001094675 0.001247399 8 6 -0.003252711 -0.000204246 -0.000273649 9 6 -0.003492564 -0.001026367 0.000791412 10 6 0.001844122 0.002160168 -0.000881020 11 6 0.001882852 0.001385245 -0.000565349 12 1 -0.000000894 0.000320533 -0.001238455 13 1 0.000448340 0.000027337 -0.000400844 14 1 -0.000289845 -0.000229862 -0.000032479 15 1 -0.000323412 -0.000090501 0.000408126 16 1 0.000215079 -0.000241315 0.000324157 17 6 0.000117693 0.005579144 -0.005274317 18 8 0.001615814 -0.002861759 0.005410180 19 1 -0.000006965 -0.002171028 -0.000532913 20 1 -0.000900967 0.001917667 -0.000333270 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579144 RMS 0.001831068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006321506 RMS 0.001278005 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.08D-04 DEPred=-5.63D-04 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.25D+00 DXMaxT set to 8.82D-01 ITU= -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00252 0.00278 0.01512 0.01762 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01780 Eigenvalues --- 0.01817 0.01875 0.04050 0.04413 0.05186 Eigenvalues --- 0.05473 0.05516 0.06806 0.14446 0.15921 Eigenvalues --- 0.16000 0.16000 0.16006 0.16016 0.16029 Eigenvalues --- 0.16085 0.16100 0.18199 0.20018 0.21577 Eigenvalues --- 0.21988 0.22361 0.23582 0.25793 0.27909 Eigenvalues --- 0.28714 0.29357 0.34328 0.34798 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34819 0.34833 Eigenvalues --- 0.34937 0.35069 0.38298 0.38927 0.41784 Eigenvalues --- 0.41879 0.42250 0.48632 0.92585 RFO step: Lambda=-3.71374829D-04 EMin= 1.39858181D-03 Quartic linear search produced a step of -0.46695. Iteration 1 RMS(Cart)= 0.12309033 RMS(Int)= 0.00389107 Iteration 2 RMS(Cart)= 0.00713598 RMS(Int)= 0.00007654 Iteration 3 RMS(Cart)= 0.00002550 RMS(Int)= 0.00007555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90025 -0.00074 -0.00318 0.00083 -0.00234 2.89790 R2 2.87207 0.00293 0.00310 0.00484 0.00794 2.88001 R3 2.88894 -0.00030 0.00094 -0.00133 -0.00038 2.88856 R4 2.08083 0.00017 0.00078 -0.00027 0.00051 2.08134 R5 2.06865 -0.00001 -0.00052 -0.00008 -0.00061 2.06804 R6 2.06633 0.00060 0.00038 0.00061 0.00099 2.06732 R7 2.06714 0.00012 -0.00003 0.00002 -0.00001 2.06712 R8 2.65209 0.00124 -0.00164 0.00103 -0.00058 2.65151 R9 2.64145 0.00219 0.00267 0.00096 0.00365 2.64510 R10 2.62750 0.00381 0.00308 0.00205 0.00512 2.63262 R11 2.05386 0.00044 -0.00103 0.00066 -0.00037 2.05349 R12 2.63727 0.00102 -0.00066 0.00077 0.00009 2.63736 R13 2.05260 0.00048 0.00028 0.00034 0.00062 2.05322 R14 2.62810 0.00426 0.00247 0.00259 0.00504 2.63314 R15 2.05296 0.00027 0.00002 0.00027 0.00028 2.05325 R16 2.63598 0.00112 -0.00055 0.00064 0.00009 2.63607 R17 2.05309 0.00025 0.00019 0.00014 0.00033 2.05342 R18 2.05408 0.00075 0.00090 0.00028 0.00118 2.05526 R19 2.28066 0.00632 0.00089 0.00289 0.00377 2.28443 R20 2.09920 0.00165 0.00156 -0.00013 0.00143 2.10063 A1 2.00540 -0.00320 0.00870 -0.01125 -0.00258 2.00282 A2 1.95222 -0.00062 -0.00293 0.00072 -0.00215 1.95007 A3 1.91179 0.00099 -0.00276 -0.00161 -0.00442 1.90737 A4 1.87620 0.00366 0.00264 0.01106 0.01373 1.88993 A5 1.88328 -0.00034 -0.00558 -0.00322 -0.00887 1.87441 A6 1.82510 -0.00022 -0.00110 0.00584 0.00477 1.82987 A7 1.93313 -0.00060 -0.00288 -0.00071 -0.00359 1.92954 A8 1.92672 0.00065 0.00210 0.00028 0.00238 1.92910 A9 1.93906 -0.00095 0.00280 -0.00467 -0.00186 1.93720 A10 1.89997 -0.00008 -0.00034 -0.00053 -0.00087 1.89909 A11 1.86826 0.00102 -0.00244 0.00568 0.00324 1.87149 A12 1.89513 -0.00001 0.00061 0.00016 0.00079 1.89592 A13 2.09580 0.00178 0.01181 0.00100 0.01261 2.10841 A14 2.11781 -0.00176 -0.01104 0.00032 -0.01092 2.10689 A15 2.06870 0.00002 -0.00111 0.00036 -0.00085 2.06785 A16 2.10471 0.00059 0.00055 0.00054 0.00113 2.10584 A17 2.08978 -0.00043 0.00187 -0.00103 0.00081 2.09059 A18 2.08870 -0.00017 -0.00242 0.00050 -0.00195 2.08675 A19 2.09857 -0.00042 0.00079 -0.00062 0.00018 2.09875 A20 2.09068 0.00012 -0.00148 0.00054 -0.00095 2.08973 A21 2.09391 0.00030 0.00070 0.00009 0.00079 2.09470 A22 2.09040 -0.00062 -0.00153 -0.00038 -0.00193 2.08847 A23 2.09686 0.00010 0.00088 -0.00033 0.00056 2.09742 A24 2.09593 0.00051 0.00064 0.00071 0.00136 2.09729 A25 2.09243 0.00074 0.00067 0.00091 0.00158 2.09401 A26 2.09571 0.00012 0.00055 0.00031 0.00086 2.09657 A27 2.09505 -0.00086 -0.00123 -0.00121 -0.00244 2.09260 A28 2.11153 -0.00031 0.00062 -0.00075 -0.00009 2.11144 A29 2.07530 0.00113 0.00212 0.00233 0.00443 2.07972 A30 2.09634 -0.00081 -0.00274 -0.00157 -0.00433 2.09200 A31 2.18410 -0.00056 -0.00202 -0.00134 -0.00337 2.18073 A32 1.97992 0.00184 0.00278 0.00671 0.00948 1.98940 A33 2.11905 -0.00129 -0.00079 -0.00525 -0.00605 2.11301 D1 -3.06420 0.00123 0.01175 -0.02331 -0.01157 -3.07577 D2 -0.95852 0.00117 0.01081 -0.02426 -0.01345 -0.97197 D3 1.14498 0.00096 0.01487 -0.02695 -0.01210 1.13289 D4 1.07378 -0.00072 0.00372 -0.03006 -0.02634 1.04743 D5 -3.10373 -0.00078 0.00278 -0.03101 -0.02823 -3.13195 D6 -1.00023 -0.00099 0.00683 -0.03370 -0.02687 -1.02710 D7 -0.94143 -0.00070 0.00842 -0.03665 -0.02823 -0.96966 D8 1.16425 -0.00076 0.00748 -0.03760 -0.03011 1.13414 D9 -3.01543 -0.00097 0.01153 -0.04029 -0.02875 -3.04419 D10 -1.35201 0.00080 0.22821 -0.02491 0.20336 -1.14865 D11 1.83496 -0.00028 0.23582 -0.06902 0.16683 2.00179 D12 0.83342 0.00060 0.23283 -0.02325 0.20958 1.04300 D13 -2.26279 -0.00047 0.24044 -0.06736 0.17306 -2.08974 D14 2.79299 0.00194 0.23017 -0.01276 0.21739 3.01038 D15 -0.30322 0.00087 0.23778 -0.05687 0.18086 -0.12236 D16 0.12422 -0.00086 -0.03445 0.01514 -0.01929 0.10493 D17 -3.03359 -0.00096 -0.03647 0.02331 -0.01314 -3.04673 D18 -2.09272 0.00096 -0.04557 0.02088 -0.02468 -2.11740 D19 1.03266 0.00087 -0.04759 0.02906 -0.01853 1.01413 D20 2.19173 -0.00013 -0.03987 0.01707 -0.02283 2.16890 D21 -0.96608 -0.00022 -0.04189 0.02524 -0.01668 -0.98276 D22 -3.10404 -0.00094 0.00612 -0.03353 -0.02772 -3.13176 D23 0.03552 -0.00070 0.00910 -0.02925 -0.02041 0.01511 D24 -0.00656 0.00006 -0.00163 0.00935 0.00774 0.00118 D25 3.13300 0.00029 0.00134 0.01363 0.01504 -3.13514 D26 3.10640 0.00102 -0.00817 0.03502 0.02651 3.13291 D27 -0.04231 0.00103 -0.00867 0.03638 0.02743 -0.01488 D28 0.00950 -0.00008 -0.00114 -0.00843 -0.00953 -0.00003 D29 -3.13921 -0.00008 -0.00163 -0.00708 -0.00862 3.13536 D30 0.00169 0.00002 0.00256 -0.00395 -0.00145 0.00024 D31 3.13511 0.00012 0.00463 -0.00126 0.00338 3.13849 D32 -3.13787 -0.00021 -0.00040 -0.00822 -0.00874 3.13658 D33 -0.00445 -0.00012 0.00167 -0.00553 -0.00391 -0.00837 D34 0.00041 -0.00008 -0.00068 -0.00258 -0.00323 -0.00282 D35 -3.14120 -0.00009 0.00056 -0.00189 -0.00130 3.14068 D36 -3.13299 -0.00018 -0.00275 -0.00529 -0.00807 -3.14105 D37 0.00858 -0.00019 -0.00151 -0.00459 -0.00614 0.00244 D38 0.00247 0.00006 -0.00207 0.00352 0.00148 0.00395 D39 -3.13641 -0.00009 0.00001 0.00036 0.00033 -3.13607 D40 -3.13910 0.00008 -0.00330 0.00283 -0.00045 -3.13955 D41 0.00521 -0.00007 -0.00123 -0.00033 -0.00159 0.00362 D42 -0.00755 0.00002 0.00299 0.00208 0.00501 -0.00254 D43 3.14124 0.00001 0.00348 0.00069 0.00405 -3.13789 D44 3.13133 0.00017 0.00092 0.00524 0.00616 3.13748 D45 -0.00306 0.00016 0.00141 0.00386 0.00520 0.00214 Item Value Threshold Converged? Maximum Force 0.006322 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.341523 0.001800 NO RMS Displacement 0.126548 0.001200 NO Predicted change in Energy=-5.903026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022801 -0.232530 -0.041886 2 6 0 0.257231 0.524016 1.262283 3 1 0 1.317339 0.456757 1.525472 4 1 0 -0.014566 1.578738 1.159905 5 1 0 -0.310720 0.095911 2.093378 6 6 0 -1.456895 -0.125394 -0.546442 7 6 0 -2.518058 -0.686242 0.180277 8 6 0 -3.826463 -0.596634 -0.289656 9 6 0 -4.097961 0.054483 -1.493867 10 6 0 -3.053430 0.618400 -2.223603 11 6 0 -1.744025 0.526124 -1.751562 12 1 0 -0.930571 0.969956 -2.320921 13 1 0 -3.256858 1.131563 -3.159570 14 1 0 -5.118783 0.122902 -1.859642 15 1 0 -4.636466 -1.038854 0.283799 16 1 0 -2.319943 -1.191659 1.121623 17 6 0 0.334970 -1.714007 0.075238 18 8 0 0.686381 -2.263124 1.093248 19 1 0 0.236935 -2.279175 -0.876941 20 1 0 0.635318 0.154779 -0.835579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533505 0.000000 3 H 2.174328 1.094360 0.000000 4 H 2.173721 1.093980 1.779453 0.000000 5 H 2.179478 1.093875 1.761620 1.777036 0.000000 6 C 1.524035 2.575160 3.511140 2.809982 2.886406 7 C 2.545884 3.215228 4.222117 3.515293 3.023915 8 C 3.829074 4.510091 5.555450 4.622124 4.303361 9 C 4.335615 5.175376 6.213189 5.102938 5.216631 10 C 3.829972 4.808407 5.760670 4.648125 5.141184 11 C 2.541881 3.617774 4.485055 3.546218 4.125895 12 H 2.732036 3.801195 4.484553 3.650456 4.542489 13 H 4.694660 5.680732 6.582421 5.419436 6.111118 14 H 5.422140 6.229673 7.279706 6.106566 6.224513 15 H 4.694906 5.229557 6.263099 5.383430 4.824349 16 H 2.747825 3.099217 4.013750 3.604348 2.576649 17 C 1.528558 2.534535 2.789345 3.484372 2.786684 18 O 2.432032 2.825048 2.825364 3.905851 2.749457 19 H 2.225654 3.526269 3.797918 4.369838 3.842363 20 H 1.101398 2.163402 2.476066 2.536131 3.078513 6 7 8 9 10 6 C 0.000000 7 C 1.403117 0.000000 8 C 2.429579 1.393122 0.000000 9 C 2.811618 2.418166 1.395632 0.000000 10 C 2.432082 2.786997 2.411232 1.393399 0.000000 11 C 1.399726 2.408519 2.781061 2.414511 1.394948 12 H 2.150718 3.393980 3.868647 3.399186 2.153971 13 H 3.412953 3.873606 3.398165 2.154558 1.086625 14 H 3.898149 3.402904 2.157007 1.086531 2.154917 15 H 3.410774 2.150047 1.086515 2.155336 3.396993 16 H 2.159678 1.086658 2.148340 3.399266 3.873609 17 C 2.474057 3.034321 4.324256 5.023995 4.712329 18 O 3.442688 3.686258 5.005534 5.912224 5.769823 19 H 2.759903 3.353377 4.437009 4.961641 4.586496 20 H 2.130600 3.418050 4.557427 4.779889 3.968428 11 12 13 14 15 11 C 0.000000 12 H 1.087596 0.000000 13 H 2.153534 2.478117 0.000000 14 H 3.400479 4.297836 2.484748 0.000000 15 H 3.867566 4.955153 4.297769 2.485286 0.000000 16 H 3.396711 4.295817 4.960220 4.295290 2.468113 17 C 3.560562 3.814031 5.609143 6.071360 5.021405 18 O 4.666875 4.972312 6.720082 6.936325 5.521480 19 H 3.543849 3.742326 5.389817 5.951419 5.160984 20 H 2.576470 2.307112 4.637250 5.844604 5.519917 16 17 18 19 20 16 H 0.000000 17 C 2.901091 0.000000 18 O 3.191680 1.208868 0.000000 19 H 3.422656 1.111607 2.020867 0.000000 20 H 3.791715 2.100514 3.093418 2.466689 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306462 -0.694650 -0.006107 2 6 0 -1.967533 -0.738314 1.376903 3 1 0 -3.000884 -1.089837 1.297912 4 1 0 -1.417153 -1.408055 2.044225 5 1 0 -1.997706 0.257555 1.828454 6 6 0 0.166439 -0.303284 0.002726 7 6 0 0.565911 0.982409 0.397889 8 6 0 1.912189 1.340608 0.393660 9 6 0 2.883144 0.421035 -0.005616 10 6 0 2.499875 -0.860040 -0.397422 11 6 0 1.151060 -1.215797 -0.393598 12 1 0 0.854295 -2.217327 -0.696475 13 1 0 3.250004 -1.583630 -0.704795 14 1 0 3.932714 0.701998 -0.009249 15 1 0 2.204521 2.341265 0.699833 16 1 0 -0.180313 1.705729 0.715354 17 6 0 -2.046657 0.244997 -0.957772 18 8 0 -2.969518 0.960685 -0.645553 19 1 0 -1.656709 0.233010 -1.998670 20 1 0 -1.380430 -1.687963 -0.476144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8626023 0.8256278 0.7631614 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2778526355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.958976 -0.283329 -0.004631 -0.008216 Ang= -32.94 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997728 0.067265 -0.002882 0.002348 Ang= 7.73 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.194478300 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009251 -0.002886300 0.000176731 2 6 -0.001084751 -0.000241654 0.000287264 3 1 0.000084966 -0.000113118 -0.000135769 4 1 -0.000017553 0.000186538 0.000028900 5 1 -0.000429790 0.000360344 -0.000056460 6 6 -0.000294103 0.001457635 0.000320623 7 6 0.001289699 0.000281900 0.000526983 8 6 -0.001163812 -0.000226641 0.000204648 9 6 -0.001538976 -0.000140863 0.000053603 10 6 0.000403458 0.000681641 -0.000616862 11 6 0.001122664 -0.000025726 -0.000384318 12 1 -0.000135738 0.000038208 -0.000537464 13 1 0.000187993 0.000052620 -0.000179381 14 1 -0.000127727 -0.000056192 0.000019561 15 1 -0.000096643 -0.000066097 0.000221465 16 1 0.000520913 -0.000741826 0.000227060 17 6 -0.000377836 0.003177036 -0.002167295 18 8 0.000674606 -0.001461143 0.002667036 19 1 -0.000280521 -0.001011707 -0.000513417 20 1 -0.000746097 0.000735344 -0.000142911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177036 RMS 0.000941222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003105951 RMS 0.000613999 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 DE= -5.15D-04 DEPred=-5.90D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 1.4840D+00 2.3881D+00 Trust test= 8.73D-01 RLast= 7.96D-01 DXMaxT set to 1.48D+00 ITU= 1 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00250 0.00272 0.01512 0.01754 Eigenvalues --- 0.01765 0.01765 0.01765 0.01769 0.01779 Eigenvalues --- 0.01794 0.01890 0.04054 0.04362 0.05051 Eigenvalues --- 0.05490 0.05536 0.06744 0.14443 0.15911 Eigenvalues --- 0.15987 0.16000 0.16002 0.16010 0.16037 Eigenvalues --- 0.16071 0.16087 0.17964 0.18566 0.21386 Eigenvalues --- 0.21984 0.22063 0.23604 0.25251 0.28033 Eigenvalues --- 0.28731 0.29370 0.34206 0.34798 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34819 0.34820 Eigenvalues --- 0.34938 0.35047 0.38291 0.38924 0.41683 Eigenvalues --- 0.41811 0.42204 0.46682 0.86370 RFO step: Lambda=-2.06189432D-04 EMin= 8.10366859D-04 Quartic linear search produced a step of 0.12971. Iteration 1 RMS(Cart)= 0.04013540 RMS(Int)= 0.00063907 Iteration 2 RMS(Cart)= 0.00080118 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89790 -0.00006 0.00058 0.00020 0.00078 2.89869 R2 2.88001 -0.00002 0.00017 0.00075 0.00092 2.88093 R3 2.88856 -0.00068 -0.00031 -0.00490 -0.00521 2.88335 R4 2.08134 -0.00008 -0.00015 0.00007 -0.00009 2.08125 R5 2.06804 0.00006 0.00007 0.00023 0.00030 2.06834 R6 2.06732 0.00018 0.00002 0.00040 0.00042 2.06774 R7 2.06712 0.00004 0.00001 0.00007 0.00008 2.06720 R8 2.65151 -0.00001 0.00038 -0.00136 -0.00097 2.65054 R9 2.64510 0.00080 -0.00027 0.00068 0.00041 2.64551 R10 2.63262 0.00141 -0.00019 0.00181 0.00162 2.63424 R11 2.05349 0.00064 0.00024 0.00112 0.00135 2.05484 R12 2.63736 0.00090 0.00020 0.00054 0.00073 2.63809 R13 2.05322 0.00022 0.00000 0.00029 0.00029 2.05350 R14 2.63314 0.00188 -0.00003 0.00244 0.00241 2.63555 R15 2.05325 0.00011 0.00003 0.00006 0.00009 2.05333 R16 2.63607 0.00090 0.00017 0.00047 0.00064 2.63671 R17 2.05342 0.00014 -0.00001 0.00021 0.00020 2.05363 R18 2.05526 0.00020 -0.00010 0.00034 0.00024 2.05550 R19 2.28443 0.00311 0.00024 0.00195 0.00220 2.28663 R20 2.10063 0.00098 -0.00025 0.00194 0.00170 2.10233 A1 2.00282 -0.00184 -0.00275 -0.01304 -0.01581 1.98701 A2 1.95007 0.00017 0.00053 -0.00032 0.00021 1.95027 A3 1.90737 0.00055 0.00019 0.00314 0.00327 1.91064 A4 1.88993 0.00113 0.00105 0.00460 0.00561 1.89554 A5 1.87441 0.00008 0.00040 -0.00184 -0.00150 1.87291 A6 1.82987 0.00006 0.00092 0.00942 0.01032 1.84018 A7 1.92954 -0.00023 0.00033 0.00019 0.00052 1.93007 A8 1.92910 0.00004 -0.00027 -0.00127 -0.00155 1.92755 A9 1.93720 0.00009 -0.00102 -0.00029 -0.00131 1.93589 A10 1.89909 0.00007 -0.00002 0.00032 0.00030 1.89939 A11 1.87149 0.00023 0.00110 0.00338 0.00448 1.87597 A12 1.89592 -0.00020 -0.00007 -0.00223 -0.00231 1.89361 A13 2.10841 -0.00189 -0.00164 -0.00523 -0.00694 2.10147 A14 2.10689 0.00136 0.00165 0.00378 0.00536 2.11225 A15 2.06785 0.00053 0.00020 0.00146 0.00161 2.06946 A16 2.10584 0.00020 -0.00001 0.00047 0.00046 2.10630 A17 2.09059 -0.00045 -0.00041 -0.00224 -0.00266 2.08792 A18 2.08675 0.00025 0.00042 0.00180 0.00221 2.08896 A19 2.09875 -0.00025 -0.00020 -0.00075 -0.00095 2.09780 A20 2.08973 0.00001 0.00029 -0.00026 0.00003 2.08976 A21 2.09470 0.00024 -0.00009 0.00101 0.00092 2.09562 A22 2.08847 -0.00025 0.00017 -0.00057 -0.00041 2.08806 A23 2.09742 0.00004 -0.00017 0.00005 -0.00012 2.09730 A24 2.09729 0.00021 -0.00000 0.00054 0.00053 2.09782 A25 2.09401 0.00025 0.00002 0.00118 0.00119 2.09520 A26 2.09657 0.00010 -0.00004 0.00047 0.00043 2.09700 A27 2.09260 -0.00034 0.00003 -0.00164 -0.00162 2.09098 A28 2.11144 -0.00048 -0.00018 -0.00177 -0.00195 2.10949 A29 2.07972 0.00072 -0.00001 0.00368 0.00366 2.08338 A30 2.09200 -0.00025 0.00020 -0.00192 -0.00172 2.09028 A31 2.18073 -0.00037 0.00013 -0.00177 -0.00165 2.17908 A32 1.98940 0.00073 0.00046 0.00525 0.00570 1.99510 A33 2.11301 -0.00037 -0.00056 -0.00350 -0.00407 2.10894 D1 -3.07577 0.00027 -0.00476 -0.03484 -0.03959 -3.11536 D2 -0.97197 0.00024 -0.00475 -0.03515 -0.03989 -1.01186 D3 1.13289 0.00007 -0.00570 -0.03900 -0.04468 1.08821 D4 1.04743 0.00005 -0.00445 -0.03053 -0.03499 1.01244 D5 -3.13195 0.00001 -0.00443 -0.03084 -0.03529 3.11595 D6 -1.02710 -0.00015 -0.00538 -0.03469 -0.04008 -1.06718 D7 -0.96966 -0.00046 -0.00600 -0.04376 -0.04977 -1.01942 D8 1.13414 -0.00050 -0.00598 -0.04407 -0.05006 1.08408 D9 -3.04419 -0.00066 -0.00693 -0.04792 -0.05485 -3.09904 D10 -1.14865 -0.00004 -0.03702 -0.00182 -0.03882 -1.18747 D11 2.00179 -0.00004 -0.04387 -0.00370 -0.04754 1.95425 D12 1.04300 -0.00026 -0.03749 -0.00815 -0.04565 0.99736 D13 -2.08974 -0.00026 -0.04434 -0.01003 -0.05437 -2.14411 D14 3.01038 0.00039 -0.03574 0.00404 -0.03173 2.97865 D15 -0.12236 0.00039 -0.04259 0.00216 -0.04045 -0.16282 D16 0.10493 -0.00058 0.00707 -0.02497 -0.01792 0.08701 D17 -3.04673 -0.00096 0.00843 -0.02844 -0.02003 -3.06675 D18 -2.11740 0.00083 0.00946 -0.01131 -0.00183 -2.11922 D19 1.01413 0.00044 0.01082 -0.01478 -0.00393 1.01020 D20 2.16890 0.00020 0.00811 -0.01579 -0.00769 2.16121 D21 -0.98276 -0.00018 0.00947 -0.01926 -0.00980 -0.99256 D22 -3.13176 -0.00022 -0.00530 -0.01283 -0.01807 3.13336 D23 0.01511 -0.00035 -0.00517 -0.02078 -0.02589 -0.01079 D24 0.00118 -0.00021 0.00146 -0.01098 -0.00953 -0.00836 D25 -3.13514 -0.00034 0.00158 -0.01893 -0.01736 3.13068 D26 3.13291 0.00021 0.00571 0.01408 0.01987 -3.13040 D27 -0.01488 0.00017 0.00597 0.01268 0.01871 0.00383 D28 -0.00003 0.00022 -0.00092 0.01227 0.01134 0.01131 D29 3.13536 0.00018 -0.00066 0.01087 0.01019 -3.13764 D30 0.00024 0.00006 -0.00090 0.00233 0.00144 0.00168 D31 3.13849 0.00004 -0.00085 0.00138 0.00052 3.13901 D32 3.13658 0.00019 -0.00102 0.01025 0.00926 -3.13735 D33 -0.00837 0.00017 -0.00097 0.00930 0.00834 -0.00002 D34 -0.00282 0.00008 -0.00023 0.00528 0.00505 0.00223 D35 3.14068 -0.00002 -0.00032 -0.00008 -0.00041 3.14026 D36 -3.14105 0.00010 -0.00028 0.00624 0.00597 -3.13509 D37 0.00244 -0.00000 -0.00038 0.00088 0.00051 0.00295 D38 0.00395 -0.00007 0.00077 -0.00402 -0.00326 0.00069 D39 -3.13607 -0.00012 0.00004 -0.00648 -0.00643 3.14068 D40 -3.13955 0.00003 0.00086 0.00134 0.00220 -3.13735 D41 0.00362 -0.00002 0.00013 -0.00111 -0.00097 0.00265 D42 -0.00254 -0.00008 -0.00018 -0.00489 -0.00505 -0.00759 D43 -3.13789 -0.00004 -0.00044 -0.00349 -0.00391 3.14139 D44 3.13748 -0.00003 0.00054 -0.00243 -0.00189 3.13560 D45 0.00214 0.00001 0.00028 -0.00104 -0.00074 0.00139 Item Value Threshold Converged? Maximum Force 0.003106 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.130749 0.001800 NO RMS Displacement 0.040201 0.001200 NO Predicted change in Energy=-1.213598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015507 -0.247222 -0.051791 2 6 0 0.245897 0.539180 1.239002 3 1 0 1.293864 0.446115 1.540781 4 1 0 0.012642 1.598485 1.094982 5 1 0 -0.367747 0.157228 2.060104 6 6 0 -1.448642 -0.138582 -0.560206 7 6 0 -2.502951 -0.720756 0.158683 8 6 0 -3.816647 -0.616575 -0.295769 9 6 0 -4.098182 0.070025 -1.478217 10 6 0 -3.057483 0.649048 -2.204020 11 6 0 -1.743101 0.540233 -1.748630 12 1 0 -0.934951 0.993419 -2.318416 13 1 0 -3.267088 1.184708 -3.126040 14 1 0 -5.122212 0.149887 -1.832666 15 1 0 -4.621404 -1.075603 0.272127 16 1 0 -2.292577 -1.260848 1.078697 17 6 0 0.334690 -1.723958 0.105307 18 8 0 0.684868 -2.245351 1.139569 19 1 0 0.232556 -2.320692 -0.828044 20 1 0 0.644608 0.127269 -0.849902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533919 0.000000 3 H 2.175190 1.094516 0.000000 4 H 2.173134 1.094201 1.779950 0.000000 5 H 2.178933 1.093916 1.764681 1.775775 0.000000 6 C 1.524520 2.562806 3.503905 2.809341 2.849888 7 C 2.540848 3.211027 4.205661 3.547357 2.990879 8 C 3.826827 4.493946 5.533492 4.637255 4.247801 9 C 4.336308 5.145328 6.191118 5.084920 5.142321 10 C 3.832624 4.772713 5.744470 4.605487 5.065503 11 C 2.546356 3.589159 4.477972 3.505518 4.067523 12 H 2.742655 3.775706 4.490050 3.593789 4.493592 13 H 4.698320 5.640157 6.567116 5.361424 6.029758 14 H 5.422882 6.197039 7.254924 6.085745 6.144807 15 H 4.690994 5.218524 6.238229 5.413153 4.776016 16 H 2.736875 3.116031 3.998725 3.672885 2.584390 17 C 1.525801 2.532774 2.773052 3.481637 2.802412 18 O 2.429483 2.820673 2.788519 3.902429 2.779887 19 H 2.227866 3.528701 3.793801 4.371080 3.852512 20 H 1.101352 2.166140 2.497710 2.519212 3.081216 6 7 8 9 10 6 C 0.000000 7 C 1.402603 0.000000 8 C 2.430196 1.393978 0.000000 9 C 2.811818 2.418581 1.396018 0.000000 10 C 2.431225 2.786796 2.412375 1.394672 0.000000 11 C 1.399946 2.409421 2.783632 2.416738 1.395286 12 H 2.153278 3.396033 3.871350 3.400679 2.153328 13 H 3.411942 3.873513 3.399569 2.156051 1.086732 14 H 3.898396 3.403530 2.157317 1.086578 2.156425 15 H 3.411335 2.150960 1.086668 2.156370 3.398760 16 H 2.158173 1.087375 2.151054 3.401359 3.874147 17 C 2.477215 3.010227 4.315177 5.037486 4.740357 18 O 3.446676 3.667250 4.997674 5.923794 5.793300 19 H 2.767629 3.319100 4.425311 4.989343 4.640800 20 H 2.129858 3.412260 4.556662 4.784570 3.976352 11 12 13 14 15 11 C 0.000000 12 H 1.087722 0.000000 13 H 2.152938 2.475422 0.000000 14 H 3.402620 4.298913 2.486997 0.000000 15 H 3.870273 4.957994 4.300083 2.486522 0.000000 16 H 3.396998 4.297120 4.960870 4.298028 2.471499 17 C 3.588991 3.856236 5.645772 6.086445 5.001106 18 O 4.690012 5.007105 6.751199 6.949354 5.502480 19 H 3.596609 3.816755 5.460415 5.982188 5.130453 20 H 2.584455 2.324168 4.647618 5.850005 5.516950 16 17 18 19 20 16 H 0.000000 17 C 2.839804 0.000000 18 O 3.136579 1.210031 0.000000 19 H 3.336948 1.112504 2.020338 0.000000 20 H 3.778018 2.106066 3.096602 2.482495 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305088 -0.699014 -0.043301 2 6 0 -1.934191 -0.799699 1.352047 3 1 0 -2.980971 -1.111339 1.280653 4 1 0 -1.390746 -1.525295 1.964791 5 1 0 -1.913486 0.168595 1.860605 6 6 0 0.167296 -0.304005 -0.028537 7 6 0 0.553285 0.981803 0.377671 8 6 0 1.898626 1.345956 0.402714 9 6 0 2.880953 0.430868 0.019943 10 6 0 2.508843 -0.849107 -0.390309 11 6 0 1.161257 -1.209777 -0.417727 12 1 0 0.876180 -2.209215 -0.738655 13 1 0 3.266578 -1.567789 -0.690844 14 1 0 3.929392 0.715617 0.038464 15 1 0 2.180224 2.347093 0.717791 16 1 0 -0.205304 1.702402 0.673751 17 6 0 -2.062759 0.279639 -0.935625 18 8 0 -2.988181 0.970544 -0.574488 19 1 0 -1.688056 0.329797 -1.981927 20 1 0 -1.377686 -1.674196 -0.549983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8773289 0.8288107 0.7605142 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4464189969 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.69D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999908 -0.013244 -0.001715 -0.002370 Ang= -1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.194610819 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329916 -0.001305386 0.000125551 2 6 -0.000059966 0.000085857 -0.000002162 3 1 -0.000098498 -0.000059192 0.000047871 4 1 -0.000075299 0.000069439 0.000023191 5 1 -0.000063299 0.000188603 -0.000041440 6 6 -0.000047769 0.000582485 -0.000047419 7 6 0.000400195 -0.000057237 0.000294763 8 6 -0.000616568 -0.000218083 0.000074672 9 6 -0.000664217 -0.000144860 -0.000025919 10 6 0.000075176 0.000170283 -0.000366792 11 6 0.000589723 0.000195979 -0.000002408 12 1 -0.000020752 0.000101023 -0.000150948 13 1 0.000048432 0.000016181 -0.000091446 14 1 -0.000058362 0.000063930 0.000029360 15 1 -0.000048896 -0.000020671 0.000103132 16 1 0.000050767 -0.000029252 0.000182511 17 6 0.000430408 0.001133777 -0.001520548 18 8 0.000235117 -0.000683888 0.001513440 19 1 -0.000248552 -0.000267175 -0.000250294 20 1 -0.000157557 0.000178186 0.000104885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520548 RMS 0.000426530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656419 RMS 0.000265474 Search for a local minimum. Step number 10 out of a maximum of 108 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 8 9 10 DE= -1.33D-04 DEPred=-1.21D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4958D+00 5.4420D-01 Trust test= 1.09D+00 RLast= 1.81D-01 DXMaxT set to 1.48D+00 ITU= 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00146 0.00232 0.00271 0.01574 0.01754 Eigenvalues --- 0.01764 0.01765 0.01766 0.01769 0.01798 Eigenvalues --- 0.01876 0.01940 0.04128 0.04232 0.05116 Eigenvalues --- 0.05501 0.05544 0.06632 0.14663 0.15205 Eigenvalues --- 0.15932 0.16000 0.16002 0.16007 0.16034 Eigenvalues --- 0.16077 0.16131 0.16499 0.18499 0.21289 Eigenvalues --- 0.21954 0.21989 0.23581 0.25219 0.28109 Eigenvalues --- 0.28832 0.29305 0.34144 0.34801 0.34809 Eigenvalues --- 0.34810 0.34813 0.34813 0.34819 0.34831 Eigenvalues --- 0.34920 0.35046 0.38302 0.38825 0.41642 Eigenvalues --- 0.41845 0.42158 0.45315 0.81614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.40046722D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04247 -0.04247 Iteration 1 RMS(Cart)= 0.01759111 RMS(Int)= 0.00008231 Iteration 2 RMS(Cart)= 0.00012590 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89869 0.00012 0.00003 0.00045 0.00048 2.89917 R2 2.88093 0.00032 0.00004 0.00132 0.00136 2.88228 R3 2.88335 -0.00011 -0.00022 -0.00129 -0.00151 2.88184 R4 2.08125 -0.00011 -0.00000 -0.00022 -0.00023 2.08103 R5 2.06834 -0.00008 0.00001 -0.00026 -0.00025 2.06809 R6 2.06774 0.00008 0.00002 0.00020 0.00022 2.06796 R7 2.06720 -0.00006 0.00000 -0.00026 -0.00025 2.06695 R8 2.65054 0.00040 -0.00004 0.00047 0.00043 2.65097 R9 2.64551 0.00032 0.00002 0.00071 0.00073 2.64624 R10 2.63424 0.00072 0.00007 0.00166 0.00173 2.63597 R11 2.05484 0.00018 0.00006 0.00041 0.00047 2.05531 R12 2.63809 0.00040 0.00003 0.00068 0.00071 2.63880 R13 2.05350 0.00010 0.00001 0.00024 0.00025 2.05376 R14 2.63555 0.00080 0.00010 0.00172 0.00182 2.63737 R15 2.05333 0.00005 0.00000 0.00007 0.00007 2.05341 R16 2.63671 0.00055 0.00003 0.00111 0.00113 2.63784 R17 2.05363 0.00008 0.00001 0.00022 0.00023 2.05385 R18 2.05550 0.00011 0.00001 0.00027 0.00028 2.05578 R19 2.28663 0.00166 0.00009 0.00204 0.00214 2.28876 R20 2.10233 0.00038 0.00007 0.00115 0.00123 2.10355 A1 1.98701 -0.00071 -0.00067 -0.00390 -0.00458 1.98243 A2 1.95027 0.00024 0.00001 0.00198 0.00199 1.95226 A3 1.91064 0.00009 0.00014 -0.00152 -0.00140 1.90924 A4 1.89554 0.00049 0.00024 0.00360 0.00384 1.89938 A5 1.87291 0.00009 -0.00006 -0.00086 -0.00094 1.87197 A6 1.84018 -0.00017 0.00044 0.00097 0.00140 1.84159 A7 1.93007 0.00004 0.00002 0.00104 0.00106 1.93113 A8 1.92755 -0.00001 -0.00007 -0.00068 -0.00075 1.92681 A9 1.93589 0.00009 -0.00006 0.00086 0.00080 1.93669 A10 1.89939 0.00003 0.00001 0.00078 0.00080 1.90019 A11 1.87597 -0.00003 0.00019 -0.00022 -0.00003 1.87594 A12 1.89361 -0.00011 -0.00010 -0.00182 -0.00192 1.89170 A13 2.10147 -0.00034 -0.00029 -0.00135 -0.00164 2.09983 A14 2.11225 0.00025 0.00023 0.00100 0.00123 2.11348 A15 2.06946 0.00010 0.00007 0.00034 0.00041 2.06987 A16 2.10630 0.00012 0.00002 0.00053 0.00055 2.10685 A17 2.08792 -0.00008 -0.00011 -0.00038 -0.00049 2.08743 A18 2.08896 -0.00004 0.00009 -0.00015 -0.00006 2.08890 A19 2.09780 -0.00012 -0.00004 -0.00048 -0.00052 2.09728 A20 2.08976 0.00002 0.00000 -0.00022 -0.00022 2.08953 A21 2.09562 0.00011 0.00004 0.00071 0.00075 2.09637 A22 2.08806 -0.00009 -0.00002 -0.00039 -0.00040 2.08765 A23 2.09730 0.00004 -0.00001 0.00029 0.00028 2.09758 A24 2.09782 0.00005 0.00002 0.00011 0.00013 2.09795 A25 2.09520 0.00015 0.00005 0.00084 0.00089 2.09610 A26 2.09700 -0.00001 0.00002 -0.00003 -0.00001 2.09699 A27 2.09098 -0.00014 -0.00007 -0.00081 -0.00088 2.09010 A28 2.10949 -0.00015 -0.00008 -0.00082 -0.00091 2.10859 A29 2.08338 0.00023 0.00016 0.00173 0.00189 2.08527 A30 2.09028 -0.00008 -0.00007 -0.00090 -0.00097 2.08931 A31 2.17908 -0.00016 -0.00007 -0.00122 -0.00130 2.17779 A32 1.99510 0.00010 0.00024 0.00122 0.00146 1.99656 A33 2.10894 0.00005 -0.00017 -0.00006 -0.00024 2.10870 D1 -3.11536 0.00015 -0.00168 -0.01571 -0.01740 -3.13276 D2 -1.01186 0.00020 -0.00169 -0.01450 -0.01619 -1.02805 D3 1.08821 0.00010 -0.00190 -0.01667 -0.01857 1.06964 D4 1.01244 -0.00015 -0.00149 -0.01909 -0.02058 0.99187 D5 3.11595 -0.00009 -0.00150 -0.01787 -0.01937 3.09657 D6 -1.06718 -0.00019 -0.00170 -0.02004 -0.02175 -1.08892 D7 -1.01942 -0.00014 -0.00211 -0.02050 -0.02261 -1.04204 D8 1.08408 -0.00009 -0.00213 -0.01929 -0.02141 1.06267 D9 -3.09904 -0.00019 -0.00233 -0.02146 -0.02378 -3.12283 D10 -1.18747 -0.00008 -0.00165 0.02419 0.02255 -1.16492 D11 1.95425 -0.00009 -0.00202 0.02625 0.02424 1.97849 D12 0.99736 0.00010 -0.00194 0.02676 0.02482 1.02218 D13 -2.14411 0.00009 -0.00231 0.02882 0.02651 -2.11759 D14 2.97865 0.00019 -0.00135 0.02920 0.02785 3.00650 D15 -0.16282 0.00018 -0.00172 0.03126 0.02954 -0.13328 D16 0.08701 -0.00002 -0.00076 0.00127 0.00051 0.08752 D17 -3.06675 -0.00032 -0.00085 -0.00463 -0.00548 -3.07223 D18 -2.11922 0.00037 -0.00008 0.00222 0.00214 -2.11708 D19 1.01020 0.00006 -0.00017 -0.00367 -0.00384 1.00635 D20 2.16121 0.00012 -0.00033 0.00108 0.00075 2.16196 D21 -0.99256 -0.00018 -0.00042 -0.00482 -0.00523 -0.99779 D22 3.13336 0.00001 -0.00077 0.00299 0.00222 3.13558 D23 -0.01079 0.00004 -0.00110 0.00346 0.00236 -0.00843 D24 -0.00836 0.00002 -0.00040 0.00097 0.00057 -0.00779 D25 3.13068 0.00005 -0.00074 0.00144 0.00071 3.13139 D26 -3.13040 -0.00004 0.00084 -0.00473 -0.00389 -3.13429 D27 0.00383 0.00000 0.00079 -0.00277 -0.00198 0.00185 D28 0.01131 -0.00005 0.00048 -0.00271 -0.00222 0.00909 D29 -3.13764 -0.00001 0.00043 -0.00074 -0.00031 -3.13795 D30 0.00168 0.00001 0.00006 0.00040 0.00046 0.00214 D31 3.13901 0.00003 0.00002 0.00218 0.00220 3.14121 D32 -3.13735 -0.00003 0.00039 -0.00007 0.00032 -3.13703 D33 -0.00002 0.00000 0.00035 0.00171 0.00206 0.00204 D34 0.00223 -0.00001 0.00021 -0.00008 0.00013 0.00236 D35 3.14026 0.00003 -0.00002 0.00309 0.00307 -3.13985 D36 -3.13509 -0.00004 0.00025 -0.00186 -0.00161 -3.13670 D37 0.00295 0.00000 0.00002 0.00131 0.00133 0.00428 D38 0.00069 -0.00002 -0.00014 -0.00163 -0.00177 -0.00107 D39 3.14068 -0.00000 -0.00027 0.00020 -0.00007 3.14061 D40 -3.13735 -0.00006 0.00009 -0.00480 -0.00471 3.14113 D41 0.00265 -0.00004 -0.00004 -0.00297 -0.00301 -0.00037 D42 -0.00759 0.00005 -0.00021 0.00306 0.00285 -0.00475 D43 3.14139 0.00001 -0.00017 0.00108 0.00091 -3.14088 D44 3.13560 0.00003 -0.00008 0.00124 0.00116 3.13676 D45 0.00139 -0.00001 -0.00003 -0.00074 -0.00077 0.00062 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.046399 0.001800 NO RMS Displacement 0.017596 0.001200 NO Predicted change in Energy=-2.217544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013842 -0.244776 -0.051464 2 6 0 0.237265 0.529804 1.248788 3 1 0 1.279879 0.425754 1.564706 4 1 0 0.014014 1.591971 1.109181 5 1 0 -0.391149 0.148751 2.058882 6 6 0 -1.447584 -0.134933 -0.560058 7 6 0 -2.502452 -0.706475 0.166944 8 6 0 -3.817595 -0.604901 -0.286723 9 6 0 -4.099149 0.068339 -1.477262 10 6 0 -3.056938 0.636199 -2.211516 11 6 0 -1.741641 0.531684 -1.755918 12 1 0 -0.934190 0.977260 -2.332934 13 1 0 -3.266093 1.161356 -3.139801 14 1 0 -5.123715 0.149031 -1.830092 15 1 0 -4.622428 -1.054078 0.289143 16 1 0 -2.291559 -1.236295 1.093085 17 6 0 0.347332 -1.719849 0.087640 18 8 0 0.698732 -2.250878 1.117901 19 1 0 0.247339 -2.308254 -0.851982 20 1 0 0.644407 0.146299 -0.842969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534172 0.000000 3 H 2.176082 1.094384 0.000000 4 H 2.172905 1.094318 1.780444 0.000000 5 H 2.179630 1.093782 1.764448 1.774535 0.000000 6 C 1.525237 2.559788 3.502577 2.811552 2.838200 7 C 2.540482 3.194498 4.188283 3.535996 2.961156 8 C 3.827999 4.481878 5.520352 4.632065 4.220235 9 C 4.338280 5.142837 6.189932 5.092077 5.124456 10 C 3.834367 4.778785 5.754313 4.622907 5.057700 11 C 2.548204 3.597823 4.490807 3.523539 4.064870 12 H 2.746910 3.794898 4.516399 3.622860 4.502152 13 H 4.700231 5.650848 6.583264 5.385015 6.026357 14 H 5.424887 6.193915 7.253085 6.092427 6.125463 15 H 4.691487 5.200597 6.217250 5.400985 4.741571 16 H 2.735160 3.088414 3.967368 3.648975 2.542180 17 C 1.525003 2.534031 2.766763 3.481781 2.814750 18 O 2.428914 2.821750 2.775198 3.903384 2.798483 19 H 2.228673 3.530992 3.792271 4.371768 3.862341 20 H 1.101232 2.165245 2.505757 2.509632 3.081092 6 7 8 9 10 6 C 0.000000 7 C 1.402832 0.000000 8 C 2.431570 1.394895 0.000000 9 C 2.813073 2.419337 1.396392 0.000000 10 C 2.431455 2.786987 2.413246 1.395635 0.000000 11 C 1.400331 2.410242 2.785667 2.418714 1.395886 12 H 2.154910 3.397616 3.873530 3.402245 2.153398 13 H 3.412098 3.873823 3.400570 2.157012 1.086853 14 H 3.899687 3.404565 2.157858 1.086617 2.157403 15 H 3.412565 2.151757 1.086801 2.157273 3.400160 16 H 2.158280 1.087622 2.152048 3.402372 3.874587 17 C 2.480563 3.025637 4.327802 5.041599 4.735623 18 O 3.449557 3.679277 5.007936 5.927335 5.790102 19 H 2.771518 3.341445 4.443492 4.993108 4.629944 20 H 2.129685 3.413190 4.558857 4.786411 3.976540 11 12 13 14 15 11 C 0.000000 12 H 1.087871 0.000000 13 H 2.153038 2.474409 0.000000 14 H 3.404460 4.300108 2.488151 0.000000 15 H 3.872446 4.960314 4.301795 2.487954 0.000000 16 H 3.397790 4.298823 4.961428 4.299441 2.472342 17 C 3.582166 3.843940 5.636893 6.091203 5.018203 18 O 4.685820 4.999557 6.744717 6.953497 5.516694 19 H 3.583070 3.792603 5.442106 5.986917 5.156526 20 H 2.583645 2.324319 4.647342 5.851978 5.519251 16 17 18 19 20 16 H 0.000000 17 C 2.865046 0.000000 18 O 3.157822 1.211161 0.000000 19 H 3.373187 1.113153 2.021753 0.000000 20 H 3.778859 2.106370 3.097487 2.486479 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306689 -0.698217 -0.021479 2 6 0 -1.932095 -0.748853 1.378517 3 1 0 -2.984647 -1.042871 1.320535 4 1 0 -1.398297 -1.466561 2.008982 5 1 0 -1.890952 0.231799 1.861204 6 6 0 0.167258 -0.306026 -0.017597 7 6 0 0.555520 0.984388 0.372303 8 6 0 1.901638 1.349786 0.385823 9 6 0 2.882078 0.430543 0.006823 10 6 0 2.506916 -0.854412 -0.388070 11 6 0 1.158975 -1.216840 -0.402103 12 1 0 0.873684 -2.220347 -0.710397 13 1 0 3.262735 -1.576513 -0.685657 14 1 0 3.930901 0.714380 0.018803 15 1 0 2.184331 2.354006 0.690391 16 1 0 -0.201964 1.707924 0.664938 17 6 0 -2.064825 0.246335 -0.948133 18 8 0 -2.990075 0.950904 -0.609894 19 1 0 -1.688785 0.262703 -1.995718 20 1 0 -1.379069 -1.691975 -0.490432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8745182 0.8263324 0.7618074 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2851004538 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999934 0.011522 -0.000279 0.000261 Ang= 1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.194630805 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059381 -0.000000105 0.000060002 2 6 0.000112935 0.000012195 0.000027506 3 1 -0.000026435 -0.000008709 -0.000000507 4 1 -0.000022595 0.000000024 -0.000022300 5 1 -0.000008377 0.000022236 0.000034527 6 6 0.000017908 0.000126701 -0.000199541 7 6 -0.000108414 -0.000104687 -0.000029409 8 6 0.000090512 0.000030798 0.000095016 9 6 0.000079083 0.000088089 -0.000033591 10 6 -0.000094329 0.000063081 0.000106638 11 6 0.000024811 -0.000202262 0.000017943 12 1 -0.000016492 0.000001963 0.000023940 13 1 -0.000001997 -0.000008049 0.000003273 14 1 0.000009102 -0.000053318 -0.000048048 15 1 0.000012142 -0.000008983 -0.000010332 16 1 -0.000023108 0.000010638 -0.000018504 17 6 -0.000087856 -0.000148499 0.000089387 18 8 -0.000022260 0.000076868 -0.000162616 19 1 0.000026273 0.000074741 0.000063143 20 1 -0.000020283 0.000027278 0.000003472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202262 RMS 0.000069884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178416 RMS 0.000040920 Search for a local minimum. Step number 11 out of a maximum of 108 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 8 9 10 11 DE= -2.00D-05 DEPred=-2.22D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 2.4958D+00 2.6914D-01 Trust test= 9.01D-01 RLast= 8.97D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00159 0.00225 0.00273 0.01553 0.01763 Eigenvalues --- 0.01765 0.01765 0.01769 0.01779 0.01795 Eigenvalues --- 0.01837 0.01938 0.04137 0.04207 0.05094 Eigenvalues --- 0.05490 0.05540 0.06604 0.14539 0.15467 Eigenvalues --- 0.15927 0.16001 0.16002 0.16006 0.16030 Eigenvalues --- 0.16075 0.16113 0.16795 0.18548 0.21332 Eigenvalues --- 0.21930 0.21988 0.23581 0.24777 0.28080 Eigenvalues --- 0.28745 0.29307 0.34219 0.34799 0.34807 Eigenvalues --- 0.34812 0.34813 0.34816 0.34820 0.34824 Eigenvalues --- 0.34932 0.35037 0.38296 0.38819 0.41785 Eigenvalues --- 0.41861 0.42314 0.45438 0.82574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.24466179D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95507 0.08624 -0.04132 Iteration 1 RMS(Cart)= 0.00223791 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89917 0.00006 0.00001 0.00017 0.00019 2.89935 R2 2.88228 0.00004 -0.00002 0.00017 0.00015 2.88243 R3 2.88184 -0.00002 -0.00015 0.00006 -0.00009 2.88175 R4 2.08103 -0.00000 0.00001 -0.00003 -0.00002 2.08100 R5 2.06809 -0.00002 0.00002 -0.00009 -0.00007 2.06802 R6 2.06796 0.00001 0.00001 0.00002 0.00003 2.06799 R7 2.06695 0.00002 0.00001 0.00005 0.00006 2.06701 R8 2.65097 0.00006 -0.00006 0.00022 0.00016 2.65113 R9 2.64624 -0.00013 -0.00002 -0.00026 -0.00027 2.64597 R10 2.63597 -0.00012 -0.00001 -0.00021 -0.00022 2.63575 R11 2.05531 -0.00003 0.00003 -0.00009 -0.00005 2.05526 R12 2.63880 0.00002 -0.00000 0.00006 0.00005 2.63885 R13 2.05376 -0.00001 0.00000 -0.00002 -0.00002 2.05373 R14 2.63737 -0.00011 0.00002 -0.00023 -0.00021 2.63715 R15 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 R16 2.63784 -0.00000 -0.00002 0.00003 0.00001 2.63785 R17 2.05385 -0.00001 -0.00000 -0.00001 -0.00001 2.05384 R18 2.05578 -0.00002 -0.00000 -0.00005 -0.00006 2.05572 R19 2.28876 -0.00018 -0.00001 -0.00019 -0.00019 2.28857 R20 2.10355 -0.00010 0.00001 -0.00027 -0.00025 2.10330 A1 1.98243 0.00010 -0.00045 0.00075 0.00030 1.98273 A2 1.95226 0.00005 -0.00008 0.00045 0.00037 1.95264 A3 1.90924 -0.00005 0.00020 -0.00047 -0.00027 1.90897 A4 1.89938 -0.00012 0.00006 -0.00041 -0.00035 1.89903 A5 1.87197 -0.00001 -0.00002 -0.00022 -0.00024 1.87172 A6 1.84159 0.00003 0.00036 -0.00020 0.00016 1.84175 A7 1.93113 0.00000 -0.00003 0.00009 0.00007 1.93120 A8 1.92681 -0.00005 -0.00003 -0.00029 -0.00032 1.92649 A9 1.93669 0.00005 -0.00009 0.00031 0.00022 1.93690 A10 1.90019 0.00002 -0.00002 0.00016 0.00013 1.90032 A11 1.87594 -0.00002 0.00019 -0.00013 0.00006 1.87600 A12 1.89170 -0.00001 -0.00001 -0.00014 -0.00015 1.89155 A13 2.09983 -0.00004 -0.00021 0.00006 -0.00015 2.09968 A14 2.11348 0.00005 0.00017 0.00002 0.00019 2.11367 A15 2.06987 -0.00001 0.00005 -0.00009 -0.00004 2.06983 A16 2.10685 -0.00000 -0.00001 0.00002 0.00001 2.10686 A17 2.08743 0.00002 -0.00009 0.00017 0.00008 2.08751 A18 2.08890 -0.00002 0.00009 -0.00019 -0.00009 2.08881 A19 2.09728 -0.00001 -0.00002 -0.00002 -0.00003 2.09725 A20 2.08953 -0.00000 0.00001 -0.00001 0.00000 2.08953 A21 2.09637 0.00001 0.00000 0.00002 0.00003 2.09640 A22 2.08765 0.00000 0.00000 0.00002 0.00002 2.08767 A23 2.09758 0.00001 -0.00002 0.00008 0.00006 2.09764 A24 2.09795 -0.00002 0.00002 -0.00010 -0.00008 2.09787 A25 2.09610 0.00000 0.00001 -0.00000 0.00000 2.09610 A26 2.09699 -0.00001 0.00002 -0.00004 -0.00002 2.09696 A27 2.09010 0.00000 -0.00003 0.00004 0.00002 2.09012 A28 2.10859 0.00001 -0.00004 0.00007 0.00003 2.10861 A29 2.08527 -0.00001 0.00007 -0.00011 -0.00005 2.08522 A30 2.08931 -0.00000 -0.00003 0.00004 0.00001 2.08933 A31 2.17779 0.00003 -0.00001 0.00012 0.00011 2.17790 A32 1.99656 -0.00004 0.00017 -0.00037 -0.00020 1.99636 A33 2.10870 0.00001 -0.00016 0.00025 0.00009 2.10879 D1 -3.13276 -0.00002 -0.00085 -0.00000 -0.00086 -3.13362 D2 -1.02805 -0.00002 -0.00092 0.00006 -0.00086 -1.02891 D3 1.06964 -0.00003 -0.00101 -0.00010 -0.00112 1.06852 D4 0.99187 0.00003 -0.00052 -0.00039 -0.00091 0.99096 D5 3.09657 0.00003 -0.00059 -0.00032 -0.00091 3.09566 D6 -1.08892 0.00002 -0.00068 -0.00049 -0.00117 -1.09009 D7 -1.04204 -0.00001 -0.00104 -0.00012 -0.00117 -1.04320 D8 1.06267 -0.00001 -0.00111 -0.00006 -0.00117 1.06150 D9 -3.12283 -0.00002 -0.00120 -0.00022 -0.00142 -3.12425 D10 -1.16492 -0.00003 -0.00262 -0.00071 -0.00333 -1.16825 D11 1.97849 -0.00002 -0.00305 0.00005 -0.00300 1.97550 D12 1.02218 0.00001 -0.00300 0.00010 -0.00290 1.01928 D13 -2.11759 0.00002 -0.00344 0.00087 -0.00257 -2.12016 D14 3.00650 -0.00002 -0.00256 -0.00044 -0.00300 3.00349 D15 -0.13328 -0.00000 -0.00300 0.00033 -0.00267 -0.13595 D16 0.08752 0.00001 -0.00076 0.00038 -0.00038 0.08715 D17 -3.07223 0.00005 -0.00058 0.00071 0.00013 -3.07210 D18 -2.11708 -0.00006 -0.00017 -0.00060 -0.00077 -2.11785 D19 1.00635 -0.00002 0.00001 -0.00028 -0.00027 1.00609 D20 2.16196 -0.00001 -0.00035 -0.00005 -0.00041 2.16156 D21 -0.99779 0.00003 -0.00017 0.00027 0.00010 -0.99769 D22 3.13558 -0.00001 -0.00085 0.00012 -0.00073 3.13485 D23 -0.00843 -0.00000 -0.00118 0.00104 -0.00013 -0.00856 D24 -0.00779 -0.00002 -0.00042 -0.00063 -0.00105 -0.00884 D25 3.13139 -0.00002 -0.00075 0.00029 -0.00046 3.13093 D26 -3.13429 0.00003 0.00100 0.00056 0.00156 -3.13273 D27 0.00185 -0.00001 0.00086 -0.00102 -0.00016 0.00169 D28 0.00909 0.00004 0.00057 0.00132 0.00189 0.01097 D29 -3.13795 0.00000 0.00043 -0.00027 0.00016 -3.13778 D30 0.00214 0.00001 0.00004 0.00028 0.00032 0.00246 D31 3.14121 -0.00001 -0.00008 -0.00049 -0.00057 3.14064 D32 -3.13703 -0.00000 0.00037 -0.00065 -0.00028 -3.13731 D33 0.00204 -0.00002 0.00025 -0.00142 -0.00117 0.00087 D34 0.00236 -0.00001 0.00020 -0.00059 -0.00039 0.00197 D35 -3.13985 -0.00004 -0.00016 -0.00167 -0.00182 3.14151 D36 -3.13670 0.00001 0.00032 0.00019 0.00050 -3.13619 D37 0.00428 -0.00002 -0.00004 -0.00089 -0.00093 0.00335 D38 -0.00107 0.00002 -0.00006 0.00127 0.00121 0.00014 D39 3.14061 -0.00001 -0.00026 -0.00021 -0.00047 3.14014 D40 3.14113 0.00005 0.00030 0.00235 0.00265 -3.13940 D41 -0.00037 0.00002 0.00010 0.00087 0.00097 0.00060 D42 -0.00475 -0.00004 -0.00034 -0.00165 -0.00199 -0.00673 D43 -3.14088 -0.00000 -0.00020 -0.00006 -0.00026 -3.14115 D44 3.13676 -0.00001 -0.00013 -0.00018 -0.00031 3.13644 D45 0.00062 0.00003 0.00000 0.00141 0.00141 0.00203 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007667 0.001800 NO RMS Displacement 0.002238 0.001200 NO Predicted change in Energy=-6.209777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013826 -0.245349 -0.051381 2 6 0 0.238142 0.531165 1.247667 3 1 0 1.280467 0.426120 1.564089 4 1 0 0.016461 1.593377 1.105812 5 1 0 -0.391176 0.152809 2.058366 6 6 0 -1.447537 -0.135435 -0.560286 7 6 0 -2.502291 -0.708628 0.165750 8 6 0 -3.817397 -0.606392 -0.287513 9 6 0 -4.099136 0.068850 -1.476908 10 6 0 -3.057195 0.638364 -2.210046 11 6 0 -1.741716 0.532315 -1.755314 12 1 0 -0.934400 0.979003 -2.331602 13 1 0 -3.266483 1.164687 -3.137632 14 1 0 -5.123547 0.148655 -1.830409 15 1 0 -4.622012 -1.057300 0.287280 16 1 0 -2.291356 -1.239770 1.091092 17 6 0 0.346095 -1.720514 0.089461 18 8 0 0.697660 -2.250559 1.120054 19 1 0 0.245400 -2.309722 -0.849423 20 1 0 0.644482 0.144333 -0.843506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534270 0.000000 3 H 2.176191 1.094349 0.000000 4 H 2.172769 1.094331 1.780511 0.000000 5 H 2.179898 1.093813 1.764483 1.774476 0.000000 6 C 1.525317 2.560187 3.502901 2.812110 2.838366 7 C 2.540517 3.196498 4.189541 3.539357 2.963254 8 C 3.827958 4.483102 5.521117 4.634523 4.221200 9 C 4.338272 5.142861 6.189946 5.092422 5.123883 10 C 3.834433 4.777710 5.753647 4.621074 5.055964 11 C 2.548284 3.596906 4.490357 3.521801 4.063513 12 H 2.746981 3.792964 4.515276 3.619033 4.499946 13 H 4.700312 5.649300 6.582281 5.382222 6.024093 14 H 5.424890 6.194237 7.253344 6.093299 6.125188 15 H 4.691410 5.202562 6.218523 5.404768 4.743531 16 H 2.735189 3.091776 3.969488 3.654170 2.546680 17 C 1.524956 2.534393 2.766878 3.481882 2.815936 18 O 2.428855 2.822309 2.775147 3.903855 2.800387 19 H 2.228386 3.531073 3.792260 4.371446 3.863227 20 H 1.101220 2.165122 2.506071 2.508781 3.081156 6 7 8 9 10 6 C 0.000000 7 C 1.402919 0.000000 8 C 2.431551 1.394778 0.000000 9 C 2.812989 2.419238 1.396420 0.000000 10 C 2.431352 2.786882 2.413185 1.395522 0.000000 11 C 1.400187 2.410165 2.785596 2.418623 1.395891 12 H 2.154726 3.397521 3.873429 3.402123 2.153386 13 H 3.411978 3.873710 3.400501 2.156890 1.086846 14 H 3.899611 3.404493 2.157928 1.086623 2.157256 15 H 3.412549 2.151641 1.086789 2.157306 3.400083 16 H 2.158387 1.087596 2.151865 3.402232 3.874456 17 C 2.480275 3.023745 4.326436 5.041371 4.736499 18 O 3.449517 3.678034 5.007022 5.927320 5.790888 19 H 2.770770 3.338246 4.441103 4.992629 4.631375 20 H 2.129561 3.412963 4.558628 4.786315 3.976671 11 12 13 14 15 11 C 0.000000 12 H 1.087841 0.000000 13 H 2.153048 2.474425 0.000000 14 H 3.404352 4.299957 2.487939 0.000000 15 H 3.872359 4.960197 4.301710 2.488066 0.000000 16 H 3.397707 4.298735 4.961290 4.299326 2.472118 17 C 3.582930 3.845596 5.638195 6.090705 5.016082 18 O 4.686436 5.000762 6.745831 6.953267 5.515097 19 H 3.584193 3.795326 5.444331 5.985946 5.152898 20 H 2.583770 2.324645 4.647558 5.851851 5.518927 16 17 18 19 20 16 H 0.000000 17 C 2.861910 0.000000 18 O 3.155432 1.211061 0.000000 19 H 3.368313 1.113018 2.021604 0.000000 20 H 3.778566 2.106446 3.097402 2.486300 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306735 -0.698139 -0.024264 2 6 0 -1.931893 -0.755578 1.375687 3 1 0 -2.984649 -1.048496 1.316504 4 1 0 -1.398260 -1.477025 2.002035 5 1 0 -1.889782 0.222402 1.863754 6 6 0 0.167285 -0.305923 -0.019240 7 6 0 0.555217 0.984020 0.372853 8 6 0 1.901222 1.349310 0.388325 9 6 0 2.881994 0.430609 0.008765 10 6 0 2.507221 -0.853711 -0.388158 11 6 0 1.159199 -1.215734 -0.405082 12 1 0 0.874169 -2.218722 -0.715198 13 1 0 3.263277 -1.575200 -0.686598 14 1 0 3.930722 0.714826 0.020610 15 1 0 2.183584 2.353259 0.694047 16 1 0 -0.202423 1.707069 0.666191 17 6 0 -2.064754 0.250648 -0.946598 18 8 0 -2.990194 0.953387 -0.605441 19 1 0 -1.688599 0.271578 -1.993918 20 1 0 -1.379023 -1.689795 -0.497633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8745112 0.8265697 0.7616275 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2906919619 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001555 0.000002 -0.000040 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.194631394 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012532 -0.000007747 0.000025943 2 6 0.000018814 -0.000005257 -0.000010903 3 1 -0.000005871 -0.000009131 -0.000008502 4 1 -0.000007933 -0.000000005 -0.000004649 5 1 -0.000006045 0.000005616 0.000012218 6 6 0.000020840 0.000006384 -0.000076616 7 6 -0.000040103 0.000005749 0.000019314 8 6 0.000032699 -0.000029765 0.000017431 9 6 0.000017259 0.000027304 -0.000025484 10 6 -0.000038848 -0.000053608 -0.000018646 11 6 0.000014915 0.000020359 0.000066360 12 1 -0.000001641 -0.000000029 -0.000001713 13 1 0.000000738 0.000005386 0.000003777 14 1 -0.000000655 0.000011851 0.000004237 15 1 0.000000263 0.000003163 -0.000000354 16 1 -0.000001015 0.000003614 -0.000000442 17 6 -0.000028956 -0.000004474 0.000002434 18 8 0.000005488 -0.000001932 -0.000003519 19 1 0.000003007 0.000015081 0.000001342 20 1 0.000004512 0.000007441 -0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076616 RMS 0.000020586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036603 RMS 0.000010293 Search for a local minimum. Step number 12 out of a maximum of 108 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 8 9 10 11 12 DE= -5.89D-07 DEPred=-6.21D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 9.70D-03 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00161 0.00223 0.00272 0.01545 0.01752 Eigenvalues --- 0.01764 0.01765 0.01766 0.01773 0.01795 Eigenvalues --- 0.01906 0.02514 0.04139 0.04195 0.05044 Eigenvalues --- 0.05487 0.05531 0.06601 0.14346 0.15307 Eigenvalues --- 0.15651 0.15974 0.16001 0.16003 0.16021 Eigenvalues --- 0.16043 0.16138 0.16648 0.17992 0.21255 Eigenvalues --- 0.21900 0.21986 0.23576 0.24093 0.28165 Eigenvalues --- 0.28761 0.29342 0.34094 0.34755 0.34803 Eigenvalues --- 0.34812 0.34813 0.34815 0.34818 0.34822 Eigenvalues --- 0.34897 0.35018 0.38283 0.38816 0.40623 Eigenvalues --- 0.41800 0.42112 0.45337 0.82445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-8.68085063D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87880 0.12297 0.00490 -0.00667 Iteration 1 RMS(Cart)= 0.00027453 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89935 -0.00001 -0.00002 -0.00002 -0.00004 2.89931 R2 2.88243 -0.00000 -0.00001 0.00001 -0.00000 2.88243 R3 2.88175 -0.00001 -0.00003 -0.00002 -0.00005 2.88170 R4 2.08100 0.00001 0.00000 0.00002 0.00002 2.08102 R5 2.06802 -0.00001 0.00001 -0.00003 -0.00002 2.06800 R6 2.06799 0.00000 0.00000 0.00001 0.00001 2.06800 R7 2.06701 0.00001 -0.00001 0.00004 0.00003 2.06704 R8 2.65113 0.00002 -0.00003 0.00009 0.00007 2.65120 R9 2.64597 -0.00004 0.00004 -0.00014 -0.00010 2.64587 R10 2.63575 -0.00003 0.00004 -0.00011 -0.00007 2.63567 R11 2.05526 -0.00000 0.00002 -0.00002 -0.00001 2.05525 R12 2.63885 0.00002 -0.00000 0.00005 0.00005 2.63890 R13 2.05373 -0.00000 0.00001 -0.00001 -0.00001 2.05373 R14 2.63715 -0.00003 0.00005 -0.00012 -0.00008 2.63708 R15 2.05342 0.00000 -0.00000 0.00000 0.00000 2.05342 R16 2.63785 0.00002 0.00001 0.00004 0.00005 2.63790 R17 2.05384 -0.00000 0.00000 -0.00001 -0.00000 2.05384 R18 2.05572 -0.00000 0.00001 -0.00001 -0.00000 2.05572 R19 2.28857 -0.00000 0.00004 -0.00005 -0.00001 2.28856 R20 2.10330 -0.00001 0.00004 -0.00008 -0.00004 2.10326 A1 1.98273 0.00002 -0.00015 0.00027 0.00012 1.98285 A2 1.95264 0.00001 -0.00004 0.00013 0.00009 1.95273 A3 1.90897 -0.00001 0.00005 -0.00011 -0.00006 1.90892 A4 1.89903 -0.00003 0.00009 -0.00026 -0.00018 1.89885 A5 1.87172 0.00000 0.00002 -0.00003 -0.00001 1.87171 A6 1.84175 0.00001 0.00005 -0.00003 0.00002 1.84177 A7 1.93120 -0.00001 -0.00000 -0.00008 -0.00008 1.93112 A8 1.92649 -0.00001 0.00003 -0.00011 -0.00008 1.92641 A9 1.93690 0.00002 -0.00003 0.00016 0.00012 1.93703 A10 1.90032 0.00001 -0.00001 0.00009 0.00007 1.90039 A11 1.87600 0.00000 0.00002 -0.00000 0.00002 1.87602 A12 1.89155 -0.00000 -0.00000 -0.00005 -0.00005 1.89150 A13 2.09968 -0.00002 -0.00003 -0.00006 -0.00009 2.09959 A14 2.11367 0.00002 0.00002 0.00008 0.00010 2.11377 A15 2.06983 -0.00000 0.00002 -0.00002 -0.00000 2.06983 A16 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A17 2.08751 0.00000 -0.00003 0.00003 0.00000 2.08752 A18 2.08881 -0.00000 0.00003 -0.00003 -0.00001 2.08880 A19 2.09725 -0.00000 -0.00000 -0.00000 -0.00001 2.09724 A20 2.08953 0.00000 -0.00000 0.00001 0.00001 2.08954 A21 2.09640 -0.00000 0.00000 -0.00001 -0.00000 2.09639 A22 2.08767 -0.00000 -0.00001 0.00001 -0.00000 2.08767 A23 2.09764 0.00000 -0.00001 0.00003 0.00002 2.09766 A24 2.09787 -0.00000 0.00001 -0.00003 -0.00002 2.09785 A25 2.09610 0.00000 0.00001 -0.00001 0.00000 2.09610 A26 2.09696 0.00000 0.00001 0.00000 0.00001 2.09697 A27 2.09012 -0.00000 -0.00001 0.00001 -0.00001 2.09011 A28 2.10861 0.00000 -0.00002 0.00003 0.00001 2.10862 A29 2.08522 0.00000 0.00003 -0.00003 0.00001 2.08523 A30 2.08933 -0.00000 -0.00001 0.00000 -0.00001 2.08932 A31 2.17790 0.00001 -0.00003 0.00009 0.00007 2.17797 A32 1.99636 -0.00002 0.00006 -0.00019 -0.00013 1.99623 A33 2.10879 0.00001 -0.00004 0.00010 0.00006 2.10885 D1 -3.13362 -0.00001 -0.00019 -0.00009 -0.00028 -3.13390 D2 -1.02891 -0.00001 -0.00019 -0.00011 -0.00030 -1.02921 D3 1.06852 -0.00001 -0.00020 -0.00014 -0.00033 1.06819 D4 0.99096 0.00001 -0.00016 -0.00005 -0.00021 0.99074 D5 3.09566 0.00001 -0.00016 -0.00007 -0.00023 3.09544 D6 -1.09009 0.00000 -0.00016 -0.00010 -0.00026 -1.09035 D7 -1.04320 0.00000 -0.00023 -0.00003 -0.00026 -1.04346 D8 1.06150 -0.00000 -0.00023 -0.00004 -0.00027 1.06123 D9 -3.12425 -0.00000 -0.00024 -0.00007 -0.00031 -3.12456 D10 -1.16825 -0.00000 0.00018 -0.00016 0.00002 -1.16823 D11 1.97550 -0.00000 0.00009 -0.00009 0.00000 1.97550 D12 1.01928 0.00001 0.00009 0.00000 0.00009 1.01937 D13 -2.12016 0.00000 -0.00000 0.00008 0.00007 -2.12009 D14 3.00349 -0.00000 0.00020 -0.00018 0.00003 3.00352 D15 -0.13595 -0.00000 0.00011 -0.00010 0.00001 -0.13594 D16 0.08715 0.00000 -0.00007 -0.00014 -0.00021 0.08693 D17 -3.07210 0.00001 -0.00016 0.00014 -0.00001 -3.07212 D18 -2.11785 -0.00001 0.00008 -0.00039 -0.00030 -2.11815 D19 1.00609 -0.00000 -0.00000 -0.00010 -0.00010 1.00599 D20 2.16156 -0.00000 -0.00000 -0.00022 -0.00022 2.16134 D21 -0.99769 0.00000 -0.00009 0.00007 -0.00002 -0.99771 D22 3.13485 0.00001 -0.00003 0.00028 0.00025 3.13510 D23 -0.00856 0.00000 -0.00015 0.00032 0.00017 -0.00839 D24 -0.00884 0.00001 0.00006 0.00021 0.00027 -0.00857 D25 3.13093 0.00000 -0.00006 0.00025 0.00019 3.13112 D26 -3.13273 -0.00001 -0.00006 -0.00043 -0.00049 -3.13323 D27 0.00169 -0.00000 0.00014 -0.00022 -0.00008 0.00162 D28 0.01097 -0.00001 -0.00016 -0.00036 -0.00051 0.01046 D29 -3.13778 -0.00000 0.00005 -0.00014 -0.00010 -3.13788 D30 0.00246 -0.00000 -0.00003 -0.00008 -0.00011 0.00235 D31 3.14064 0.00000 0.00008 -0.00003 0.00004 3.14068 D32 -3.13731 -0.00000 0.00010 -0.00013 -0.00003 -3.13734 D33 0.00087 0.00000 0.00020 -0.00008 0.00012 0.00099 D34 0.00197 0.00000 0.00008 0.00011 0.00019 0.00216 D35 3.14151 0.00001 0.00022 -0.00003 0.00019 -3.14148 D36 -3.13619 -0.00000 -0.00002 0.00006 0.00003 -3.13616 D37 0.00335 0.00000 0.00012 -0.00008 0.00004 0.00339 D38 0.00014 -0.00001 -0.00017 -0.00026 -0.00043 -0.00029 D39 3.14014 0.00000 0.00001 0.00010 0.00011 3.14025 D40 -3.13940 -0.00001 -0.00031 -0.00012 -0.00044 -3.13984 D41 0.00060 0.00000 -0.00013 0.00023 0.00010 0.00070 D42 -0.00673 0.00001 0.00021 0.00039 0.00060 -0.00614 D43 -3.14115 0.00000 0.00001 0.00017 0.00018 -3.14097 D44 3.13644 0.00000 0.00003 0.00003 0.00006 3.13650 D45 0.00203 -0.00001 -0.00018 -0.00018 -0.00036 0.00168 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-4.338332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5253 -DE/DX = 0.0 ! ! R3 R(1,17) 1.525 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0943 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4029 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4002 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0876 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3964 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0868 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3955 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0866 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0868 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(17,18) 1.2111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.602 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8778 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.376 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.8062 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.2419 -DE/DX = 0.0 ! ! A6 A(17,1,20) 105.5245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6496 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.3795 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.9764 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8804 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4868 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3777 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.3028 -DE/DX = 0.0 ! ! A14 A(1,6,11) 121.1045 -DE/DX = 0.0 ! ! A15 A(7,6,11) 118.5926 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.7142 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.6058 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.6799 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.1636 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.7215 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.1147 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.6147 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.1862 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.1991 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.0977 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.1472 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.755 -DE/DX = 0.0 ! ! A28 A(6,11,10) 120.8146 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.4745 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.7096 -DE/DX = 0.0 ! ! A31 A(1,17,18) 124.7844 -DE/DX = 0.0 ! ! A32 A(1,17,19) 114.3829 -DE/DX = 0.0 ! ! A33 A(18,17,19) 120.8249 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.5429 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.9522 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.222 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 56.7776 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 177.3683 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -62.4575 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -59.7711 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 60.8196 -DE/DX = 0.0 ! ! D9 D(20,1,2,5) -179.0062 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -66.9358 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 113.1875 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) 58.4004 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) -121.4762 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 172.0874 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -7.7893 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 4.9931 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -176.0185 -DE/DX = 0.0 ! ! D18 D(6,1,17,18) -121.3438 -DE/DX = 0.0 ! ! D19 D(6,1,17,19) 57.6446 -DE/DX = 0.0 ! ! D20 D(20,1,17,18) 123.8482 -DE/DX = 0.0 ! ! D21 D(20,1,17,19) -57.1634 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 179.6139 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -0.4906 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -0.5064 -DE/DX = 0.0 ! ! D25 D(11,6,7,16) 179.3891 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -179.4925 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 0.097 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) 0.6288 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -179.7817 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.141 -DE/DX = 0.0 ! ! D31 D(6,7,8,15) 179.9452 -DE/DX = 0.0 ! ! D32 D(16,7,8,9) -179.7545 -DE/DX = 0.0 ! ! D33 D(16,7,8,15) 0.0498 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 0.113 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) -180.0046 -DE/DX = 0.0 ! ! D36 D(15,8,9,10) -179.6905 -DE/DX = 0.0 ! ! D37 D(15,8,9,14) 0.1919 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.0079 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) 179.9167 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.8745 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.0343 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) -0.3859 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) -179.9744 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) 179.705 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) 0.1164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013826 -0.245349 -0.051381 2 6 0 0.238142 0.531165 1.247667 3 1 0 1.280467 0.426120 1.564089 4 1 0 0.016461 1.593377 1.105812 5 1 0 -0.391176 0.152809 2.058366 6 6 0 -1.447537 -0.135435 -0.560286 7 6 0 -2.502291 -0.708628 0.165750 8 6 0 -3.817397 -0.606392 -0.287513 9 6 0 -4.099136 0.068850 -1.476908 10 6 0 -3.057195 0.638364 -2.210046 11 6 0 -1.741716 0.532315 -1.755314 12 1 0 -0.934400 0.979003 -2.331602 13 1 0 -3.266483 1.164687 -3.137632 14 1 0 -5.123547 0.148655 -1.830409 15 1 0 -4.622012 -1.057300 0.287280 16 1 0 -2.291356 -1.239770 1.091092 17 6 0 0.346095 -1.720514 0.089461 18 8 0 0.697660 -2.250559 1.120054 19 1 0 0.245400 -2.309722 -0.849423 20 1 0 0.644482 0.144333 -0.843506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534270 0.000000 3 H 2.176191 1.094349 0.000000 4 H 2.172769 1.094331 1.780511 0.000000 5 H 2.179898 1.093813 1.764483 1.774476 0.000000 6 C 1.525317 2.560187 3.502901 2.812110 2.838366 7 C 2.540517 3.196498 4.189541 3.539357 2.963254 8 C 3.827958 4.483102 5.521117 4.634523 4.221200 9 C 4.338272 5.142861 6.189946 5.092422 5.123883 10 C 3.834433 4.777710 5.753647 4.621074 5.055964 11 C 2.548284 3.596906 4.490357 3.521801 4.063513 12 H 2.746981 3.792964 4.515276 3.619033 4.499946 13 H 4.700312 5.649300 6.582281 5.382222 6.024093 14 H 5.424890 6.194237 7.253344 6.093299 6.125188 15 H 4.691410 5.202562 6.218523 5.404768 4.743531 16 H 2.735189 3.091776 3.969488 3.654170 2.546680 17 C 1.524956 2.534393 2.766878 3.481882 2.815936 18 O 2.428855 2.822309 2.775147 3.903855 2.800387 19 H 2.228386 3.531073 3.792260 4.371446 3.863227 20 H 1.101220 2.165122 2.506071 2.508781 3.081156 6 7 8 9 10 6 C 0.000000 7 C 1.402919 0.000000 8 C 2.431551 1.394778 0.000000 9 C 2.812989 2.419238 1.396420 0.000000 10 C 2.431352 2.786882 2.413185 1.395522 0.000000 11 C 1.400187 2.410165 2.785596 2.418623 1.395891 12 H 2.154726 3.397521 3.873429 3.402123 2.153386 13 H 3.411978 3.873710 3.400501 2.156890 1.086846 14 H 3.899611 3.404493 2.157928 1.086623 2.157256 15 H 3.412549 2.151641 1.086789 2.157306 3.400083 16 H 2.158387 1.087596 2.151865 3.402232 3.874456 17 C 2.480275 3.023745 4.326436 5.041371 4.736499 18 O 3.449517 3.678034 5.007022 5.927320 5.790888 19 H 2.770770 3.338246 4.441103 4.992629 4.631375 20 H 2.129561 3.412963 4.558628 4.786315 3.976671 11 12 13 14 15 11 C 0.000000 12 H 1.087841 0.000000 13 H 2.153048 2.474425 0.000000 14 H 3.404352 4.299957 2.487939 0.000000 15 H 3.872359 4.960197 4.301710 2.488066 0.000000 16 H 3.397707 4.298735 4.961290 4.299326 2.472118 17 C 3.582930 3.845596 5.638195 6.090705 5.016082 18 O 4.686436 5.000762 6.745831 6.953267 5.515097 19 H 3.584193 3.795326 5.444331 5.985946 5.152898 20 H 2.583770 2.324645 4.647558 5.851851 5.518927 16 17 18 19 20 16 H 0.000000 17 C 2.861910 0.000000 18 O 3.155432 1.211061 0.000000 19 H 3.368313 1.113018 2.021604 0.000000 20 H 3.778566 2.106446 3.097402 2.486300 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306735 -0.698139 -0.024264 2 6 0 -1.931893 -0.755578 1.375687 3 1 0 -2.984649 -1.048496 1.316504 4 1 0 -1.398260 -1.477025 2.002035 5 1 0 -1.889782 0.222402 1.863754 6 6 0 0.167285 -0.305923 -0.019240 7 6 0 0.555217 0.984020 0.372853 8 6 0 1.901222 1.349310 0.388325 9 6 0 2.881994 0.430609 0.008765 10 6 0 2.507221 -0.853711 -0.388158 11 6 0 1.159199 -1.215734 -0.405082 12 1 0 0.874169 -2.218722 -0.715198 13 1 0 3.263277 -1.575200 -0.686598 14 1 0 3.930722 0.714826 0.020610 15 1 0 2.183584 2.353259 0.694047 16 1 0 -0.202423 1.707069 0.666191 17 6 0 -2.064754 0.250648 -0.946598 18 8 0 -2.990194 0.953387 -0.605441 19 1 0 -1.688599 0.271578 -1.993918 20 1 0 -1.379023 -1.689795 -0.497633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8745112 0.8265697 0.7616275 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15088 -10.27634 -10.20830 -10.20611 -10.19657 Alpha occ. eigenvalues -- -10.19615 -10.19597 -10.19522 -10.19498 -10.18060 Alpha occ. eigenvalues -- -1.04625 -0.86372 -0.80331 -0.74976 -0.73054 Alpha occ. eigenvalues -- -0.66693 -0.61274 -0.60163 -0.55280 -0.51787 Alpha occ. eigenvalues -- -0.48936 -0.47111 -0.44658 -0.43949 -0.43444 Alpha occ. eigenvalues -- -0.42374 -0.39307 -0.38230 -0.37892 -0.36486 Alpha occ. eigenvalues -- -0.35962 -0.34322 -0.33768 -0.26153 -0.25580 Alpha occ. eigenvalues -- -0.24339 Alpha virt. eigenvalues -- -0.02879 -0.00896 0.00382 0.08811 0.10687 Alpha virt. eigenvalues -- 0.11899 0.13577 0.14656 0.15455 0.15931 Alpha virt. eigenvalues -- 0.17162 0.17494 0.19111 0.20431 0.22199 Alpha virt. eigenvalues -- 0.24397 0.27080 0.28853 0.30165 0.32387 Alpha virt. eigenvalues -- 0.34153 0.35135 0.46009 0.50726 0.52432 Alpha virt. eigenvalues -- 0.52593 0.53863 0.54303 0.55149 0.56322 Alpha virt. eigenvalues -- 0.56583 0.59007 0.59846 0.60112 0.61006 Alpha virt. eigenvalues -- 0.62024 0.63157 0.64927 0.66922 0.67934 Alpha virt. eigenvalues -- 0.70911 0.73533 0.75539 0.78114 0.80321 Alpha virt. eigenvalues -- 0.81542 0.83097 0.83479 0.83892 0.85469 Alpha virt. eigenvalues -- 0.86136 0.88238 0.89945 0.92361 0.92576 Alpha virt. eigenvalues -- 0.94430 0.94805 0.97342 0.98582 1.02029 Alpha virt. eigenvalues -- 1.03025 1.07190 1.09869 1.11519 1.13742 Alpha virt. eigenvalues -- 1.16912 1.18024 1.23910 1.29204 1.31478 Alpha virt. eigenvalues -- 1.37425 1.42359 1.43617 1.44116 1.47979 Alpha virt. eigenvalues -- 1.48490 1.50766 1.55300 1.57898 1.63023 Alpha virt. eigenvalues -- 1.63109 1.71566 1.76962 1.78803 1.79507 Alpha virt. eigenvalues -- 1.82533 1.83839 1.85688 1.89110 1.91229 Alpha virt. eigenvalues -- 1.96371 1.97576 1.99155 2.02046 2.04949 Alpha virt. eigenvalues -- 2.06891 2.10841 2.12183 2.13976 2.15437 Alpha virt. eigenvalues -- 2.17827 2.20276 2.28406 2.28791 2.30123 Alpha virt. eigenvalues -- 2.30628 2.36457 2.40636 2.43209 2.46375 Alpha virt. eigenvalues -- 2.56669 2.58195 2.61747 2.65139 2.71189 Alpha virt. eigenvalues -- 2.72438 2.73753 2.75073 2.77973 2.83087 Alpha virt. eigenvalues -- 2.92195 2.97646 3.05952 3.40128 3.91120 Alpha virt. eigenvalues -- 4.08368 4.11092 4.13694 4.18704 4.25054 Alpha virt. eigenvalues -- 4.32336 4.38608 4.54703 4.70070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.376242 0.324774 -0.028363 -0.030635 -0.029447 0.344402 2 C 0.324774 5.098830 0.367892 0.366475 0.377805 -0.039939 3 H -0.028363 0.367892 0.555608 -0.028797 -0.026952 0.004528 4 H -0.030635 0.366475 -0.028797 0.571083 -0.029543 -0.000788 5 H -0.029447 0.377805 -0.026952 -0.029543 0.544272 -0.008070 6 C 0.344402 -0.039939 0.004528 -0.000788 -0.008070 4.685487 7 C -0.070507 -0.005965 0.000086 -0.000035 0.004817 0.528663 8 C 0.005565 0.000077 0.000001 -0.000038 -0.000003 -0.018522 9 C 0.000392 0.000020 -0.000000 -0.000005 -0.000002 -0.034758 10 C 0.006291 -0.000228 0.000002 -0.000033 0.000011 -0.019968 11 C -0.041467 0.000689 -0.000062 0.001011 -0.000116 0.549521 12 H -0.011044 0.000228 -0.000018 0.000064 0.000004 -0.043660 13 H -0.000163 0.000002 -0.000000 0.000000 0.000000 0.003832 14 H 0.000007 0.000000 0.000000 -0.000000 -0.000000 0.000715 15 H -0.000173 0.000000 -0.000000 0.000000 0.000003 0.003495 16 H -0.010312 0.001157 -0.000095 0.000033 0.002551 -0.045083 17 C 0.270710 -0.034470 -0.003151 0.004991 -0.006809 -0.034404 18 O -0.082398 0.008542 0.003224 0.000420 0.003566 -0.001827 19 H -0.122270 0.007198 0.000120 -0.000073 0.000103 0.004926 20 H 0.341460 -0.038904 -0.002915 -0.003083 0.005065 -0.037541 7 8 9 10 11 12 1 C -0.070507 0.005565 0.000392 0.006291 -0.041467 -0.011044 2 C -0.005965 0.000077 0.000020 -0.000228 0.000689 0.000228 3 H 0.000086 0.000001 -0.000000 0.000002 -0.000062 -0.000018 4 H -0.000035 -0.000038 -0.000005 -0.000033 0.001011 0.000064 5 H 0.004817 -0.000003 -0.000002 0.000011 -0.000116 0.000004 6 C 0.528663 -0.018522 -0.034758 -0.019968 0.549521 -0.043660 7 C 4.992824 0.527534 -0.035617 -0.045120 -0.051192 0.006313 8 C 0.527534 4.856706 0.548547 -0.026337 -0.044449 0.000339 9 C -0.035617 0.548547 4.851309 0.551043 -0.035832 0.004796 10 C -0.045120 -0.026337 0.551043 4.867040 0.518863 -0.045429 11 C -0.051192 -0.044449 -0.035832 0.518863 4.978048 0.353588 12 H 0.006313 0.000339 0.004796 -0.045429 0.353588 0.605674 13 H 0.000745 0.004614 -0.042864 0.357168 -0.039215 -0.005635 14 H 0.004734 -0.042729 0.359483 -0.042836 0.004644 -0.000178 15 H -0.039594 0.358037 -0.042345 0.004549 0.000855 0.000017 16 H 0.354796 -0.041487 0.004555 0.000374 0.005752 -0.000170 17 C -0.001114 0.000236 0.000023 -0.000158 -0.000518 0.000185 18 O 0.000325 0.000010 0.000000 0.000001 -0.000039 -0.000001 19 H 0.001353 -0.000097 -0.000006 -0.000032 0.001103 0.000042 20 H 0.007000 -0.000161 -0.000004 0.000295 -0.009750 0.007567 13 14 15 16 17 18 1 C -0.000163 0.000007 -0.000173 -0.010312 0.270710 -0.082398 2 C 0.000002 0.000000 0.000000 0.001157 -0.034470 0.008542 3 H -0.000000 0.000000 -0.000000 -0.000095 -0.003151 0.003224 4 H 0.000000 -0.000000 0.000000 0.000033 0.004991 0.000420 5 H 0.000000 -0.000000 0.000003 0.002551 -0.006809 0.003566 6 C 0.003832 0.000715 0.003495 -0.045083 -0.034404 -0.001827 7 C 0.000745 0.004734 -0.039594 0.354796 -0.001114 0.000325 8 C 0.004614 -0.042729 0.358037 -0.041487 0.000236 0.000010 9 C -0.042864 0.359483 -0.042345 0.004555 0.000023 0.000000 10 C 0.357168 -0.042836 0.004549 0.000374 -0.000158 0.000001 11 C -0.039215 0.004644 0.000855 0.005752 -0.000518 -0.000039 12 H -0.005635 -0.000178 0.000017 -0.000170 0.000185 -0.000001 13 H 0.594117 -0.005537 -0.000185 0.000017 0.000000 -0.000000 14 H -0.005537 0.594152 -0.005454 -0.000174 0.000000 0.000000 15 H -0.000185 -0.005454 0.590700 -0.005147 -0.000008 -0.000000 16 H 0.000017 -0.000174 -0.005147 0.582925 0.004362 0.001499 17 C 0.000000 0.000000 -0.000008 0.004362 4.667134 0.563156 18 O -0.000000 0.000000 -0.000000 0.001499 0.563156 7.944828 19 H -0.000001 0.000000 -0.000001 0.000394 0.346550 -0.055884 20 H -0.000013 -0.000000 0.000003 0.000134 -0.032150 0.002189 19 20 1 C -0.122270 0.341460 2 C 0.007198 -0.038904 3 H 0.000120 -0.002915 4 H -0.000073 -0.003083 5 H 0.000103 0.005065 6 C 0.004926 -0.037541 7 C 0.001353 0.007000 8 C -0.000097 -0.000161 9 C -0.000006 -0.000004 10 C -0.000032 0.000295 11 C 0.001103 -0.009750 12 H 0.000042 0.007567 13 H -0.000001 -0.000013 14 H 0.000000 -0.000000 15 H -0.000001 0.000003 16 H 0.000394 0.000134 17 C 0.346550 -0.032150 18 O -0.055884 0.002189 19 H 0.702286 0.002607 20 H 0.002607 0.609262 Mulliken charges: 1 1 C -0.243064 2 C -0.434183 3 H 0.158892 4 H 0.148952 5 H 0.162745 6 C 0.158991 7 C -0.180044 8 C -0.127843 9 C -0.128736 10 C -0.125498 11 C -0.191434 12 H 0.127317 13 H 0.133117 14 H 0.133174 15 H 0.135247 16 H 0.143921 17 C 0.255435 18 O -0.387610 19 H 0.111682 20 H 0.148939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094124 2 C 0.036406 6 C 0.158991 7 C -0.036123 8 C 0.007404 9 C 0.004438 10 C 0.007619 11 C -0.064117 17 C 0.367117 18 O -0.387610 Electronic spatial extent (au): = 1585.7095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1808 Y= -1.4769 Z= -0.1087 Tot= 2.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1221 YY= -56.0012 ZZ= -59.5439 XY= 5.3743 XZ= -1.0764 YZ= 2.9015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5663 YY= 3.5545 ZZ= 0.0118 XY= 5.3743 XZ= -1.0764 YZ= 2.9015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.5826 YYY= 2.3752 ZZZ= -3.7881 XYY= 4.3941 XXY= -14.3006 XXZ= 1.9482 XZZ= -10.4568 YZZ= 0.4323 YYZ= 0.9434 XYZ= 0.3924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1490.8229 YYYY= -362.2107 ZZZZ= -246.2901 XXXY= 46.1755 XXXZ= -18.4072 YYYX= -2.4978 YYYZ= 11.0799 ZZZX= 10.8491 ZZZY= -3.2306 XXYY= -306.9456 XXZZ= -295.0419 YYZZ= -103.8736 XXYZ= 18.2356 YYXZ= -1.1553 ZZXY= -3.1658 N-N= 4.842906919619D+02 E-N=-1.953197848131D+03 KE= 4.201194979141D+02 B after Tr= 0.100717 0.177717 -0.300108 Rot= 0.999358 -0.009197 -0.028576 -0.019551 Ang= -4.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,10,B12,11,A11,6,D10,0 H,9,B13,8,A12,7,D11,0 H,8,B14,9,A13,10,D12,0 H,7,B15,8,A14,9,D13,0 C,1,B16,2,A15,3,D14,0 O,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53427014 B2=1.09434885 B3=1.09433145 B4=1.09381336 B5=1.5253174 B6=1.40291908 B7=1.39477764 B8=1.39642007 B9=1.39552153 B10=1.4001866 B11=1.08784148 B12=1.08684565 B13=1.08662305 B14=1.08678857 B15=1.0875956 B16=1.52495584 B17=1.21106077 B18=1.11301832 B19=1.1012197 A1=110.64957824 A2=110.37951783 A3=110.97644451 A4=113.60198675 A5=120.30275571 A6=120.71421506 A7=120.16356576 A8=119.61467107 A9=118.59263102 A10=119.47453962 A11=119.75500854 A12=120.18616939 A13=120.11469155 A14=119.6799221 A15=111.87781381 A16=124.78444178 A17=114.38292308 A18=109.37602912 D1=120.59072704 D2=-119.23510232 D3=-179.54293755 D4=-66.93582658 D5=179.61387802 D6=0.14098254 D7=0.11297038 D8=-0.50641215 D9=-179.7816946 D10=179.70498463 D11=179.99539764 D12=-179.69051931 D13=-179.75446849 D14=56.77755922 D15=4.99308845 D16=-176.01849502 D17=-59.77113465 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H10O1\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10O (R)-2-phenyl propionic acid\\0,1\C,-0.0138263282,-0.2453490861,-0.0513806\C,0.23814 16547,0.5311645175,1.2476666012\H,1.2804669294,0.426119736,1.564088821 5\H,0.0164607781,1.5933773317,1.105811608\H,-0.3911758991,0.1528086662 ,2.0583662574\C,-1.4475374737,-0.1354345042,-0.5602856072\C,-2.5022906 035,-0.7086275411,0.1657498781\C,-3.817397273,-0.6063920886,-0.2875127 82\C,-4.099136492,0.0688502201,-1.4769075253\C,-3.0571949296,0.6383635 48,-2.2100464573\C,-1.7417164617,0.5323146593,-1.7553137681\H,-0.93439 9824,0.9790034686,-2.3316019304\H,-3.266483491,1.1646871034,-3.1376321 785\H,-5.1235474198,0.148655454,-1.8304086127\H,-4.6220118835,-1.05730 04426,0.2872796812\H,-2.291356057,-1.2397695582,1.0910924968\C,0.34609 53737,-1.7205135977,0.0894609911\O,0.6976602274,-2.2505587994,1.120054 2306\H,0.245400166,-2.3097220086,-0.8494232997\H,0.6444823398,0.144332 8037,-0.843505937\\Version=ES64L-G16RevC.01\State=1-A\HF=-424.1946314\ RMSD=9.793e-09\RMSF=2.059e-05\Dipole=-0.420009,0.6166069,-0.7204201\Qu adrupole=2.3223328,-2.5957648,0.2734319,3.536247,-2.9698992,0.9156166\ PG=C01 [X(C9H10O1)]\\@ The archive entry for this job was punched. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 35 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 35 minutes 24.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:52:40 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" --------------------------------- C9H10O (R)-2-phenylpropionic acid --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0138263282,-0.2453490861,-0.0513806 C,0,0.2381416547,0.5311645175,1.2476666012 H,0,1.2804669294,0.426119736,1.5640888215 H,0,0.0164607781,1.5933773317,1.105811608 H,0,-0.3911758991,0.1528086662,2.0583662574 C,0,-1.4475374737,-0.1354345042,-0.5602856072 C,0,-2.5022906035,-0.7086275411,0.1657498781 C,0,-3.817397273,-0.6063920886,-0.287512782 C,0,-4.099136492,0.0688502201,-1.4769075253 C,0,-3.0571949296,0.638363548,-2.2100464573 C,0,-1.7417164617,0.5323146593,-1.7553137681 H,0,-0.934399824,0.9790034686,-2.3316019304 H,0,-3.266483491,1.1646871034,-3.1376321785 H,0,-5.1235474198,0.148655454,-1.8304086127 H,0,-4.6220118835,-1.0573004426,0.2872796812 H,0,-2.291356057,-1.2397695582,1.0910924968 C,0,0.3460953737,-1.7205135977,0.0894609911 O,0,0.6976602274,-2.2505587994,1.1200542306 H,0,0.245400166,-2.3097220086,-0.8494232997 H,0,0.6444823398,0.1443328037,-0.843505937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5253 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.525 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.1012 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0943 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4029 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.4002 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3948 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3964 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.0868 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3955 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3959 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.2111 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.602 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.8778 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.376 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 108.8062 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 107.2419 calculate D2E/DX2 analytically ! ! A6 A(17,1,20) 105.5245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6496 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.3795 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.9764 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.8804 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.4868 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3777 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 120.3028 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 121.1045 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 118.5926 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 120.7142 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 119.6058 calculate D2E/DX2 analytically ! ! A18 A(8,7,16) 119.6799 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.1636 calculate D2E/DX2 analytically ! ! A20 A(7,8,15) 119.7215 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.1147 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.6147 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 120.1862 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 120.1991 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.0977 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 120.1472 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.755 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 120.8146 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.4745 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.7096 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 124.7844 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 114.3829 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 120.8249 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.5429 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -58.9522 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.222 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 56.7776 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,4) 177.3683 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,5) -62.4575 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -59.7711 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,4) 60.8196 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,5) -179.0062 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -66.9358 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) 113.1875 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) 58.4004 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,11) -121.4762 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 172.0874 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,11) -7.7893 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) 4.9931 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) -176.0185 calculate D2E/DX2 analytically ! ! D18 D(6,1,17,18) -121.3438 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,19) 57.6446 calculate D2E/DX2 analytically ! ! D20 D(20,1,17,18) 123.8482 calculate D2E/DX2 analytically ! ! D21 D(20,1,17,19) -57.1634 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,8) 179.6139 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,16) -0.4906 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -0.5064 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,16) 179.3891 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,10) -179.4925 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 0.097 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,10) 0.6288 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) -179.7817 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 0.141 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,15) 179.9452 calculate D2E/DX2 analytically ! ! D32 D(16,7,8,9) -179.7545 calculate D2E/DX2 analytically ! ! D33 D(16,7,8,15) 0.0498 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,10) 0.113 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,14) 179.9954 calculate D2E/DX2 analytically ! ! D36 D(15,8,9,10) -179.6905 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,14) 0.1919 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 0.0079 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,13) 179.9167 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,11) -179.8745 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,13) 0.0343 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,6) -0.3859 calculate D2E/DX2 analytically ! ! D43 D(9,10,11,12) -179.9744 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,6) 179.705 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,12) 0.1164 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013826 -0.245349 -0.051381 2 6 0 0.238142 0.531165 1.247667 3 1 0 1.280467 0.426120 1.564089 4 1 0 0.016461 1.593377 1.105812 5 1 0 -0.391176 0.152809 2.058366 6 6 0 -1.447537 -0.135435 -0.560286 7 6 0 -2.502291 -0.708628 0.165750 8 6 0 -3.817397 -0.606392 -0.287513 9 6 0 -4.099136 0.068850 -1.476908 10 6 0 -3.057195 0.638364 -2.210046 11 6 0 -1.741716 0.532315 -1.755314 12 1 0 -0.934400 0.979003 -2.331602 13 1 0 -3.266483 1.164687 -3.137632 14 1 0 -5.123547 0.148655 -1.830409 15 1 0 -4.622012 -1.057300 0.287280 16 1 0 -2.291356 -1.239770 1.091092 17 6 0 0.346095 -1.720514 0.089461 18 8 0 0.697660 -2.250559 1.120054 19 1 0 0.245400 -2.309722 -0.849423 20 1 0 0.644482 0.144333 -0.843506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534270 0.000000 3 H 2.176191 1.094349 0.000000 4 H 2.172769 1.094331 1.780511 0.000000 5 H 2.179898 1.093813 1.764483 1.774476 0.000000 6 C 1.525317 2.560187 3.502901 2.812110 2.838366 7 C 2.540517 3.196498 4.189541 3.539357 2.963254 8 C 3.827958 4.483102 5.521117 4.634523 4.221200 9 C 4.338272 5.142861 6.189946 5.092422 5.123883 10 C 3.834433 4.777710 5.753647 4.621074 5.055964 11 C 2.548284 3.596906 4.490357 3.521801 4.063513 12 H 2.746981 3.792964 4.515276 3.619033 4.499946 13 H 4.700312 5.649300 6.582281 5.382222 6.024093 14 H 5.424890 6.194237 7.253344 6.093299 6.125188 15 H 4.691410 5.202562 6.218523 5.404768 4.743531 16 H 2.735189 3.091776 3.969488 3.654170 2.546680 17 C 1.524956 2.534393 2.766878 3.481882 2.815936 18 O 2.428855 2.822309 2.775147 3.903855 2.800387 19 H 2.228386 3.531073 3.792260 4.371446 3.863227 20 H 1.101220 2.165122 2.506071 2.508781 3.081156 6 7 8 9 10 6 C 0.000000 7 C 1.402919 0.000000 8 C 2.431551 1.394778 0.000000 9 C 2.812989 2.419238 1.396420 0.000000 10 C 2.431352 2.786882 2.413185 1.395522 0.000000 11 C 1.400187 2.410165 2.785596 2.418623 1.395891 12 H 2.154726 3.397521 3.873429 3.402123 2.153386 13 H 3.411978 3.873710 3.400501 2.156890 1.086846 14 H 3.899611 3.404493 2.157928 1.086623 2.157256 15 H 3.412549 2.151641 1.086789 2.157306 3.400083 16 H 2.158387 1.087596 2.151865 3.402232 3.874456 17 C 2.480275 3.023745 4.326436 5.041371 4.736499 18 O 3.449517 3.678034 5.007022 5.927320 5.790888 19 H 2.770770 3.338246 4.441103 4.992629 4.631375 20 H 2.129561 3.412963 4.558628 4.786315 3.976671 11 12 13 14 15 11 C 0.000000 12 H 1.087841 0.000000 13 H 2.153048 2.474425 0.000000 14 H 3.404352 4.299957 2.487939 0.000000 15 H 3.872359 4.960197 4.301710 2.488066 0.000000 16 H 3.397707 4.298735 4.961290 4.299326 2.472118 17 C 3.582930 3.845596 5.638195 6.090705 5.016082 18 O 4.686436 5.000762 6.745831 6.953267 5.515097 19 H 3.584193 3.795326 5.444331 5.985946 5.152898 20 H 2.583770 2.324645 4.647558 5.851851 5.518927 16 17 18 19 20 16 H 0.000000 17 C 2.861910 0.000000 18 O 3.155432 1.211061 0.000000 19 H 3.368313 1.113018 2.021604 0.000000 20 H 3.778566 2.106446 3.097402 2.486300 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306735 -0.698139 -0.024264 2 6 0 -1.931893 -0.755578 1.375687 3 1 0 -2.984649 -1.048496 1.316504 4 1 0 -1.398260 -1.477025 2.002035 5 1 0 -1.889782 0.222402 1.863754 6 6 0 0.167285 -0.305923 -0.019240 7 6 0 0.555217 0.984020 0.372853 8 6 0 1.901222 1.349310 0.388325 9 6 0 2.881994 0.430609 0.008765 10 6 0 2.507221 -0.853711 -0.388158 11 6 0 1.159199 -1.215734 -0.405082 12 1 0 0.874169 -2.218722 -0.715198 13 1 0 3.263277 -1.575200 -0.686598 14 1 0 3.930722 0.714826 0.020610 15 1 0 2.183584 2.353259 0.694047 16 1 0 -0.202423 1.707069 0.666191 17 6 0 -2.064754 0.250648 -0.946598 18 8 0 -2.990194 0.953387 -0.605441 19 1 0 -1.688599 0.271578 -1.993918 20 1 0 -1.379023 -1.689795 -0.497633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8745112 0.8265697 0.7616275 Standard basis: 6-31G(d) (6D, 7F) There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 170 symmetry adapted basis functions of A symmetry. 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2906919619 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 170 RedAO= T EigKep= 4.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Initial guess from the checkpoint file: "/scratch/webmo-13362/417760/Gau-28201.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.194631394 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 170 NBasis= 170 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 170 NOA= 36 NOB= 36 NVA= 134 NVB= 134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.66D-15 1.59D-09 XBig12= 1.30D+02 5.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.66D-15 1.59D-09 XBig12= 2.03D+01 7.01D-01. 60 vectors produced by pass 2 Test12= 7.66D-15 1.59D-09 XBig12= 1.36D-01 5.28D-02. 60 vectors produced by pass 3 Test12= 7.66D-15 1.59D-09 XBig12= 4.18D-04 2.24D-03. 60 vectors produced by pass 4 Test12= 7.66D-15 1.59D-09 XBig12= 5.46D-07 9.41D-05. 39 vectors produced by pass 5 Test12= 7.66D-15 1.59D-09 XBig12= 4.64D-10 2.03D-06. 3 vectors produced by pass 6 Test12= 7.66D-15 1.59D-09 XBig12= 3.16D-13 5.36D-08. 1 vectors produced by pass 7 Test12= 7.66D-15 1.59D-09 XBig12= 2.54D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 343 with 63 vectors. Isotropic polarizability for W= 0.000000 90.38 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15088 -10.27634 -10.20830 -10.20611 -10.19657 Alpha occ. eigenvalues -- -10.19615 -10.19597 -10.19522 -10.19498 -10.18060 Alpha occ. eigenvalues -- -1.04625 -0.86372 -0.80331 -0.74976 -0.73054 Alpha occ. eigenvalues -- -0.66693 -0.61274 -0.60163 -0.55280 -0.51787 Alpha occ. eigenvalues -- -0.48936 -0.47111 -0.44658 -0.43949 -0.43444 Alpha occ. eigenvalues -- -0.42374 -0.39307 -0.38230 -0.37892 -0.36486 Alpha occ. eigenvalues -- -0.35962 -0.34322 -0.33768 -0.26153 -0.25580 Alpha occ. eigenvalues -- -0.24339 Alpha virt. eigenvalues -- -0.02879 -0.00896 0.00382 0.08811 0.10687 Alpha virt. eigenvalues -- 0.11899 0.13577 0.14656 0.15455 0.15931 Alpha virt. eigenvalues -- 0.17162 0.17494 0.19111 0.20431 0.22199 Alpha virt. eigenvalues -- 0.24397 0.27080 0.28853 0.30165 0.32387 Alpha virt. eigenvalues -- 0.34153 0.35135 0.46009 0.50726 0.52432 Alpha virt. eigenvalues -- 0.52593 0.53863 0.54303 0.55149 0.56322 Alpha virt. eigenvalues -- 0.56583 0.59007 0.59846 0.60112 0.61006 Alpha virt. eigenvalues -- 0.62024 0.63157 0.64927 0.66922 0.67934 Alpha virt. eigenvalues -- 0.70911 0.73533 0.75539 0.78114 0.80321 Alpha virt. eigenvalues -- 0.81542 0.83097 0.83479 0.83892 0.85469 Alpha virt. eigenvalues -- 0.86136 0.88238 0.89945 0.92361 0.92576 Alpha virt. eigenvalues -- 0.94430 0.94805 0.97342 0.98582 1.02029 Alpha virt. eigenvalues -- 1.03025 1.07190 1.09869 1.11519 1.13742 Alpha virt. eigenvalues -- 1.16912 1.18024 1.23910 1.29204 1.31478 Alpha virt. eigenvalues -- 1.37425 1.42359 1.43617 1.44116 1.47979 Alpha virt. eigenvalues -- 1.48490 1.50766 1.55300 1.57898 1.63023 Alpha virt. eigenvalues -- 1.63109 1.71566 1.76962 1.78803 1.79507 Alpha virt. eigenvalues -- 1.82533 1.83839 1.85688 1.89110 1.91229 Alpha virt. eigenvalues -- 1.96371 1.97576 1.99155 2.02046 2.04949 Alpha virt. eigenvalues -- 2.06891 2.10841 2.12183 2.13976 2.15437 Alpha virt. eigenvalues -- 2.17827 2.20276 2.28406 2.28791 2.30123 Alpha virt. eigenvalues -- 2.30628 2.36457 2.40636 2.43209 2.46375 Alpha virt. eigenvalues -- 2.56669 2.58195 2.61747 2.65139 2.71189 Alpha virt. eigenvalues -- 2.72438 2.73753 2.75073 2.77973 2.83087 Alpha virt. eigenvalues -- 2.92195 2.97646 3.05952 3.40128 3.91120 Alpha virt. eigenvalues -- 4.08368 4.11092 4.13694 4.18704 4.25054 Alpha virt. eigenvalues -- 4.32336 4.38608 4.54703 4.70070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.376241 0.324774 -0.028363 -0.030635 -0.029447 0.344402 2 C 0.324774 5.098830 0.367892 0.366475 0.377805 -0.039939 3 H -0.028363 0.367892 0.555608 -0.028797 -0.026952 0.004528 4 H -0.030635 0.366475 -0.028797 0.571083 -0.029543 -0.000788 5 H -0.029447 0.377805 -0.026952 -0.029543 0.544272 -0.008070 6 C 0.344402 -0.039939 0.004528 -0.000788 -0.008070 4.685485 7 C -0.070507 -0.005965 0.000086 -0.000035 0.004817 0.528663 8 C 0.005565 0.000077 0.000001 -0.000038 -0.000003 -0.018522 9 C 0.000392 0.000020 -0.000000 -0.000005 -0.000002 -0.034758 10 C 0.006291 -0.000228 0.000002 -0.000033 0.000011 -0.019968 11 C -0.041467 0.000689 -0.000062 0.001011 -0.000116 0.549521 12 H -0.011044 0.000228 -0.000018 0.000064 0.000004 -0.043660 13 H -0.000163 0.000002 -0.000000 0.000000 0.000000 0.003832 14 H 0.000007 0.000000 0.000000 -0.000000 -0.000000 0.000715 15 H -0.000173 0.000000 -0.000000 0.000000 0.000003 0.003495 16 H -0.010312 0.001157 -0.000095 0.000033 0.002551 -0.045083 17 C 0.270710 -0.034470 -0.003151 0.004991 -0.006809 -0.034404 18 O -0.082398 0.008542 0.003224 0.000420 0.003566 -0.001827 19 H -0.122270 0.007198 0.000120 -0.000073 0.000103 0.004926 20 H 0.341460 -0.038904 -0.002915 -0.003083 0.005065 -0.037541 7 8 9 10 11 12 1 C -0.070507 0.005565 0.000392 0.006291 -0.041467 -0.011044 2 C -0.005965 0.000077 0.000020 -0.000228 0.000689 0.000228 3 H 0.000086 0.000001 -0.000000 0.000002 -0.000062 -0.000018 4 H -0.000035 -0.000038 -0.000005 -0.000033 0.001011 0.000064 5 H 0.004817 -0.000003 -0.000002 0.000011 -0.000116 0.000004 6 C 0.528663 -0.018522 -0.034758 -0.019968 0.549521 -0.043660 7 C 4.992826 0.527533 -0.035617 -0.045120 -0.051192 0.006313 8 C 0.527533 4.856708 0.548546 -0.026337 -0.044449 0.000339 9 C -0.035617 0.548546 4.851310 0.551043 -0.035832 0.004796 10 C -0.045120 -0.026337 0.551043 4.867039 0.518863 -0.045429 11 C -0.051192 -0.044449 -0.035832 0.518863 4.978047 0.353588 12 H 0.006313 0.000339 0.004796 -0.045429 0.353588 0.605674 13 H 0.000745 0.004614 -0.042864 0.357168 -0.039215 -0.005635 14 H 0.004734 -0.042729 0.359483 -0.042835 0.004644 -0.000178 15 H -0.039594 0.358037 -0.042345 0.004549 0.000855 0.000017 16 H 0.354796 -0.041487 0.004555 0.000374 0.005752 -0.000170 17 C -0.001114 0.000236 0.000023 -0.000158 -0.000518 0.000185 18 O 0.000325 0.000010 0.000000 0.000001 -0.000039 -0.000001 19 H 0.001353 -0.000097 -0.000006 -0.000032 0.001103 0.000042 20 H 0.007000 -0.000161 -0.000004 0.000295 -0.009750 0.007567 13 14 15 16 17 18 1 C -0.000163 0.000007 -0.000173 -0.010312 0.270710 -0.082398 2 C 0.000002 0.000000 0.000000 0.001157 -0.034470 0.008542 3 H -0.000000 0.000000 -0.000000 -0.000095 -0.003151 0.003224 4 H 0.000000 -0.000000 0.000000 0.000033 0.004991 0.000420 5 H 0.000000 -0.000000 0.000003 0.002551 -0.006809 0.003566 6 C 0.003832 0.000715 0.003495 -0.045083 -0.034404 -0.001827 7 C 0.000745 0.004734 -0.039594 0.354796 -0.001114 0.000325 8 C 0.004614 -0.042729 0.358037 -0.041487 0.000236 0.000010 9 C -0.042864 0.359483 -0.042345 0.004555 0.000023 0.000000 10 C 0.357168 -0.042835 0.004549 0.000374 -0.000158 0.000001 11 C -0.039215 0.004644 0.000855 0.005752 -0.000518 -0.000039 12 H -0.005635 -0.000178 0.000017 -0.000170 0.000185 -0.000001 13 H 0.594117 -0.005537 -0.000185 0.000017 0.000000 -0.000000 14 H -0.005537 0.594152 -0.005454 -0.000174 0.000000 0.000000 15 H -0.000185 -0.005454 0.590700 -0.005147 -0.000008 -0.000000 16 H 0.000017 -0.000174 -0.005147 0.582925 0.004362 0.001499 17 C 0.000000 0.000000 -0.000008 0.004362 4.667134 0.563156 18 O -0.000000 0.000000 -0.000000 0.001499 0.563156 7.944828 19 H -0.000001 0.000000 -0.000001 0.000394 0.346550 -0.055884 20 H -0.000013 -0.000000 0.000003 0.000134 -0.032150 0.002189 19 20 1 C -0.122270 0.341460 2 C 0.007198 -0.038904 3 H 0.000120 -0.002915 4 H -0.000073 -0.003083 5 H 0.000103 0.005065 6 C 0.004926 -0.037541 7 C 0.001353 0.007000 8 C -0.000097 -0.000161 9 C -0.000006 -0.000004 10 C -0.000032 0.000295 11 C 0.001103 -0.009750 12 H 0.000042 0.007567 13 H -0.000001 -0.000013 14 H 0.000000 -0.000000 15 H -0.000001 0.000003 16 H 0.000394 0.000134 17 C 0.346550 -0.032150 18 O -0.055884 0.002189 19 H 0.702287 0.002607 20 H 0.002607 0.609262 Mulliken charges: 1 1 C -0.243063 2 C -0.434183 3 H 0.158891 4 H 0.148952 5 H 0.162745 6 C 0.158993 7 C -0.180045 8 C -0.127844 9 C -0.128736 10 C -0.125497 11 C -0.191434 12 H 0.127317 13 H 0.133117 14 H 0.133174 15 H 0.135247 16 H 0.143921 17 C 0.255435 18 O -0.387610 19 H 0.111681 20 H 0.148939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094124 2 C 0.036405 6 C 0.158993 7 C -0.036124 8 C 0.007403 9 C 0.004438 10 C 0.007619 11 C -0.064116 17 C 0.367117 18 O -0.387610 APT charges: 1 1 C -0.009462 2 C 0.044017 3 H -0.019200 4 H -0.009817 5 H 0.004148 6 C 0.041960 7 C -0.076392 8 C 0.013375 9 C -0.031173 10 C -0.003628 11 C -0.042573 12 H 0.015872 13 H 0.012382 14 H 0.016592 15 H 0.013723 16 H 0.035037 17 C 0.709903 18 O -0.603754 19 H -0.078981 20 H -0.032031 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041493 2 C 0.019148 6 C 0.041960 7 C -0.041355 8 C 0.027098 9 C -0.014581 10 C 0.008754 11 C -0.026700 17 C 0.630922 18 O -0.603754 Electronic spatial extent (au): = 1585.7095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1808 Y= -1.4770 Z= -0.1087 Tot= 2.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1221 YY= -56.0012 ZZ= -59.5439 XY= 5.3743 XZ= -1.0764 YZ= 2.9015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5663 YY= 3.5545 ZZ= 0.0118 XY= 5.3743 XZ= -1.0764 YZ= 2.9015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.5825 YYY= 2.3752 ZZZ= -3.7881 XYY= 4.3941 XXY= -14.3007 XXZ= 1.9482 XZZ= -10.4568 YZZ= 0.4323 YYZ= 0.9434 XYZ= 0.3923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1490.8232 YYYY= -362.2107 ZZZZ= -246.2902 XXXY= 46.1755 XXXZ= -18.4072 YYYX= -2.4978 YYYZ= 11.0799 ZZZX= 10.8491 ZZZY= -3.2306 XXYY= -306.9456 XXZZ= -295.0420 YYZZ= -103.8737 XXYZ= 18.2357 YYXZ= -1.1553 ZZXY= -3.1658 N-N= 4.842906919619D+02 E-N=-1.953197835669D+03 KE= 4.201194946859D+02 Exact polarizability: 122.319 -0.756 90.085 -4.859 10.934 58.734 Approx polarizability: 181.958 -7.245 154.442 -9.268 26.221 84.891 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7464 -0.0010 -0.0008 -0.0007 1.7496 4.9834 Low frequencies --- 42.3339 62.8523 126.7810 Diagonal vibrational polarizability: 17.4370287 19.4815453 18.5004831 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 -- 42.3322 62.8521 126.7807 Red. masses -- 3.8671 6.2661 2.9428 Frc consts -- 0.0041 0.0146 0.0279 IR Inten -- 0.7238 4.3514 0.8430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.10 -0.03 -0.15 0.03 -0.00 -0.01 -0.04 2 6 -0.05 0.18 0.09 -0.05 -0.06 0.03 0.17 0.11 0.04 3 1 -0.05 0.17 0.08 -0.04 -0.13 0.04 0.19 -0.03 0.22 4 1 -0.08 0.26 0.20 -0.03 0.03 0.10 0.33 0.27 0.08 5 1 -0.08 0.24 -0.03 -0.12 -0.01 -0.06 0.10 0.19 -0.11 6 6 0.00 -0.01 0.08 -0.04 -0.09 0.03 -0.01 0.03 -0.15 7 6 0.03 -0.05 0.21 -0.12 -0.05 0.01 -0.02 0.02 -0.09 8 6 0.03 -0.05 0.15 -0.15 0.04 -0.03 -0.01 -0.03 0.09 9 6 0.00 0.00 -0.06 -0.10 0.10 -0.06 0.00 -0.05 0.17 10 6 -0.03 0.06 -0.20 -0.02 0.07 -0.03 0.00 -0.01 0.04 11 6 -0.03 0.05 -0.13 0.00 -0.02 0.01 -0.00 0.03 -0.13 12 1 -0.05 0.09 -0.23 0.06 -0.05 0.02 -0.00 0.05 -0.19 13 1 -0.05 0.10 -0.36 0.02 0.12 -0.05 0.01 -0.02 0.08 14 1 0.00 0.01 -0.11 -0.12 0.17 -0.09 0.01 -0.10 0.34 15 1 0.05 -0.09 0.26 -0.21 0.06 -0.05 -0.01 -0.06 0.17 16 1 0.05 -0.09 0.36 -0.17 -0.10 -0.00 -0.03 0.02 -0.12 17 6 0.04 -0.11 -0.04 0.04 -0.16 -0.03 -0.14 -0.12 -0.04 18 8 0.01 -0.08 -0.17 0.40 0.29 0.04 -0.00 0.02 0.06 19 1 0.09 -0.22 -0.02 -0.21 -0.55 -0.12 -0.38 -0.32 -0.13 20 1 0.00 -0.06 0.22 0.01 -0.18 0.09 -0.01 -0.06 0.06 4 5 6 A A A Frequencies -- 199.3881 237.7427 260.1847 Red. masses -- 1.2484 2.2073 2.8903 Frc consts -- 0.0292 0.0735 0.1153 IR Inten -- 0.0903 1.7541 6.5254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 -0.02 -0.04 0.01 -0.03 -0.05 2 6 0.05 0.05 0.03 -0.00 0.14 -0.03 -0.21 0.12 -0.14 3 1 -0.10 0.59 0.05 0.08 -0.16 0.03 -0.27 0.40 -0.34 4 1 -0.26 -0.32 -0.13 0.19 0.46 0.17 -0.51 -0.00 -0.02 5 1 0.58 -0.06 0.20 -0.29 0.29 -0.30 -0.07 0.12 -0.15 6 6 0.00 -0.05 -0.03 0.02 -0.12 -0.03 0.03 -0.00 0.00 7 6 -0.04 -0.04 -0.02 -0.06 -0.11 -0.01 0.05 -0.00 0.00 8 6 -0.05 -0.00 0.01 -0.09 -0.02 0.00 0.06 0.00 -0.00 9 6 -0.03 0.02 0.02 -0.04 0.05 0.00 0.07 0.02 -0.01 10 6 0.01 0.02 0.00 0.05 0.02 0.00 0.06 0.02 -0.00 11 6 0.02 -0.03 -0.02 0.07 -0.08 -0.01 0.06 0.01 0.01 12 1 0.05 -0.03 -0.04 0.13 -0.10 -0.02 0.08 0.01 0.01 13 1 0.04 0.04 0.01 0.10 0.07 0.01 0.06 0.01 -0.00 14 1 -0.03 0.05 0.05 -0.06 0.11 0.00 0.07 0.02 -0.02 15 1 -0.09 0.00 0.02 -0.16 0.00 0.01 0.05 0.00 0.00 16 1 -0.07 -0.07 -0.03 -0.11 -0.16 -0.02 0.06 0.01 0.01 17 6 0.03 0.03 0.01 0.08 0.11 0.03 -0.09 -0.09 -0.02 18 8 -0.00 -0.00 -0.01 -0.02 -0.03 0.07 0.01 -0.05 0.19 19 1 0.08 0.08 0.03 0.22 0.37 0.09 -0.35 -0.16 -0.11 20 1 -0.07 -0.01 0.01 -0.12 -0.02 -0.02 0.06 -0.06 0.02 7 8 9 A A A Frequencies -- 308.0467 360.9511 417.6713 Red. masses -- 3.3276 5.1130 2.9825 Frc consts -- 0.1860 0.3925 0.3065 IR Inten -- 1.8226 3.0501 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.12 -0.10 0.03 0.12 0.00 -0.00 -0.00 2 6 0.15 0.03 -0.06 -0.14 -0.08 0.14 0.00 0.00 -0.00 3 1 0.14 0.03 0.11 -0.11 -0.18 0.05 0.00 0.01 0.00 4 1 0.26 0.03 -0.15 -0.13 -0.09 0.12 0.00 0.01 0.00 5 1 0.24 0.02 -0.06 -0.26 -0.12 0.22 -0.00 0.00 -0.00 6 6 0.01 -0.03 0.02 0.04 -0.14 -0.03 0.00 -0.00 0.01 7 6 0.02 -0.08 0.18 0.07 -0.13 -0.09 0.02 -0.07 0.20 8 6 0.00 -0.02 0.06 0.04 -0.02 -0.03 -0.02 0.07 -0.20 9 6 -0.00 0.07 -0.17 0.15 0.07 0.06 0.00 -0.00 0.00 10 6 0.03 -0.01 0.05 0.18 0.07 -0.01 0.01 -0.06 0.20 11 6 0.04 -0.07 0.18 0.18 -0.04 -0.06 -0.02 0.07 -0.20 12 1 0.06 -0.11 0.26 0.32 -0.06 -0.12 -0.04 0.15 -0.43 13 1 0.03 -0.00 0.05 0.22 0.11 -0.01 0.03 -0.14 0.42 14 1 -0.02 0.15 -0.40 0.13 0.12 0.14 0.00 -0.01 0.01 15 1 -0.01 -0.02 0.07 -0.08 0.02 -0.03 -0.03 0.14 -0.43 16 1 0.02 -0.12 0.27 0.04 -0.14 -0.11 0.03 -0.14 0.43 17 6 -0.16 -0.00 -0.10 -0.18 0.04 0.06 -0.00 -0.00 -0.00 18 8 -0.07 0.07 -0.02 -0.15 0.18 -0.15 0.00 0.00 -0.00 19 1 -0.39 -0.18 -0.19 -0.21 -0.23 0.04 -0.01 -0.01 -0.00 20 1 -0.02 0.04 -0.13 -0.23 0.05 0.08 0.00 -0.00 0.00 10 11 12 A A A Frequencies -- 539.5376 565.6314 632.4148 Red. masses -- 3.1903 3.3304 6.2197 Frc consts -- 0.5472 0.6278 1.4656 IR Inten -- 13.4184 1.4009 0.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.03 0.19 0.23 0.09 0.05 -0.05 0.02 2 6 0.06 0.01 -0.07 -0.01 0.00 -0.01 0.01 0.00 -0.01 3 1 0.06 -0.00 -0.01 0.03 -0.10 -0.39 -0.01 0.06 -0.07 4 1 0.11 0.02 -0.10 -0.14 -0.13 -0.05 -0.08 0.03 0.10 5 1 0.09 0.01 -0.06 -0.27 -0.12 0.26 0.01 0.04 -0.08 6 6 0.05 -0.09 0.28 0.16 0.02 -0.07 0.01 0.14 0.04 7 6 -0.01 -0.00 0.04 -0.03 0.02 -0.00 -0.27 0.15 0.07 8 6 -0.03 0.05 -0.13 -0.08 0.06 0.05 -0.18 -0.25 -0.06 9 6 -0.03 -0.07 0.19 -0.18 -0.01 -0.03 -0.01 -0.14 -0.05 10 6 -0.02 0.03 -0.14 -0.00 -0.09 0.00 0.30 -0.18 -0.08 11 6 0.01 -0.04 0.03 0.03 -0.14 -0.07 0.18 0.22 0.06 12 1 -0.04 0.05 -0.22 -0.06 -0.14 0.01 -0.00 0.26 0.10 13 1 -0.02 0.16 -0.47 0.13 0.00 0.11 0.21 -0.26 -0.09 14 1 -0.02 -0.09 0.25 -0.19 0.00 -0.03 -0.11 0.24 0.08 15 1 -0.04 0.15 -0.46 -0.00 0.01 0.12 0.01 -0.30 -0.08 16 1 -0.06 0.06 -0.24 -0.16 -0.14 0.03 -0.19 0.24 0.09 17 6 -0.04 0.02 -0.05 0.01 -0.01 0.03 -0.03 0.01 0.05 18 8 -0.03 0.02 0.01 -0.01 -0.01 -0.01 -0.04 0.05 -0.03 19 1 -0.24 -0.11 -0.12 -0.27 -0.36 -0.08 0.03 0.03 0.07 20 1 0.06 0.06 -0.07 0.11 0.23 0.09 0.11 -0.04 -0.01 13 14 15 A A A Frequencies -- 679.0274 717.0967 762.2101 Red. masses -- 3.3535 1.8039 3.8953 Frc consts -- 0.9110 0.5465 1.3333 IR Inten -- 9.0821 28.0627 4.6054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.24 -0.01 -0.00 -0.00 0.00 0.13 0.10 0.08 2 6 -0.05 0.02 0.10 -0.00 0.00 0.00 0.10 0.03 -0.16 3 1 0.01 -0.23 0.19 -0.00 -0.00 -0.02 0.12 0.02 -0.50 4 1 0.22 -0.15 -0.31 -0.02 -0.01 0.01 -0.08 -0.02 -0.06 5 1 -0.12 -0.19 0.51 -0.03 -0.01 0.02 -0.08 0.01 -0.10 6 6 -0.08 -0.01 -0.00 -0.01 0.04 -0.11 -0.09 -0.03 0.01 7 6 -0.04 -0.07 -0.01 0.01 -0.02 0.07 -0.03 -0.15 -0.06 8 6 -0.04 -0.11 -0.04 -0.01 0.04 -0.13 -0.04 -0.18 -0.05 9 6 0.08 0.01 0.00 0.01 -0.02 0.07 0.15 0.04 -0.00 10 6 0.04 0.03 0.00 -0.01 0.05 -0.14 -0.10 0.13 0.05 11 6 0.01 0.06 0.03 0.01 -0.02 0.07 -0.09 0.11 0.04 12 1 0.06 0.06 -0.01 0.04 -0.16 0.50 0.02 0.08 0.04 13 1 -0.02 -0.02 -0.04 0.02 -0.06 0.19 -0.27 -0.04 0.04 14 1 0.06 0.10 0.02 0.04 -0.18 0.54 0.14 0.05 0.03 15 1 -0.12 -0.08 -0.05 0.01 -0.06 0.18 -0.27 -0.14 0.01 16 1 0.00 -0.02 -0.01 0.04 -0.15 0.48 0.05 -0.09 -0.02 17 6 0.08 0.03 -0.20 0.00 -0.00 0.00 0.04 -0.03 0.20 18 8 0.10 -0.12 0.09 0.00 0.00 -0.00 -0.02 0.01 -0.05 19 1 -0.15 -0.07 -0.28 0.03 0.02 0.01 -0.09 -0.41 0.14 20 1 -0.19 0.18 0.12 -0.01 -0.01 0.01 0.03 0.16 -0.05 16 17 18 A A A Frequencies -- 776.1499 862.0681 875.0898 Red. masses -- 1.8789 1.2487 2.6221 Frc consts -- 0.6669 0.5468 1.1831 IR Inten -- 15.9071 0.0431 22.8585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.20 -0.09 0.02 2 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.02 0.13 3 1 0.01 -0.00 0.07 -0.00 -0.00 0.02 0.02 0.03 -0.24 4 1 0.06 0.02 -0.03 0.01 0.01 -0.01 -0.27 -0.05 0.36 5 1 0.06 0.01 -0.03 0.02 0.00 -0.01 -0.16 0.00 0.10 6 6 0.02 -0.07 0.20 -0.00 -0.00 0.00 0.02 0.01 -0.01 7 6 -0.01 0.03 -0.09 0.01 -0.02 0.07 -0.00 -0.05 -0.02 8 6 0.00 -0.00 0.01 0.01 -0.02 0.07 -0.02 -0.07 -0.01 9 6 -0.01 0.04 -0.12 0.00 -0.00 0.00 0.03 0.00 0.02 10 6 -0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.08 0.05 0.02 11 6 -0.01 0.03 -0.09 -0.00 0.02 -0.08 -0.03 0.04 0.00 12 1 0.01 -0.03 0.09 0.04 -0.17 0.49 -0.02 0.00 0.12 13 1 0.04 -0.18 0.53 0.04 -0.15 0.44 -0.14 -0.00 0.01 14 1 0.04 -0.16 0.49 -0.00 0.01 -0.03 0.02 0.02 -0.11 15 1 0.04 -0.17 0.51 -0.03 0.15 -0.47 -0.11 -0.02 -0.09 16 1 0.01 -0.02 0.07 -0.04 0.15 -0.46 -0.00 -0.07 0.00 17 6 -0.01 0.03 -0.04 0.00 -0.00 0.01 -0.07 0.07 -0.20 18 8 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.04 0.02 19 1 -0.09 -0.00 -0.07 -0.00 -0.02 0.00 -0.07 0.43 -0.20 20 1 0.03 -0.00 -0.01 -0.01 0.02 -0.03 0.37 -0.21 0.26 19 20 21 A A A Frequencies -- 928.0599 943.7813 970.0714 Red. masses -- 1.3745 1.4320 1.3507 Frc consts -- 0.6975 0.7515 0.7489 IR Inten -- 1.1315 0.9817 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.00 0.06 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.02 0.05 0.07 -0.09 -0.00 -0.00 0.00 3 1 0.01 -0.01 -0.07 0.12 -0.15 -0.25 -0.00 0.01 0.01 4 1 -0.04 -0.02 0.03 0.11 -0.13 -0.37 -0.00 0.01 0.01 5 1 -0.05 -0.01 0.05 -0.12 -0.11 0.27 0.00 0.00 -0.01 6 6 -0.00 0.02 -0.06 -0.01 -0.01 0.02 -0.00 -0.00 0.00 7 6 0.01 -0.03 0.08 0.00 0.01 -0.01 -0.01 0.03 -0.09 8 6 -0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.02 0.08 9 6 -0.01 0.03 -0.09 -0.00 -0.00 0.01 -0.00 -0.01 0.02 10 6 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.03 -0.09 11 6 0.01 -0.03 0.10 0.00 -0.01 -0.01 0.01 -0.02 0.08 12 1 -0.04 0.18 -0.53 0.01 -0.03 0.03 -0.03 0.14 -0.42 13 1 -0.00 -0.03 0.10 0.04 -0.01 0.03 0.04 -0.17 0.51 14 1 0.05 -0.18 0.55 -0.01 0.03 -0.05 -0.01 0.03 -0.09 15 1 -0.01 0.01 -0.04 0.01 0.02 -0.02 -0.03 0.14 -0.44 16 1 -0.04 0.15 -0.49 0.00 -0.02 0.05 0.04 -0.16 0.48 17 6 -0.01 -0.02 -0.00 -0.08 -0.09 -0.01 0.01 0.01 0.00 18 8 0.00 0.01 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 19 1 0.07 0.08 0.03 0.35 0.40 0.15 -0.03 -0.03 -0.01 20 1 0.02 -0.03 0.05 0.02 -0.20 0.49 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 998.2485 1018.2923 1044.4153 Red. masses -- 1.2543 6.1051 2.0200 Frc consts -- 0.7364 3.7298 1.2983 IR Inten -- 0.0620 0.3018 20.2913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.03 -0.09 0.04 2 6 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.09 0.02 -0.00 3 1 0.00 0.00 -0.00 -0.02 0.01 0.08 0.13 -0.04 -0.47 4 1 0.00 0.00 -0.01 0.04 0.02 -0.03 -0.18 -0.11 0.08 5 1 -0.00 -0.00 -0.00 0.05 0.01 -0.04 -0.22 -0.03 0.12 6 6 -0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.09 -0.06 -0.02 7 6 -0.00 0.01 -0.04 0.27 -0.28 -0.11 -0.03 0.00 0.01 8 6 0.01 -0.02 0.08 0.01 0.06 0.02 0.03 0.15 0.04 9 6 -0.01 0.03 -0.08 -0.36 -0.09 -0.00 0.04 -0.02 -0.01 10 6 0.01 -0.02 0.07 0.04 -0.05 -0.02 0.06 -0.09 -0.03 11 6 -0.00 0.01 -0.03 0.09 0.36 0.11 -0.01 0.06 0.02 12 1 0.02 -0.08 0.23 0.03 0.38 0.14 -0.08 0.07 0.01 13 1 -0.03 0.15 -0.45 0.01 -0.06 -0.02 -0.08 -0.22 -0.06 14 1 0.04 -0.17 0.52 -0.37 -0.07 0.00 0.08 -0.10 -0.05 15 1 -0.04 0.17 -0.51 -0.06 0.06 0.02 0.00 0.16 0.07 16 1 0.02 -0.10 0.30 0.24 -0.32 -0.13 -0.13 -0.05 -0.06 17 6 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.07 0.11 -0.03 18 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 19 1 -0.01 -0.01 -0.01 0.05 0.02 0.03 -0.29 -0.27 -0.16 20 1 -0.01 -0.00 0.00 0.12 0.02 -0.02 -0.44 -0.12 0.15 25 26 27 A A A Frequencies -- 1062.1191 1096.4854 1115.0747 Red. masses -- 1.9288 1.6855 1.7120 Frc consts -- 1.2820 1.1939 1.2542 IR Inten -- 0.4708 7.4900 3.4836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.08 0.08 0.04 0.02 -0.08 0.09 2 6 0.02 0.03 -0.01 0.11 -0.07 0.01 -0.04 0.01 -0.06 3 1 0.06 -0.08 -0.16 0.05 0.19 -0.38 -0.03 -0.07 0.18 4 1 -0.02 -0.07 -0.09 -0.28 0.02 0.43 0.17 0.02 -0.22 5 1 -0.10 -0.04 0.14 -0.10 0.10 -0.30 0.14 -0.03 -0.01 6 6 0.00 -0.03 -0.01 -0.08 0.01 0.03 -0.02 0.05 -0.02 7 6 0.01 0.08 0.03 0.05 0.01 -0.00 0.08 -0.01 0.00 8 6 0.04 -0.11 -0.04 0.00 -0.03 -0.01 -0.03 -0.05 -0.01 9 6 -0.12 -0.06 -0.01 -0.04 0.03 0.01 -0.01 0.06 0.02 10 6 -0.06 0.14 0.05 0.06 -0.01 -0.01 0.06 -0.03 -0.01 11 6 0.07 0.00 -0.00 -0.03 -0.05 -0.02 -0.07 -0.06 -0.00 12 1 0.39 -0.07 -0.06 -0.08 -0.05 -0.00 -0.36 0.02 -0.01 13 1 0.12 0.32 0.10 0.25 0.16 0.04 0.20 0.10 0.01 14 1 -0.11 -0.14 -0.04 -0.10 0.24 0.08 -0.11 0.40 0.14 15 1 0.43 -0.21 -0.10 0.02 -0.04 -0.01 -0.21 -0.01 0.01 16 1 0.19 0.25 0.04 0.26 0.20 0.06 0.31 0.22 -0.00 17 6 0.04 0.06 0.00 -0.04 -0.03 -0.06 0.05 0.09 -0.01 18 8 -0.01 -0.01 -0.00 0.03 -0.01 0.02 -0.03 -0.00 -0.00 19 1 -0.18 -0.16 -0.08 0.20 0.08 0.03 -0.27 -0.16 -0.13 20 1 -0.29 -0.11 0.13 -0.09 0.16 -0.13 0.12 -0.17 0.28 28 29 30 A A A Frequencies -- 1143.4383 1193.8346 1216.8393 Red. masses -- 2.2135 1.1010 1.1375 Frc consts -- 1.7051 0.9246 0.9924 IR Inten -- 5.3617 0.0679 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.23 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.10 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 -0.08 0.15 0.21 0.00 0.00 -0.01 0.00 -0.00 -0.01 4 1 0.12 0.16 0.06 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 5 1 0.31 0.08 -0.50 -0.00 -0.00 0.00 -0.00 0.00 -0.01 6 6 -0.03 0.01 -0.05 0.01 -0.00 -0.00 -0.01 -0.00 0.00 7 6 -0.06 -0.01 0.01 -0.00 -0.01 -0.00 0.04 0.04 0.01 8 6 0.02 0.03 0.01 0.04 -0.01 -0.01 -0.05 0.01 0.01 9 6 0.01 -0.03 -0.01 -0.02 0.06 0.02 -0.01 -0.00 -0.00 10 6 -0.02 0.01 0.01 -0.03 -0.03 -0.01 -0.03 -0.03 -0.01 11 6 0.06 0.01 0.01 0.01 -0.01 -0.00 0.05 -0.01 -0.01 12 1 0.32 -0.04 -0.09 0.16 -0.04 -0.03 0.49 -0.12 -0.08 13 1 -0.08 -0.03 -0.01 -0.37 -0.35 -0.09 -0.34 -0.32 -0.08 14 1 0.07 -0.25 -0.09 -0.17 0.61 0.22 -0.00 -0.02 -0.00 15 1 0.15 0.00 -0.01 0.45 -0.11 -0.07 -0.48 0.11 0.07 16 1 -0.22 -0.13 -0.08 -0.11 -0.11 -0.03 0.36 0.35 0.08 17 6 0.00 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.01 -0.01 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.18 0.01 0.30 -0.01 -0.00 0.00 0.01 -0.00 0.00 31 32 33 A A A Frequencies -- 1220.5968 1285.0330 1346.6963 Red. masses -- 2.1413 2.0391 1.5885 Frc consts -- 1.8797 1.9839 1.6973 IR Inten -- 1.1922 2.0694 3.9097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.04 -0.20 -0.03 -0.05 0.00 0.10 -0.15 2 6 0.03 -0.04 -0.03 0.07 0.02 0.02 -0.00 -0.08 0.01 3 1 -0.00 0.05 -0.02 0.07 0.03 -0.20 -0.08 0.17 0.08 4 1 -0.05 0.01 0.09 -0.14 -0.10 0.05 -0.03 0.07 0.20 5 1 -0.01 0.02 -0.13 -0.20 0.01 0.05 0.01 0.02 -0.19 6 6 0.26 0.03 -0.01 0.06 0.14 0.05 -0.00 -0.05 0.00 7 6 0.05 0.02 0.00 -0.00 -0.04 -0.01 0.00 0.01 0.00 8 6 -0.06 -0.06 -0.02 0.02 -0.04 -0.02 -0.02 0.01 0.01 9 6 0.02 0.00 -0.00 -0.00 0.03 0.01 0.00 -0.02 -0.01 10 6 -0.06 0.04 0.02 -0.05 -0.02 -0.01 0.02 0.02 0.00 11 6 0.01 0.03 0.01 0.05 -0.04 -0.02 -0.02 0.01 0.00 12 1 -0.41 0.15 0.08 0.14 -0.06 -0.02 -0.03 0.00 0.03 13 1 -0.23 -0.12 -0.02 0.04 0.06 0.02 -0.03 -0.03 -0.01 14 1 0.00 0.03 0.01 0.02 -0.05 -0.02 0.00 -0.01 0.00 15 1 -0.26 -0.02 0.01 -0.22 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.08 -0.10 -0.03 -0.24 -0.28 -0.07 0.05 0.05 0.02 17 6 -0.01 -0.01 -0.04 0.06 0.05 0.03 0.03 -0.00 0.07 18 8 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.02 19 1 0.07 0.02 -0.01 -0.09 -0.22 -0.03 -0.13 -0.01 0.03 20 1 -0.70 -0.01 0.10 0.69 -0.15 0.11 -0.01 -0.35 0.82 34 35 36 A A A Frequencies -- 1362.2810 1376.2010 1427.1749 Red. masses -- 4.0478 1.2786 1.1842 Frc consts -- 4.4259 1.4268 1.4211 IR Inten -- 0.0840 0.7792 2.2321 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.04 0.06 -0.01 -0.02 0.03 -0.00 -0.03 2 6 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.07 3 1 -0.03 -0.00 0.04 -0.02 0.01 0.06 -0.01 -0.03 0.34 4 1 0.02 0.04 0.04 0.01 0.04 0.04 -0.20 0.09 0.24 5 1 0.09 -0.00 -0.05 0.03 -0.02 -0.00 -0.08 -0.15 0.27 6 6 -0.07 0.17 0.07 -0.03 0.08 0.03 -0.01 -0.00 0.00 7 6 -0.17 -0.15 -0.03 0.04 0.03 0.01 -0.00 -0.00 0.00 8 6 0.19 -0.04 -0.03 0.04 -0.02 -0.01 0.01 0.00 -0.00 9 6 -0.06 0.20 0.07 0.01 -0.05 -0.02 -0.00 0.00 0.00 10 6 -0.14 -0.14 -0.04 -0.02 -0.04 -0.01 -0.01 -0.01 -0.00 11 6 0.22 -0.04 -0.03 -0.06 0.01 0.01 0.00 0.00 0.00 12 1 -0.28 0.08 0.05 0.48 -0.12 -0.08 0.01 0.00 -0.00 13 1 0.08 0.07 0.02 0.27 0.23 0.06 0.02 0.02 0.00 14 1 0.08 -0.28 -0.10 -0.07 0.27 0.09 -0.00 0.02 0.01 15 1 -0.08 0.03 0.01 -0.33 0.07 0.05 -0.02 0.01 0.00 16 1 0.24 0.25 0.07 -0.32 -0.32 -0.08 0.01 0.01 -0.00 17 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.03 -0.05 18 8 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.04 0.02 0.04 19 1 -0.08 0.11 -0.00 -0.06 0.09 -0.01 0.57 -0.55 0.12 20 1 -0.57 -0.05 0.18 -0.39 -0.02 0.08 -0.03 -0.05 0.08 37 38 39 A A A Frequencies -- 1443.3885 1501.6947 1521.2338 Red. masses -- 1.2335 2.1743 1.0487 Frc consts -- 1.5141 2.8888 1.4298 IR Inten -- 7.4414 6.6713 6.6617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.03 0.03 0.02 0.00 -0.02 0.00 2 6 0.05 0.01 -0.11 0.01 -0.00 -0.01 -0.00 -0.05 -0.01 3 1 0.00 0.02 0.46 -0.01 0.06 0.05 -0.17 0.60 -0.19 4 1 -0.33 0.09 0.33 -0.01 -0.02 -0.01 0.50 0.36 0.02 5 1 -0.23 -0.20 0.36 -0.09 0.00 0.00 -0.26 -0.17 0.30 6 6 -0.00 0.00 -0.00 0.04 -0.15 -0.05 -0.01 0.00 0.00 7 6 0.00 -0.01 -0.00 -0.10 0.03 0.02 0.01 0.01 0.00 8 6 -0.01 0.00 0.00 0.13 0.04 0.00 0.01 -0.01 -0.00 9 6 -0.00 0.01 0.00 0.03 -0.11 -0.04 -0.01 0.00 0.00 10 6 0.01 0.00 0.00 -0.14 -0.03 0.00 0.01 0.01 0.00 11 6 -0.00 -0.00 -0.00 0.08 0.07 0.02 0.01 -0.01 -0.00 12 1 -0.00 -0.00 -0.01 -0.20 0.15 0.07 -0.03 0.00 0.00 13 1 -0.02 -0.03 -0.01 0.20 0.32 0.09 -0.03 -0.03 -0.01 14 1 0.01 -0.05 -0.02 -0.15 0.56 0.20 -0.00 -0.02 -0.01 15 1 0.05 -0.01 -0.01 -0.34 0.17 0.08 -0.03 -0.00 0.00 16 1 0.03 0.02 -0.00 0.08 0.22 0.06 -0.02 -0.02 -0.01 17 6 0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 18 8 0.03 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.39 0.38 -0.08 -0.05 0.04 -0.01 0.01 -0.01 -0.00 20 1 0.03 0.05 -0.07 0.26 0.02 -0.02 0.01 0.01 -0.07 40 41 42 A A A Frequencies -- 1522.6477 1545.3055 1643.1067 Red. masses -- 1.0604 2.1256 5.4319 Frc consts -- 1.4485 2.9907 8.6404 IR Inten -- 2.6979 12.0444 2.0174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.03 0.01 2 6 -0.05 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 3 1 0.08 -0.31 -0.35 -0.01 0.02 -0.11 0.00 -0.02 0.01 4 1 0.05 0.38 0.36 0.09 0.12 0.06 -0.02 -0.00 0.00 5 1 0.61 -0.17 0.29 0.08 -0.05 0.09 0.01 0.01 -0.01 6 6 -0.00 -0.01 -0.00 0.13 0.03 0.00 0.07 -0.27 -0.10 7 6 0.00 0.01 0.00 -0.05 -0.11 -0.03 0.05 0.19 0.06 8 6 0.01 -0.00 -0.00 -0.13 0.07 0.03 0.11 -0.17 -0.06 9 6 -0.01 -0.01 -0.00 0.10 0.02 0.00 -0.09 0.33 0.12 10 6 0.00 0.01 0.00 -0.08 -0.12 -0.03 -0.02 -0.21 -0.07 11 6 0.02 -0.00 -0.00 -0.09 0.07 0.03 -0.14 0.14 0.06 12 1 -0.06 0.01 0.01 0.43 -0.04 -0.05 0.29 0.05 -0.00 13 1 -0.03 -0.02 -0.00 0.36 0.28 0.07 0.25 0.02 -0.01 14 1 -0.02 0.02 0.01 0.12 0.04 0.00 0.13 -0.45 -0.16 15 1 -0.06 0.01 0.01 0.46 -0.06 -0.05 -0.21 -0.11 -0.02 16 1 -0.04 -0.03 0.00 0.37 0.27 0.06 -0.28 -0.11 -0.01 17 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 18 8 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.04 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.00 20 1 0.05 -0.01 0.01 -0.03 -0.00 -0.01 0.21 0.01 -0.01 43 44 45 A A A Frequencies -- 1662.2756 1825.3288 2911.3110 Red. masses -- 5.4889 10.0167 1.0846 Frc consts -- 8.9360 19.6633 5.4162 IR Inten -- 4.3708 173.0777 114.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.02 0.03 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 3 1 0.00 0.00 0.04 0.03 -0.03 0.02 -0.00 -0.00 0.00 4 1 -0.02 -0.01 -0.00 -0.07 0.02 0.10 0.00 -0.00 0.00 5 1 -0.02 0.00 -0.00 0.02 -0.03 0.03 0.00 0.01 0.00 6 6 -0.20 -0.05 0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 7 6 0.26 0.15 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.29 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 9 6 0.14 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.25 -0.13 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.30 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.35 0.15 0.08 -0.02 0.01 0.00 0.00 -0.00 -0.00 13 1 0.18 0.28 0.08 0.00 0.01 0.00 0.00 -0.00 -0.00 14 1 0.15 0.04 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 15 1 0.30 -0.15 -0.07 0.02 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.24 -0.34 -0.09 0.01 -0.01 0.01 0.00 0.00 -0.00 17 6 -0.01 0.01 0.01 0.54 -0.43 -0.16 0.02 0.00 -0.08 18 8 0.01 -0.01 -0.01 -0.37 0.28 0.13 0.00 -0.00 0.00 19 1 -0.01 0.00 0.01 -0.16 0.27 -0.34 -0.32 -0.03 0.94 20 1 0.02 -0.00 0.01 -0.11 0.08 -0.12 -0.01 -0.07 -0.04 46 47 48 A A A Frequencies -- 3015.2987 3066.7427 3138.5148 Red. masses -- 1.0824 1.0347 1.1037 Frc consts -- 5.7984 5.7337 6.4054 IR Inten -- 19.6066 18.2159 21.9353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.01 0.00 -0.02 -0.01 0.04 -0.08 0.01 -0.04 3 1 -0.03 -0.01 -0.00 0.56 0.16 0.04 0.71 0.21 0.04 4 1 0.02 -0.02 0.02 -0.30 0.40 -0.34 0.31 -0.44 0.37 5 1 -0.00 -0.04 -0.02 -0.03 -0.48 -0.23 -0.02 0.06 0.02 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.02 -0.00 0.07 -0.00 -0.00 0.01 0.00 -0.00 -0.00 20 1 0.05 0.90 0.41 -0.00 0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3142.5173 3175.6373 3180.7224 Red. masses -- 1.1025 1.0865 1.0869 Frc consts -- 6.4150 6.4556 6.4787 IR Inten -- 17.4964 7.5150 1.5938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 0.30 0.06 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 4 1 -0.22 0.28 -0.25 -0.00 0.00 -0.00 0.01 -0.01 0.01 5 1 0.04 0.75 0.37 -0.00 0.00 0.00 -0.00 -0.03 -0.02 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.04 0.02 8 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.01 9 6 -0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 10 6 0.00 -0.00 -0.00 -0.03 0.03 0.01 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.02 -0.06 -0.02 0.01 0.03 0.01 12 1 -0.00 -0.01 -0.00 0.21 0.74 0.23 -0.08 -0.30 -0.09 13 1 -0.00 0.00 0.00 0.33 -0.32 -0.13 -0.01 0.01 0.00 14 1 0.00 0.00 0.00 -0.23 -0.06 -0.00 -0.24 -0.07 -0.00 15 1 0.00 0.01 0.00 0.05 0.17 0.05 0.14 0.49 0.15 16 1 0.03 -0.03 -0.01 0.10 -0.10 -0.04 0.51 -0.49 -0.20 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.06 0.03 0.00 0.01 0.01 -0.00 -0.01 -0.00 52 53 54 A A A Frequencies -- 3190.1392 3198.8622 3210.1347 Red. masses -- 1.0901 1.0940 1.0979 Frc consts -- 6.5364 6.5956 6.6660 IR Inten -- 7.8517 34.4486 19.7780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.03 0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.00 8 6 0.01 0.01 0.00 -0.02 -0.05 -0.02 -0.01 -0.04 -0.01 9 6 -0.05 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.02 -0.00 10 6 0.03 -0.02 -0.01 0.04 -0.04 -0.02 -0.03 0.03 0.01 11 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 12 1 0.10 0.35 0.11 0.07 0.24 0.07 -0.04 -0.14 -0.04 13 1 -0.28 0.26 0.11 -0.44 0.42 0.17 0.32 -0.31 -0.13 14 1 0.62 0.17 0.01 -0.09 -0.03 -0.00 0.65 0.18 0.01 15 1 -0.05 -0.15 -0.05 0.16 0.57 0.17 0.13 0.48 0.15 16 1 0.35 -0.33 -0.13 -0.26 0.24 0.10 -0.14 0.13 0.05 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.01 0.00 -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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 134.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 627.842814 2183.410900 2369.585244 X 0.999747 0.016804 -0.014955 Y -0.016324 0.999366 0.031654 Z 0.015477 -0.031401 0.999387 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13795 0.03967 0.03655 Rotational constants (GHZ): 2.87451 0.82657 0.76163 Zero-point vibrational energy 437047.8 (Joules/Mol) 104.45692 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.91 90.43 182.41 286.88 342.06 (Kelvin) 374.35 443.21 519.33 600.94 776.27 813.82 909.90 976.97 1031.74 1096.65 1116.71 1240.32 1259.06 1335.27 1357.89 1395.72 1436.26 1465.10 1502.68 1528.15 1577.60 1604.34 1645.15 1717.66 1750.76 1756.17 1848.88 1937.60 1960.02 1980.05 2053.39 2076.71 2160.60 2188.72 2190.75 2223.35 2364.06 2391.64 2626.24 4188.73 4338.34 4412.36 4515.62 4521.38 4569.03 4576.35 4589.90 4602.45 4618.67 Zero-point correction= 0.166463 (Hartree/Particle) Thermal correction to Energy= 0.175733 Thermal correction to Enthalpy= 0.176677 Thermal correction to Gibbs Free Energy= 0.131205 Sum of electronic and zero-point Energies= -424.028169 Sum of electronic and thermal Energies= -424.018898 Sum of electronic and thermal Enthalpies= -424.017954 Sum of electronic and thermal Free Energies= -424.063427 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.274 34.428 95.706 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 29.564 Vibrational 108.497 28.466 25.550 Vibration 1 0.595 1.980 5.147 Vibration 2 0.597 1.972 4.366 Vibration 3 0.611 1.926 2.994 Vibration 4 0.638 1.841 2.139 Vibration 5 0.656 1.783 1.820 Vibration 6 0.668 1.746 1.661 Vibration 7 0.698 1.658 1.373 Vibration 8 0.735 1.553 1.118 Vibration 9 0.781 1.432 0.900 Vibration 10 0.895 1.163 0.566 Vibration 11 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.446810D-60 -60.349877 -138.960727 Total V=0 0.165037D+17 16.217583 37.342364 Vib (Bot) 0.113496D-73 -73.945019 -170.264697 Vib (Bot) 1 0.488669D+01 0.689015 1.586516 Vib (Bot) 2 0.328442D+01 0.516458 1.189190 Vib (Bot) 3 0.160930D+01 0.206636 0.475797 Vib (Bot) 4 0.100027D+01 0.000117 0.000268 Vib (Bot) 5 0.825605D+00 -0.083228 -0.191639 Vib (Bot) 6 0.746446D+00 -0.127002 -0.292432 Vib (Bot) 7 0.614538D+00 -0.211451 -0.486884 Vib (Bot) 8 0.507476D+00 -0.294584 -0.678305 Vib (Bot) 9 0.421147D+00 -0.375566 -0.864773 Vib (Bot) 10 0.293777D+00 -0.531982 -1.224933 Vib (Bot) 11 0.273267D+00 -0.563412 -1.297304 Vib (V=0) 0.419219D+03 2.622441 6.038393 Vib (V=0) 1 0.541221D+01 0.733374 1.688657 Vib (V=0) 2 0.382226D+01 0.582320 1.340842 Vib (V=0) 3 0.218518D+01 0.339487 0.781699 Vib (V=0) 4 0.161827D+01 0.209052 0.481360 Vib (V=0) 5 0.146521D+01 0.165899 0.381996 Vib (V=0) 6 0.139843D+01 0.145642 0.335352 Vib (V=0) 7 0.129225D+01 0.111346 0.256383 Vib (V=0) 8 0.121241D+01 0.083651 0.192613 Vib (V=0) 9 0.115373D+01 0.062105 0.143002 Vib (V=0) 10 0.107992D+01 0.033391 0.076885 Vib (V=0) 11 0.106980D+01 0.029304 0.067474 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610192D+08 7.785467 17.926700 Rotational 0.645171D+06 5.809675 13.377271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012450 -0.000007750 0.000025882 2 6 0.000018815 -0.000005297 -0.000010965 3 1 -0.000005884 -0.000009120 -0.000008491 4 1 -0.000007930 -0.000000008 -0.000004631 5 1 -0.000006037 0.000005627 0.000012228 6 6 0.000020890 0.000006525 -0.000076839 7 6 -0.000039768 0.000005787 0.000019333 8 6 0.000032551 -0.000029810 0.000017478 9 6 0.000017283 0.000027448 -0.000025721 10 6 -0.000038635 -0.000053613 -0.000018605 11 6 0.000014824 0.000020229 0.000066555 12 1 -0.000001697 -0.000000053 -0.000001684 13 1 0.000000716 0.000005364 0.000003810 14 1 -0.000000712 0.000011835 0.000004253 15 1 0.000000184 0.000003119 -0.000000294 16 1 -0.000001060 0.000003581 -0.000000394 17 6 -0.000028919 -0.000004471 0.000002551 18 8 0.000005448 -0.000001880 -0.000003633 19 1 0.000002988 0.000015061 0.000001355 20 1 0.000004493 0.000007428 -0.000002187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076839 RMS 0.000020595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036865 RMS 0.000010297 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 --- 0.00157 0.00192 0.00222 0.01617 0.01727 Eigenvalues --- 0.01752 0.02131 0.02379 0.02490 0.02674 Eigenvalues --- 0.02764 0.02837 0.03477 0.04402 0.04650 Eigenvalues --- 0.04711 0.05157 0.05812 0.11073 0.11684 Eigenvalues --- 0.12163 0.12510 0.12593 0.12991 0.13088 Eigenvalues --- 0.13741 0.14492 0.16740 0.16922 0.18645 Eigenvalues --- 0.19175 0.19509 0.20098 0.22089 0.27106 Eigenvalues --- 0.28803 0.29312 0.30375 0.30629 0.32770 Eigenvalues --- 0.34223 0.34289 0.35089 0.35632 0.35926 Eigenvalues --- 0.36000 0.36032 0.36244 0.41797 0.42083 Eigenvalues --- 0.47144 0.47345 0.51292 0.88236 Angle between quadratic step and forces= 62.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048703 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89935 -0.00001 0.00000 -0.00007 -0.00007 2.89928 R2 2.88243 -0.00000 0.00000 0.00002 0.00002 2.88245 R3 2.88175 -0.00001 0.00000 -0.00005 -0.00005 2.88170 R4 2.08100 0.00001 0.00000 0.00003 0.00003 2.08103 R5 2.06802 -0.00001 0.00000 -0.00002 -0.00002 2.06800 R6 2.06799 0.00000 0.00000 0.00001 0.00001 2.06800 R7 2.06701 0.00001 0.00000 0.00003 0.00003 2.06704 R8 2.65113 0.00002 0.00000 0.00011 0.00011 2.65124 R9 2.64597 -0.00004 0.00000 -0.00014 -0.00014 2.64583 R10 2.63575 -0.00003 0.00000 -0.00010 -0.00010 2.63565 R11 2.05526 -0.00000 0.00000 -0.00001 -0.00001 2.05525 R12 2.63885 0.00002 0.00000 0.00009 0.00009 2.63894 R13 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 R14 2.63715 -0.00003 0.00000 -0.00011 -0.00011 2.63705 R15 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R16 2.63785 0.00002 0.00000 0.00009 0.00009 2.63794 R17 2.05384 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R18 2.05572 -0.00000 0.00000 0.00000 0.00000 2.05572 R19 2.28857 -0.00000 0.00000 -0.00000 -0.00000 2.28857 R20 2.10330 -0.00001 0.00000 -0.00003 -0.00003 2.10327 A1 1.98273 0.00002 0.00000 0.00018 0.00018 1.98291 A2 1.95264 0.00001 0.00000 0.00012 0.00012 1.95275 A3 1.90897 -0.00001 0.00000 -0.00008 -0.00008 1.90889 A4 1.89903 -0.00003 0.00000 -0.00025 -0.00025 1.89877 A5 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A6 1.84175 0.00001 0.00000 0.00002 0.00002 1.84177 A7 1.93120 -0.00001 0.00000 -0.00011 -0.00011 1.93109 A8 1.92649 -0.00001 0.00000 -0.00007 -0.00007 1.92642 A9 1.93690 0.00002 0.00000 0.00015 0.00015 1.93706 A10 1.90032 0.00001 0.00000 0.00008 0.00008 1.90040 A11 1.87600 0.00000 0.00000 0.00001 0.00001 1.87601 A12 1.89155 -0.00000 0.00000 -0.00007 -0.00007 1.89148 A13 2.09968 -0.00002 0.00000 -0.00014 -0.00014 2.09954 A14 2.11367 0.00002 0.00000 0.00015 0.00015 2.11382 A15 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 A16 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A17 2.08751 0.00000 0.00000 -0.00002 -0.00002 2.08750 A18 2.08881 -0.00000 0.00000 0.00002 0.00002 2.08882 A19 2.09725 -0.00000 0.00000 -0.00001 -0.00001 2.09724 A20 2.08953 0.00000 0.00000 0.00003 0.00003 2.08957 A21 2.09640 -0.00000 0.00000 -0.00003 -0.00003 2.09637 A22 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A23 2.09764 0.00000 0.00000 0.00000 0.00000 2.09765 A24 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A25 2.09610 0.00000 0.00000 0.00000 0.00000 2.09610 A26 2.09696 0.00000 0.00000 0.00003 0.00003 2.09700 A27 2.09012 -0.00000 0.00000 -0.00003 -0.00003 2.09008 A28 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A29 2.08522 0.00000 0.00000 0.00004 0.00004 2.08526 A30 2.08933 -0.00000 0.00000 -0.00004 -0.00004 2.08928 A31 2.17790 0.00001 0.00000 0.00006 0.00006 2.17796 A32 1.99636 -0.00002 0.00000 -0.00012 -0.00012 1.99624 A33 2.10879 0.00001 0.00000 0.00006 0.00006 2.10885 D1 -3.13362 -0.00001 0.00000 -0.00039 -0.00039 -3.13400 D2 -1.02891 -0.00001 0.00000 -0.00040 -0.00040 -1.02931 D3 1.06852 -0.00001 0.00000 -0.00043 -0.00043 1.06809 D4 0.99096 0.00001 0.00000 -0.00029 -0.00029 0.99067 D5 3.09566 0.00001 0.00000 -0.00030 -0.00030 3.09536 D6 -1.09009 0.00000 0.00000 -0.00033 -0.00033 -1.09042 D7 -1.04320 0.00000 0.00000 -0.00033 -0.00033 -1.04353 D8 1.06150 -0.00000 0.00000 -0.00034 -0.00034 1.06116 D9 -3.12425 -0.00000 0.00000 -0.00037 -0.00037 -3.12462 D10 -1.16825 -0.00000 0.00000 0.00037 0.00037 -1.16788 D11 1.97550 -0.00000 0.00000 0.00045 0.00045 1.97595 D12 1.01928 0.00001 0.00000 0.00046 0.00046 1.01974 D13 -2.12016 0.00000 0.00000 0.00054 0.00054 -2.11962 D14 3.00349 -0.00000 0.00000 0.00036 0.00036 3.00385 D15 -0.13595 -0.00000 0.00000 0.00044 0.00044 -0.13551 D16 0.08715 0.00000 0.00000 0.00002 0.00002 0.08717 D17 -3.07210 0.00001 0.00000 0.00015 0.00015 -3.07195 D18 -2.11785 -0.00001 0.00000 -0.00011 -0.00011 -2.11796 D19 1.00609 -0.00000 0.00000 0.00002 0.00002 1.00610 D20 2.16156 -0.00000 0.00000 -0.00000 -0.00000 2.16156 D21 -0.99769 0.00000 0.00000 0.00012 0.00012 -0.99757 D22 3.13485 0.00001 0.00000 0.00036 0.00036 3.13521 D23 -0.00856 0.00000 0.00000 0.00025 0.00025 -0.00831 D24 -0.00884 0.00001 0.00000 0.00028 0.00028 -0.00856 D25 3.13093 0.00000 0.00000 0.00017 0.00017 3.13110 D26 -3.13273 -0.00001 0.00000 -0.00058 -0.00058 -3.13331 D27 0.00169 -0.00000 0.00000 -0.00018 -0.00018 0.00151 D28 0.01097 -0.00001 0.00000 -0.00049 -0.00049 0.01048 D29 -3.13778 -0.00000 0.00000 -0.00010 -0.00010 -3.13788 D30 0.00246 -0.00000 0.00000 -0.00010 -0.00010 0.00236 D31 3.14064 0.00000 0.00000 0.00007 0.00007 3.14070 D32 -3.13731 -0.00000 0.00000 0.00001 0.00001 -3.13730 D33 0.00087 0.00000 0.00000 0.00018 0.00018 0.00105 D34 0.00197 0.00000 0.00000 0.00013 0.00013 0.00210 D35 3.14151 0.00001 0.00000 0.00025 0.00025 -3.14143 D36 -3.13619 -0.00000 0.00000 -0.00004 -0.00004 -3.13623 D37 0.00335 0.00000 0.00000 0.00008 0.00008 0.00343 D38 0.00014 -0.00001 0.00000 -0.00034 -0.00034 -0.00020 D39 3.14014 0.00000 0.00000 0.00015 0.00015 3.14029 D40 -3.13940 -0.00001 0.00000 -0.00046 -0.00046 -3.13986 D41 0.00060 0.00000 0.00000 0.00004 0.00004 0.00064 D42 -0.00673 0.00001 0.00000 0.00053 0.00053 -0.00620 D43 -3.14115 0.00000 0.00000 0.00014 0.00014 -3.14101 D44 3.13644 0.00000 0.00000 0.00004 0.00004 3.13648 D45 0.00203 -0.00001 0.00000 -0.00036 -0.00036 0.00168 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.992688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5253 -DE/DX = 0.0 ! ! R3 R(1,17) 1.525 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1012 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0943 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0938 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4029 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4002 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0876 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3964 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0868 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3955 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0866 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3959 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0868 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R19 R(17,18) 1.2111 -DE/DX = 0.0 ! ! R20 R(17,19) 1.113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.602 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8778 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.376 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.8062 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.2419 -DE/DX = 0.0 ! ! A6 A(17,1,20) 105.5245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6496 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.3795 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.9764 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8804 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4868 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3777 -DE/DX = 0.0 ! ! A13 A(1,6,7) 120.3028 -DE/DX = 0.0 ! ! A14 A(1,6,11) 121.1045 -DE/DX = 0.0 ! ! A15 A(7,6,11) 118.5926 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.7142 -DE/DX = 0.0 ! ! A17 A(6,7,16) 119.6058 -DE/DX = 0.0 ! ! A18 A(8,7,16) 119.6799 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.1636 -DE/DX = 0.0 ! ! A20 A(7,8,15) 119.7215 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.1147 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.6147 -DE/DX = 0.0 ! ! A23 A(8,9,14) 120.1862 -DE/DX = 0.0 ! ! A24 A(10,9,14) 120.1991 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.0977 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.1472 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.755 -DE/DX = 0.0 ! ! A28 A(6,11,10) 120.8146 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.4745 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.7096 -DE/DX = 0.0 ! ! A31 A(1,17,18) 124.7844 -DE/DX = 0.0 ! ! A32 A(1,17,19) 114.3829 -DE/DX = 0.0 ! ! A33 A(18,17,19) 120.8249 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.5429 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.9522 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.222 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 56.7776 -DE/DX = 0.0 ! ! D5 D(17,1,2,4) 177.3683 -DE/DX = 0.0 ! ! D6 D(17,1,2,5) -62.4575 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -59.7711 -DE/DX = 0.0 ! ! D8 D(20,1,2,4) 60.8196 -DE/DX = 0.0 ! ! D9 D(20,1,2,5) -179.0062 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -66.9358 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) 113.1875 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) 58.4004 -DE/DX = 0.0 ! ! D13 D(17,1,6,11) -121.4762 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 172.0874 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) -7.7893 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 4.9931 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -176.0185 -DE/DX = 0.0 ! ! D18 D(6,1,17,18) -121.3438 -DE/DX = 0.0 ! ! D19 D(6,1,17,19) 57.6446 -DE/DX = 0.0 ! ! D20 D(20,1,17,18) 123.8482 -DE/DX = 0.0 ! ! D21 D(20,1,17,19) -57.1634 -DE/DX = 0.0 ! ! D22 D(1,6,7,8) 179.6139 -DE/DX = 0.0 ! ! D23 D(1,6,7,16) -0.4906 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -0.5064 -DE/DX = 0.0 ! ! D25 D(11,6,7,16) 179.3891 -DE/DX = 0.0 ! ! D26 D(1,6,11,10) -179.4925 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 0.097 -DE/DX = 0.0 ! ! D28 D(7,6,11,10) 0.6288 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -179.7817 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.141 -DE/DX = 0.0 ! ! D31 D(6,7,8,15) 179.9452 -DE/DX = 0.0 ! ! D32 D(16,7,8,9) -179.7545 -DE/DX = 0.0 ! ! D33 D(16,7,8,15) 0.0498 -DE/DX = 0.0 ! ! D34 D(7,8,9,10) 0.113 -DE/DX = 0.0 ! ! D35 D(7,8,9,14) -180.0046 -DE/DX = 0.0 ! ! D36 D(15,8,9,10) -179.6905 -DE/DX = 0.0 ! ! D37 D(15,8,9,14) 0.1919 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.0079 -DE/DX = 0.0 ! ! D39 D(8,9,10,13) 179.9167 -DE/DX = 0.0 ! ! D40 D(14,9,10,11) -179.8745 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) 0.0343 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) -0.3859 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) -179.9744 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) 179.705 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) 0.1164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103712D+01 0.263610D+01 0.879308D+01 x -0.420003D+00 -0.106754D+01 -0.356093D+01 y 0.616609D+00 0.156726D+01 0.522783D+01 z -0.720424D+00 -0.183113D+01 -0.610801D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.903793D+02 0.133928D+02 0.149015D+02 aniso 0.588526D+02 0.872106D+01 0.970348D+01 xx 0.111281D+03 0.164902D+02 0.183478D+02 yx -0.207835D+01 -0.307980D+00 -0.342674D+00 yy 0.678967D+02 0.100612D+02 0.111946D+02 zx 0.153045D+02 0.226789D+01 0.252337D+01 zy -0.210609D+02 -0.312090D+01 -0.347248D+01 zz 0.919596D+02 0.136270D+02 0.151621D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05015210 0.42837261 -0.19762659 6 -0.40573544 -2.26009878 -1.22325548 1 1.10299671 -2.73835620 -2.55430854 1 -0.39035934 -3.62980307 0.32601623 1 -2.20188191 -2.43611603 -2.23092434 6 -2.07830811 1.22068711 1.69108619 6 -4.58812678 1.54540603 0.90122974 6 -6.45848720 2.25484608 2.61750855 6 -5.84785422 2.65693116 5.15305428 6 -3.35545473 2.34913605 5.95790551 6 -1.48660857 1.64364778 4.23512804 1 0.45231030 1.40631337 4.87564414 1 -2.86150063 2.66033867 7.92702296 1 -7.30441006 3.20978466 6.49071328 1 -8.39278239 2.49944604 1.97214727 1 -5.07884853 1.24348793 -1.07161651 6 0.06033028 2.37969207 -2.31531938 8 -0.27060931 1.92012521 -4.53271525 1 0.44877560 4.34277401 -1.66779365 1 1.78430402 0.55879880 0.77619879 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103712D+01 0.263610D+01 0.879308D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103712D+01 0.263610D+01 0.879308D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.903793D+02 0.133928D+02 0.149015D+02 aniso 0.588526D+02 0.872106D+01 0.970348D+01 xx 0.979310D+02 0.145119D+02 0.161466D+02 yx -0.105552D+02 -0.156411D+01 -0.174031D+01 yy 0.595769D+02 0.882838D+01 0.982290D+01 zx -0.100395D+02 -0.148770D+01 -0.165529D+01 zy 0.130051D+02 0.192716D+01 0.214426D+01 zz 0.113630D+03 0.168382D+02 0.187350D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H10O1\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C9H10O (R)-2-phenylpropionic acid\\0,1\C,-0.0138263282,-0.2453490 861,-0.0513806\C,0.2381416547,0.5311645175,1.2476666012\H,1.2804669294 ,0.426119736,1.5640888215\H,0.0164607781,1.5933773317,1.105811608\H,-0 .3911758991,0.1528086662,2.0583662574\C,-1.4475374737,-0.1354345042,-0 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CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 22 minutes 48.5 seconds. Elapsed time: 0 days 0 hours 22 minutes 49.2 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:15:30 2019.