Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90916/Gau-6412.inp" -scrdir="/home/scan-user-1/run/90916/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6413. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6750086.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- R styrene oxide --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87253 1.15684 0.12308 C -1.44598 -0.10275 -0.025 C -0.62994 -1.21918 -0.1821 C 0.7596 -1.07248 -0.19128 C 1.36485 0.18706 -0.04833 C 0.51799 1.29693 0.11272 C 2.86198 0.3458 -0.04498 C 3.5535 0.97307 -1.23298 O 3.62439 -0.43357 -0.9862 H -1.50562 2.03143 0.24732 H -2.52687 -0.21469 -0.0179 H -1.07099 -2.20559 -0.29861 H 1.38601 -1.954 -0.31721 H 0.94872 2.28882 0.2323 H 3.3224 0.4973 0.92698 H 4.4465 1.5582 -1.05491 H 2.9585 1.30088 -2.0763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 estimate D2E/DX2 ! ! R2 R(1,6) 1.3976 estimate D2E/DX2 ! ! R3 R(1,10) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3918 estimate D2E/DX2 ! ! R5 R(2,11) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.3973 estimate D2E/DX2 ! ! R7 R(3,12) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4047 estimate D2E/DX2 ! ! R9 R(4,13) 1.0887 estimate D2E/DX2 ! ! R10 R(5,6) 1.4053 estimate D2E/DX2 ! ! R11 R(5,7) 1.5055 estimate D2E/DX2 ! ! R12 R(6,14) 1.088 estimate D2E/DX2 ! ! R13 R(7,8) 1.511 estimate D2E/DX2 ! ! R14 R(7,9) 1.4403 estimate D2E/DX2 ! ! R15 R(7,15) 1.0861 estimate D2E/DX2 ! ! R16 R(8,9) 1.4299 estimate D2E/DX2 ! ! R17 R(8,16) 1.0824 estimate D2E/DX2 ! ! R18 R(8,17) 1.0829 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9888 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0273 estimate D2E/DX2 ! ! A3 A(6,1,10) 119.984 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7599 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.1535 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0866 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9738 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.1475 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.8787 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4633 estimate D2E/DX2 ! ! A11 A(3,4,13) 119.204 estimate D2E/DX2 ! ! A12 A(5,4,13) 119.3319 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.3975 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.5497 estimate D2E/DX2 ! ! A15 A(6,5,7) 121.0458 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4158 estimate D2E/DX2 ! ! A17 A(1,6,14) 118.9776 estimate D2E/DX2 ! ! A18 A(5,6,14) 119.6065 estimate D2E/DX2 ! ! A19 A(5,7,8) 119.8109 estimate D2E/DX2 ! ! A20 A(5,7,9) 117.896 estimate D2E/DX2 ! ! A21 A(5,7,15) 115.9922 estimate D2E/DX2 ! ! A22 A(8,7,15) 116.8525 estimate D2E/DX2 ! ! A23 A(9,7,15) 115.8411 estimate D2E/DX2 ! ! A24 A(7,8,16) 118.2076 estimate D2E/DX2 ! ! A25 A(7,8,17) 119.1113 estimate D2E/DX2 ! ! A26 A(9,8,16) 117.5495 estimate D2E/DX2 ! ! A27 A(9,8,17) 117.3509 estimate D2E/DX2 ! ! A28 A(16,8,17) 114.6952 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0437 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.9657 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -179.922 estimate D2E/DX2 ! ! D4 D(10,1,2,11) 0.0686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.153 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -179.8477 estimate D2E/DX2 ! ! D7 D(10,1,6,5) -179.8813 estimate D2E/DX2 ! ! D8 D(10,1,6,14) 0.118 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0285 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.9765 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 179.9809 estimate D2E/DX2 ! ! D12 D(11,2,3,12) 0.0329 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1843 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -179.8659 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 179.7639 estimate D2E/DX2 ! ! D16 D(12,3,4,13) 0.0823 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.3673 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 179.4169 estimate D2E/DX2 ! ! D19 D(13,4,5,6) -179.9515 estimate D2E/DX2 ! ! D20 D(13,4,5,7) -0.9019 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.3516 estimate D2E/DX2 ! ! D22 D(4,5,6,14) 179.6492 estimate D2E/DX2 ! ! D23 D(7,5,6,1) -179.4063 estimate D2E/DX2 ! ! D24 D(7,5,6,14) 0.5945 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 108.0662 estimate D2E/DX2 ! ! D26 D(4,5,7,9) 41.0002 estimate D2E/DX2 ! ! D27 D(4,5,7,15) -102.7833 estimate D2E/DX2 ! ! D28 D(6,5,7,8) -72.9187 estimate D2E/DX2 ! ! D29 D(6,5,7,9) -139.9846 estimate D2E/DX2 ! ! D30 D(6,5,7,15) 76.2319 estimate D2E/DX2 ! ! D31 D(5,7,8,16) 147.214 estimate D2E/DX2 ! ! D32 D(5,7,8,17) -0.0656 estimate D2E/DX2 ! ! D33 D(15,7,8,16) -1.6799 estimate D2E/DX2 ! ! D34 D(15,7,8,17) -148.9595 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 90 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872530 1.156840 0.123080 2 6 0 -1.445980 -0.102750 -0.025000 3 6 0 -0.629940 -1.219180 -0.182100 4 6 0 0.759600 -1.072480 -0.191280 5 6 0 1.364850 0.187060 -0.048330 6 6 0 0.517990 1.296930 0.112720 7 6 0 2.861980 0.345800 -0.044980 8 6 0 3.553500 0.973070 -1.232980 9 8 0 3.624390 -0.433570 -0.986200 10 1 0 -1.505620 2.031430 0.247320 11 1 0 -2.526870 -0.214690 -0.017900 12 1 0 -1.070990 -2.205590 -0.298610 13 1 0 1.386010 -1.954000 -0.317210 14 1 0 0.948720 2.288820 0.232300 15 1 0 3.322400 0.497300 0.926980 16 1 0 4.446500 1.558200 -1.054910 17 1 0 2.958500 1.300880 -2.076300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391883 0.000000 3 C 2.407791 1.391768 0.000000 4 C 2.780744 2.415079 1.397293 0.000000 5 C 2.444529 2.825827 2.444298 1.404708 0.000000 6 C 1.397597 2.415626 2.781272 2.401020 1.405319 7 C 3.825258 4.331295 3.829030 2.540261 1.505526 8 C 4.632754 5.254656 4.838541 3.615977 2.609865 9 O 4.897162 5.171267 4.400350 3.040909 2.523946 10 H 1.086805 2.152310 3.393771 3.867538 3.424720 11 H 2.153558 1.086694 2.152744 3.400992 3.912520 12 H 3.394576 2.153466 1.086786 2.155578 3.423555 13 H 3.869391 3.395980 2.149946 1.088726 2.157981 14 H 2.147151 3.394171 3.869103 3.393158 2.160859 15 H 4.321885 4.899365 4.449422 3.206658 2.208955 16 H 5.462676 6.208123 5.851998 4.610810 3.519914 17 H 4.419820 5.057416 4.776568 3.744503 2.809444 6 7 8 9 10 6 C 0.000000 7 C 2.534523 0.000000 8 C 3.336183 1.510964 0.000000 9 O 3.721824 1.440341 1.429882 0.000000 10 H 2.156990 4.690705 5.376440 5.823641 0.000000 11 H 3.401945 5.417987 6.313327 6.230852 2.481602 12 H 3.868035 4.694909 5.688834 5.065514 4.294098 13 H 3.392174 2.746211 3.755581 2.787400 4.956195 14 H 1.087968 2.740944 3.265444 4.006914 2.467845 15 H 3.027729 1.086115 2.223779 2.148947 5.111288 16 H 4.106679 2.236197 1.082375 2.155860 6.111259 17 H 3.278401 2.246721 1.082900 2.154076 5.085399 11 12 13 14 15 11 H 0.000000 12 H 2.482351 0.000000 13 H 4.292484 2.469918 0.000000 14 H 4.290675 4.955887 4.300547 0.000000 15 H 5.967720 5.301845 3.362512 3.053929 0.000000 16 H 7.269554 6.721667 4.716604 3.798050 2.513364 17 H 6.051714 5.629592 4.020120 3.216345 3.130153 16 17 16 H 0.000000 17 H 1.823073 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975613 -1.178659 -0.057489 2 6 0 2.613730 0.049404 -0.205840 3 6 0 1.877428 1.226556 -0.109974 4 6 0 0.502641 1.172149 0.133797 5 6 0 -0.167564 -0.053293 0.283201 6 6 0 0.600192 -1.226322 0.185870 7 6 0 -1.646419 -0.113887 0.558740 8 6 0 -2.593944 -0.575365 -0.523963 9 8 0 -2.502195 0.801926 -0.150849 10 1 0 2.546579 -2.100531 -0.130265 11 1 0 3.682958 0.089570 -0.395687 12 1 0 2.369185 2.188853 -0.225152 13 1 0 -0.061523 2.100634 0.204228 14 1 0 0.118657 -2.195033 0.301621 15 1 0 -1.931043 -0.329671 1.584445 16 1 0 -3.484020 -1.115808 -0.228632 17 1 0 -2.193289 -0.856925 -1.489816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2419363 1.1133975 0.9301625 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2134906141 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 403.2028685374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.975613 -1.178659 -0.057489 2 C 2 1.9255 1.100 2.613730 0.049404 -0.205840 3 C 3 1.9255 1.100 1.877428 1.226556 -0.109974 4 C 4 1.9255 1.100 0.502641 1.172149 0.133797 5 C 5 1.9255 1.100 -0.167564 -0.053293 0.283201 6 C 6 1.9255 1.100 0.600192 -1.226322 0.185870 7 C 7 1.9255 1.100 -1.646419 -0.113887 0.558740 8 C 8 1.9255 1.100 -2.593944 -0.575365 -0.523963 9 O 9 1.7500 1.100 -2.502195 0.801926 -0.150849 10 H 10 1.4430 1.100 2.546579 -2.100531 -0.130265 11 H 11 1.4430 1.100 3.682958 0.089570 -0.395687 12 H 12 1.4430 1.100 2.369185 2.188853 -0.225152 13 H 13 1.4430 1.100 -0.061523 2.100634 0.204228 14 H 14 1.4430 1.100 0.118657 -2.195033 0.301621 15 H 15 1.4430 1.100 -1.931043 -0.329671 1.584445 16 H 16 1.4430 1.100 -3.484020 -1.115808 -0.228632 17 H 17 1.4430 1.100 -2.193289 -0.856925 -1.489816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.63D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124113474. 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. Inv3: Mode=1 IEnd= 6412332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1433. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1334 122. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1433. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1042 883. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -384.867180198 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0098 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16798 -10.25019 -10.24017 -10.20274 -10.19354 Alpha occ. eigenvalues -- -10.19204 -10.19200 -10.19127 -10.19045 -1.07228 Alpha occ. eigenvalues -- -0.85535 -0.76289 -0.74434 -0.67373 -0.64403 Alpha occ. eigenvalues -- -0.60236 -0.58040 -0.52287 -0.49838 -0.47335 Alpha occ. eigenvalues -- -0.45197 -0.44430 -0.41778 -0.40455 -0.39715 Alpha occ. eigenvalues -- -0.36532 -0.34747 -0.34409 -0.30486 -0.27762 Alpha occ. eigenvalues -- -0.25214 -0.24751 Alpha virt. eigenvalues -- -0.00814 -0.00365 0.09429 0.09823 0.10955 Alpha virt. eigenvalues -- 0.12516 0.14726 0.14921 0.16086 0.16895 Alpha virt. eigenvalues -- 0.18539 0.19169 0.20425 0.26153 0.27589 Alpha virt. eigenvalues -- 0.30688 0.30909 0.33939 0.34192 0.46733 Alpha virt. eigenvalues -- 0.48505 0.52125 0.52503 0.53460 0.54509 Alpha virt. eigenvalues -- 0.55327 0.56377 0.58762 0.59479 0.60072 Alpha virt. eigenvalues -- 0.60950 0.61518 0.62998 0.63520 0.65351 Alpha virt. eigenvalues -- 0.65972 0.68463 0.73369 0.77473 0.80174 Alpha virt. eigenvalues -- 0.81196 0.81723 0.82172 0.83931 0.85470 Alpha virt. eigenvalues -- 0.86733 0.87834 0.90503 0.91298 0.93920 Alpha virt. eigenvalues -- 0.95530 0.97896 1.00773 1.07044 1.07697 Alpha virt. eigenvalues -- 1.10036 1.14796 1.16220 1.18889 1.20793 Alpha virt. eigenvalues -- 1.25646 1.32884 1.36692 1.39269 1.40476 Alpha virt. eigenvalues -- 1.41858 1.42448 1.43952 1.47530 1.51201 Alpha virt. eigenvalues -- 1.57195 1.63708 1.70091 1.74158 1.77613 Alpha virt. eigenvalues -- 1.79392 1.81669 1.86057 1.86664 1.87846 Alpha virt. eigenvalues -- 1.91808 1.93051 1.96163 1.96907 1.97543 Alpha virt. eigenvalues -- 2.00397 2.03387 2.04973 2.05951 2.07853 Alpha virt. eigenvalues -- 2.10593 2.14050 2.24359 2.26193 2.26790 Alpha virt. eigenvalues -- 2.28578 2.32071 2.32772 2.37213 2.37927 Alpha virt. eigenvalues -- 2.39876 2.41264 2.44527 2.44759 2.46678 Alpha virt. eigenvalues -- 2.48663 2.49518 2.51201 2.58166 2.59320 Alpha virt. eigenvalues -- 2.61320 2.64308 2.66070 2.69117 2.70409 Alpha virt. eigenvalues -- 2.75176 2.77368 2.80039 2.85207 2.88582 Alpha virt. eigenvalues -- 2.91179 2.96876 3.02435 3.05656 3.19203 Alpha virt. eigenvalues -- 3.23656 3.24637 3.29655 3.34722 3.38364 Alpha virt. eigenvalues -- 3.41700 3.49930 3.50256 3.83084 3.88684 Alpha virt. eigenvalues -- 4.13111 4.15558 4.17293 4.33906 4.43264 Alpha virt. eigenvalues -- 4.45234 4.56306 4.82664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.837596 0.546137 -0.034345 -0.044173 -0.024103 0.516506 2 C 0.546137 4.818481 0.544104 -0.037758 -0.033577 -0.040347 3 C -0.034345 0.544104 4.843201 0.513546 -0.025496 -0.044978 4 C -0.044173 -0.037758 0.513546 4.908969 0.529229 -0.037619 5 C -0.024103 -0.033577 -0.025496 0.529229 4.779769 0.518688 6 C 0.516506 -0.040347 -0.044978 -0.037619 0.518688 4.921086 7 C 0.005405 0.000194 0.005796 -0.053411 0.359953 -0.056438 8 C 0.000163 0.000020 -0.000181 0.001400 -0.034036 -0.004089 9 O -0.000069 -0.000005 0.000265 -0.002041 -0.028025 0.001890 10 H 0.370624 -0.040975 0.004560 0.000729 0.003543 -0.036870 11 H -0.040731 0.370874 -0.040833 0.004666 0.000726 0.004730 12 H 0.004441 -0.041187 0.371176 -0.037917 0.003772 0.000855 13 H 0.000363 0.004862 -0.042720 0.370668 -0.043806 0.006165 14 H -0.041471 0.004958 0.000396 0.005871 -0.049094 0.370846 15 H -0.000233 0.000021 -0.000089 -0.000614 -0.041747 0.001043 16 H -0.000002 0.000000 0.000004 -0.000057 -0.000309 0.000426 17 H -0.000058 -0.000004 -0.000040 0.001012 0.003198 -0.000212 7 8 9 10 11 12 1 C 0.005405 0.000163 -0.000069 0.370624 -0.040731 0.004441 2 C 0.000194 0.000020 -0.000005 -0.040975 0.370874 -0.041187 3 C 0.005796 -0.000181 0.000265 0.004560 -0.040833 0.371176 4 C -0.053411 0.001400 -0.002041 0.000729 0.004666 -0.037917 5 C 0.359953 -0.034036 -0.028025 0.003543 0.000726 0.003772 6 C -0.056438 -0.004089 0.001890 -0.036870 0.004730 0.000855 7 C 4.927304 0.292520 0.145121 -0.000154 0.000008 -0.000166 8 C 0.292520 4.827681 0.186720 -0.000002 0.000000 0.000002 9 O 0.145121 0.186720 8.249541 0.000000 0.000000 0.000002 10 H -0.000154 -0.000002 0.000000 0.609795 -0.005919 -0.000190 11 H 0.000008 0.000000 0.000000 -0.005919 0.613765 -0.005926 12 H -0.000166 0.000002 0.000002 -0.000190 -0.005926 0.609792 13 H -0.011349 0.000111 0.005377 0.000016 -0.000180 -0.005796 14 H -0.006063 0.002243 -0.000016 -0.006110 -0.000184 0.000017 15 H 0.379733 -0.026536 -0.027935 0.000003 0.000000 0.000003 16 H -0.018918 0.373006 -0.027185 0.000000 0.000000 0.000000 17 H -0.019715 0.383585 -0.030583 0.000001 0.000000 0.000000 13 14 15 16 17 1 C 0.000363 -0.041471 -0.000233 -0.000002 -0.000058 2 C 0.004862 0.004958 0.000021 0.000000 -0.000004 3 C -0.042720 0.000396 -0.000089 0.000004 -0.000040 4 C 0.370668 0.005871 -0.000614 -0.000057 0.001012 5 C -0.043806 -0.049094 -0.041747 -0.000309 0.003198 6 C 0.006165 0.370846 0.001043 0.000426 -0.000212 7 C -0.011349 -0.006063 0.379733 -0.018918 -0.019715 8 C 0.000111 0.002243 -0.026536 0.373006 0.383585 9 O 0.005377 -0.000016 -0.027935 -0.027185 -0.030583 10 H 0.000016 -0.006110 0.000003 0.000000 0.000001 11 H -0.000180 -0.000184 0.000000 0.000000 0.000000 12 H -0.005796 0.000017 0.000003 0.000000 0.000000 13 H 0.615576 -0.000162 0.000475 0.000007 -0.000013 14 H -0.000162 0.622783 0.001026 -0.000090 0.000154 15 H 0.000475 0.001026 0.579523 0.000094 0.001211 16 H 0.000007 -0.000090 0.000094 0.602565 -0.050115 17 H -0.000013 0.000154 0.001211 -0.050115 0.587990 Mulliken charges: 1 1 C -0.096049 2 C -0.095799 3 C -0.094366 4 C -0.122500 5 C 0.081313 6 C -0.121681 7 C 0.050180 8 C -0.002606 9 O -0.473058 10 H 0.100950 11 H 0.099004 12 H 0.101124 13 H 0.100406 14 H 0.094895 15 H 0.134023 16 H 0.120573 17 H 0.123589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004900 2 C 0.003206 3 C 0.006758 4 C -0.022094 5 C 0.081313 6 C -0.026785 7 C 0.184203 8 C 0.241557 9 O -0.473058 Electronic spatial extent (au): = 1236.6910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8046 Y= -2.0156 Z= 0.2789 Tot= 2.1882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2820 YY= -48.7861 ZZ= -52.9537 XY= 5.7579 XZ= -1.5913 YZ= 0.5043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0586 YY= 1.5545 ZZ= -2.6131 XY= 5.7579 XZ= -1.5913 YZ= 0.5043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3033 YYY= 1.4261 ZZZ= -0.1479 XYY= 4.0804 XXY= -15.6174 XXZ= -3.3942 XZZ= -11.9278 YZZ= -0.4216 YYZ= -0.1944 XYZ= -1.8501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1127.0110 YYYY= -319.0228 ZZZZ= -95.7544 XXXY= 40.7823 XXXZ= -10.6804 YYYX= -1.9874 YYYZ= -0.5636 ZZZX= 0.6523 ZZZY= 0.4882 XXYY= -245.1843 XXZZ= -216.7883 YYZZ= -78.1635 XXYZ= 2.2614 YYXZ= -1.5307 ZZXY= 0.5804 N-N= 4.032028685374D+02 E-N=-1.700559495114D+03 KE= 3.811395653536D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.003517839 0.002056634 0.000944039 2 6 -0.005328786 -0.000991389 -0.000024971 3 6 0.003585504 -0.001220295 -0.000311295 4 6 0.005971371 -0.003433632 -0.000940208 5 6 -0.007273469 -0.004215691 -0.000173486 6 6 0.004026512 0.003545679 0.001108619 7 6 -0.001535324 0.014136676 -0.023854444 8 6 -0.012421832 -0.003542023 0.021867256 9 8 -0.000381226 -0.002087445 0.003769504 10 1 0.001032616 -0.000020773 -0.000197249 11 1 0.000256090 0.000151196 -0.000063404 12 1 0.000713554 0.000341069 0.000076039 13 1 0.000167106 0.002006240 -0.000268599 14 1 0.000843343 -0.000640657 -0.000586424 15 1 0.003442130 -0.002667322 0.002573701 16 1 0.006888873 -0.001008300 0.000069183 17 1 -0.003504301 -0.002409967 -0.003988263 ------------------------------------------------------------------- Cartesian Forces: Max 0.023854444 RMS 0.005875874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020578655 RMS 0.003337968 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00693 0.01476 0.02037 0.02068 0.02078 Eigenvalues --- 0.02117 0.02154 0.02162 0.02179 0.02197 Eigenvalues --- 0.02402 0.03117 0.04208 0.14471 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16945 0.19449 0.22000 0.22000 Eigenvalues --- 0.23462 0.24996 0.29555 0.31804 0.34960 Eigenvalues --- 0.35049 0.35184 0.35186 0.35187 0.35197 Eigenvalues --- 0.35266 0.35646 0.35709 0.39606 0.41552 Eigenvalues --- 0.41733 0.45102 0.46047 0.46129 0.46850 RFO step: Lambda=-4.54728239D-03 EMin= 6.92852082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04871088 RMS(Int)= 0.00192723 Iteration 2 RMS(Cart)= 0.00200606 RMS(Int)= 0.00054044 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00054043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63028 0.00500 0.00000 0.01118 0.01114 2.64142 R2 2.64108 -0.00218 0.00000 -0.00471 -0.00471 2.63637 R3 2.05376 -0.00064 0.00000 -0.00180 -0.00180 2.05196 R4 2.63006 0.00472 0.00000 0.01060 0.01057 2.64063 R5 2.05355 -0.00027 0.00000 -0.00076 -0.00076 2.05280 R6 2.64050 -0.00162 0.00000 -0.00346 -0.00346 2.63704 R7 2.05373 -0.00061 0.00000 -0.00170 -0.00170 2.05203 R8 2.65451 -0.00433 0.00000 -0.01021 -0.01018 2.64433 R9 2.05739 -0.00150 0.00000 -0.00423 -0.00423 2.05317 R10 2.65567 -0.00398 0.00000 -0.00948 -0.00945 2.64622 R11 2.84503 -0.00721 0.00000 -0.02235 -0.02235 2.82268 R12 2.05596 -0.00032 0.00000 -0.00089 -0.00089 2.05507 R13 2.85531 -0.02058 0.00000 -0.06653 -0.06663 2.78868 R14 2.72185 -0.00211 0.00000 -0.00961 -0.00997 2.71188 R15 2.05246 0.00339 0.00000 0.00949 0.00949 2.06195 R16 2.70208 -0.00002 0.00000 0.00549 0.00594 2.70803 R17 2.04539 0.00515 0.00000 0.01425 0.01425 2.05964 R18 2.04638 0.00430 0.00000 0.01191 0.01191 2.05829 A1 2.09420 -0.00013 0.00000 0.00147 0.00142 2.09562 A2 2.09487 0.00090 0.00000 0.00435 0.00436 2.09923 A3 2.09412 -0.00077 0.00000 -0.00582 -0.00581 2.08830 A4 2.09020 -0.00086 0.00000 -0.00034 -0.00041 2.08980 A5 2.09708 0.00031 0.00000 -0.00054 -0.00051 2.09656 A6 2.09591 0.00055 0.00000 0.00088 0.00091 2.09682 A7 2.09394 -0.00017 0.00000 0.00140 0.00136 2.09530 A8 2.09697 0.00061 0.00000 0.00249 0.00251 2.09948 A9 2.09228 -0.00044 0.00000 -0.00389 -0.00387 2.08841 A10 2.11993 -0.00357 0.00000 -0.01655 -0.01652 2.10341 A11 2.08050 0.00309 0.00000 0.01621 0.01619 2.09669 A12 2.08274 0.00048 0.00000 0.00030 0.00028 2.08302 A13 2.04897 0.00822 0.00000 0.03040 0.03046 2.07943 A14 2.12144 -0.00428 0.00000 -0.01587 -0.01590 2.10554 A15 2.11265 -0.00395 0.00000 -0.01458 -0.01461 2.09804 A16 2.11911 -0.00350 0.00000 -0.01635 -0.01632 2.10279 A17 2.07655 0.00285 0.00000 0.01483 0.01481 2.09136 A18 2.08753 0.00066 0.00000 0.00152 0.00150 2.08903 A19 2.09109 0.00029 0.00000 0.02280 0.02198 2.11308 A20 2.05767 -0.00192 0.00000 -0.02383 -0.02474 2.03293 A21 2.02445 0.00091 0.00000 0.00294 0.00060 2.02504 A22 2.03946 -0.00035 0.00000 0.01941 0.01829 2.05775 A23 2.02181 -0.00263 0.00000 -0.04184 -0.04328 1.97853 A24 2.06311 0.00262 0.00000 0.03424 0.03265 2.09576 A25 2.07888 -0.00156 0.00000 0.00293 0.00127 2.08015 A26 2.05163 -0.00273 0.00000 -0.04497 -0.04567 2.00596 A27 2.04816 -0.00284 0.00000 -0.03068 -0.03117 2.01699 A28 2.00181 0.00117 0.00000 0.01571 0.01365 2.01546 D1 0.00076 0.00003 0.00000 0.00138 0.00144 0.00220 D2 -3.14099 0.00015 0.00000 0.00589 0.00591 -3.13509 D3 -3.14023 -0.00020 0.00000 -0.00753 -0.00748 3.13547 D4 0.00120 -0.00008 0.00000 -0.00302 -0.00302 -0.00182 D5 0.00267 -0.00021 0.00000 -0.00802 -0.00794 -0.00527 D6 -3.13894 -0.00024 0.00000 -0.00916 -0.00911 3.13514 D7 -3.13952 0.00002 0.00000 0.00089 0.00094 -3.13859 D8 0.00206 -0.00001 0.00000 -0.00025 -0.00024 0.00182 D9 -0.00050 0.00009 0.00000 0.00336 0.00336 0.00286 D10 -3.14118 0.00009 0.00000 0.00311 0.00308 -3.13810 D11 3.14126 -0.00003 0.00000 -0.00114 -0.00111 3.14015 D12 0.00058 -0.00003 0.00000 -0.00139 -0.00139 -0.00081 D13 -0.00322 -0.00004 0.00000 -0.00165 -0.00170 -0.00492 D14 -3.13925 0.00015 0.00000 0.00540 0.00539 -3.13386 D15 3.13747 -0.00003 0.00000 -0.00139 -0.00143 3.13604 D16 0.00144 0.00015 0.00000 0.00566 0.00567 0.00710 D17 0.00641 -0.00009 0.00000 -0.00452 -0.00453 0.00188 D18 3.13142 -0.00021 0.00000 -0.00807 -0.00810 3.12332 D19 -3.14075 -0.00027 0.00000 -0.01153 -0.01152 3.13092 D20 -0.01574 -0.00038 0.00000 -0.01508 -0.01509 -0.03083 D21 -0.00614 0.00022 0.00000 0.00934 0.00935 0.00321 D22 3.13547 0.00024 0.00000 0.01050 0.01052 -3.13719 D23 -3.13123 0.00034 0.00000 0.01289 0.01292 -3.11831 D24 0.01038 0.00036 0.00000 0.01404 0.01409 0.02446 D25 1.88611 0.00054 0.00000 -0.07850 -0.07890 1.80721 D26 0.71559 -0.00453 0.00000 -0.09848 -0.09769 0.61790 D27 -1.79391 0.00207 0.00000 0.01404 0.01354 -1.78036 D28 -1.27267 0.00054 0.00000 -0.08176 -0.08208 -1.35475 D29 -2.44319 -0.00453 0.00000 -0.10173 -0.10087 -2.54406 D30 1.33050 0.00206 0.00000 0.01079 0.01036 1.34086 D31 2.56937 0.00379 0.00000 0.10142 0.10176 2.67113 D32 -0.00114 -0.00075 0.00000 -0.00218 -0.00214 -0.00328 D33 -0.02932 0.00188 0.00000 0.01299 0.01288 -0.01644 D34 -2.59983 -0.00267 0.00000 -0.09060 -0.09102 -2.69086 Item Value Threshold Converged? Maximum Force 0.020579 0.000450 NO RMS Force 0.003338 0.000300 NO Maximum Displacement 0.162264 0.001800 NO RMS Displacement 0.048805 0.001200 NO Predicted change in Energy=-2.425020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881619 1.160510 0.150093 2 6 0 -1.439307 -0.110129 -0.017978 3 6 0 -0.603852 -1.214632 -0.204284 4 6 0 0.781590 -1.048349 -0.218770 5 6 0 1.346650 0.221106 -0.053568 6 6 0 0.503684 1.324260 0.129061 7 6 0 2.829694 0.398998 -0.045360 8 6 0 3.537743 0.945207 -1.219256 9 8 0 3.581458 -0.455444 -0.919542 10 1 0 -1.522753 2.025670 0.289818 11 1 0 -2.518028 -0.237758 -0.007799 12 1 0 -1.027543 -2.205335 -0.338977 13 1 0 1.432184 -1.905148 -0.370710 14 1 0 0.933132 2.315504 0.254202 15 1 0 3.290945 0.528521 0.934974 16 1 0 4.482986 1.472333 -1.090540 17 1 0 2.965546 1.218756 -2.104763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397780 0.000000 3 C 2.417445 1.397363 0.000000 4 C 2.789513 2.419289 1.395461 0.000000 5 C 2.426755 2.805805 2.426627 1.399321 0.000000 6 C 1.395105 2.419567 2.789933 2.414020 1.400319 7 C 3.793671 4.299340 3.797143 2.513884 1.493697 8 C 4.631656 5.227603 4.779946 3.545647 2.585351 9 O 4.865643 5.112743 4.313326 2.946503 2.490381 10 H 1.085853 2.159476 3.404126 3.875338 3.407027 11 H 2.158221 1.086293 2.157999 3.404269 3.892093 12 H 3.404321 2.159278 1.085886 2.150821 3.406739 13 H 3.875974 3.404698 2.156374 1.086491 2.151477 14 H 2.153641 3.403857 3.877420 3.400319 2.156901 15 H 4.292522 4.867369 4.416553 3.180331 2.202727 16 H 5.515015 6.223194 5.820752 4.562253 3.532348 17 H 4.459647 5.052063 4.719512 3.669659 2.797057 6 7 8 9 10 6 C 0.000000 7 C 2.509353 0.000000 8 C 3.341730 1.475706 0.000000 9 O 3.706698 1.435067 1.433026 0.000000 10 H 2.150410 4.658561 5.390114 5.802710 0.000000 11 H 3.404317 5.385629 6.288036 6.171094 2.490432 12 H 3.875791 4.663372 5.616284 4.964077 4.306044 13 H 3.397199 2.714402 3.643890 2.649950 4.961781 14 H 1.087497 2.712873 3.291321 4.008673 2.473184 15 H 3.008575 1.091139 2.207995 2.119390 5.082260 16 H 4.164637 2.231104 1.089915 2.135022 6.187121 17 H 3.325938 2.220720 1.089202 2.141738 5.150724 11 12 13 14 15 11 H 0.000000 12 H 2.490499 0.000000 13 H 4.303030 2.478179 0.000000 14 H 4.300964 4.963274 4.295750 0.000000 15 H 5.934659 5.267472 3.329046 3.035794 0.000000 16 H 7.287726 6.667535 4.607921 3.888539 2.532676 17 H 6.048824 5.548618 3.888047 3.301255 3.134056 16 17 16 H 0.000000 17 H 1.842709 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989060 -1.163586 -0.055821 2 6 0 2.601034 0.085629 -0.192709 3 6 0 1.831189 1.248259 -0.101859 4 6 0 0.457592 1.160671 0.128070 5 6 0 -0.162041 -0.086633 0.263670 6 6 0 0.614602 -1.247907 0.167953 7 6 0 -1.628096 -0.183048 0.532966 8 6 0 -2.576441 -0.549409 -0.536673 9 8 0 -2.459501 0.807110 -0.089746 10 1 0 2.577933 -2.072829 -0.130542 11 1 0 3.670194 0.152128 -0.373001 12 1 0 2.296761 2.223290 -0.210052 13 1 0 -0.143402 2.063561 0.191776 14 1 0 0.141612 -2.222048 0.267849 15 1 0 -1.912253 -0.400444 1.563780 16 1 0 -3.519595 -1.035546 -0.287583 17 1 0 -2.196635 -0.748835 -1.537842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2502088 1.1345435 0.9429816 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0592391500 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0485630155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.989060 -1.163586 -0.055821 2 C 2 1.9255 1.100 2.601034 0.085629 -0.192709 3 C 3 1.9255 1.100 1.831189 1.248259 -0.101859 4 C 4 1.9255 1.100 0.457592 1.160671 0.128070 5 C 5 1.9255 1.100 -0.162041 -0.086633 0.263670 6 C 6 1.9255 1.100 0.614602 -1.247907 0.167953 7 C 7 1.9255 1.100 -1.628096 -0.183048 0.532966 8 C 8 1.9255 1.100 -2.576441 -0.549409 -0.536673 9 O 9 1.7500 1.100 -2.459501 0.807110 -0.089746 10 H 10 1.4430 1.100 2.577933 -2.072829 -0.130542 11 H 11 1.4430 1.100 3.670194 0.152128 -0.373001 12 H 12 1.4430 1.100 2.296761 2.223290 -0.210052 13 H 13 1.4430 1.100 -0.143402 2.063561 0.191776 14 H 14 1.4430 1.100 0.141612 -2.222048 0.267849 15 H 15 1.4430 1.100 -1.912253 -0.400444 1.563780 16 H 16 1.4430 1.100 -3.519595 -1.035546 -0.287583 17 H 17 1.4430 1.100 -2.196635 -0.748835 -1.537842 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.69D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011200 -0.000172 -0.003571 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124126188. 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. Inv3: Mode=1 IEnd= 6447468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1461 1354. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1413 1278. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -384.869561599 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000209512 -0.000469690 -0.000267416 2 6 -0.000229615 -0.000199058 -0.000038913 3 6 -0.000312693 0.001061532 0.000227629 4 6 0.001449444 -0.001315735 -0.000786832 5 6 -0.003237642 -0.000020424 0.000568111 6 6 0.000499911 0.000921307 0.001250879 7 6 0.001622434 0.000379423 -0.002969622 8 6 0.001537495 0.001127926 0.001252884 9 8 0.000429660 -0.004223518 -0.000192152 10 1 -0.000381049 -0.000100099 -0.000036190 11 1 0.000176106 0.000057482 0.000073260 12 1 -0.000381333 0.000028380 0.000053254 13 1 0.000213999 0.000955381 -0.000109568 14 1 0.000180538 -0.000438654 -0.000115125 15 1 0.000030897 0.001524414 0.000576737 16 1 -0.000688790 0.000842870 0.000408815 17 1 -0.000699848 -0.000131537 0.000104249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004223518 RMS 0.001089776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430977 RMS 0.000668566 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-03 DEPred=-2.43D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8940D-01 Trust test= 9.82D-01 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.01490 0.02035 0.02069 0.02078 Eigenvalues --- 0.02118 0.02155 0.02162 0.02178 0.02197 Eigenvalues --- 0.02438 0.03281 0.04580 0.14670 0.15571 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16060 0.16570 0.19281 0.21929 0.22007 Eigenvalues --- 0.22887 0.24992 0.27760 0.32517 0.34781 Eigenvalues --- 0.34973 0.35055 0.35186 0.35187 0.35200 Eigenvalues --- 0.35209 0.35624 0.35758 0.40128 0.41624 Eigenvalues --- 0.41934 0.45090 0.46093 0.46361 0.46850 RFO step: Lambda=-5.35570544D-04 EMin= 6.51976072D-03 Quartic linear search produced a step of 0.02628. Iteration 1 RMS(Cart)= 0.04518641 RMS(Int)= 0.00119756 Iteration 2 RMS(Cart)= 0.00126970 RMS(Int)= 0.00002716 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 -0.00031 0.00029 0.00013 0.00042 2.64184 R2 2.63637 0.00057 -0.00012 0.00092 0.00080 2.63716 R3 2.05196 0.00014 -0.00005 0.00027 0.00023 2.05219 R4 2.64063 -0.00030 0.00028 0.00009 0.00037 2.64100 R5 2.05280 -0.00018 -0.00002 -0.00058 -0.00060 2.05219 R6 2.63704 0.00072 -0.00009 0.00131 0.00122 2.63826 R7 2.05203 0.00012 -0.00004 0.00021 0.00016 2.05219 R8 2.64433 -0.00053 -0.00027 -0.00194 -0.00220 2.64213 R9 2.05317 -0.00061 -0.00011 -0.00210 -0.00221 2.05096 R10 2.64622 0.00021 -0.00025 -0.00017 -0.00042 2.64580 R11 2.82268 0.00215 -0.00059 0.00524 0.00465 2.82733 R12 2.05507 -0.00034 -0.00002 -0.00106 -0.00108 2.05399 R13 2.78868 -0.00191 -0.00175 -0.01356 -0.01531 2.77337 R14 2.71188 0.00173 -0.00026 0.00340 0.00314 2.71502 R15 2.06195 0.00071 0.00025 0.00278 0.00302 2.06498 R16 2.70803 0.00243 0.00016 0.00861 0.00877 2.71679 R17 2.05964 -0.00014 0.00037 0.00067 0.00104 2.06068 R18 2.05829 0.00025 0.00031 0.00161 0.00192 2.06022 A1 2.09562 -0.00001 0.00004 0.00009 0.00012 2.09574 A2 2.09923 -0.00037 0.00011 -0.00205 -0.00193 2.09729 A3 2.08830 0.00038 -0.00015 0.00198 0.00183 2.09013 A4 2.08980 0.00006 -0.00001 0.00009 0.00007 2.08987 A5 2.09656 -0.00008 -0.00001 -0.00042 -0.00043 2.09613 A6 2.09682 0.00002 0.00002 0.00033 0.00036 2.09717 A7 2.09530 0.00038 0.00004 0.00178 0.00182 2.09712 A8 2.09948 -0.00057 0.00007 -0.00306 -0.00300 2.09648 A9 2.08841 0.00019 -0.00010 0.00128 0.00118 2.08959 A10 2.10341 -0.00072 -0.00043 -0.00442 -0.00485 2.09856 A11 2.09669 0.00111 0.00043 0.00758 0.00800 2.10469 A12 2.08302 -0.00039 0.00001 -0.00319 -0.00319 2.07983 A13 2.07943 0.00071 0.00080 0.00543 0.00623 2.08566 A14 2.10554 -0.00086 -0.00042 -0.00487 -0.00529 2.10025 A15 2.09804 0.00015 -0.00038 -0.00065 -0.00104 2.09699 A16 2.10279 -0.00042 -0.00043 -0.00294 -0.00337 2.09942 A17 2.09136 0.00057 0.00039 0.00424 0.00462 2.09599 A18 2.08903 -0.00015 0.00004 -0.00130 -0.00126 2.08777 A19 2.11308 0.00103 0.00058 0.00450 0.00502 2.11810 A20 2.03293 -0.00029 -0.00065 0.00545 0.00476 2.03769 A21 2.02504 -0.00049 0.00002 -0.00401 -0.00409 2.02095 A22 2.05775 -0.00087 0.00048 -0.00771 -0.00729 2.05046 A23 1.97853 0.00032 -0.00114 0.00406 0.00290 1.98143 A24 2.09576 -0.00048 0.00086 -0.00538 -0.00462 2.09114 A25 2.08015 -0.00060 0.00003 -0.00685 -0.00692 2.07323 A26 2.00596 0.00083 -0.00120 0.01155 0.01033 2.01629 A27 2.01699 -0.00078 -0.00082 -0.00185 -0.00266 2.01432 A28 2.01546 0.00054 0.00036 0.00334 0.00358 2.01904 D1 0.00220 -0.00008 0.00004 -0.00345 -0.00342 -0.00121 D2 -3.13509 -0.00008 0.00016 -0.00335 -0.00320 -3.13829 D3 3.13547 -0.00001 -0.00020 -0.00101 -0.00121 3.13426 D4 -0.00182 -0.00001 -0.00008 -0.00091 -0.00100 -0.00282 D5 -0.00527 0.00011 -0.00021 0.00464 0.00443 -0.00084 D6 3.13514 0.00004 -0.00024 0.00150 0.00126 3.13640 D7 -3.13859 0.00004 0.00002 0.00223 0.00225 -3.13633 D8 0.00182 -0.00002 -0.00001 -0.00091 -0.00092 0.00091 D9 0.00286 0.00000 0.00009 -0.00002 0.00007 0.00293 D10 -3.13810 0.00003 0.00008 0.00117 0.00125 -3.13685 D11 3.14015 0.00000 -0.00003 -0.00011 -0.00015 3.14000 D12 -0.00081 0.00003 -0.00004 0.00107 0.00103 0.00022 D13 -0.00492 0.00006 -0.00004 0.00237 0.00232 -0.00260 D14 -3.13386 0.00012 0.00014 0.00555 0.00570 -3.12816 D15 3.13604 0.00003 -0.00004 0.00119 0.00114 3.13718 D16 0.00710 0.00009 0.00015 0.00437 0.00452 0.01162 D17 0.00188 -0.00003 -0.00012 -0.00122 -0.00133 0.00055 D18 3.12332 -0.00011 -0.00021 -0.00637 -0.00658 3.11674 D19 3.13092 -0.00008 -0.00030 -0.00429 -0.00458 3.12633 D20 -0.03083 -0.00015 -0.00040 -0.00944 -0.00983 -0.04066 D21 0.00321 -0.00005 0.00025 -0.00229 -0.00204 0.00117 D22 -3.13719 0.00001 0.00028 0.00084 0.00111 -3.13609 D23 -3.11831 0.00003 0.00034 0.00289 0.00325 -3.11507 D24 0.02446 0.00010 0.00037 0.00602 0.00640 0.03086 D25 1.80721 0.00024 -0.00207 -0.07564 -0.07772 1.72949 D26 0.61790 -0.00124 -0.00257 -0.08645 -0.08902 0.52887 D27 -1.78036 -0.00079 0.00036 -0.09510 -0.09476 -1.87513 D28 -1.35475 0.00018 -0.00216 -0.08078 -0.08292 -1.43767 D29 -2.54406 -0.00131 -0.00265 -0.09159 -0.09422 -2.63829 D30 1.34086 -0.00085 0.00027 -0.10024 -0.09996 1.24090 D31 2.67113 -0.00123 0.00267 -0.02576 -0.02306 2.64807 D32 -0.00328 -0.00006 -0.00006 -0.00539 -0.00545 -0.00874 D33 -0.01644 -0.00029 0.00034 -0.00694 -0.00660 -0.02304 D34 -2.69086 0.00088 -0.00239 0.01344 0.01101 -2.67985 Item Value Threshold Converged? Maximum Force 0.002431 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.196257 0.001800 NO RMS Displacement 0.045250 0.001200 NO Predicted change in Energy=-2.852873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889752 1.159582 0.175366 2 6 0 -1.439197 -0.111699 -0.015342 3 6 0 -0.596735 -1.206272 -0.228265 4 6 0 0.788330 -1.032050 -0.247053 5 6 0 1.340883 0.238035 -0.056234 6 6 0 0.494742 1.333452 0.154442 7 6 0 2.825620 0.422150 -0.044262 8 6 0 3.545526 0.899971 -1.230554 9 8 0 3.596284 -0.485124 -0.848697 10 1 0 -1.538172 2.016050 0.334586 11 1 0 -2.516640 -0.246912 -0.002191 12 1 0 -1.017096 -2.195793 -0.381496 13 1 0 1.448665 -1.874968 -0.424154 14 1 0 0.921997 2.322533 0.297874 15 1 0 3.271598 0.625874 0.932303 16 1 0 4.477131 1.454339 -1.112636 17 1 0 2.979324 1.114901 -2.137087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398004 0.000000 3 C 2.417859 1.397558 0.000000 4 C 2.792427 2.421283 1.396106 0.000000 5 C 2.424586 2.802290 2.422804 1.398156 0.000000 6 C 1.395526 2.420208 2.790696 2.417227 1.400098 7 C 3.794211 4.298197 3.794487 2.511249 1.496158 8 C 4.660011 5.229501 4.753858 3.507436 2.584113 9 O 4.886541 5.117616 4.299581 2.923305 2.497558 10 H 1.085973 2.158602 3.403890 3.878380 3.406322 11 H 2.157896 1.085974 2.158128 3.405764 3.888261 12 H 3.403653 2.157704 1.085972 2.152194 3.404318 13 H 3.877643 3.408224 2.160831 1.085320 2.147502 14 H 2.156363 3.405705 3.877607 3.401182 2.155456 15 H 4.263172 4.861444 4.434826 3.210329 2.203472 16 H 5.527139 6.217673 5.796988 4.531954 3.525824 17 H 4.507681 5.052690 4.671149 3.603065 2.789862 6 7 8 9 10 6 C 0.000000 7 C 2.510567 0.000000 8 C 3.378372 1.467606 0.000000 9 O 3.732702 1.436727 1.437664 0.000000 10 H 2.152007 4.661194 5.435005 5.832553 0.000000 11 H 3.404483 5.384158 6.290793 6.175853 2.488336 12 H 3.876655 4.661955 5.578725 4.942463 4.303943 13 H 3.396866 2.705009 3.570349 2.593101 4.963558 14 H 1.086923 2.711511 3.353010 4.043436 2.479458 15 H 2.969287 1.092739 2.197298 2.124077 5.042197 16 H 4.180851 2.221334 1.090466 2.146408 6.212394 17 H 3.387036 2.209852 1.090221 2.144916 5.227715 11 12 13 14 15 11 H 0.000000 12 H 2.488101 0.000000 13 H 4.307234 2.486911 0.000000 14 H 4.303059 4.963557 4.291587 0.000000 15 H 5.927794 5.299130 3.378946 2.966779 0.000000 16 H 7.282869 6.636607 4.553009 3.922024 2.514247 17 H 6.051275 5.478518 3.770460 3.408812 3.121815 16 17 16 H 0.000000 17 H 1.846116 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012692 -1.146537 -0.055429 2 6 0 2.601294 0.115078 -0.183062 3 6 0 1.807785 1.262270 -0.096688 4 6 0 0.433164 1.149561 0.119705 5 6 0 -0.158391 -0.110756 0.248172 6 6 0 0.638273 -1.258631 0.158820 7 6 0 -1.626038 -0.233316 0.511766 8 6 0 -2.575514 -0.515580 -0.571142 9 8 0 -2.466719 0.805782 -0.015222 10 1 0 2.621688 -2.042731 -0.128215 11 1 0 3.670331 0.202641 -0.352861 12 1 0 2.257904 2.245220 -0.199346 13 1 0 -0.191603 2.035261 0.175567 14 1 0 0.179668 -2.239530 0.253262 15 1 0 -1.903191 -0.549093 1.520503 16 1 0 -3.505417 -1.041869 -0.353391 17 1 0 -2.195220 -0.628692 -1.586604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2608228 1.1333688 0.9422842 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0564439905 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0457318182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.012692 -1.146537 -0.055429 2 C 2 1.9255 1.100 2.601294 0.115078 -0.183062 3 C 3 1.9255 1.100 1.807785 1.262270 -0.096688 4 C 4 1.9255 1.100 0.433164 1.149561 0.119705 5 C 5 1.9255 1.100 -0.158391 -0.110756 0.248172 6 C 6 1.9255 1.100 0.638273 -1.258631 0.158820 7 C 7 1.9255 1.100 -1.626038 -0.233316 0.511766 8 C 8 1.9255 1.100 -2.575514 -0.515580 -0.571142 9 O 9 1.7500 1.100 -2.466719 0.805782 -0.015222 10 H 10 1.4430 1.100 2.621688 -2.042731 -0.128215 11 H 11 1.4430 1.100 3.670331 0.202641 -0.352861 12 H 12 1.4430 1.100 2.257904 2.245220 -0.199346 13 H 13 1.4430 1.100 -0.191603 2.035261 0.175567 14 H 14 1.4430 1.100 0.179668 -2.239530 0.253262 15 H 15 1.4430 1.100 -1.903191 -0.549093 1.520503 16 H 16 1.4430 1.100 -3.505417 -1.041869 -0.353391 17 H 17 1.4430 1.100 -2.195220 -0.628692 -1.586604 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.70D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011440 -0.000134 -0.003727 Ang= -1.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124101524. 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. Inv3: Mode=1 IEnd= 6377292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1390 15. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1282 109. Error on total polarization charges = 0.00624 SCF Done: E(RB3LYP) = -384.869993684 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000088850 -0.000118483 -0.000131587 2 6 0.000560630 -0.000286581 -0.000110681 3 6 -0.000538852 0.000531294 -0.000028755 4 6 -0.000474885 -0.000197333 -0.000957313 5 6 -0.000025602 -0.000404796 0.000871037 6 6 -0.000179115 0.000018710 0.000869110 7 6 -0.000809910 -0.000975827 0.001621985 8 6 0.001843992 0.001715512 -0.002705500 9 8 0.000301361 -0.000351214 0.000556098 10 1 -0.000167145 -0.000025589 -0.000001979 11 1 0.000003393 -0.000022704 0.000050257 12 1 -0.000212286 -0.000061731 0.000056380 13 1 0.000144381 0.000176798 0.000081101 14 1 -0.000051751 0.000044917 0.000127252 15 1 -0.000537831 0.000659517 -0.000149798 16 1 -0.000432371 -0.000370180 -0.000374435 17 1 0.000487141 -0.000332310 0.000226830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705500 RMS 0.000687594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425535 RMS 0.000505439 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.32D-04 DEPred=-2.85D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7527D-01 Trust test= 1.51D+00 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00137 0.01505 0.02052 0.02069 0.02090 Eigenvalues --- 0.02120 0.02156 0.02162 0.02179 0.02197 Eigenvalues --- 0.02463 0.03260 0.05060 0.14531 0.15833 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16310 0.16632 0.20192 0.22002 0.22055 Eigenvalues --- 0.23404 0.25238 0.32202 0.34158 0.34911 Eigenvalues --- 0.35043 0.35155 0.35185 0.35188 0.35202 Eigenvalues --- 0.35555 0.35708 0.39006 0.41484 0.41694 Eigenvalues --- 0.45016 0.45961 0.46213 0.46661 0.53591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.73923660D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40943 -1.40943 Iteration 1 RMS(Cart)= 0.10428401 RMS(Int)= 0.07645388 Iteration 2 RMS(Cart)= 0.10528944 RMS(Int)= 0.02231221 Iteration 3 RMS(Cart)= 0.04155922 RMS(Int)= 0.00098287 Iteration 4 RMS(Cart)= 0.00109270 RMS(Int)= 0.00010133 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00010132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64184 -0.00024 0.00060 0.00163 0.00221 2.64405 R2 2.63716 -0.00004 0.00112 -0.00029 0.00083 2.63799 R3 2.05219 0.00008 0.00032 0.00042 0.00074 2.05293 R4 2.64100 -0.00069 0.00052 -0.00082 -0.00032 2.64068 R5 2.05219 0.00000 -0.00085 -0.00092 -0.00177 2.05043 R6 2.63826 0.00030 0.00172 0.00228 0.00401 2.64226 R7 2.05219 0.00013 0.00023 0.00069 0.00092 2.05311 R8 2.64213 0.00043 -0.00310 -0.00254 -0.00562 2.63651 R9 2.05096 -0.00006 -0.00312 -0.00412 -0.00724 2.04372 R10 2.64580 0.00036 -0.00059 -0.00055 -0.00112 2.64468 R11 2.82733 0.00088 0.00655 0.00728 0.01384 2.84117 R12 2.05399 0.00004 -0.00153 -0.00129 -0.00282 2.05117 R13 2.77337 0.00343 -0.02157 -0.00728 -0.02871 2.74467 R14 2.71502 0.00000 0.00442 0.00081 0.00538 2.72040 R15 2.06498 -0.00023 0.00426 0.00433 0.00860 2.07357 R16 2.71679 0.00022 0.01235 0.01368 0.02574 2.74253 R17 2.06068 -0.00060 0.00147 0.00053 0.00200 2.06268 R18 2.06022 -0.00051 0.00271 0.00171 0.00443 2.06464 A1 2.09574 0.00008 0.00017 0.00077 0.00089 2.09663 A2 2.09729 -0.00019 -0.00273 -0.00376 -0.00648 2.09082 A3 2.09013 0.00011 0.00258 0.00301 0.00560 2.09573 A4 2.08987 0.00021 0.00010 0.00131 0.00136 2.09123 A5 2.09613 -0.00009 -0.00061 -0.00115 -0.00174 2.09439 A6 2.09717 -0.00011 0.00050 -0.00014 0.00038 2.09756 A7 2.09712 -0.00001 0.00256 0.00208 0.00462 2.10174 A8 2.09648 -0.00018 -0.00422 -0.00566 -0.00987 2.08661 A9 2.08959 0.00019 0.00166 0.00358 0.00525 2.09484 A10 2.09856 0.00004 -0.00684 -0.00885 -0.01568 2.08288 A11 2.10469 0.00021 0.01127 0.01648 0.02772 2.13241 A12 2.07983 -0.00025 -0.00449 -0.00770 -0.01222 2.06761 A13 2.08566 -0.00034 0.00878 0.01207 0.02087 2.10653 A14 2.10025 0.00066 -0.00746 -0.00417 -0.01165 2.08860 A15 2.09699 -0.00032 -0.00147 -0.00786 -0.00936 2.08764 A16 2.09942 0.00002 -0.00475 -0.00737 -0.01212 2.08730 A17 2.09599 -0.00008 0.00651 0.00769 0.01419 2.11018 A18 2.08777 0.00007 -0.00177 -0.00033 -0.00212 2.08565 A19 2.11810 0.00065 0.00707 0.01520 0.02205 2.14014 A20 2.03769 0.00079 0.00671 0.01147 0.01783 2.05552 A21 2.02095 -0.00073 -0.00576 -0.01436 -0.02015 2.00081 A22 2.05046 0.00010 -0.01027 -0.00284 -0.01327 2.03719 A23 1.98143 0.00006 0.00409 -0.00524 -0.00100 1.98043 A24 2.09114 0.00040 -0.00652 0.00986 0.00329 2.09443 A25 2.07323 0.00014 -0.00976 -0.00088 -0.01077 2.06246 A26 2.01629 0.00005 0.01456 -0.00197 0.01249 2.02878 A27 2.01432 0.00023 -0.00375 -0.01953 -0.02316 1.99116 A28 2.01904 -0.00025 0.00505 0.00441 0.00937 2.02840 D1 -0.00121 -0.00001 -0.00482 -0.00525 -0.01013 -0.01135 D2 -3.13829 -0.00005 -0.00451 -0.00780 -0.01234 3.13256 D3 3.13426 0.00002 -0.00171 -0.00097 -0.00276 3.13150 D4 -0.00282 -0.00002 -0.00141 -0.00351 -0.00496 -0.00778 D5 -0.00084 0.00003 0.00625 0.00652 0.01274 0.01190 D6 3.13640 0.00004 0.00178 0.00420 0.00597 -3.14082 D7 -3.13633 0.00000 0.00318 0.00227 0.00538 -3.13095 D8 0.00091 0.00001 -0.00129 -0.00004 -0.00139 -0.00048 D9 0.00293 0.00000 0.00010 0.00093 0.00100 0.00393 D10 -3.13685 -0.00004 0.00176 -0.00179 0.00000 -3.13685 D11 3.14000 0.00004 -0.00021 0.00347 0.00320 -3.13998 D12 0.00022 0.00000 0.00146 0.00075 0.00220 0.00242 D13 -0.00260 -0.00001 0.00327 0.00218 0.00544 0.00284 D14 -3.12816 -0.00001 0.00803 0.00728 0.01545 -3.11272 D15 3.13718 0.00003 0.00161 0.00488 0.00643 -3.13957 D16 0.01162 0.00003 0.00637 0.00998 0.01644 0.02806 D17 0.00055 0.00002 -0.00188 -0.00095 -0.00281 -0.00226 D18 3.11674 0.00007 -0.00928 0.00076 -0.00857 3.10817 D19 3.12633 0.00003 -0.00646 -0.00576 -0.01207 3.11427 D20 -0.04066 0.00008 -0.01386 -0.00405 -0.01783 -0.05849 D21 0.00117 -0.00003 -0.00288 -0.00340 -0.00627 -0.00510 D22 -3.13609 -0.00005 0.00156 -0.00111 0.00037 -3.13572 D23 -3.11507 -0.00010 0.00458 -0.00516 -0.00047 -3.11554 D24 0.03086 -0.00011 0.00902 -0.00287 0.00616 0.03702 D25 1.72949 -0.00081 -0.10954 -0.34204 -0.45140 1.27809 D26 0.52887 -0.00059 -0.12547 -0.36056 -0.48635 0.04252 D27 -1.87513 -0.00075 -0.13356 -0.34788 -0.48139 -2.35652 D28 -1.43767 -0.00076 -0.11687 -0.34003 -0.45666 -1.89433 D29 -2.63829 -0.00054 -0.13280 -0.35854 -0.49161 -3.12990 D30 1.24090 -0.00070 -0.14089 -0.34587 -0.48665 0.75425 D31 2.64807 0.00009 -0.03250 -0.00341 -0.03598 2.61208 D32 -0.00874 -0.00049 -0.00769 -0.03497 -0.04278 -0.05151 D33 -0.02304 0.00024 -0.00930 0.00532 -0.00395 -0.02699 D34 -2.67985 -0.00034 0.01552 -0.02624 -0.01074 -2.69058 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 1.123464 0.001800 NO RMS Displacement 0.247654 0.001200 NO Predicted change in Energy=-9.658790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931493 1.139085 0.316693 2 6 0 -1.438034 -0.124016 -0.008380 3 6 0 -0.562544 -1.152872 -0.365685 4 6 0 0.817419 -0.929673 -0.395987 5 6 0 1.313529 0.330918 -0.062340 6 6 0 0.445445 1.367981 0.297583 7 6 0 2.798297 0.567093 -0.050525 8 6 0 3.584577 0.669207 -1.267425 9 8 0 3.653963 -0.522411 -0.441921 10 1 0 -1.613077 1.941262 0.585283 11 1 0 -2.508125 -0.301935 0.015295 12 1 0 -0.960835 -2.130760 -0.621591 13 1 0 1.518637 -1.697407 -0.693470 14 1 0 0.852087 2.342654 0.548221 15 1 0 3.166593 1.120065 0.822757 16 1 0 4.479006 1.294488 -1.288463 17 1 0 3.077064 0.520389 -2.223446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399171 0.000000 3 C 2.419676 1.397388 0.000000 4 C 2.801137 2.426188 1.398225 0.000000 5 C 2.415973 2.789440 2.411078 1.395183 0.000000 6 C 1.395964 2.422222 2.794756 2.428707 1.399505 7 C 3.791221 4.292540 3.788516 2.506697 1.503480 8 C 4.808857 5.238417 4.618627 3.312549 2.593131 9 O 4.935836 5.125925 4.264062 2.866000 2.519898 10 H 1.086363 2.156026 3.403178 3.887476 3.402594 11 H 2.157115 1.085039 2.157435 3.409172 3.874476 12 H 3.401930 2.151922 1.086458 2.157706 3.397846 13 H 3.881914 3.418598 2.176069 1.081489 2.134126 14 H 2.164103 3.411586 3.880090 3.406002 2.152392 15 H 4.129258 4.841602 4.526046 3.347443 2.199999 16 H 5.645722 6.217887 5.679640 4.376142 3.528751 17 H 4.785774 5.070295 4.415634 3.247812 2.795771 6 7 8 9 10 6 C 0.000000 7 C 2.509684 0.000000 8 C 3.576547 1.452415 0.000000 9 O 3.796714 1.439575 1.451284 0.000000 10 H 2.156139 4.663991 5.662708 5.904790 0.000000 11 H 3.404685 5.377513 6.301548 6.182959 2.481517 12 H 3.881197 4.662146 5.377517 4.890341 4.296897 13 H 3.395663 2.679340 3.193492 2.450206 4.968174 14 H 1.085433 2.701637 3.682865 4.127891 2.497904 15 H 2.782430 1.097288 2.178725 2.129476 4.855513 16 H 4.334808 2.210515 1.091522 2.167591 6.406459 17 H 3.741580 2.191228 1.092563 2.143380 5.648475 11 12 13 14 15 11 H 0.000000 12 H 2.478776 0.000000 13 H 4.320243 2.518084 0.000000 14 H 4.309163 4.966546 4.278805 0.000000 15 H 5.905632 5.448822 3.599006 2.631925 0.000000 16 H 7.284802 6.462887 4.250792 4.198404 2.492007 17 H 6.073098 5.089122 3.112578 3.994159 3.105958 16 17 16 H 0.000000 17 H 1.854417 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110952 -1.066935 -0.046732 2 6 0 2.596675 0.242902 -0.124705 3 6 0 1.706607 1.318628 -0.067365 4 6 0 0.333497 1.094749 0.072207 5 6 0 -0.140487 -0.214691 0.157297 6 6 0 0.742446 -1.299100 0.101615 7 6 0 -1.610656 -0.462860 0.350869 8 6 0 -2.584204 -0.265451 -0.708726 9 8 0 -2.484796 0.680341 0.387549 10 1 0 2.802317 -1.903161 -0.100814 11 1 0 3.661626 0.421150 -0.231561 12 1 0 2.088023 2.333830 -0.132772 13 1 0 -0.382897 1.904657 0.093312 14 1 0 0.352045 -2.309962 0.164149 15 1 0 -1.850938 -1.221161 1.106702 16 1 0 -3.488853 -0.875447 -0.739324 17 1 0 -2.231941 0.123921 -1.666846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3148278 1.1236664 0.9423876 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.0508867459 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0400617449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.110952 -1.066935 -0.046732 2 C 2 1.9255 1.100 2.596675 0.242902 -0.124705 3 C 3 1.9255 1.100 1.706607 1.318628 -0.067365 4 C 4 1.9255 1.100 0.333497 1.094749 0.072207 5 C 5 1.9255 1.100 -0.140487 -0.214691 0.157297 6 C 6 1.9255 1.100 0.742446 -1.299100 0.101615 7 C 7 1.9255 1.100 -1.610656 -0.462860 0.350869 8 C 8 1.9255 1.100 -2.584204 -0.265451 -0.708726 9 O 9 1.7500 1.100 -2.484796 0.680341 0.387549 10 H 10 1.4430 1.100 2.802317 -1.903161 -0.100814 11 H 11 1.4430 1.100 3.661626 0.421150 -0.231561 12 H 12 1.4430 1.100 2.088023 2.333830 -0.132772 13 H 13 1.4430 1.100 -0.382897 1.904657 0.093312 14 H 14 1.4430 1.100 0.352045 -2.309962 0.164149 15 H 15 1.4430 1.100 -1.850938 -1.221161 1.106702 16 H 16 1.4430 1.100 -3.488853 -0.875447 -0.739324 17 H 17 1.4430 1.100 -2.231941 0.123921 -1.666846 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.75D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997875 -0.063312 -0.001034 -0.015357 Ang= -7.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124046572. 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. Inv3: Mode=1 IEnd= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1427. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1427 23. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1427. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1437 1415. Error on total polarization charges = 0.00627 SCF Done: E(RB3LYP) = -384.871272947 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000235108 0.000614402 -0.000051528 2 6 0.002364802 0.000677823 -0.000015774 3 6 -0.000173926 -0.001512724 -0.001006774 4 6 -0.007081032 0.003506568 -0.001439000 5 6 0.010677948 0.000120934 0.001973731 6 6 -0.002173376 -0.003238660 -0.000943551 7 6 -0.007380157 0.001291059 0.014759043 8 6 0.004707231 -0.004865062 -0.011705656 9 8 -0.000837698 0.007861907 -0.002128517 10 1 0.000435224 0.000155686 0.000224953 11 1 -0.000504182 -0.000219098 -0.000026347 12 1 0.000537138 -0.000206915 -0.000070196 13 1 0.000213731 -0.003021853 0.000898126 14 1 -0.000590157 0.000962035 0.001089204 15 1 -0.001777257 -0.001288120 -0.002304027 16 1 -0.000417166 -0.002116065 -0.000345730 17 1 0.002233984 0.001278082 0.001092044 ------------------------------------------------------------------- Cartesian Forces: Max 0.014759043 RMS 0.003881265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014402452 RMS 0.002253652 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.28D-03 DEPred=-9.66D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 1.1357D+00 3.5123D+00 Trust test= 1.32D+00 RLast= 1.17D+00 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.01538 0.02059 0.02072 0.02116 Eigenvalues --- 0.02150 0.02161 0.02172 0.02196 0.02204 Eigenvalues --- 0.02527 0.03342 0.05080 0.14476 0.15976 Eigenvalues --- 0.15998 0.16000 0.16000 0.16012 0.16088 Eigenvalues --- 0.16224 0.16569 0.20454 0.22005 0.22080 Eigenvalues --- 0.23923 0.25327 0.32364 0.34235 0.34962 Eigenvalues --- 0.35041 0.35152 0.35186 0.35193 0.35202 Eigenvalues --- 0.35596 0.35733 0.38947 0.41583 0.41713 Eigenvalues --- 0.44998 0.45983 0.46202 0.46867 0.68914 RFO step: Lambda=-1.01742245D-03 EMin= 7.67941975D-04 Quartic linear search produced a step of 0.09986. Iteration 1 RMS(Cart)= 0.09321175 RMS(Int)= 0.00501234 Iteration 2 RMS(Cart)= 0.00570574 RMS(Int)= 0.00002689 Iteration 3 RMS(Cart)= 0.00001710 RMS(Int)= 0.00002398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64405 -0.00073 0.00022 -0.00068 -0.00048 2.64358 R2 2.63799 -0.00091 0.00008 -0.00038 -0.00030 2.63769 R3 2.05293 -0.00010 0.00007 -0.00002 0.00005 2.05298 R4 2.64068 -0.00098 -0.00003 -0.00056 -0.00060 2.64008 R5 2.05043 0.00053 -0.00018 0.00041 0.00023 2.05066 R6 2.64226 -0.00143 0.00040 -0.00114 -0.00074 2.64152 R7 2.05311 0.00001 0.00009 0.00006 0.00015 2.05326 R8 2.63651 0.00348 -0.00056 0.00303 0.00248 2.63900 R9 2.04372 0.00204 -0.00072 0.00187 0.00114 2.04486 R10 2.64468 0.00070 -0.00011 0.00044 0.00034 2.64502 R11 2.84117 -0.00309 0.00138 -0.00268 -0.00130 2.83987 R12 2.05117 0.00089 -0.00028 0.00050 0.00022 2.05139 R13 2.74467 0.01440 -0.00287 0.01507 0.01222 2.75689 R14 2.72040 -0.00345 0.00054 -0.00102 -0.00047 2.71993 R15 2.07357 -0.00308 0.00086 -0.00270 -0.00185 2.07173 R16 2.74253 -0.00449 0.00257 -0.00149 0.00105 2.74358 R17 2.06268 -0.00155 0.00020 -0.00136 -0.00116 2.06152 R18 2.06464 -0.00217 0.00044 -0.00165 -0.00121 2.06343 A1 2.09663 0.00014 0.00009 -0.00017 -0.00008 2.09655 A2 2.09082 0.00040 -0.00065 0.00029 -0.00035 2.09046 A3 2.09573 -0.00054 0.00056 -0.00013 0.00043 2.09616 A4 2.09123 0.00038 0.00014 0.00032 0.00044 2.09167 A5 2.09439 -0.00004 -0.00017 -0.00001 -0.00018 2.09421 A6 2.09756 -0.00033 0.00004 -0.00030 -0.00026 2.09730 A7 2.10174 -0.00083 0.00046 -0.00092 -0.00045 2.10129 A8 2.08661 0.00101 -0.00099 0.00119 0.00020 2.08681 A9 2.09484 -0.00018 0.00052 -0.00027 0.00024 2.09508 A10 2.08288 0.00257 -0.00157 0.00283 0.00127 2.08414 A11 2.13241 -0.00297 0.00277 -0.00290 -0.00018 2.13223 A12 2.06761 0.00041 -0.00122 0.00042 -0.00085 2.06676 A13 2.10653 -0.00417 0.00208 -0.00438 -0.00233 2.10421 A14 2.08860 0.00453 -0.00116 0.00644 0.00518 2.09378 A15 2.08764 -0.00034 -0.00093 -0.00144 -0.00247 2.08517 A16 2.08730 0.00192 -0.00121 0.00232 0.00113 2.08843 A17 2.11018 -0.00204 0.00142 -0.00232 -0.00091 2.10927 A18 2.08565 0.00012 -0.00021 0.00002 -0.00021 2.08545 A19 2.14014 -0.00106 0.00220 -0.00049 0.00168 2.14182 A20 2.05552 0.00245 0.00178 0.00344 0.00519 2.06071 A21 2.00081 -0.00027 -0.00201 -0.00161 -0.00363 1.99718 A22 2.03719 0.00185 -0.00133 -0.00087 -0.00222 2.03497 A23 1.98043 0.00000 -0.00010 0.00444 0.00434 1.98477 A24 2.09443 0.00089 0.00033 0.00035 0.00068 2.09511 A25 2.06246 0.00118 -0.00108 -0.00229 -0.00337 2.05909 A26 2.02878 -0.00084 0.00125 0.00025 0.00148 2.03026 A27 1.99116 0.00270 -0.00231 0.00460 0.00228 1.99344 A28 2.02840 -0.00118 0.00094 0.00013 0.00106 2.02946 D1 -0.01135 0.00019 -0.00101 0.00158 0.00057 -0.01078 D2 3.13256 -0.00001 -0.00123 -0.00349 -0.00473 3.12784 D3 3.13150 0.00023 -0.00028 0.00513 0.00486 3.13636 D4 -0.00778 0.00003 -0.00050 0.00006 -0.00043 -0.00821 D5 0.01190 -0.00009 0.00127 0.00096 0.00225 0.01415 D6 -3.14082 0.00008 0.00060 0.00312 0.00374 -3.13708 D7 -3.13095 -0.00013 0.00054 -0.00259 -0.00206 -3.13301 D8 -0.00048 0.00004 -0.00014 -0.00044 -0.00057 -0.00105 D9 0.00393 -0.00007 0.00010 -0.00195 -0.00186 0.00207 D10 -3.13685 -0.00029 0.00000 -0.00708 -0.00708 3.13926 D11 -3.13998 0.00013 0.00032 0.00313 0.00344 -3.13654 D12 0.00242 -0.00010 0.00022 -0.00200 -0.00178 0.00065 D13 0.00284 -0.00013 0.00054 -0.00022 0.00033 0.00317 D14 -3.11272 -0.00068 0.00154 -0.01600 -0.01444 -3.12716 D15 -3.13957 0.00010 0.00064 0.00493 0.00557 -3.13400 D16 0.02806 -0.00046 0.00164 -0.01085 -0.00920 0.01886 D17 -0.00226 0.00021 -0.00028 0.00279 0.00252 0.00026 D18 3.10817 0.00083 -0.00086 0.02618 0.02535 3.13352 D19 3.11427 0.00070 -0.00121 0.01794 0.01674 3.13101 D20 -0.05849 0.00132 -0.00178 0.04132 0.03957 -0.01892 D21 -0.00510 -0.00011 -0.00063 -0.00317 -0.00381 -0.00891 D22 -3.13572 -0.00026 0.00004 -0.00528 -0.00527 -3.14099 D23 -3.11554 -0.00081 -0.00005 -0.02668 -0.02667 3.14098 D24 0.03702 -0.00097 0.00062 -0.02879 -0.02813 0.00889 D25 1.27809 -0.00288 -0.04508 -0.14363 -0.18870 1.08938 D26 0.04252 0.00153 -0.04857 -0.14065 -0.18926 -0.14673 D27 -2.35652 -0.00120 -0.04807 -0.15039 -0.19847 -2.55498 D28 -1.89433 -0.00234 -0.04560 -0.12055 -0.16612 -2.06045 D29 -3.12990 0.00208 -0.04909 -0.11757 -0.16667 2.98662 D30 0.75425 -0.00066 -0.04860 -0.12731 -0.17588 0.57837 D31 2.61208 0.00164 -0.00359 -0.00139 -0.00499 2.60709 D32 -0.05151 -0.00007 -0.00427 0.00274 -0.00154 -0.05305 D33 -0.02699 0.00050 -0.00039 0.00569 0.00530 -0.02169 D34 -2.69058 -0.00121 -0.00107 0.00982 0.00875 -2.68183 Item Value Threshold Converged? Maximum Force 0.014402 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.419617 0.001800 NO RMS Displacement 0.093399 0.001200 NO Predicted change in Energy=-6.214064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941924 1.125902 0.365704 2 6 0 -1.436550 -0.124989 -0.018478 3 6 0 -0.552079 -1.128227 -0.422243 4 6 0 0.825274 -0.890681 -0.442457 5 6 0 1.311556 0.358659 -0.051456 6 6 0 0.432703 1.368007 0.358358 7 6 0 2.790696 0.624144 -0.058487 8 6 0 3.593505 0.582544 -1.275904 9 8 0 3.676762 -0.485070 -0.295542 10 1 0 -1.631054 1.906798 0.674812 11 1 0 -2.504791 -0.314944 0.000278 12 1 0 -0.941018 -2.098816 -0.717622 13 1 0 1.534890 -1.642354 -0.762395 14 1 0 0.829638 2.332882 0.658152 15 1 0 3.133591 1.301217 0.732646 16 1 0 4.473067 1.220659 -1.372143 17 1 0 3.098243 0.298338 -2.206623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398920 0.000000 3 C 2.419491 1.397069 0.000000 4 C 2.800486 2.425261 1.397834 0.000000 5 C 2.416786 2.790535 2.412768 1.396496 0.000000 6 C 1.395804 2.421807 2.794695 2.428392 1.399683 7 C 3.790007 4.293298 3.791736 2.510978 1.502793 8 C 4.853888 5.232893 4.565232 3.244707 2.599363 9 O 4.936065 5.133457 4.279346 2.883936 2.523025 10 H 1.086391 2.155606 3.402806 3.886866 3.403403 11 H 2.156879 1.085161 2.157090 3.408346 3.875684 12 H 3.401823 2.151825 1.086539 2.157567 3.399567 13 H 3.882069 3.418372 2.176113 1.082094 2.135267 14 H 2.163507 3.410948 3.880164 3.406276 2.152521 15 H 4.095754 4.846074 4.562908 3.393171 2.196143 16 H 5.687813 6.210213 5.627759 4.316070 3.533045 17 H 4.860523 5.052873 4.306269 3.113267 2.800113 6 7 8 9 10 6 C 0.000000 7 C 2.507434 0.000000 8 C 3.643958 1.458882 0.000000 9 O 3.792809 1.439327 1.451841 0.000000 10 H 2.156277 4.662060 5.731924 5.902163 0.000000 11 H 3.404324 5.378431 6.294707 6.190965 2.480837 12 H 3.881199 4.666333 5.297478 4.909809 4.296506 13 H 3.396054 2.685060 3.074372 2.478886 4.968425 14 H 1.085550 2.697982 3.800423 4.117827 2.497365 15 H 2.727516 1.096311 2.182266 2.131438 4.803323 16 H 4.397827 2.216279 1.090909 2.168567 6.474651 17 H 3.850770 2.194361 1.091923 2.144911 5.766807 11 12 13 14 15 11 H 0.000000 12 H 2.478501 0.000000 13 H 4.320036 2.518031 0.000000 14 H 4.308388 4.966682 4.279935 0.000000 15 H 5.910981 5.501449 3.668188 2.525486 0.000000 16 H 7.275447 6.384327 4.147472 4.316678 2.496162 17 H 6.053142 4.927383 2.880305 4.182449 3.105853 16 17 16 H 0.000000 17 H 1.853962 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134011 -1.044530 -0.048551 2 6 0 2.593661 0.275379 -0.108031 3 6 0 1.681868 1.332337 -0.050784 4 6 0 0.312290 1.079249 0.068130 5 6 0 -0.138041 -0.241042 0.133226 6 6 0 0.768978 -1.305781 0.080686 7 6 0 -1.606841 -0.527158 0.271610 8 6 0 -2.584412 -0.139361 -0.739481 9 8 0 -2.492341 0.580478 0.517975 10 1 0 2.843612 -1.865663 -0.098081 11 1 0 3.656475 0.476192 -0.195635 12 1 0 2.044020 2.355783 -0.095165 13 1 0 -0.419888 1.875309 0.101770 14 1 0 0.399732 -2.325303 0.132161 15 1 0 -1.841132 -1.419305 0.864129 16 1 0 -3.483129 -0.739459 -0.888720 17 1 0 -2.230057 0.424072 -1.605086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3238350 1.1190115 0.9434809 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.9456645013 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 404.9347804478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.134011 -1.044530 -0.048551 2 C 2 1.9255 1.100 2.593661 0.275379 -0.108031 3 C 3 1.9255 1.100 1.681868 1.332337 -0.050784 4 C 4 1.9255 1.100 0.312290 1.079249 0.068130 5 C 5 1.9255 1.100 -0.138041 -0.241042 0.133226 6 C 6 1.9255 1.100 0.768978 -1.305781 0.080686 7 C 7 1.9255 1.100 -1.606841 -0.527158 0.271610 8 C 8 1.9255 1.100 -2.584412 -0.139361 -0.739481 9 O 9 1.7500 1.100 -2.492341 0.580478 0.517975 10 H 10 1.4430 1.100 2.843612 -1.865663 -0.098081 11 H 11 1.4430 1.100 3.656475 0.476192 -0.195635 12 H 12 1.4430 1.100 2.044020 2.355783 -0.095165 13 H 13 1.4430 1.100 -0.419888 1.875309 0.101770 14 H 14 1.4430 1.100 0.399732 -2.325303 0.132161 15 H 15 1.4430 1.100 -1.841132 -1.419305 0.864129 16 H 16 1.4430 1.100 -3.483129 -0.739459 -0.888720 17 H 17 1.4430 1.100 -2.230057 0.424072 -1.605086 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.74D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 -0.027078 0.000000 -0.003740 Ang= -3.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124009930. 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. Inv3: Mode=1 IEnd= 6117552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1409. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1395 874. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1409. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1416 823. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -384.872160016 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000635671 0.000295814 0.000182462 2 6 0.001817523 0.001142029 0.000266920 3 6 0.000553936 -0.001935761 -0.000799658 4 6 -0.006061817 0.003456423 -0.000600857 5 6 0.010317051 0.000520098 0.000824385 6 6 -0.001697702 -0.003144726 -0.001284814 7 6 -0.006437543 0.003618467 0.011892184 8 6 0.002269326 -0.006408620 -0.006892294 9 8 -0.000979892 0.007093236 -0.004059417 10 1 0.000494249 0.000155857 0.000213826 11 1 -0.000433666 -0.000160538 -0.000173095 12 1 0.000597440 -0.000097019 -0.000188572 13 1 0.000049219 -0.002849778 0.000468612 14 1 -0.000606927 0.000884130 0.000913524 15 1 -0.001203858 -0.001662306 -0.001566065 16 1 -0.000081587 -0.001954929 0.000177965 17 1 0.002039920 0.001047624 0.000624891 ------------------------------------------------------------------- Cartesian Forces: Max 0.011892184 RMS 0.003330381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010141818 RMS 0.001844392 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.87D-04 DEPred=-6.21D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 1.9100D+00 1.3485D+00 Trust test= 1.43D+00 RLast= 4.50D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.01462 0.01854 0.02065 0.02072 Eigenvalues --- 0.02119 0.02156 0.02167 0.02179 0.02203 Eigenvalues --- 0.02492 0.03309 0.05144 0.13276 0.15133 Eigenvalues --- 0.15997 0.16000 0.16000 0.16004 0.16024 Eigenvalues --- 0.16215 0.16290 0.19236 0.21658 0.22013 Eigenvalues --- 0.22330 0.25429 0.29566 0.33053 0.34751 Eigenvalues --- 0.35050 0.35152 0.35186 0.35187 0.35203 Eigenvalues --- 0.35620 0.35726 0.37057 0.39993 0.41714 Eigenvalues --- 0.41905 0.45046 0.46085 0.46262 0.47248 RFO step: Lambda=-1.44325403D-03 EMin= 1.11237372D-03 Quartic linear search produced a step of 0.98862. Iteration 1 RMS(Cart)= 0.06602517 RMS(Int)= 0.00229112 Iteration 2 RMS(Cart)= 0.00301555 RMS(Int)= 0.00018633 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00018629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64358 -0.00081 -0.00047 -0.00416 -0.00473 2.63884 R2 2.63769 -0.00057 -0.00030 0.00003 -0.00031 2.63738 R3 2.05298 -0.00014 0.00005 -0.00062 -0.00056 2.05242 R4 2.64008 -0.00032 -0.00060 0.00041 -0.00026 2.63982 R5 2.05066 0.00045 0.00023 0.00182 0.00205 2.05270 R6 2.64152 -0.00170 -0.00073 -0.00638 -0.00708 2.63444 R7 2.05326 -0.00008 0.00015 -0.00070 -0.00055 2.05271 R8 2.63900 0.00270 0.00245 0.00835 0.01090 2.64990 R9 2.04486 0.00187 0.00113 0.00867 0.00981 2.05467 R10 2.64502 0.00042 0.00033 0.00143 0.00184 2.64686 R11 2.83987 -0.00402 -0.00128 -0.02054 -0.02183 2.81804 R12 2.05139 0.00082 0.00022 0.00308 0.00329 2.05469 R13 2.75689 0.01014 0.01208 0.03989 0.05207 2.80896 R14 2.71993 -0.00279 -0.00046 -0.00302 -0.00337 2.71656 R15 2.07173 -0.00253 -0.00183 -0.01022 -0.01205 2.05968 R16 2.74358 -0.00512 0.00104 -0.02807 -0.02725 2.71633 R17 2.06152 -0.00123 -0.00115 -0.00460 -0.00574 2.05578 R18 2.06343 -0.00173 -0.00120 -0.00621 -0.00740 2.05603 A1 2.09655 0.00004 -0.00008 -0.00120 -0.00134 2.09521 A2 2.09046 0.00051 -0.00035 0.00567 0.00534 2.09581 A3 2.09616 -0.00054 0.00042 -0.00445 -0.00400 2.09215 A4 2.09167 0.00023 0.00044 -0.00042 -0.00009 2.09158 A5 2.09421 0.00002 -0.00018 0.00138 0.00124 2.09545 A6 2.09730 -0.00025 -0.00026 -0.00097 -0.00120 2.09610 A7 2.10129 -0.00077 -0.00044 -0.00524 -0.00565 2.09564 A8 2.08681 0.00102 0.00020 0.00949 0.00966 2.09647 A9 2.09508 -0.00025 0.00024 -0.00424 -0.00403 2.09104 A10 2.08414 0.00241 0.00125 0.01736 0.01856 2.10271 A11 2.13223 -0.00295 -0.00018 -0.02758 -0.02812 2.10411 A12 2.06676 0.00055 -0.00084 0.01047 0.00924 2.07600 A13 2.10421 -0.00361 -0.00230 -0.02345 -0.02581 2.07840 A14 2.09378 0.00301 0.00512 0.01264 0.01728 2.11106 A15 2.08517 0.00060 -0.00244 0.01096 0.00806 2.09323 A16 2.08843 0.00171 0.00112 0.01308 0.01431 2.10274 A17 2.10927 -0.00189 -0.00090 -0.01575 -0.01674 2.09253 A18 2.08545 0.00019 -0.00021 0.00276 0.00247 2.08792 A19 2.14182 -0.00158 0.00166 -0.01974 -0.01815 2.12367 A20 2.06071 0.00152 0.00513 -0.01478 -0.01000 2.05071 A21 1.99718 0.00031 -0.00359 0.01568 0.01209 2.00927 A22 2.03497 0.00187 -0.00219 0.01402 0.01180 2.04677 A23 1.98477 0.00014 0.00429 0.00633 0.01063 1.99540 A24 2.09511 0.00052 0.00067 -0.00137 -0.00069 2.09442 A25 2.05909 0.00146 -0.00333 0.01275 0.00937 2.06845 A26 2.03026 -0.00102 0.00146 -0.01449 -0.01305 2.01722 A27 1.99344 0.00197 0.00226 0.01515 0.01756 2.01100 A28 2.02946 -0.00111 0.00105 -0.00695 -0.00589 2.02356 D1 -0.01078 0.00022 0.00056 0.01461 0.01515 0.00437 D2 3.12784 0.00011 -0.00467 0.01197 0.00727 3.13511 D3 3.13636 0.00020 0.00480 0.01133 0.01619 -3.13064 D4 -0.00821 0.00009 -0.00043 0.00869 0.00831 0.00010 D5 0.01415 -0.00013 0.00222 -0.00991 -0.00756 0.00660 D6 -3.13708 0.00005 0.00369 0.00066 0.00448 -3.13260 D7 -3.13301 -0.00011 -0.00203 -0.00658 -0.00856 -3.14157 D8 -0.00105 0.00007 -0.00056 0.00399 0.00348 0.00242 D9 0.00207 -0.00010 -0.00184 -0.00763 -0.00949 -0.00742 D10 3.13926 -0.00018 -0.00700 -0.00616 -0.01312 3.12614 D11 -3.13654 0.00001 0.00340 -0.00499 -0.00161 -3.13815 D12 0.00065 -0.00007 -0.00175 -0.00352 -0.00524 -0.00459 D13 0.00317 -0.00010 0.00032 -0.00381 -0.00363 -0.00046 D14 -3.12716 -0.00052 -0.01428 -0.03054 -0.04443 3.11160 D15 -3.13400 -0.00002 0.00550 -0.00532 -0.00004 -3.13404 D16 0.01886 -0.00044 -0.00910 -0.03205 -0.04085 -0.02199 D17 0.00026 0.00018 0.00249 0.00840 0.01099 0.01126 D18 3.13352 0.00056 0.02506 0.02829 0.05319 -3.09648 D19 3.13101 0.00056 0.01655 0.03388 0.05091 -3.10127 D20 -0.01892 0.00094 0.03912 0.05377 0.09310 0.07418 D21 -0.00891 -0.00006 -0.00377 -0.00158 -0.00541 -0.01432 D22 -3.14099 -0.00023 -0.00521 -0.01190 -0.01731 3.12488 D23 3.14098 -0.00046 -0.02636 -0.02137 -0.04721 3.09376 D24 0.00889 -0.00062 -0.02781 -0.03169 -0.05911 -0.05022 D25 1.08938 -0.00267 -0.18656 0.04265 -0.14403 0.94535 D26 -0.14673 0.00178 -0.18710 0.08121 -0.10636 -0.25309 D27 -2.55498 -0.00080 -0.19621 0.06881 -0.12765 -2.68263 D28 -2.06045 -0.00230 -0.16423 0.06215 -0.10164 -2.16209 D29 2.98662 0.00215 -0.16477 0.10071 -0.06397 2.92265 D30 0.57837 -0.00044 -0.17388 0.08831 -0.08526 0.49311 D31 2.60709 0.00183 -0.00494 0.03950 0.03450 2.64159 D32 -0.05305 0.00013 -0.00152 0.03132 0.02968 -0.02337 D33 -0.02169 0.00036 0.00524 0.01266 0.01795 -0.00374 D34 -2.68183 -0.00134 0.00865 0.00448 0.01313 -2.66870 Item Value Threshold Converged? Maximum Force 0.010142 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.244567 0.001800 NO RMS Displacement 0.065445 0.001200 NO Predicted change in Energy=-1.141087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948626 1.114107 0.394054 2 6 0 -1.433089 -0.119405 -0.046082 3 6 0 -0.539192 -1.108328 -0.463693 4 6 0 0.832713 -0.861041 -0.449401 5 6 0 1.327576 0.378044 -0.017976 6 6 0 0.425176 1.359428 0.411440 7 6 0 2.788663 0.674458 -0.052103 8 6 0 3.586602 0.524944 -1.297267 9 8 0 3.686724 -0.433716 -0.230907 10 1 0 -1.639554 1.882139 0.729231 11 1 0 -2.501959 -0.312748 -0.054015 12 1 0 -0.910299 -2.074531 -0.793341 13 1 0 1.536909 -1.634441 -0.746292 14 1 0 0.800105 2.317741 0.762539 15 1 0 3.127687 1.414761 0.672448 16 1 0 4.467013 1.143739 -1.456740 17 1 0 3.086061 0.168918 -2.195296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396415 0.000000 3 C 2.417143 1.396932 0.000000 4 C 2.790303 2.417963 1.394087 0.000000 5 C 2.427479 2.805266 2.427507 1.402265 0.000000 6 C 1.395642 2.418558 2.790284 2.416116 1.400657 7 C 3.789417 4.295747 3.797677 2.518203 1.491242 8 C 4.876062 5.213247 4.514931 3.197458 2.600262 9 O 4.926743 5.132780 4.285750 2.894084 2.503971 10 H 1.086093 2.156367 3.402463 3.876378 3.409469 11 H 2.156275 1.086245 2.157136 3.402498 3.891507 12 H 3.402761 2.157365 1.086249 2.151498 3.409457 13 H 3.877214 3.406833 2.160290 1.087283 2.150433 14 H 2.154664 3.403043 3.877539 3.402134 2.156352 15 H 4.096856 4.865247 4.593779 3.421217 2.189034 16 H 5.723239 6.196506 5.578533 4.271066 3.537286 17 H 4.886391 5.012481 4.215717 3.030931 2.806551 6 7 8 9 10 6 C 0.000000 7 C 2.504023 0.000000 8 C 3.689263 1.486437 0.000000 9 O 3.776992 1.437544 1.437420 0.000000 10 H 2.153445 4.655973 5.767268 5.886789 0.000000 11 H 3.403078 5.381938 6.270405 6.192392 2.484903 12 H 3.876476 4.667836 5.218556 4.913372 4.301776 13 H 3.396991 2.716579 3.027831 2.515763 4.963206 14 H 1.087293 2.705252 3.901473 4.109747 2.478466 15 H 2.715650 1.089936 2.209560 2.132004 4.790434 16 H 4.457922 2.238322 1.087870 2.144733 6.527929 17 H 3.910588 2.222002 1.088004 2.140745 5.815446 11 12 13 14 15 11 H 0.000000 12 H 2.486738 0.000000 13 H 4.305644 2.486909 0.000000 14 H 4.299983 4.963698 4.294088 0.000000 15 H 5.933376 5.534350 3.720354 2.498225 0.000000 16 H 7.256415 6.301812 4.099820 4.444063 2.529958 17 H 6.003587 4.792644 2.784168 4.311824 3.126950 16 17 16 H 0.000000 17 H 1.844659 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147432 -1.026436 -0.062482 2 6 0 2.587448 0.297725 -0.116877 3 6 0 1.662815 1.341436 -0.032383 4 6 0 0.303269 1.061486 0.096996 5 6 0 -0.148442 -0.265238 0.142920 6 6 0 0.786512 -1.305665 0.070721 7 6 0 -1.604403 -0.577451 0.223566 8 6 0 -2.575008 -0.034208 -0.762490 9 8 0 -2.495140 0.495993 0.571183 10 1 0 2.863878 -1.840850 -0.117562 11 1 0 3.647179 0.515374 -0.214475 12 1 0 2.001445 2.373191 -0.059752 13 1 0 -0.420496 1.867366 0.191373 14 1 0 0.447457 -2.337505 0.121259 15 1 0 -1.847840 -1.531881 0.690216 16 1 0 -3.482375 -0.587751 -0.994302 17 1 0 -2.205865 0.624217 -1.546047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3236249 1.1187286 0.9464918 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.1065526114 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.0956650711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.147432 -1.026436 -0.062482 2 C 2 1.9255 1.100 2.587448 0.297725 -0.116877 3 C 3 1.9255 1.100 1.662815 1.341436 -0.032383 4 C 4 1.9255 1.100 0.303269 1.061486 0.096996 5 C 5 1.9255 1.100 -0.148442 -0.265238 0.142920 6 C 6 1.9255 1.100 0.786512 -1.305665 0.070721 7 C 7 1.9255 1.100 -1.604403 -0.577451 0.223566 8 C 8 1.9255 1.100 -2.575008 -0.034208 -0.762490 9 O 9 1.7500 1.100 -2.495140 0.495993 0.571183 10 H 10 1.4430 1.100 2.863878 -1.840850 -0.117562 11 H 11 1.4430 1.100 3.647179 0.515374 -0.214475 12 H 12 1.4430 1.100 2.001445 2.373191 -0.059752 13 H 13 1.4430 1.100 -0.420496 1.867366 0.191373 14 H 14 1.4430 1.100 0.447457 -2.337505 0.121259 15 H 15 1.4430 1.100 -1.847840 -1.531881 0.690216 16 H 16 1.4430 1.100 -3.482375 -0.587751 -0.994302 17 H 17 1.4430 1.100 -2.205865 0.624217 -1.546047 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.021572 0.000346 -0.002276 Ang= -2.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124018860. 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. Inv3: Mode=1 IEnd= 6143283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1186 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1419 838. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -384.872991227 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000224623 -0.000223994 0.000088845 2 6 -0.001541231 -0.000145467 0.000125507 3 6 0.000212520 0.000259384 0.000406967 4 6 0.002267980 -0.001228453 0.000351512 5 6 -0.001961889 -0.001101655 -0.001984319 6 6 0.000833541 0.000555813 0.000624981 7 6 0.002243872 -0.000627964 -0.004137272 8 6 -0.003442672 -0.000767573 0.005946536 9 8 0.000258019 0.000258768 -0.000256116 10 1 0.000171663 0.000058304 -0.000013077 11 1 0.000117088 0.000100840 -0.000106020 12 1 0.000052053 0.000108248 0.000013347 13 1 -0.000455624 0.001473748 -0.000444794 14 1 -0.000008243 0.000068985 -0.000263829 15 1 0.000781400 0.000691726 0.000295954 16 1 0.000859937 0.000840578 0.000113432 17 1 -0.000613039 -0.000321289 -0.000761652 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946536 RMS 0.001378739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005561197 RMS 0.000767314 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.31D-04 DEPred=-1.14D-03 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 2.2679D+00 9.7875D-01 Trust test= 7.28D-01 RLast= 3.26D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.01529 0.02050 0.02071 0.02091 Eigenvalues --- 0.02118 0.02157 0.02171 0.02179 0.02207 Eigenvalues --- 0.02449 0.03254 0.05113 0.13474 0.15318 Eigenvalues --- 0.15998 0.15999 0.16000 0.16019 0.16042 Eigenvalues --- 0.16276 0.16446 0.18986 0.22009 0.22062 Eigenvalues --- 0.22512 0.25464 0.30888 0.33119 0.34932 Eigenvalues --- 0.35047 0.35144 0.35186 0.35188 0.35203 Eigenvalues --- 0.35622 0.35732 0.39074 0.39688 0.41667 Eigenvalues --- 0.42565 0.45078 0.46108 0.46236 0.47403 RFO step: Lambda=-3.48258621D-04 EMin= 1.07194959D-03 Quartic linear search produced a step of -0.17491. Iteration 1 RMS(Cart)= 0.08667766 RMS(Int)= 0.00414128 Iteration 2 RMS(Cart)= 0.00471221 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00002088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 0.00038 0.00083 0.00022 0.00106 2.63990 R2 2.63738 0.00012 0.00005 0.00019 0.00024 2.63762 R3 2.05242 -0.00007 0.00010 -0.00018 -0.00008 2.05233 R4 2.63982 0.00078 0.00005 0.00148 0.00153 2.64135 R5 2.05270 -0.00013 -0.00036 -0.00018 -0.00054 2.05217 R6 2.63444 0.00059 0.00124 -0.00005 0.00118 2.63563 R7 2.05271 -0.00012 0.00010 -0.00023 -0.00013 2.05258 R8 2.64990 -0.00123 -0.00191 -0.00089 -0.00281 2.64709 R9 2.05467 -0.00122 -0.00172 -0.00198 -0.00370 2.05097 R10 2.64686 -0.00021 -0.00032 -0.00045 -0.00078 2.64608 R11 2.81804 0.00007 0.00382 -0.00323 0.00059 2.81862 R12 2.05469 -0.00003 -0.00058 0.00020 -0.00038 2.05431 R13 2.80896 -0.00556 -0.00911 -0.00831 -0.01744 2.79152 R14 2.71656 0.00033 0.00059 0.00069 0.00126 2.71783 R15 2.05968 0.00091 0.00211 0.00103 0.00314 2.06282 R16 2.71633 -0.00092 0.00477 -0.00299 0.00181 2.71814 R17 2.05578 0.00116 0.00100 0.00173 0.00273 2.05851 R18 2.05603 0.00102 0.00130 0.00149 0.00279 2.05882 A1 2.09521 0.00015 0.00024 0.00065 0.00089 2.09610 A2 2.09581 0.00010 -0.00093 0.00052 -0.00041 2.09539 A3 2.09215 -0.00025 0.00070 -0.00118 -0.00048 2.09167 A4 2.09158 -0.00061 0.00002 -0.00147 -0.00144 2.09014 A5 2.09545 0.00027 -0.00022 0.00062 0.00040 2.09585 A6 2.09610 0.00035 0.00021 0.00086 0.00107 2.09717 A7 2.09564 0.00044 0.00099 0.00136 0.00234 2.09798 A8 2.09647 -0.00021 -0.00169 -0.00052 -0.00221 2.09426 A9 2.09104 -0.00023 0.00071 -0.00082 -0.00011 2.09093 A10 2.10271 -0.00066 -0.00325 -0.00146 -0.00470 2.09801 A11 2.10411 0.00083 0.00492 0.00305 0.00800 2.11211 A12 2.07600 -0.00016 -0.00162 -0.00151 -0.00309 2.07291 A13 2.07840 0.00100 0.00451 0.00159 0.00610 2.08450 A14 2.11106 -0.00036 -0.00302 0.00066 -0.00233 2.10874 A15 2.09323 -0.00063 -0.00141 -0.00213 -0.00350 2.08973 A16 2.10274 -0.00031 -0.00250 -0.00069 -0.00320 2.09954 A17 2.09253 0.00017 0.00293 -0.00026 0.00267 2.09520 A18 2.08792 0.00013 -0.00043 0.00095 0.00052 2.08844 A19 2.12367 -0.00067 0.00318 -0.00144 0.00174 2.12541 A20 2.05071 -0.00042 0.00175 0.00065 0.00245 2.05317 A21 2.00927 0.00071 -0.00211 0.00104 -0.00108 2.00819 A22 2.04677 -0.00016 -0.00206 -0.00034 -0.00240 2.04437 A23 1.99540 -0.00037 -0.00186 -0.00053 -0.00240 1.99301 A24 2.09442 -0.00034 0.00012 -0.00075 -0.00063 2.09380 A25 2.06845 -0.00006 -0.00164 -0.00019 -0.00182 2.06663 A26 2.01722 -0.00053 0.00228 -0.00222 0.00006 2.01728 A27 2.01100 -0.00030 -0.00307 -0.00148 -0.00458 2.00642 A28 2.02356 0.00018 0.00103 0.00157 0.00260 2.02617 D1 0.00437 -0.00003 -0.00265 0.00149 -0.00115 0.00321 D2 3.13511 0.00010 -0.00127 0.00294 0.00167 3.13678 D3 -3.13064 -0.00007 -0.00283 0.00200 -0.00084 -3.13148 D4 0.00010 0.00005 -0.00145 0.00344 0.00199 0.00208 D5 0.00660 -0.00003 0.00132 0.00021 0.00151 0.00811 D6 -3.13260 -0.00004 -0.00078 0.00198 0.00118 -3.13142 D7 -3.14157 0.00001 0.00150 -0.00029 0.00120 -3.14037 D8 0.00242 0.00001 -0.00061 0.00148 0.00087 0.00329 D9 -0.00742 0.00002 0.00166 -0.00206 -0.00040 -0.00781 D10 3.12614 0.00015 0.00230 0.00137 0.00367 3.12981 D11 -3.13815 -0.00010 0.00028 -0.00350 -0.00322 -3.14137 D12 -0.00459 0.00003 0.00092 -0.00007 0.00084 -0.00375 D13 -0.00046 0.00004 0.00063 0.00092 0.00157 0.00111 D14 3.11160 0.00035 0.00777 0.00380 0.01153 3.12313 D15 -3.13404 -0.00009 0.00001 -0.00250 -0.00247 -3.13652 D16 -0.02199 0.00022 0.00714 0.00037 0.00749 -0.01450 D17 0.01126 -0.00009 -0.00192 0.00080 -0.00113 0.01012 D18 -3.09648 -0.00036 -0.00930 -0.00311 -0.01241 -3.10888 D19 -3.10127 -0.00041 -0.00890 -0.00211 -0.01106 -3.11233 D20 0.07418 -0.00067 -0.01628 -0.00602 -0.02233 0.05185 D21 -0.01432 0.00008 0.00095 -0.00136 -0.00041 -0.01473 D22 3.12488 0.00009 0.00303 -0.00313 -0.00008 3.12480 D23 3.09376 0.00035 0.00826 0.00256 0.01076 3.10452 D24 -0.05022 0.00036 0.01034 0.00079 0.01109 -0.03913 D25 0.94535 0.00016 0.02519 -0.17985 -0.15465 0.79070 D26 -0.25309 -0.00034 0.01860 -0.18019 -0.16152 -0.41462 D27 -2.68263 -0.00011 0.02233 -0.18151 -0.15916 -2.84179 D28 -2.16209 -0.00014 0.01778 -0.18386 -0.16614 -2.32824 D29 2.92265 -0.00064 0.01119 -0.18420 -0.17301 2.74963 D30 0.49311 -0.00041 0.01491 -0.18553 -0.17065 0.32246 D31 2.64159 -0.00031 -0.00603 -0.00044 -0.00646 2.63512 D32 -0.02337 0.00015 -0.00519 -0.00233 -0.00750 -0.03087 D33 -0.00374 -0.00026 -0.00314 0.00090 -0.00224 -0.00598 D34 -2.66870 0.00020 -0.00230 -0.00098 -0.00328 -2.67198 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.369641 0.001800 NO RMS Displacement 0.086939 0.001200 NO Predicted change in Energy=-2.448758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956047 1.097268 0.443376 2 6 0 -1.432888 -0.126262 -0.033214 3 6 0 -0.532438 -1.085084 -0.506009 4 6 0 0.836740 -0.819477 -0.511449 5 6 0 1.318140 0.409322 -0.041892 6 6 0 0.414335 1.362271 0.443611 7 6 0 2.775615 0.724040 -0.079901 8 6 0 3.600478 0.446723 -1.273570 9 8 0 3.696357 -0.380609 -0.100853 10 1 0 -1.650620 1.842096 0.820606 11 1 0 -2.498794 -0.333950 -0.029130 12 1 0 -0.898149 -2.041935 -0.867226 13 1 0 1.548825 -1.560821 -0.859698 14 1 0 0.785208 2.310923 0.823455 15 1 0 3.086373 1.553339 0.558278 16 1 0 4.473015 1.062914 -1.487109 17 1 0 3.126361 -0.026687 -2.132675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396976 0.000000 3 C 2.417321 1.397743 0.000000 4 C 2.792793 2.420841 1.394713 0.000000 5 C 2.425012 2.802692 2.423488 1.400777 0.000000 6 C 1.395770 2.419778 2.790646 2.418800 1.400246 7 C 3.786611 4.293797 3.794431 2.515534 1.491551 8 C 4.912538 5.215512 4.473988 3.134061 2.593741 9 O 4.911738 5.135992 4.306174 2.922088 2.506668 10 H 1.086049 2.156583 3.402737 3.878827 3.407386 11 H 2.156784 1.085959 2.158280 3.405020 3.888651 12 H 3.402297 2.156693 1.086179 2.151934 3.406137 13 H 3.877864 3.410520 2.164042 1.085326 2.145574 14 H 2.156244 3.404953 3.877696 3.403532 2.156137 15 H 4.069688 4.857432 4.603235 3.440264 2.189892 16 H 5.762175 6.197389 5.534528 4.209252 3.531156 17 H 4.956346 5.020399 4.141624 2.915348 2.798417 6 7 8 9 10 6 C 0.000000 7 C 2.501409 0.000000 8 C 3.733422 1.477209 0.000000 9 O 3.755761 1.438212 1.438380 0.000000 10 H 2.153229 4.653227 5.822943 5.863417 0.000000 11 H 3.403964 5.379713 6.273691 6.195742 2.485282 12 H 3.876793 4.665515 5.157147 4.945382 4.301242 13 H 3.395608 2.708078 2.900138 2.565275 4.963841 14 H 1.087092 2.701106 3.974733 4.071054 2.480537 15 H 2.681314 1.091595 2.201038 2.132297 4.753031 16 H 4.504462 2.230747 1.089317 2.146779 6.590264 17 H 3.990180 2.213706 1.089480 2.139733 5.918933 11 12 13 14 15 11 H 0.000000 12 H 2.486299 0.000000 13 H 4.310253 2.493834 0.000000 14 H 4.301968 4.963815 4.290282 0.000000 15 H 5.924610 5.552879 3.751360 2.437132 0.000000 16 H 7.258309 6.234880 3.978506 4.527268 2.519305 17 H 6.013458 4.675389 2.542175 4.436679 3.120787 16 17 16 H 0.000000 17 H 1.848638 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160815 -1.013423 -0.052200 2 6 0 2.588333 0.316274 -0.078191 3 6 0 1.648311 1.348609 -0.012394 4 6 0 0.287467 1.054293 0.069506 5 6 0 -0.145665 -0.277715 0.087677 6 6 0 0.799600 -1.309421 0.035273 7 6 0 -1.599470 -0.608036 0.133098 8 6 0 -2.580435 0.077642 -0.732756 9 8 0 -2.492427 0.383333 0.670006 10 1 0 2.887597 -1.819388 -0.093559 11 1 0 3.647747 0.546300 -0.141734 12 1 0 1.977161 2.383773 -0.021246 13 1 0 -0.452584 1.845189 0.138352 14 1 0 0.468451 -2.344421 0.064994 15 1 0 -1.832047 -1.630597 0.436178 16 1 0 -3.486159 -0.440618 -1.045296 17 1 0 -2.224491 0.863755 -1.397809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446514 1.1178818 0.9467756 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2930698518 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2821251356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.160815 -1.013423 -0.052200 2 C 2 1.9255 1.100 2.588333 0.316274 -0.078191 3 C 3 1.9255 1.100 1.648311 1.348609 -0.012394 4 C 4 1.9255 1.100 0.287467 1.054293 0.069506 5 C 5 1.9255 1.100 -0.145665 -0.277715 0.087677 6 C 6 1.9255 1.100 0.799600 -1.309421 0.035273 7 C 7 1.9255 1.100 -1.599470 -0.608036 0.133098 8 C 8 1.9255 1.100 -2.580435 0.077642 -0.732756 9 O 9 1.7500 1.100 -2.492427 0.383333 0.670006 10 H 10 1.4430 1.100 2.887597 -1.819388 -0.093559 11 H 11 1.4430 1.100 3.647747 0.546300 -0.141734 12 H 12 1.4430 1.100 1.977161 2.383773 -0.021246 13 H 13 1.4430 1.100 -0.452584 1.845189 0.138352 14 H 14 1.4430 1.100 0.468451 -2.344421 0.064994 15 H 15 1.4430 1.100 -1.832047 -1.630597 0.436178 16 H 16 1.4430 1.100 -3.486159 -0.440618 -1.045296 17 H 17 1.4430 1.100 -2.224491 0.863755 -1.397809 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.68D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.023985 -0.000293 -0.002196 Ang= -2.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124058516. 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. Inv3: Mode=1 IEnd= 6255408. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1422. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1429 22. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1422. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1396 878. Error on total polarization charges = 0.00618 SCF Done: E(RB3LYP) = -384.873095208 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000527433 -0.000282609 -0.000017657 2 6 -0.000018748 0.000494650 0.000326716 3 6 0.000610060 -0.000524855 -0.000265731 4 6 -0.000481645 0.000341959 0.000555040 5 6 0.000417344 0.000704656 0.000039368 6 6 0.000137208 -0.000523166 -0.000088311 7 6 -0.000179484 0.001759971 -0.000302995 8 6 -0.000242543 -0.001271434 0.001946002 9 8 0.000180187 -0.000362762 -0.001249739 10 1 0.000077226 0.000062311 0.000008119 11 1 0.000049163 -0.000053274 -0.000039128 12 1 0.000075381 -0.000001860 -0.000032974 13 1 -0.000384395 -0.000677742 -0.000103672 14 1 -0.000096286 0.000056056 -0.000194013 15 1 -0.000011078 -0.000289327 0.000041598 16 1 0.000113285 0.000096545 -0.000147811 17 1 0.000281759 0.000470881 -0.000474813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946002 RMS 0.000538975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931188 RMS 0.000330975 Search for a local minimum. Step number 7 out of a maximum of 90 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= -1.04D-04 DEPred=-2.45D-04 R= 4.25D-01 Trust test= 4.25D-01 RLast= 4.05D-01 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.01433 0.01937 0.02071 0.02089 Eigenvalues --- 0.02118 0.02156 0.02165 0.02179 0.02198 Eigenvalues --- 0.02467 0.03400 0.05124 0.13625 0.15366 Eigenvalues --- 0.15962 0.15999 0.15999 0.16029 0.16073 Eigenvalues --- 0.16318 0.16429 0.19019 0.21994 0.22021 Eigenvalues --- 0.22821 0.25390 0.29864 0.33401 0.34668 Eigenvalues --- 0.35017 0.35153 0.35186 0.35190 0.35212 Eigenvalues --- 0.35614 0.35729 0.35959 0.39509 0.41681 Eigenvalues --- 0.41957 0.45218 0.46093 0.46230 0.47149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.68113252D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60847 0.39153 Iteration 1 RMS(Cart)= 0.04887348 RMS(Int)= 0.00141533 Iteration 2 RMS(Cart)= 0.00162279 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63990 -0.00033 -0.00041 0.00031 -0.00010 2.63980 R2 2.63762 0.00029 -0.00009 0.00033 0.00023 2.63785 R3 2.05233 0.00000 0.00003 -0.00007 -0.00004 2.05230 R4 2.64135 0.00024 -0.00060 0.00087 0.00027 2.64162 R5 2.05217 -0.00004 0.00021 -0.00029 -0.00008 2.05208 R6 2.63563 -0.00050 -0.00046 0.00051 0.00004 2.63567 R7 2.05258 -0.00001 0.00005 -0.00013 -0.00008 2.05250 R8 2.64709 0.00060 0.00110 -0.00091 0.00020 2.64728 R9 2.05097 0.00024 0.00145 -0.00173 -0.00029 2.05068 R10 2.64608 -0.00016 0.00030 -0.00044 -0.00013 2.64595 R11 2.81862 0.00023 -0.00023 0.00214 0.00191 2.82053 R12 2.05431 -0.00005 0.00015 -0.00017 -0.00002 2.05429 R13 2.79152 -0.00038 0.00683 -0.00916 -0.00234 2.78919 R14 2.71783 0.00086 -0.00049 0.00171 0.00121 2.71903 R15 2.06282 -0.00020 -0.00123 0.00121 -0.00002 2.06280 R16 2.71814 -0.00093 -0.00071 -0.00207 -0.00277 2.71537 R17 2.05851 0.00017 -0.00107 0.00199 0.00092 2.05943 R18 2.05882 0.00005 -0.00109 0.00155 0.00045 2.05927 A1 2.09610 -0.00003 -0.00035 0.00049 0.00014 2.09624 A2 2.09539 0.00012 0.00016 0.00058 0.00074 2.09613 A3 2.09167 -0.00009 0.00019 -0.00106 -0.00087 2.09080 A4 2.09014 -0.00002 0.00056 -0.00117 -0.00061 2.08953 A5 2.09585 0.00008 -0.00016 0.00071 0.00055 2.09640 A6 2.09717 -0.00006 -0.00042 0.00049 0.00007 2.09724 A7 2.09798 -0.00003 -0.00092 0.00111 0.00019 2.09817 A8 2.09426 0.00009 0.00086 -0.00053 0.00033 2.09460 A9 2.09093 -0.00006 0.00004 -0.00057 -0.00052 2.09041 A10 2.09801 0.00033 0.00184 -0.00121 0.00064 2.09865 A11 2.11211 -0.00093 -0.00313 -0.00006 -0.00319 2.10892 A12 2.07291 0.00059 0.00121 0.00140 0.00261 2.07552 A13 2.08450 -0.00053 -0.00239 0.00128 -0.00112 2.08338 A14 2.10874 0.00015 0.00091 0.00011 0.00100 2.10974 A15 2.08973 0.00038 0.00137 -0.00105 0.00030 2.09003 A16 2.09954 0.00028 0.00125 -0.00049 0.00076 2.10031 A17 2.09520 -0.00021 -0.00105 0.00024 -0.00081 2.09439 A18 2.08844 -0.00007 -0.00020 0.00026 0.00005 2.08849 A19 2.12541 0.00092 -0.00068 0.00305 0.00236 2.12777 A20 2.05317 -0.00038 -0.00096 -0.00391 -0.00487 2.04830 A21 2.00819 -0.00013 0.00042 0.00120 0.00161 2.00980 A22 2.04437 -0.00051 0.00094 -0.00115 -0.00022 2.04415 A23 1.99301 0.00038 0.00094 -0.00170 -0.00077 1.99224 A24 2.09380 -0.00031 0.00025 -0.00151 -0.00127 2.09253 A25 2.06663 0.00068 0.00071 0.00096 0.00167 2.06830 A26 2.01728 0.00022 -0.00002 -0.00033 -0.00036 2.01692 A27 2.00642 -0.00022 0.00179 0.00261 0.00440 2.01082 A28 2.02617 -0.00047 -0.00102 -0.00173 -0.00275 2.02341 D1 0.00321 -0.00001 0.00045 -0.00142 -0.00096 0.00225 D2 3.13678 0.00001 -0.00065 0.00171 0.00105 3.13783 D3 -3.13148 -0.00002 0.00033 -0.00266 -0.00233 -3.13381 D4 0.00208 0.00000 -0.00078 0.00047 -0.00031 0.00177 D5 0.00811 0.00001 -0.00059 0.00060 0.00001 0.00811 D6 -3.13142 -0.00005 -0.00046 -0.00218 -0.00264 -3.13406 D7 -3.14037 0.00003 -0.00047 0.00184 0.00137 -3.13900 D8 0.00329 -0.00004 -0.00034 -0.00093 -0.00128 0.00201 D9 -0.00781 0.00002 0.00015 0.00170 0.00185 -0.00596 D10 3.12981 0.00000 -0.00143 0.00310 0.00166 3.13147 D11 -3.14137 0.00000 0.00126 -0.00143 -0.00017 -3.14154 D12 -0.00375 -0.00002 -0.00033 -0.00003 -0.00036 -0.00411 D13 0.00111 -0.00004 -0.00061 -0.00117 -0.00178 -0.00067 D14 3.12313 -0.00010 -0.00451 0.00698 0.00245 3.12558 D15 -3.13652 -0.00001 0.00097 -0.00257 -0.00159 -3.13811 D16 -0.01450 -0.00007 -0.00293 0.00559 0.00264 -0.01186 D17 0.01012 0.00004 0.00044 0.00036 0.00080 0.01092 D18 -3.10888 -0.00015 0.00486 -0.01736 -0.01249 -3.12137 D19 -3.11233 0.00011 0.00433 -0.00759 -0.00329 -3.11562 D20 0.05185 -0.00007 0.00874 -0.02531 -0.01658 0.03527 D21 -0.01473 -0.00002 0.00016 -0.00008 0.00008 -0.01465 D22 3.12480 0.00004 0.00003 0.00269 0.00272 3.12752 D23 3.10452 0.00016 -0.00421 0.01746 0.01323 3.11775 D24 -0.03913 0.00022 -0.00434 0.02022 0.01587 -0.02326 D25 0.79070 0.00004 0.06055 0.03454 0.09509 0.88579 D26 -0.41462 0.00050 0.06324 0.03443 0.09769 -0.31693 D27 -2.84179 0.00051 0.06232 0.04092 0.10325 -2.73855 D28 -2.32824 -0.00013 0.06505 0.01673 0.08176 -2.24647 D29 2.74963 0.00032 0.06774 0.01663 0.08437 2.83400 D30 0.32246 0.00034 0.06682 0.02312 0.08993 0.41238 D31 2.63512 0.00041 0.00253 0.00425 0.00679 2.64191 D32 -0.03087 0.00078 0.00294 0.00996 0.01290 -0.01797 D33 -0.00598 -0.00018 0.00088 -0.00291 -0.00203 -0.00801 D34 -2.67198 0.00019 0.00128 0.00280 0.00409 -2.66789 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.219617 0.001800 NO RMS Displacement 0.049015 0.001200 NO Predicted change in Energy=-9.533411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953186 1.105939 0.418657 2 6 0 -1.435339 -0.125992 -0.029966 3 6 0 -0.538172 -1.099674 -0.478429 4 6 0 0.832414 -0.841349 -0.485334 5 6 0 1.319514 0.395673 -0.043772 6 6 0 0.418676 1.363826 0.416296 7 6 0 2.781196 0.696644 -0.069115 8 6 0 3.599546 0.489636 -1.279878 9 8 0 3.684361 -0.418895 -0.169880 10 1 0 -1.644186 1.864135 0.775189 11 1 0 -2.502276 -0.328065 -0.024913 12 1 0 -0.907216 -2.062605 -0.819410 13 1 0 1.538806 -1.595225 -0.817428 14 1 0 0.792503 2.320495 0.772365 15 1 0 3.106995 1.473692 0.624864 16 1 0 4.481605 1.106306 -1.451243 17 1 0 3.117270 0.089529 -2.171402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396921 0.000000 3 C 2.416967 1.397885 0.000000 4 C 2.792400 2.421115 1.394735 0.000000 5 C 2.425589 2.803844 2.424044 1.400881 0.000000 6 C 1.395892 2.419934 2.790148 2.418040 1.400176 7 C 3.788278 4.296211 3.796380 2.517223 1.492561 8 C 4.898185 5.224112 4.504325 3.171725 2.595252 9 O 4.917147 5.129980 4.288176 2.900273 2.504382 10 H 1.086029 2.156965 3.402791 3.878416 3.407433 11 H 2.157035 1.085916 2.158416 3.405232 3.889759 12 H 3.402145 2.156989 1.086139 2.151601 3.406328 13 H 3.877398 3.409440 2.162020 1.085175 2.147163 14 H 2.155849 3.404749 3.877208 3.403037 2.156098 15 H 4.082013 4.860102 4.596381 3.430113 2.191869 16 H 5.747476 6.208769 5.568742 4.247698 3.533383 17 H 4.930527 5.035717 4.200312 2.988298 2.802224 6 7 8 9 10 6 C 0.000000 7 C 2.502450 0.000000 8 C 3.709333 1.475973 0.000000 9 O 3.766484 1.438850 1.436913 0.000000 10 H 2.152792 4.654019 5.797351 5.873568 0.000000 11 H 3.404280 5.382105 6.282977 6.189002 2.486407 12 H 3.876260 4.666988 5.199699 4.919985 4.301762 13 H 3.395991 2.712226 2.967686 2.531102 4.963370 14 H 1.087082 2.701828 3.929788 4.093278 2.479058 15 H 2.698635 1.091584 2.199777 2.132336 4.769567 16 H 4.478997 2.229236 1.089806 2.145630 6.561755 17 H 3.949991 2.213853 1.089720 2.141536 5.873933 11 12 13 14 15 11 H 0.000000 12 H 2.486779 0.000000 13 H 4.308609 2.490275 0.000000 14 H 4.301871 4.963301 4.291535 0.000000 15 H 5.927264 5.541229 3.735998 2.468948 0.000000 16 H 7.270930 6.283359 4.044757 4.475283 2.516892 17 H 6.030016 4.759837 2.676414 4.364346 3.120115 16 17 16 H 0.000000 17 H 1.847668 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154174 -1.021085 -0.052413 2 6 0 2.590354 0.305420 -0.091380 3 6 0 1.657149 1.344064 -0.024826 4 6 0 0.295365 1.058967 0.072900 5 6 0 -0.146845 -0.269917 0.104237 6 6 0 0.791804 -1.307450 0.049843 7 6 0 -1.602289 -0.591264 0.182709 8 6 0 -2.584735 0.008928 -0.740907 9 8 0 -2.487634 0.454556 0.621704 10 1 0 2.874394 -1.832755 -0.096398 11 1 0 3.650412 0.528383 -0.167401 12 1 0 1.991762 2.377173 -0.045235 13 1 0 -0.436586 1.857305 0.140067 14 1 0 0.454796 -2.340303 0.087103 15 1 0 -1.838669 -1.576367 0.589221 16 1 0 -3.494718 -0.534648 -0.994151 17 1 0 -2.230178 0.718792 -1.487816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3419593 1.1181724 0.9460151 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2414556393 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2305428674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.154174 -1.021085 -0.052413 2 C 2 1.9255 1.100 2.590354 0.305420 -0.091380 3 C 3 1.9255 1.100 1.657149 1.344064 -0.024826 4 C 4 1.9255 1.100 0.295365 1.058967 0.072900 5 C 5 1.9255 1.100 -0.146845 -0.269917 0.104237 6 C 6 1.9255 1.100 0.791804 -1.307450 0.049843 7 C 7 1.9255 1.100 -1.602289 -0.591264 0.182709 8 C 8 1.9255 1.100 -2.584735 0.008928 -0.740907 9 O 9 1.7500 1.100 -2.487634 0.454556 0.621704 10 H 10 1.4430 1.100 2.874394 -1.832755 -0.096398 11 H 11 1.4430 1.100 3.650412 0.528383 -0.167401 12 H 12 1.4430 1.100 1.991762 2.377173 -0.045235 13 H 13 1.4430 1.100 -0.436586 1.857305 0.140067 14 H 14 1.4430 1.100 0.454796 -2.340303 0.087103 15 H 15 1.4430 1.100 -1.838669 -1.576367 0.589221 16 H 16 1.4430 1.100 -3.494718 -0.534648 -0.994151 17 H 17 1.4430 1.100 -2.230178 0.718792 -1.487816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014758 -0.000227 0.001284 Ang= 1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124046308. 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. Inv3: Mode=1 IEnd= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1121 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1425 819. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -384.873161230 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000164651 -0.000051614 -0.000122334 2 6 0.000106460 0.000142605 0.000059977 3 6 0.000108915 0.000000535 -0.000112817 4 6 -0.000255145 0.000350923 -0.000185941 5 6 0.000493254 0.000077863 0.000498848 6 6 -0.000068350 -0.000195669 -0.000072617 7 6 -0.000561348 0.000701961 0.000476180 8 6 0.000060970 -0.000832884 0.000265365 9 8 0.000179491 0.000196120 -0.000618271 10 1 0.000015611 0.000024654 0.000030181 11 1 0.000008029 -0.000045104 0.000039287 12 1 0.000039216 -0.000035930 0.000003415 13 1 0.000095578 -0.000222019 0.000041693 14 1 -0.000051080 0.000011979 0.000015488 15 1 -0.000129653 -0.000148181 -0.000078792 16 1 -0.000057781 -0.000017914 -0.000107781 17 1 0.000180484 0.000042675 -0.000131880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832884 RMS 0.000254862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000563477 RMS 0.000145165 Search for a local minimum. Step number 8 out of a maximum of 90 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 7 8 DE= -6.60D-05 DEPred=-9.53D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 2.2679D+00 6.8669D-01 Trust test= 6.93D-01 RLast= 2.29D-01 DXMaxT set to 1.35D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.01588 0.01962 0.02071 0.02098 Eigenvalues --- 0.02116 0.02158 0.02166 0.02182 0.02212 Eigenvalues --- 0.02477 0.03168 0.05126 0.12648 0.15249 Eigenvalues --- 0.15870 0.16000 0.16002 0.16031 0.16083 Eigenvalues --- 0.16205 0.16536 0.19204 0.22006 0.22037 Eigenvalues --- 0.22802 0.25776 0.31032 0.32048 0.34565 Eigenvalues --- 0.34969 0.35091 0.35166 0.35186 0.35195 Eigenvalues --- 0.35429 0.35687 0.35806 0.39372 0.41683 Eigenvalues --- 0.42000 0.45210 0.46122 0.46226 0.46953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.26506070D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74607 0.17972 0.07421 Iteration 1 RMS(Cart)= 0.00971878 RMS(Int)= 0.00005016 Iteration 2 RMS(Cart)= 0.00006295 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63980 -0.00013 -0.00005 -0.00038 -0.00043 2.63937 R2 2.63785 0.00004 -0.00008 0.00028 0.00020 2.63806 R3 2.05230 0.00002 0.00002 0.00000 0.00002 2.05232 R4 2.64162 0.00000 -0.00018 0.00036 0.00018 2.64180 R5 2.05208 0.00000 0.00006 -0.00004 0.00002 2.05210 R6 2.63567 -0.00016 -0.00010 -0.00047 -0.00057 2.63510 R7 2.05250 0.00002 0.00003 -0.00003 0.00000 2.05250 R8 2.64728 -0.00003 0.00016 0.00012 0.00028 2.64756 R9 2.05068 0.00020 0.00035 0.00026 0.00060 2.05129 R10 2.64595 0.00001 0.00009 -0.00009 0.00000 2.64595 R11 2.82053 -0.00033 -0.00053 -0.00089 -0.00142 2.81912 R12 2.05429 0.00000 0.00003 0.00002 0.00006 2.05434 R13 2.78919 0.00048 0.00189 -0.00010 0.00179 2.79097 R14 2.71903 0.00028 -0.00040 0.00166 0.00126 2.72030 R15 2.06280 -0.00020 -0.00023 -0.00047 -0.00070 2.06210 R16 2.71537 -0.00056 0.00057 -0.00332 -0.00276 2.71262 R17 2.05943 -0.00004 -0.00044 0.00042 -0.00002 2.05941 R18 2.05927 0.00001 -0.00032 0.00034 0.00002 2.05929 A1 2.09624 -0.00004 -0.00010 -0.00005 -0.00015 2.09609 A2 2.09613 0.00006 -0.00016 0.00065 0.00050 2.09663 A3 2.09080 -0.00002 0.00026 -0.00061 -0.00035 2.09045 A4 2.08953 0.00001 0.00026 -0.00039 -0.00013 2.08940 A5 2.09640 0.00001 -0.00017 0.00040 0.00023 2.09663 A6 2.09724 -0.00003 -0.00010 -0.00001 -0.00010 2.09714 A7 2.09817 -0.00001 -0.00022 0.00015 -0.00007 2.09811 A8 2.09460 0.00005 0.00008 0.00038 0.00046 2.09505 A9 2.09041 -0.00004 0.00014 -0.00053 -0.00039 2.09002 A10 2.09865 0.00010 0.00019 0.00061 0.00079 2.09944 A11 2.10892 -0.00011 0.00022 -0.00172 -0.00150 2.10741 A12 2.07552 0.00001 -0.00043 0.00110 0.00067 2.07619 A13 2.08338 -0.00013 -0.00017 -0.00100 -0.00116 2.08222 A14 2.10974 -0.00025 -0.00008 -0.00024 -0.00031 2.10943 A15 2.09003 0.00038 0.00018 0.00123 0.00142 2.09145 A16 2.10031 0.00007 0.00004 0.00069 0.00073 2.10104 A17 2.09439 -0.00009 0.00001 -0.00091 -0.00090 2.09349 A18 2.08849 0.00002 -0.00005 0.00021 0.00016 2.08866 A19 2.12777 -0.00016 -0.00073 -0.00011 -0.00084 2.12694 A20 2.04830 0.00010 0.00105 -0.00233 -0.00127 2.04703 A21 2.00980 0.00000 -0.00033 0.00106 0.00074 2.01054 A22 2.04415 0.00022 0.00023 0.00104 0.00128 2.04543 A23 1.99224 0.00009 0.00037 0.00004 0.00042 1.99265 A24 2.09253 0.00002 0.00037 -0.00113 -0.00076 2.09177 A25 2.06830 0.00023 -0.00029 0.00165 0.00137 2.06966 A26 2.01692 -0.00007 0.00009 0.00016 0.00024 2.01717 A27 2.01082 0.00008 -0.00078 0.00196 0.00118 2.01200 A28 2.02341 -0.00022 0.00051 -0.00186 -0.00136 2.02206 D1 0.00225 -0.00003 0.00033 -0.00107 -0.00074 0.00151 D2 3.13783 -0.00004 -0.00039 -0.00052 -0.00091 3.13692 D3 -3.13381 0.00000 0.00065 -0.00047 0.00018 -3.13362 D4 0.00177 -0.00001 -0.00007 0.00009 0.00002 0.00179 D5 0.00811 0.00000 -0.00011 -0.00005 -0.00016 0.00795 D6 -3.13406 0.00000 0.00058 -0.00090 -0.00032 -3.13438 D7 -3.13900 -0.00002 -0.00044 -0.00065 -0.00108 -3.14008 D8 0.00201 -0.00003 0.00026 -0.00150 -0.00124 0.00077 D9 -0.00596 0.00003 -0.00044 0.00125 0.00081 -0.00515 D10 3.13147 -0.00001 -0.00069 0.00045 -0.00024 3.13123 D11 -3.14154 0.00004 0.00028 0.00070 0.00098 -3.14056 D12 -0.00411 0.00000 0.00003 -0.00010 -0.00007 -0.00418 D13 -0.00067 0.00000 0.00034 -0.00031 0.00003 -0.00065 D14 3.12558 -0.00005 -0.00148 -0.00135 -0.00283 3.12275 D15 -3.13811 0.00003 0.00059 0.00049 0.00107 -3.13703 D16 -0.01186 -0.00001 -0.00123 -0.00056 -0.00178 -0.01364 D17 0.01092 -0.00002 -0.00012 -0.00082 -0.00094 0.00999 D18 -3.12137 0.00009 0.00409 0.00007 0.00416 -3.11720 D19 -3.11562 0.00002 0.00166 0.00023 0.00189 -3.11373 D20 0.03527 0.00013 0.00587 0.00112 0.00699 0.04226 D21 -0.01465 0.00002 0.00001 0.00100 0.00101 -0.01364 D22 3.12752 0.00003 -0.00069 0.00185 0.00116 3.12869 D23 3.11775 -0.00009 -0.00416 0.00011 -0.00405 3.11370 D24 -0.02326 -0.00008 -0.00485 0.00096 -0.00389 -0.02716 D25 0.88579 -0.00034 -0.01267 -0.00987 -0.02254 0.86325 D26 -0.31693 0.00014 -0.01282 -0.00669 -0.01951 -0.33644 D27 -2.73855 -0.00014 -0.01441 -0.00513 -0.01954 -2.75808 D28 -2.24647 -0.00023 -0.00843 -0.00897 -0.01740 -2.26387 D29 2.83400 0.00025 -0.00858 -0.00578 -0.01437 2.81963 D30 0.41238 -0.00003 -0.01017 -0.00422 -0.01440 0.39799 D31 2.64191 0.00003 -0.00124 0.00236 0.00112 2.64303 D32 -0.01797 0.00003 -0.00272 0.00590 0.00318 -0.01479 D33 -0.00801 -0.00011 0.00068 -0.00246 -0.00178 -0.00980 D34 -2.66789 -0.00011 -0.00079 0.00107 0.00028 -2.66761 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.041741 0.001800 NO RMS Displacement 0.009715 0.001200 NO Predicted change in Energy=-8.766950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954594 1.104163 0.423483 2 6 0 -1.434797 -0.126186 -0.030826 3 6 0 -0.536007 -1.096079 -0.484511 4 6 0 0.833860 -0.835537 -0.489865 5 6 0 1.319983 0.399657 -0.041686 6 6 0 0.417028 1.363910 0.422408 7 6 0 2.780238 0.703490 -0.070766 8 6 0 3.599332 0.479399 -1.279136 9 8 0 3.684953 -0.412805 -0.157900 10 1 0 -1.646282 1.859695 0.784342 11 1 0 -2.501337 -0.330400 -0.026148 12 1 0 -0.902970 -2.058230 -0.829910 13 1 0 1.540678 -1.588620 -0.823892 14 1 0 0.788629 2.319847 0.782836 15 1 0 3.104905 1.489418 0.613090 16 1 0 4.480507 1.094908 -1.458943 17 1 0 3.118385 0.067441 -2.165978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396693 0.000000 3 C 2.416761 1.397979 0.000000 4 C 2.791990 2.420888 1.394434 0.000000 5 C 2.426193 2.804540 2.424463 1.401030 0.000000 6 C 1.396000 2.419724 2.789682 2.417345 1.400177 7 C 3.788640 4.296100 3.795671 2.516473 1.491812 8 C 4.901784 5.221827 4.496065 3.162253 2.594817 9 O 4.915749 5.129341 4.288361 2.901316 2.503334 10 H 1.086039 2.157070 3.402837 3.878013 3.407750 11 H 2.156978 1.085925 2.158444 3.404958 3.890464 12 H 3.402115 2.157352 1.086138 2.151090 3.406468 13 H 3.877294 3.408976 2.161110 1.085495 2.147975 14 H 2.155423 3.404225 3.876775 3.402684 2.156224 15 H 4.082145 4.861451 4.598453 3.432138 2.191406 16 H 5.751864 6.206562 5.560158 4.238368 3.532833 17 H 4.936523 5.032676 4.187564 2.973848 2.803076 6 7 8 9 10 6 C 0.000000 7 C 2.502826 0.000000 8 C 3.715464 1.476919 0.000000 9 O 3.764679 1.439519 1.435455 0.000000 10 H 2.152683 4.654256 5.803415 5.871468 0.000000 11 H 3.404224 5.382003 6.280440 6.188241 2.486872 12 H 3.875788 4.665771 5.187687 4.920168 4.302146 13 H 3.396069 2.712467 2.953305 2.534561 4.963266 14 H 1.087111 2.703285 3.941958 4.091584 2.478010 15 H 2.697554 1.091215 2.201162 2.132916 4.768670 16 H 4.485946 2.229610 1.089794 2.144486 6.569229 17 H 3.959533 2.215585 1.089729 2.141031 5.883758 11 12 13 14 15 11 H 0.000000 12 H 2.487208 0.000000 13 H 4.307830 2.488370 0.000000 14 H 4.301412 4.962863 4.292233 0.000000 15 H 5.928771 5.543566 3.739792 2.466488 0.000000 16 H 7.268463 6.270549 4.030783 4.489545 2.518181 17 H 6.026477 4.740764 2.651960 4.381393 3.121765 16 17 16 H 0.000000 17 H 1.846880 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156697 -1.018191 -0.053057 2 6 0 2.589557 0.309248 -0.088947 3 6 0 1.653423 1.345391 -0.022577 4 6 0 0.292580 1.056519 0.072852 5 6 0 -0.147126 -0.273399 0.102179 6 6 0 0.794758 -1.307946 0.046849 7 6 0 -1.601683 -0.597083 0.172856 8 6 0 -2.583738 0.023443 -0.739177 9 8 0 -2.487328 0.441282 0.630730 10 1 0 2.878654 -1.828347 -0.096704 11 1 0 3.649173 0.535238 -0.162279 12 1 0 1.984897 2.379560 -0.040338 13 1 0 -0.440477 1.854070 0.142438 14 1 0 0.461010 -2.341983 0.081368 15 1 0 -1.838486 -1.589328 0.560315 16 1 0 -3.493635 -0.514729 -1.003959 17 1 0 -2.229316 0.747371 -1.472542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431639 1.1184781 0.9463989 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2867504810 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2758306266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.156697 -1.018191 -0.053057 2 C 2 1.9255 1.100 2.589557 0.309248 -0.088947 3 C 3 1.9255 1.100 1.653423 1.345391 -0.022577 4 C 4 1.9255 1.100 0.292580 1.056519 0.072852 5 C 5 1.9255 1.100 -0.147126 -0.273399 0.102179 6 C 6 1.9255 1.100 0.794758 -1.307946 0.046849 7 C 7 1.9255 1.100 -1.601683 -0.597083 0.172856 8 C 8 1.9255 1.100 -2.583738 0.023443 -0.739177 9 O 9 1.7500 1.100 -2.487328 0.441282 0.630730 10 H 10 1.4430 1.100 2.878654 -1.828347 -0.096704 11 H 11 1.4430 1.100 3.649173 0.535238 -0.162279 12 H 12 1.4430 1.100 1.984897 2.379560 -0.040338 13 H 13 1.4430 1.100 -0.440477 1.854070 0.142438 14 H 14 1.4430 1.100 0.461010 -2.341983 0.081368 15 H 15 1.4430 1.100 -1.838486 -1.589328 0.560315 16 H 16 1.4430 1.100 -3.493635 -0.514729 -1.003959 17 H 17 1.4430 1.100 -2.229316 0.747371 -1.472542 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003049 0.000019 -0.000449 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=124037140. 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. Inv3: Mode=1 IEnd= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1429. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1091 514. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1429. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1410 807. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873172800 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000054940 -0.000063986 -0.000010379 2 6 0.000000759 0.000055598 -0.000016989 3 6 0.000028766 -0.000005892 0.000023106 4 6 0.000011375 -0.000040812 -0.000060862 5 6 -0.000076373 0.000139801 0.000102166 6 6 0.000052496 -0.000017221 -0.000019846 7 6 -0.000192089 0.000245526 -0.000046614 8 6 -0.000054161 -0.000204111 0.000342863 9 8 0.000223784 -0.000116327 -0.000148588 10 1 0.000000236 0.000002439 -0.000002114 11 1 0.000005799 -0.000020735 0.000011665 12 1 -0.000007097 -0.000008931 -0.000001692 13 1 0.000026680 -0.000004227 0.000015560 14 1 0.000004945 -0.000008744 -0.000004540 15 1 0.000002429 -0.000010711 -0.000010247 16 1 0.000006882 0.000027848 -0.000094181 17 1 0.000020509 0.000030486 -0.000079309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342863 RMS 0.000091109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303790 RMS 0.000048982 Search for a local minimum. Step number 9 out of a maximum of 90 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 7 8 9 DE= -1.16D-05 DEPred=-8.77D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 2.2679D+00 1.3940D-01 Trust test= 1.32D+00 RLast= 4.65D-02 DXMaxT set to 1.35D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00265 0.01600 0.01950 0.02071 0.02100 Eigenvalues --- 0.02115 0.02158 0.02166 0.02192 0.02237 Eigenvalues --- 0.02474 0.03065 0.05079 0.12413 0.15305 Eigenvalues --- 0.15882 0.16000 0.16005 0.16031 0.16092 Eigenvalues --- 0.16110 0.16554 0.19059 0.22014 0.22040 Eigenvalues --- 0.23076 0.25547 0.30042 0.31753 0.34555 Eigenvalues --- 0.34992 0.35086 0.35171 0.35187 0.35197 Eigenvalues --- 0.35477 0.35697 0.35855 0.39985 0.41749 Eigenvalues --- 0.42017 0.45202 0.46173 0.46249 0.46901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.31044583D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27004 -0.23842 -0.00462 -0.02700 Iteration 1 RMS(Cart)= 0.00348059 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 -0.00003 -0.00009 -0.00004 -0.00013 2.63923 R2 2.63806 0.00004 0.00007 0.00008 0.00015 2.63821 R3 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R4 2.64180 0.00001 0.00010 0.00000 0.00010 2.64189 R5 2.05210 0.00000 -0.00001 0.00000 -0.00001 2.05209 R6 2.63510 -0.00001 -0.00012 0.00001 -0.00011 2.63499 R7 2.05250 0.00001 -0.00001 0.00003 0.00003 2.05253 R8 2.64756 0.00003 0.00001 0.00018 0.00018 2.64775 R9 2.05129 0.00001 0.00005 0.00001 0.00007 2.05136 R10 2.64595 -0.00006 -0.00002 -0.00017 -0.00019 2.64576 R11 2.81912 0.00000 -0.00031 0.00019 -0.00011 2.81900 R12 2.05434 -0.00001 0.00000 -0.00002 -0.00001 2.05433 R13 2.79097 -0.00006 -0.00006 -0.00011 -0.00017 2.79080 R14 2.72030 0.00030 0.00041 0.00088 0.00130 2.72159 R15 2.06210 -0.00002 -0.00010 -0.00001 -0.00011 2.06199 R16 2.71262 -0.00013 -0.00078 -0.00021 -0.00100 2.71162 R17 2.05941 0.00004 0.00010 0.00008 0.00018 2.05959 R18 2.05929 0.00004 0.00009 0.00008 0.00018 2.05947 A1 2.09609 0.00000 -0.00001 0.00004 0.00002 2.09611 A2 2.09663 0.00001 0.00015 -0.00002 0.00012 2.09675 A3 2.09045 -0.00001 -0.00013 -0.00001 -0.00015 2.09031 A4 2.08940 0.00001 -0.00009 0.00007 -0.00002 2.08938 A5 2.09663 0.00001 0.00009 0.00002 0.00011 2.09674 A6 2.09714 -0.00001 0.00000 -0.00009 -0.00009 2.09705 A7 2.09811 0.00000 0.00005 -0.00005 0.00000 2.09811 A8 2.09505 -0.00001 0.00007 -0.00010 -0.00002 2.09503 A9 2.09002 0.00001 -0.00013 0.00015 0.00003 2.09004 A10 2.09944 -0.00002 0.00011 -0.00009 0.00002 2.09946 A11 2.10741 0.00003 -0.00029 0.00016 -0.00013 2.10728 A12 2.07619 -0.00001 0.00018 -0.00007 0.00011 2.07630 A13 2.08222 0.00003 -0.00018 0.00015 -0.00003 2.08219 A14 2.10943 -0.00011 -0.00011 -0.00031 -0.00043 2.10899 A15 2.09145 0.00009 0.00030 0.00016 0.00046 2.09191 A16 2.10104 -0.00002 0.00014 -0.00012 0.00001 2.10105 A17 2.09349 0.00002 -0.00020 0.00021 0.00001 2.09350 A18 2.08866 0.00000 0.00006 -0.00009 -0.00003 2.08863 A19 2.12694 -0.00003 -0.00010 -0.00003 -0.00014 2.12680 A20 2.04703 0.00007 -0.00043 0.00029 -0.00014 2.04689 A21 2.01054 0.00001 0.00022 0.00004 0.00026 2.01080 A22 2.04543 0.00003 0.00027 0.00005 0.00032 2.04575 A23 1.99265 -0.00001 0.00002 -0.00024 -0.00022 1.99243 A24 2.09177 0.00006 -0.00026 0.00038 0.00011 2.09189 A25 2.06966 0.00002 0.00037 -0.00020 0.00017 2.06984 A26 2.01717 -0.00005 0.00006 0.00028 0.00033 2.01750 A27 2.01200 0.00002 0.00033 0.00039 0.00073 2.01273 A28 2.02206 -0.00010 -0.00038 -0.00060 -0.00098 2.02107 D1 0.00151 0.00001 -0.00026 0.00073 0.00047 0.00198 D2 3.13692 0.00000 -0.00017 0.00006 -0.00011 3.13681 D3 -3.13362 0.00000 -0.00005 0.00035 0.00030 -3.13332 D4 0.00179 -0.00001 0.00005 -0.00032 -0.00028 0.00151 D5 0.00795 -0.00001 0.00000 -0.00029 -0.00029 0.00765 D6 -3.13438 0.00000 -0.00014 -0.00012 -0.00026 -3.13464 D7 -3.14008 0.00000 -0.00022 0.00009 -0.00012 -3.14021 D8 0.00077 0.00000 -0.00035 0.00026 -0.00009 0.00069 D9 -0.00515 -0.00001 0.00027 -0.00063 -0.00036 -0.00551 D10 3.13123 0.00000 0.00009 -0.00019 -0.00010 3.13112 D11 -3.14056 0.00000 0.00017 0.00004 0.00021 -3.14035 D12 -0.00418 0.00001 -0.00001 0.00048 0.00047 -0.00371 D13 -0.00065 0.00000 -0.00001 0.00009 0.00008 -0.00056 D14 3.12275 0.00000 -0.00037 0.00005 -0.00032 3.12243 D15 -3.13703 0.00000 0.00017 -0.00035 -0.00018 -3.13721 D16 -0.01364 0.00000 -0.00020 -0.00039 -0.00058 -0.01422 D17 0.00999 0.00000 -0.00026 0.00035 0.00009 0.01008 D18 -3.11720 0.00001 0.00039 0.00031 0.00071 -3.11650 D19 -3.11373 0.00000 0.00011 0.00039 0.00050 -3.11324 D20 0.04226 0.00001 0.00076 0.00035 0.00111 0.04337 D21 -0.01364 0.00000 0.00026 -0.00025 0.00001 -0.01363 D22 3.12869 0.00000 0.00040 -0.00042 -0.00003 3.12866 D23 3.11370 -0.00001 -0.00038 -0.00022 -0.00060 3.11310 D24 -0.02716 -0.00001 -0.00025 -0.00039 -0.00064 -0.02780 D25 0.86325 -0.00007 -0.00725 -0.00021 -0.00747 0.85578 D26 -0.33644 0.00004 -0.00654 -0.00005 -0.00659 -0.34303 D27 -2.75808 -0.00003 -0.00631 -0.00007 -0.00638 -2.76446 D28 -2.26387 -0.00005 -0.00660 -0.00025 -0.00685 -2.27071 D29 2.81963 0.00005 -0.00588 -0.00009 -0.00597 2.81366 D30 0.39799 -0.00002 -0.00565 -0.00011 -0.00576 0.39223 D31 2.64303 -0.00004 0.00034 -0.00063 -0.00029 2.64274 D32 -0.01479 0.00003 0.00106 0.00049 0.00155 -0.01324 D33 -0.00980 -0.00006 -0.00061 -0.00078 -0.00138 -0.01118 D34 -2.66761 0.00001 0.00012 0.00034 0.00046 -2.66715 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014382 0.001800 NO RMS Displacement 0.003480 0.001200 NO Predicted change in Energy=-7.793060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955134 1.103435 0.425402 2 6 0 -1.434670 -0.126295 -0.031066 3 6 0 -0.535317 -1.094945 -0.486443 4 6 0 0.834323 -0.833516 -0.491690 5 6 0 1.319804 0.401348 -0.041605 6 6 0 0.416388 1.364139 0.424315 7 6 0 2.779830 0.705896 -0.071623 8 6 0 3.599455 0.475612 -1.278358 9 8 0 3.685509 -0.410912 -0.153330 10 1 0 -1.647094 1.857954 0.787857 11 1 0 -2.501040 -0.331369 -0.026325 12 1 0 -0.901778 -2.056719 -0.833461 13 1 0 1.541495 -1.585849 -0.826775 14 1 0 0.787465 2.319715 0.786218 15 1 0 3.104096 1.494959 0.608709 16 1 0 4.480295 1.090786 -1.461494 17 1 0 3.118883 0.059830 -2.163733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396622 0.000000 3 C 2.416730 1.398030 0.000000 4 C 2.791952 2.420882 1.394377 0.000000 5 C 2.426183 2.804576 2.424510 1.401127 0.000000 6 C 1.396081 2.419749 2.789680 2.417317 1.400074 7 C 3.788803 4.296068 3.795432 2.516196 1.491753 8 C 4.903187 5.221154 4.493342 3.158895 2.594587 9 O 4.915664 5.129542 4.288851 2.902128 2.503760 10 H 1.086040 2.157082 3.402867 3.877975 3.407667 11 H 2.156976 1.085920 2.158430 3.404903 3.890495 12 H 3.402082 2.157395 1.086152 2.151065 3.406546 13 H 3.877287 3.408961 2.161010 1.085532 2.148160 14 H 2.155499 3.404233 3.876767 3.402662 2.156109 15 H 4.082186 4.861911 4.599162 3.432863 2.191482 16 H 5.753644 6.205983 5.557384 4.235158 3.532720 17 H 4.938658 5.031676 4.183299 2.968671 2.802989 6 7 8 9 10 6 C 0.000000 7 C 2.503017 0.000000 8 C 3.717592 1.476829 0.000000 9 O 3.764523 1.440205 1.434928 0.000000 10 H 2.152667 4.654418 5.805721 5.871137 0.000000 11 H 3.404293 5.381966 6.279717 6.188364 2.487017 12 H 3.875801 4.665478 5.183795 4.920820 4.302190 13 H 3.396104 2.712162 2.947668 2.535902 4.963257 14 H 1.087105 2.703668 3.945944 4.091178 2.477964 15 H 2.697200 1.091156 2.201244 2.133329 4.768403 16 H 4.488467 2.229678 1.089889 2.144312 6.572140 17 H 3.962662 2.215690 1.089823 2.141118 5.887247 11 12 13 14 15 11 H 0.000000 12 H 2.487155 0.000000 13 H 4.307729 2.488242 0.000000 14 H 4.301481 4.962870 4.292288 0.000000 15 H 5.929274 5.544484 3.740817 2.465463 0.000000 16 H 7.267824 6.266412 4.025393 4.494381 2.518536 17 H 6.025370 4.734461 2.642701 4.386889 3.121899 16 17 16 H 0.000000 17 H 1.846470 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157667 -1.017176 -0.052840 2 6 0 2.589348 0.310594 -0.087968 3 6 0 1.652206 1.345898 -0.021673 4 6 0 0.291601 1.055765 0.072479 5 6 0 -0.146989 -0.274648 0.100700 6 6 0 0.795821 -1.308228 0.045671 7 6 0 -1.601443 -0.599014 0.169105 8 6 0 -2.583480 0.028386 -0.738087 9 8 0 -2.487542 0.436717 0.634166 10 1 0 2.880284 -1.826763 -0.096142 11 1 0 3.648808 0.537668 -0.160108 12 1 0 1.982786 2.380379 -0.038749 13 1 0 -0.442119 1.852735 0.142292 14 1 0 0.462963 -2.342572 0.079360 15 1 0 -1.838387 -1.593703 0.549988 16 1 0 -3.493359 -0.507833 -1.007245 17 1 0 -2.229029 0.756886 -1.467035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3435424 1.1184904 0.9464372 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2904229499 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2794998147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.157667 -1.017176 -0.052840 2 C 2 1.9255 1.100 2.589348 0.310594 -0.087968 3 C 3 1.9255 1.100 1.652206 1.345898 -0.021673 4 C 4 1.9255 1.100 0.291601 1.055765 0.072479 5 C 5 1.9255 1.100 -0.146989 -0.274648 0.100700 6 C 6 1.9255 1.100 0.795821 -1.308228 0.045671 7 C 7 1.9255 1.100 -1.601443 -0.599014 0.169105 8 C 8 1.9255 1.100 -2.583480 0.028386 -0.738087 9 O 9 1.7500 1.100 -2.487542 0.436717 0.634166 10 H 10 1.4430 1.100 2.880284 -1.826763 -0.096142 11 H 11 1.4430 1.100 3.648808 0.537668 -0.160108 12 H 12 1.4430 1.100 1.982786 2.380379 -0.038749 13 H 13 1.4430 1.100 -0.442119 1.852735 0.142292 14 H 14 1.4430 1.100 0.462963 -2.342572 0.079360 15 H 15 1.4430 1.100 -1.838387 -1.593703 0.549988 16 H 16 1.4430 1.100 -3.493359 -0.507833 -1.007245 17 H 17 1.4430 1.100 -2.229029 0.756886 -1.467035 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001038 0.000011 -0.000161 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=124043230. 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. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1386 38. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1435 863. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873174162 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000020518 -0.000018583 -0.000015568 2 6 0.000008376 0.000014185 0.000019959 3 6 0.000022515 -0.000006436 0.000000313 4 6 -0.000002229 -0.000048495 -0.000017368 5 6 -0.000031504 0.000030308 0.000023394 6 6 0.000027219 0.000009272 -0.000005371 7 6 -0.000091328 0.000093282 -0.000028247 8 6 0.000023498 0.000014271 0.000092688 9 8 0.000055247 -0.000086727 -0.000010881 10 1 -0.000007324 -0.000005070 -0.000006362 11 1 0.000000429 -0.000007380 0.000001811 12 1 -0.000002742 -0.000003192 0.000008552 13 1 0.000010198 0.000010077 0.000014104 14 1 0.000000655 -0.000004047 -0.000004691 15 1 0.000012785 -0.000004163 -0.000006574 16 1 -0.000011596 0.000012769 -0.000046963 17 1 0.000006320 -0.000000071 -0.000018795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093282 RMS 0.000031283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103177 RMS 0.000015791 Search for a local minimum. Step number 10 out of a maximum of 90 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 7 8 9 10 DE= -1.36D-06 DEPred=-7.79D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 2.2679D+00 4.9267D-02 Trust test= 1.75D+00 RLast= 1.64D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.01604 0.01962 0.02073 0.02099 Eigenvalues --- 0.02121 0.02158 0.02164 0.02198 0.02248 Eigenvalues --- 0.02407 0.03046 0.04972 0.12248 0.15125 Eigenvalues --- 0.15572 0.16000 0.16005 0.16015 0.16038 Eigenvalues --- 0.16120 0.16554 0.19631 0.22027 0.22049 Eigenvalues --- 0.22792 0.25399 0.28594 0.31237 0.34568 Eigenvalues --- 0.34991 0.35098 0.35172 0.35187 0.35200 Eigenvalues --- 0.35440 0.35693 0.35832 0.38993 0.41767 Eigenvalues --- 0.42093 0.45141 0.46155 0.46254 0.46891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.36749002D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26437 -0.31784 0.05813 -0.00988 0.00521 Iteration 1 RMS(Cart)= 0.00035407 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63923 -0.00002 -0.00002 -0.00003 -0.00005 2.63918 R2 2.63821 0.00001 0.00003 0.00001 0.00004 2.63825 R3 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R4 2.64189 0.00001 0.00001 0.00003 0.00004 2.64193 R5 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R6 2.63499 -0.00001 0.00000 -0.00002 -0.00002 2.63497 R7 2.05253 0.00000 0.00001 -0.00001 0.00000 2.05253 R8 2.64775 0.00002 0.00005 0.00001 0.00006 2.64781 R9 2.05136 -0.00001 0.00000 -0.00003 -0.00002 2.05133 R10 2.64576 -0.00002 -0.00005 -0.00002 -0.00007 2.64569 R11 2.81900 0.00000 0.00005 -0.00005 0.00000 2.81900 R12 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R13 2.79080 -0.00002 -0.00006 -0.00003 -0.00009 2.79071 R14 2.72159 0.00010 0.00027 0.00015 0.00043 2.72202 R15 2.06199 -0.00001 -0.00001 -0.00002 -0.00002 2.06196 R16 2.71162 0.00001 -0.00014 0.00004 -0.00010 2.71152 R17 2.05959 0.00000 0.00004 0.00000 0.00003 2.05963 R18 2.05947 0.00001 0.00003 0.00003 0.00006 2.05953 A1 2.09611 0.00000 0.00001 -0.00002 -0.00001 2.09610 A2 2.09675 0.00000 0.00001 -0.00003 -0.00001 2.09673 A3 2.09031 0.00001 -0.00002 0.00004 0.00002 2.09033 A4 2.08938 0.00001 0.00001 0.00004 0.00005 2.08943 A5 2.09674 -0.00001 0.00002 -0.00004 -0.00002 2.09672 A6 2.09705 0.00000 -0.00002 -0.00001 -0.00003 2.09702 A7 2.09811 0.00000 -0.00001 0.00000 0.00000 2.09810 A8 2.09503 -0.00001 -0.00002 -0.00005 -0.00007 2.09496 A9 2.09004 0.00001 0.00003 0.00005 0.00007 2.09011 A10 2.09946 -0.00002 -0.00001 -0.00008 -0.00009 2.09937 A11 2.10728 0.00002 -0.00001 0.00015 0.00014 2.10742 A12 2.07630 0.00000 0.00002 -0.00008 -0.00006 2.07624 A13 2.08219 0.00002 0.00002 0.00010 0.00012 2.08230 A14 2.10899 -0.00001 -0.00008 -0.00002 -0.00010 2.10889 A15 2.09191 -0.00001 0.00006 -0.00008 -0.00002 2.09189 A16 2.10105 -0.00001 -0.00002 -0.00005 -0.00006 2.10099 A17 2.09350 0.00001 0.00003 0.00005 0.00008 2.09358 A18 2.08863 0.00000 -0.00002 0.00000 -0.00002 2.08861 A19 2.12680 0.00003 0.00001 0.00011 0.00012 2.12692 A20 2.04689 0.00000 0.00000 -0.00008 -0.00008 2.04681 A21 2.01080 0.00000 0.00004 0.00006 0.00010 2.01090 A22 2.04575 -0.00002 0.00003 -0.00005 -0.00003 2.04572 A23 1.99243 0.00000 -0.00007 -0.00012 -0.00019 1.99224 A24 2.09189 0.00003 0.00007 0.00007 0.00014 2.09202 A25 2.06984 0.00001 -0.00001 0.00007 0.00006 2.06990 A26 2.01750 0.00002 0.00007 0.00028 0.00035 2.01785 A27 2.01273 -0.00002 0.00017 -0.00020 -0.00003 2.01270 A28 2.02107 -0.00004 -0.00021 -0.00016 -0.00037 2.02070 D1 0.00198 0.00000 0.00016 -0.00035 -0.00019 0.00179 D2 3.13681 0.00000 0.00002 -0.00009 -0.00007 3.13674 D3 -3.13332 0.00000 0.00006 -0.00015 -0.00009 -3.13341 D4 0.00151 0.00000 -0.00009 0.00012 0.00003 0.00154 D5 0.00765 0.00000 -0.00008 0.00022 0.00014 0.00780 D6 -3.13464 0.00000 -0.00007 0.00022 0.00015 -3.13448 D7 -3.14021 0.00000 0.00003 0.00002 0.00004 -3.14016 D8 0.00069 0.00000 0.00003 0.00002 0.00005 0.00074 D9 -0.00551 0.00000 -0.00013 0.00023 0.00010 -0.00541 D10 3.13112 0.00000 -0.00003 0.00012 0.00009 3.13122 D11 -3.14035 0.00000 0.00002 -0.00004 -0.00002 -3.14036 D12 -0.00371 0.00000 0.00012 -0.00014 -0.00002 -0.00373 D13 -0.00056 0.00000 0.00000 0.00003 0.00003 -0.00053 D14 3.12243 0.00000 0.00002 -0.00009 -0.00008 3.12235 D15 -3.13721 0.00000 -0.00010 0.00014 0.00004 -3.13717 D16 -0.01422 0.00000 -0.00009 0.00001 -0.00007 -0.01429 D17 0.01008 0.00000 0.00008 -0.00016 -0.00007 0.01001 D18 -3.11650 0.00000 -0.00003 0.00004 0.00001 -3.11648 D19 -3.11324 0.00000 0.00007 -0.00004 0.00003 -3.11321 D20 0.04337 0.00000 -0.00004 0.00016 0.00012 0.04349 D21 -0.01363 0.00000 -0.00005 0.00004 -0.00001 -0.01364 D22 3.12866 0.00000 -0.00006 0.00003 -0.00002 3.12864 D23 3.11310 0.00000 0.00006 -0.00016 -0.00010 3.11300 D24 -0.02780 0.00000 0.00006 -0.00017 -0.00011 -0.02791 D25 0.85578 0.00000 0.00048 -0.00008 0.00040 0.85618 D26 -0.34303 0.00001 0.00060 -0.00006 0.00053 -0.34249 D27 -2.76446 0.00000 0.00067 0.00016 0.00083 -2.76363 D28 -2.27071 0.00000 0.00037 0.00013 0.00049 -2.27022 D29 2.81366 0.00001 0.00049 0.00014 0.00062 2.81429 D30 0.39223 0.00000 0.00056 0.00037 0.00092 0.39315 D31 2.64274 -0.00001 -0.00007 -0.00020 -0.00027 2.64247 D32 -0.01324 0.00001 0.00034 -0.00011 0.00023 -0.01300 D33 -0.01118 -0.00002 -0.00027 -0.00047 -0.00074 -0.01192 D34 -2.66715 0.00000 0.00014 -0.00038 -0.00024 -2.66739 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-5.589777D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,10) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.398 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4001 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4918 -DE/DX = 0.0 ! ! R12 R(6,14) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4768 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4402 -DE/DX = 0.0001 ! ! R15 R(7,15) 1.0912 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4349 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0983 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1349 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7658 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7128 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1342 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2126 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0363 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.7505 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.29 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.7383 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.9633 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3005 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8364 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.8575 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3815 -DE/DX = 0.0 ! ! A17 A(1,6,14) 119.9488 -DE/DX = 0.0 ! ! A18 A(5,6,14) 119.6697 -DE/DX = 0.0 ! ! A19 A(5,7,8) 121.8565 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.2781 -DE/DX = 0.0 ! ! A21 A(5,7,15) 115.2103 -DE/DX = 0.0 ! ! A22 A(8,7,15) 117.2129 -DE/DX = 0.0 ! ! A23 A(9,7,15) 114.158 -DE/DX = 0.0 ! ! A24 A(7,8,16) 119.8563 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.593 -DE/DX = 0.0 ! ! A26 A(9,8,16) 115.5942 -DE/DX = 0.0 ! ! A27 A(9,8,17) 115.321 -DE/DX = 0.0 ! ! A28 A(16,8,17) 115.7989 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1133 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.7262 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.5261 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 0.0867 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4386 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -179.6014 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.9206 -DE/DX = 0.0 ! ! D8 D(10,1,6,14) 0.0394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3158 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.4002 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.9286 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.2126 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0322 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 178.9018 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.749 -DE/DX = 0.0 ! ! D16 D(12,3,4,13) -0.815 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5775 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.5622 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -178.3753 -DE/DX = 0.0 ! ! D20 D(13,4,5,7) 2.485 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.7808 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) 179.2591 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.3675 -DE/DX = 0.0 ! ! D24 D(7,5,6,14) -1.5926 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 49.0326 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) -19.654 -DE/DX = 0.0 ! ! D27 D(4,5,7,15) -158.3919 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -130.1024 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) 161.2111 -DE/DX = 0.0 ! ! D30 D(6,5,7,15) 22.4732 -DE/DX = 0.0 ! ! D31 D(5,7,8,16) 151.4178 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) -0.7584 -DE/DX = 0.0 ! ! D33 D(15,7,8,16) -0.6405 -DE/DX = 0.0 ! ! D34 D(15,7,8,17) -152.8166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955134 1.103435 0.425402 2 6 0 -1.434670 -0.126295 -0.031066 3 6 0 -0.535317 -1.094945 -0.486443 4 6 0 0.834323 -0.833516 -0.491690 5 6 0 1.319804 0.401348 -0.041605 6 6 0 0.416388 1.364139 0.424315 7 6 0 2.779830 0.705896 -0.071623 8 6 0 3.599455 0.475612 -1.278358 9 8 0 3.685509 -0.410912 -0.153330 10 1 0 -1.647094 1.857954 0.787857 11 1 0 -2.501040 -0.331369 -0.026325 12 1 0 -0.901778 -2.056719 -0.833461 13 1 0 1.541495 -1.585849 -0.826775 14 1 0 0.787465 2.319715 0.786218 15 1 0 3.104096 1.494959 0.608709 16 1 0 4.480295 1.090786 -1.461494 17 1 0 3.118883 0.059830 -2.163733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396622 0.000000 3 C 2.416730 1.398030 0.000000 4 C 2.791952 2.420882 1.394377 0.000000 5 C 2.426183 2.804576 2.424510 1.401127 0.000000 6 C 1.396081 2.419749 2.789680 2.417317 1.400074 7 C 3.788803 4.296068 3.795432 2.516196 1.491753 8 C 4.903187 5.221154 4.493342 3.158895 2.594587 9 O 4.915664 5.129542 4.288851 2.902128 2.503760 10 H 1.086040 2.157082 3.402867 3.877975 3.407667 11 H 2.156976 1.085920 2.158430 3.404903 3.890495 12 H 3.402082 2.157395 1.086152 2.151065 3.406546 13 H 3.877287 3.408961 2.161010 1.085532 2.148160 14 H 2.155499 3.404233 3.876767 3.402662 2.156109 15 H 4.082186 4.861911 4.599162 3.432863 2.191482 16 H 5.753644 6.205983 5.557384 4.235158 3.532720 17 H 4.938658 5.031676 4.183299 2.968671 2.802989 6 7 8 9 10 6 C 0.000000 7 C 2.503017 0.000000 8 C 3.717592 1.476829 0.000000 9 O 3.764523 1.440205 1.434928 0.000000 10 H 2.152667 4.654418 5.805721 5.871137 0.000000 11 H 3.404293 5.381966 6.279717 6.188364 2.487017 12 H 3.875801 4.665478 5.183795 4.920820 4.302190 13 H 3.396104 2.712162 2.947668 2.535902 4.963257 14 H 1.087105 2.703668 3.945944 4.091178 2.477964 15 H 2.697200 1.091156 2.201244 2.133329 4.768403 16 H 4.488467 2.229678 1.089889 2.144312 6.572140 17 H 3.962662 2.215690 1.089823 2.141118 5.887247 11 12 13 14 15 11 H 0.000000 12 H 2.487155 0.000000 13 H 4.307729 2.488242 0.000000 14 H 4.301481 4.962870 4.292288 0.000000 15 H 5.929274 5.544484 3.740817 2.465463 0.000000 16 H 7.267824 6.266412 4.025393 4.494381 2.518536 17 H 6.025370 4.734461 2.642701 4.386889 3.121899 16 17 16 H 0.000000 17 H 1.846470 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157667 -1.017176 -0.052840 2 6 0 2.589348 0.310594 -0.087968 3 6 0 1.652206 1.345898 -0.021673 4 6 0 0.291601 1.055765 0.072479 5 6 0 -0.146989 -0.274648 0.100700 6 6 0 0.795821 -1.308228 0.045671 7 6 0 -1.601443 -0.599014 0.169105 8 6 0 -2.583480 0.028386 -0.738087 9 8 0 -2.487542 0.436717 0.634166 10 1 0 2.880284 -1.826763 -0.096142 11 1 0 3.648808 0.537668 -0.160108 12 1 0 1.982786 2.380379 -0.038749 13 1 0 -0.442119 1.852735 0.142292 14 1 0 0.462963 -2.342572 0.079360 15 1 0 -1.838387 -1.593703 0.549988 16 1 0 -3.493359 -0.507833 -1.007245 17 1 0 -2.229029 0.756886 -1.467035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3435424 1.1184904 0.9464372 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16565 -10.24862 -10.24091 -10.20092 -10.19317 Alpha occ. eigenvalues -- -10.19256 -10.19235 -10.19123 -10.19028 -1.07405 Alpha occ. eigenvalues -- -0.85634 -0.76396 -0.74584 -0.67614 -0.64344 Alpha occ. eigenvalues -- -0.60763 -0.57849 -0.52553 -0.50045 -0.47304 Alpha occ. eigenvalues -- -0.44611 -0.44568 -0.41990 -0.39899 -0.38983 Alpha occ. eigenvalues -- -0.37371 -0.34788 -0.34179 -0.32355 -0.27886 Alpha occ. eigenvalues -- -0.25357 -0.24147 Alpha virt. eigenvalues -- -0.01084 -0.00461 0.09865 0.10694 0.11681 Alpha virt. eigenvalues -- 0.12066 0.13057 0.15856 0.16339 0.17219 Alpha virt. eigenvalues -- 0.18153 0.19773 0.21466 0.26655 0.26752 Alpha virt. eigenvalues -- 0.30284 0.32499 0.34631 0.35167 0.44600 Alpha virt. eigenvalues -- 0.50047 0.51486 0.53433 0.53872 0.54643 Alpha virt. eigenvalues -- 0.56268 0.57697 0.58994 0.59328 0.59575 Alpha virt. eigenvalues -- 0.61233 0.61559 0.62198 0.63997 0.65052 Alpha virt. eigenvalues -- 0.67231 0.69375 0.75674 0.78725 0.81070 Alpha virt. eigenvalues -- 0.81396 0.82055 0.83009 0.85292 0.86526 Alpha virt. eigenvalues -- 0.87948 0.89156 0.91085 0.92377 0.94479 Alpha virt. eigenvalues -- 0.94746 0.98183 1.01897 1.04251 1.09054 Alpha virt. eigenvalues -- 1.09497 1.15802 1.16928 1.21919 1.25220 Alpha virt. eigenvalues -- 1.28133 1.34019 1.37936 1.39969 1.40655 Alpha virt. eigenvalues -- 1.41544 1.42592 1.44529 1.47649 1.50563 Alpha virt. eigenvalues -- 1.52721 1.61456 1.71105 1.72863 1.76742 Alpha virt. eigenvalues -- 1.79807 1.83363 1.85945 1.87729 1.88418 Alpha virt. eigenvalues -- 1.92322 1.92704 1.95478 1.97011 1.98551 Alpha virt. eigenvalues -- 1.99952 2.04385 2.05413 2.07348 2.10333 Alpha virt. eigenvalues -- 2.13892 2.15262 2.21859 2.24619 2.28801 Alpha virt. eigenvalues -- 2.30131 2.30937 2.35149 2.36597 2.38153 Alpha virt. eigenvalues -- 2.38666 2.41065 2.43287 2.44866 2.46122 Alpha virt. eigenvalues -- 2.49400 2.51193 2.54669 2.57624 2.59713 Alpha virt. eigenvalues -- 2.61919 2.65187 2.67332 2.70053 2.72440 Alpha virt. eigenvalues -- 2.76017 2.76440 2.78739 2.83651 2.89319 Alpha virt. eigenvalues -- 2.91092 2.99168 3.04678 3.05625 3.19372 Alpha virt. eigenvalues -- 3.23870 3.24986 3.28634 3.32781 3.40942 Alpha virt. eigenvalues -- 3.41871 3.50759 3.52813 3.86883 3.89860 Alpha virt. eigenvalues -- 4.12866 4.15547 4.16088 4.32992 4.42673 Alpha virt. eigenvalues -- 4.43796 4.55708 4.84116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843282 0.545405 -0.030529 -0.043107 -0.014126 0.505572 2 C 0.545405 4.825842 0.540639 -0.040657 -0.033726 -0.042290 3 C -0.030529 0.540639 4.847241 0.507244 -0.022862 -0.043930 4 C -0.043107 -0.040657 0.507244 4.951475 0.526141 -0.050772 5 C -0.014126 -0.033726 -0.022862 0.526141 4.722122 0.507731 6 C 0.505572 -0.042290 -0.043930 -0.050772 0.507731 4.965459 7 C 0.006040 0.000374 0.006310 -0.046850 0.364363 -0.052926 8 C -0.000179 0.000024 -0.000115 -0.008339 -0.027920 0.002090 9 O -0.000063 -0.000003 0.000602 -0.001966 -0.028851 0.002211 10 H 0.369649 -0.040520 0.004504 0.000810 0.003226 -0.036223 11 H -0.040738 0.372358 -0.040874 0.004617 0.000637 0.004738 12 H 0.004381 -0.040813 0.370612 -0.038009 0.003533 0.000954 13 H 0.000125 0.004601 -0.040381 0.363712 -0.040874 0.006991 14 H -0.042408 0.004711 0.000325 0.005827 -0.048047 0.372300 15 H 0.000025 0.000004 -0.000114 0.005837 -0.044740 -0.005237 16 H 0.000000 0.000000 0.000009 0.000324 0.000336 0.000088 17 H 0.000009 -0.000005 -0.000344 0.003911 -0.000861 -0.000386 7 8 9 10 11 12 1 C 0.006040 -0.000179 -0.000063 0.369649 -0.040738 0.004381 2 C 0.000374 0.000024 -0.000003 -0.040520 0.372358 -0.040813 3 C 0.006310 -0.000115 0.000602 0.004504 -0.040874 0.370612 4 C -0.046850 -0.008339 -0.001966 0.000810 0.004617 -0.038009 5 C 0.364363 -0.027920 -0.028851 0.003226 0.000637 0.003533 6 C -0.052926 0.002090 0.002211 -0.036223 0.004738 0.000954 7 C 4.927478 0.290493 0.120615 -0.000163 0.000006 -0.000188 8 C 0.290493 4.860680 0.171235 0.000001 0.000000 0.000004 9 O 0.120615 0.171235 8.289101 0.000000 0.000000 0.000002 10 H -0.000163 0.000001 0.000000 0.609484 -0.005788 -0.000181 11 H 0.000006 0.000000 0.000000 -0.005788 0.611984 -0.005787 12 H -0.000188 0.000004 0.000002 -0.000181 -0.005787 0.610203 13 H -0.016774 0.001193 0.014486 0.000016 -0.000163 -0.005243 14 H -0.008424 0.000269 0.000032 -0.005642 -0.000173 0.000017 15 H 0.382111 -0.031951 -0.027980 -0.000004 0.000000 0.000002 16 H -0.018317 0.376326 -0.025573 0.000000 0.000000 0.000000 17 H -0.016994 0.377737 -0.032509 0.000000 0.000000 0.000001 13 14 15 16 17 1 C 0.000125 -0.042408 0.000025 0.000000 0.000009 2 C 0.004601 0.004711 0.000004 0.000000 -0.000005 3 C -0.040381 0.000325 -0.000114 0.000009 -0.000344 4 C 0.363712 0.005827 0.005837 0.000324 0.003911 5 C -0.040874 -0.048047 -0.044740 0.000336 -0.000861 6 C 0.006991 0.372300 -0.005237 0.000088 -0.000386 7 C -0.016774 -0.008424 0.382111 -0.018317 -0.016994 8 C 0.001193 0.000269 -0.031951 0.376326 0.377737 9 O 0.014486 0.000032 -0.027980 -0.025573 -0.032509 10 H 0.000016 -0.005642 -0.000004 0.000000 0.000000 11 H -0.000163 -0.000173 0.000000 0.000000 0.000000 12 H -0.005243 0.000017 0.000002 0.000000 0.000001 13 H 0.608286 -0.000148 0.000298 0.000108 -0.001005 14 H -0.000148 0.618145 0.005826 0.000000 -0.000012 15 H 0.000298 0.005826 0.598026 -0.001322 0.001593 16 H 0.000108 0.000000 -0.001322 0.586166 -0.044852 17 H -0.001005 -0.000012 0.001593 -0.044852 0.590434 Mulliken charges: 1 1 C -0.103338 2 C -0.095945 3 C -0.098338 4 C -0.140197 5 C 0.133919 6 C -0.136372 7 C 0.062848 8 C -0.011548 9 O -0.481339 10 H 0.100831 11 H 0.099183 12 H 0.100512 13 H 0.104769 14 H 0.097401 15 H 0.117626 16 H 0.126706 17 H 0.123281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002507 2 C 0.003238 3 C 0.002174 4 C -0.035428 5 C 0.133919 6 C -0.038972 7 C 0.180474 8 C 0.238440 9 O -0.481339 Electronic spatial extent (au): = 1223.1496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7447 Y= -1.2084 Z= -1.6534 Tot= 2.1791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9153 YY= -46.9395 ZZ= -54.9903 XY= 3.0812 XZ= 4.4410 YZ= -1.4845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3664 YY= 3.3422 ZZ= -4.7086 XY= 3.0812 XZ= 4.4410 YZ= -1.4845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3209 YYY= -0.0389 ZZZ= 0.3631 XYY= 0.2346 XXY= -7.6233 XXZ= -14.8234 XZZ= -8.4298 YZZ= 0.4441 YYZ= 0.8479 XYZ= 2.8607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1107.7270 YYYY= -307.9198 ZZZZ= -99.5325 XXXY= 19.9880 XXXZ= 31.5721 YYYX= 0.2914 YYYZ= -1.2476 ZZZX= 0.0643 ZZZY= -0.6106 XXYY= -235.0403 XXZZ= -223.4852 YYZZ= -77.2387 XXYZ= -4.6781 YYXZ= -2.2476 ZZXY= -0.7339 N-N= 4.052794998147D+02 E-N=-1.704758381344D+03 KE= 3.812159649572D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C8H8O1\SCAN-USER-1\21-Mar- 2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\R styrene oxide\\0,1\C,-0.9551340323,1.10343 50574,0.4254021229\C,-1.4346704938,-0.1262948052,-0.0310656649\C,-0.53 5317423,-1.0949449784,-0.4864425861\C,0.8343231645,-0.8335159083,-0.49 16904522\C,1.3198036968,0.4013481907,-0.0416052324\C,0.4163884463,1.36 413874,0.4243153188\C,2.7798301185,0.7058960026,-0.0716228568\C,3.5994 551743,0.4756115533,-1.2783575237\O,3.6855094562,-0.4109121429,-0.1533 296464\H,-1.6470940938,1.8579544977,0.7878570569\H,-2.5010399543,-0.33 13689556,-0.026324985\H,-0.901778264,-2.0567191747,-0.8334614888\H,1.5 414953492,-1.5858490207,-0.8267745708\H,0.7874651771,2.3197153154,0.78 62175983\H,3.1040957316,1.4949594889,0.6087094481\H,4.4802948667,1.090 7861163,-1.4614937699\H,3.1188830799,0.0598300234,-2.1637327681\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-384.8731742\RMSD=5.163e-09\RMSF=3.12 8e-05\Dipole=-0.3654748,0.6757044,-0.3806121\Quadrupole=0.1686191,1.04 78572,-1.2164762,3.7184275,-2.5910971,2.2923037\PG=C01 [X(C8H8O1)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 23 minutes 30.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 06:35:04 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------- R styrene oxide --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9551340323,1.1034350574,0.4254021229 C,0,-1.4346704938,-0.1262948052,-0.0310656649 C,0,-0.535317423,-1.0949449784,-0.4864425861 C,0,0.8343231645,-0.8335159083,-0.4916904522 C,0,1.3198036968,0.4013481907,-0.0416052324 C,0,0.4163884463,1.36413874,0.4243153188 C,0,2.7798301185,0.7058960026,-0.0716228568 C,0,3.5994551743,0.4756115533,-1.2783575237 O,0,3.6855094562,-0.4109121429,-0.1533296464 H,0,-1.6470940938,1.8579544977,0.7878570569 H,0,-2.5010399543,-0.3313689556,-0.026324985 H,0,-0.901778264,-2.0567191747,-0.8334614888 H,0,1.5414953492,-1.5858490207,-0.8267745708 H,0,0.7874651771,2.3197153154,0.7862175983 H,0,3.1040957316,1.4949594889,0.6087094481 H,0,4.4802948667,1.0907861163,-1.4614937699 H,0,3.1188830799,0.0598300234,-2.1637327681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0862 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4011 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4001 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4918 calculate D2E/DX2 analytically ! ! R12 R(6,14) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4768 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.4402 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4349 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0983 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.1349 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.7658 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7128 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.1342 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1519 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2126 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0363 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.7505 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.29 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.7383 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 118.9633 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3005 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.8364 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 119.8575 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3815 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 119.9488 calculate D2E/DX2 analytically ! ! A18 A(5,6,14) 119.6697 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 121.8565 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 117.2781 calculate D2E/DX2 analytically ! ! A21 A(5,7,15) 115.2103 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 117.2129 calculate D2E/DX2 analytically ! ! A23 A(9,7,15) 114.158 calculate D2E/DX2 analytically ! ! A24 A(7,8,16) 119.8563 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 118.593 calculate D2E/DX2 analytically ! ! A26 A(9,8,16) 115.5942 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 115.321 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 115.7989 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1133 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.7262 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -179.5261 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,11) 0.0867 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4386 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -179.6014 calculate D2E/DX2 analytically ! ! D7 D(10,1,6,5) -179.9206 calculate D2E/DX2 analytically ! ! D8 D(10,1,6,14) 0.0394 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3158 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.4002 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.9286 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) -0.2126 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0322 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 178.9018 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.749 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,13) -0.815 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.5775 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -178.5622 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) -178.3753 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,7) 2.485 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.7808 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,14) 179.2591 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.3675 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,14) -1.5926 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 49.0326 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,9) -19.654 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,15) -158.3919 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) -130.1024 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,9) 161.2111 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,15) 22.4732 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,16) 151.4178 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,17) -0.7584 calculate D2E/DX2 analytically ! ! D33 D(15,7,8,16) -0.6405 calculate D2E/DX2 analytically ! ! D34 D(15,7,8,17) -152.8166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955134 1.103435 0.425402 2 6 0 -1.434670 -0.126295 -0.031066 3 6 0 -0.535317 -1.094945 -0.486443 4 6 0 0.834323 -0.833516 -0.491690 5 6 0 1.319804 0.401348 -0.041605 6 6 0 0.416388 1.364139 0.424315 7 6 0 2.779830 0.705896 -0.071623 8 6 0 3.599455 0.475612 -1.278358 9 8 0 3.685509 -0.410912 -0.153330 10 1 0 -1.647094 1.857954 0.787857 11 1 0 -2.501040 -0.331369 -0.026325 12 1 0 -0.901778 -2.056719 -0.833461 13 1 0 1.541495 -1.585849 -0.826775 14 1 0 0.787465 2.319715 0.786218 15 1 0 3.104096 1.494959 0.608709 16 1 0 4.480295 1.090786 -1.461494 17 1 0 3.118883 0.059830 -2.163733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396622 0.000000 3 C 2.416730 1.398030 0.000000 4 C 2.791952 2.420882 1.394377 0.000000 5 C 2.426183 2.804576 2.424510 1.401127 0.000000 6 C 1.396081 2.419749 2.789680 2.417317 1.400074 7 C 3.788803 4.296068 3.795432 2.516196 1.491753 8 C 4.903187 5.221154 4.493342 3.158895 2.594587 9 O 4.915664 5.129542 4.288851 2.902128 2.503760 10 H 1.086040 2.157082 3.402867 3.877975 3.407667 11 H 2.156976 1.085920 2.158430 3.404903 3.890495 12 H 3.402082 2.157395 1.086152 2.151065 3.406546 13 H 3.877287 3.408961 2.161010 1.085532 2.148160 14 H 2.155499 3.404233 3.876767 3.402662 2.156109 15 H 4.082186 4.861911 4.599162 3.432863 2.191482 16 H 5.753644 6.205983 5.557384 4.235158 3.532720 17 H 4.938658 5.031676 4.183299 2.968671 2.802989 6 7 8 9 10 6 C 0.000000 7 C 2.503017 0.000000 8 C 3.717592 1.476829 0.000000 9 O 3.764523 1.440205 1.434928 0.000000 10 H 2.152667 4.654418 5.805721 5.871137 0.000000 11 H 3.404293 5.381966 6.279717 6.188364 2.487017 12 H 3.875801 4.665478 5.183795 4.920820 4.302190 13 H 3.396104 2.712162 2.947668 2.535902 4.963257 14 H 1.087105 2.703668 3.945944 4.091178 2.477964 15 H 2.697200 1.091156 2.201244 2.133329 4.768403 16 H 4.488467 2.229678 1.089889 2.144312 6.572140 17 H 3.962662 2.215690 1.089823 2.141118 5.887247 11 12 13 14 15 11 H 0.000000 12 H 2.487155 0.000000 13 H 4.307729 2.488242 0.000000 14 H 4.301481 4.962870 4.292288 0.000000 15 H 5.929274 5.544484 3.740817 2.465463 0.000000 16 H 7.267824 6.266412 4.025393 4.494381 2.518536 17 H 6.025370 4.734461 2.642701 4.386889 3.121899 16 17 16 H 0.000000 17 H 1.846470 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157667 -1.017176 -0.052840 2 6 0 2.589348 0.310594 -0.087968 3 6 0 1.652206 1.345898 -0.021673 4 6 0 0.291601 1.055765 0.072479 5 6 0 -0.146989 -0.274648 0.100700 6 6 0 0.795821 -1.308228 0.045671 7 6 0 -1.601443 -0.599014 0.169105 8 6 0 -2.583480 0.028386 -0.738087 9 8 0 -2.487542 0.436717 0.634166 10 1 0 2.880284 -1.826763 -0.096142 11 1 0 3.648808 0.537668 -0.160108 12 1 0 1.982786 2.380379 -0.038749 13 1 0 -0.442119 1.852735 0.142292 14 1 0 0.462963 -2.342572 0.079360 15 1 0 -1.838387 -1.593703 0.549988 16 1 0 -3.493359 -0.507833 -1.007245 17 1 0 -2.229029 0.756886 -1.467035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3435424 1.1184904 0.9464372 Standard basis: 6-31G(d,p) (6D, 7F) There are 175 symmetry adapted cartesian basis functions of A symmetry. There are 175 symmetry adapted basis functions of A symmetry. 175 basis functions, 308 primitive gaussians, 175 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2904229499 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 405.2794998147 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.157667 -1.017176 -0.052840 2 C 2 1.9255 1.100 2.589348 0.310594 -0.087968 3 C 3 1.9255 1.100 1.652206 1.345898 -0.021673 4 C 4 1.9255 1.100 0.291601 1.055765 0.072479 5 C 5 1.9255 1.100 -0.146989 -0.274648 0.100700 6 C 6 1.9255 1.100 0.795821 -1.308228 0.045671 7 C 7 1.9255 1.100 -1.601443 -0.599014 0.169105 8 C 8 1.9255 1.100 -2.583480 0.028386 -0.738087 9 O 9 1.7500 1.100 -2.487542 0.436717 0.634166 10 H 10 1.4430 1.100 2.880284 -1.826763 -0.096142 11 H 11 1.4430 1.100 3.648808 0.537668 -0.160108 12 H 12 1.4430 1.100 1.982786 2.380379 -0.038749 13 H 13 1.4430 1.100 -0.442119 1.852735 0.142292 14 H 14 1.4430 1.100 0.462963 -2.342572 0.079360 15 H 15 1.4430 1.100 -1.838387 -1.593703 0.549988 16 H 16 1.4430 1.100 -3.493359 -0.507833 -1.007245 17 H 17 1.4430 1.100 -2.229029 0.756886 -1.467035 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 175 RedAO= T EigKep= 4.67D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=124043230. 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. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1437 1289. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1435 863. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -384.873174162 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 175 NBasis= 175 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 175 NOA= 32 NOB= 32 NVA= 143 NVB= 143 **** Warning!!: The largest alpha MO coefficient is 0.11018125D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=124659529. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.53D-13 3.33D-08 XBig12= 1.30D+01 9.40D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.53D-13 3.33D-08 XBig12= 2.92D-02 7.74D-02. 3 vectors produced by pass 2 Test12= 1.53D-13 3.33D-08 XBig12= 9.64D-05 2.60D-03. 3 vectors produced by pass 3 Test12= 1.53D-13 3.33D-08 XBig12= 1.65D-07 9.42D-05. 3 vectors produced by pass 4 Test12= 1.53D-13 3.33D-08 XBig12= 3.57D-10 4.55D-06. 3 vectors produced by pass 5 Test12= 1.53D-13 3.33D-08 XBig12= 9.43D-13 3.55D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.7551 Anisotropy = 168.7152 XX= 17.1225 YX= 40.9488 ZX= 11.1458 XY= 41.5221 YY= 8.6033 ZY= -1.7859 XZ= 10.0654 YZ= -1.4390 ZZ= 180.5397 Eigenvalues: -28.9219 53.9554 181.2319 2 C Isotropic = 69.2170 Anisotropy = 168.9367 XX= -23.3920 YX= -16.2387 ZX= 14.1096 XY= -15.9984 YY= 50.3761 ZY= 1.2509 XZ= 16.9418 YZ= 1.2896 ZZ= 180.6670 Eigenvalues: -27.9059 53.7155 181.8415 3 C Isotropic = 68.0372 Anisotropy = 170.6495 XX= 46.4545 YX= -22.5487 ZX= 9.3619 XY= -23.6220 YY= -23.5603 ZY= 0.7716 XZ= 8.4369 YZ= 1.3580 ZZ= 181.2174 Eigenvalues: -30.5474 52.8555 181.8036 4 C Isotropic = 73.9021 Anisotropy = 171.2390 XX= 23.0634 YX= 37.3907 ZX= 12.1549 XY= 39.1021 YY= 11.0984 ZY= -5.0838 XZ= 4.8111 YZ= -6.2130 ZZ= 187.5447 Eigenvalues: -22.0896 55.7346 188.0615 5 C Isotropic = 57.0350 Anisotropy = 172.8518 XX= -23.9773 YX= -8.8544 ZX= 10.4826 XY= -10.8635 YY= 23.7158 ZY= 1.6792 XZ= 16.0386 YZ= 1.6922 ZZ= 171.3664 Eigenvalues: -26.8322 25.6676 172.2695 6 C Isotropic = 69.2054 Anisotropy = 160.3845 XX= 53.6772 YX= -23.1404 ZX= 9.1909 XY= -27.3214 YY= -21.8094 ZY= 3.6252 XZ= 1.1972 YZ= 9.6150 ZZ= 175.7483 Eigenvalues: -29.7655 61.2532 176.1284 7 C Isotropic = 138.1194 Anisotropy = 64.2843 XX= 151.5803 YX= 24.0527 ZX= -28.3132 XY= 29.5535 YY= 148.3884 ZY= 7.6686 XZ= -31.6729 YZ= 12.7823 ZZ= 114.3896 Eigenvalues: 88.9437 144.4390 180.9756 8 C Isotropic = 138.7157 Anisotropy = 49.8486 XX= 145.1126 YX= 25.4092 ZX= -23.9804 XY= 20.1538 YY= 147.0635 ZY= 7.9980 XZ= -22.7863 YZ= 6.9617 ZZ= 123.9710 Eigenvalues: 100.7117 143.4873 171.9481 9 O Isotropic = 301.2592 Anisotropy = 143.5290 XX= 382.0437 YX= 35.5843 ZX= 31.8249 XY= 33.5808 YY= 316.3558 ZY= -77.5386 XZ= 38.8417 YZ= -98.4294 ZZ= 205.3781 Eigenvalues: 147.1508 359.6816 396.9452 10 H Isotropic = 24.2627 Anisotropy = 4.6260 XX= 26.3919 YX= 1.2937 ZX= -0.3303 XY= 1.3439 YY= 25.4604 ZY= -0.0809 XZ= -0.4426 YZ= -0.1234 ZZ= 20.9357 Eigenvalues: 20.9085 24.5329 27.3467 11 H Isotropic = 24.2998 Anisotropy = 4.2801 XX= 24.7785 YX= -0.5280 ZX= -0.2241 XY= -0.4775 YY= 27.0458 ZY= 0.0264 XZ= -0.0753 YZ= 0.0595 ZZ= 21.0750 Eigenvalues: 21.0689 24.6773 27.1531 12 H Isotropic = 24.2335 Anisotropy = 4.9906 XX= 27.4813 YX= -0.3897 ZX= -0.3726 XY= -0.4114 YY= 24.4920 ZY= 0.0526 XZ= -0.4756 YZ= 0.0378 ZZ= 20.7274 Eigenvalues: 20.7007 24.4392 27.5606 13 H Isotropic = 24.4483 Anisotropy = 10.0678 XX= 27.4312 YX= 4.4082 ZX= -0.1399 XY= 4.1632 YY= 26.2269 ZY= 0.0976 XZ= -0.6758 YZ= 0.2457 ZZ= 19.6868 Eigenvalues: 19.6286 22.5562 31.1602 14 H Isotropic = 24.2316 Anisotropy = 6.7629 XX= 27.9355 YX= -2.0525 ZX= -0.2249 XY= -1.8684 YY= 23.9555 ZY= 0.0959 XZ= -0.0377 YZ= -0.2050 ZZ= 20.8039 Eigenvalues: 20.7983 23.1563 28.7403 15 H Isotropic = 28.0836 Anisotropy = 11.2474 XX= 28.1662 YX= 3.7662 ZX= -3.1318 XY= -0.7747 YY= 34.3944 ZY= -3.2077 XZ= -0.3982 YZ= -2.9891 ZZ= 21.6901 Eigenvalues: 20.7096 27.9592 35.5818 16 H Isotropic = 28.6323 Anisotropy = 11.8432 XX= 32.1632 YX= 3.5071 ZX= 4.9280 XY= 6.2837 YY= 27.1246 ZY= 2.0587 XZ= 1.9204 YZ= 0.8989 ZZ= 26.6091 Eigenvalues: 23.9501 25.4190 36.5278 17 H Isotropic = 29.2123 Anisotropy = 7.9437 XX= 27.6636 YX= 4.4851 ZX= -2.6147 XY= 1.2899 YY= 28.0691 ZY= -4.2724 XZ= 3.0102 YZ= -3.2605 ZZ= 31.9042 Eigenvalues: 23.9178 29.2110 34.5081 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=124659959. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. 51 vectors produced by pass 0 Test12= 8.47D-15 1.85D-09 XBig12= 1.23D+02 6.93D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.47D-15 1.85D-09 XBig12= 1.69D+01 7.44D-01. 51 vectors produced by pass 2 Test12= 8.47D-15 1.85D-09 XBig12= 1.28D-01 7.09D-02. 51 vectors produced by pass 3 Test12= 8.47D-15 1.85D-09 XBig12= 3.65D-04 2.27D-03. 51 vectors produced by pass 4 Test12= 8.47D-15 1.85D-09 XBig12= 4.79D-07 7.13D-05. 33 vectors produced by pass 5 Test12= 8.47D-15 1.85D-09 XBig12= 4.20D-10 2.25D-06. 3 vectors produced by pass 6 Test12= 8.47D-15 1.85D-09 XBig12= 3.73D-13 6.26D-08. 1 vectors produced by pass 7 Test12= 8.47D-15 1.85D-09 XBig12= 4.31D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 292 with 54 vectors. Isotropic polarizability for W= 0.000000 98.18 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.148345D+01 -0.514308D+01 0.385627D+01 2 -0.165279D+02 0.787158D+01 -0.220725D+02 3 -0.166419D+02 -0.592515D+02 -0.703390D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.359517D+01 -0.334052D+02 0.927716D+01 2 0.239126D+02 0.140145D+02 0.172970D+02 3 -0.737049D+01 -0.152713D+03 -0.104193D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.479953D+00 0.423119D+01 0.343474D+01 2 0.423119D+01 -0.755052D+00 0.340402D+01 3 0.343474D+01 0.340402D+01 0.589236D+00 OR G Eigenvalues: -4.8521 -2.9630 7.1694 Iso= 0.2153 Eigenvectors: (1) -0.686617 0.726710 -0.021205 (2) -0.442264 -0.394360 0.805532 (3) 0.577026 0.562470 0.592172 w= 0.000000 a.u., Optical Rotation Beta= 0.2153 au. Molar Mass = 120.1506 grams/mole, [Alpha]D (static) = 69.25 deg. AAT (total): 0.0507 0.0369 0.3354 0.0202 0.0042 0.3247 0.4274 0.4450 -0.0749 -0.0128 0.0406 -0.0609 0.0315 -0.0106 0.2140 -0.1195 0.6428 0.0133 -0.0638 0.0025 -0.4470 0.0056 0.0076 0.2175 -0.5456 0.2436 0.0864 -0.0572 -0.0267 -0.3425 -0.0365 -0.0051 -0.1614 -0.4403 -0.3016 0.0517 0.0251 -0.0156 0.1500 -0.0411 0.0230 -0.7688 0.0740 -0.2850 0.0165 0.0656 -0.0419 0.2892 0.0000 -0.0163 -0.0531 0.5538 -0.0669 -0.0483 0.0338 0.0921 0.0962 -0.1969 -0.0915 -0.2736 -0.0516 -0.2579 -0.0667 -0.0240 -0.1039 -0.1611 0.0661 0.1428 -0.3670 0.1666 0.6216 -0.0919 0.2049 -0.1346 0.1298 0.3833 -0.3672 1.0218 -0.1755 -0.7101 0.2452 0.0069 -0.0064 0.1340 0.0037 0.0061 0.0443 0.0380 -0.0418 -0.0078 -0.0018 -0.0093 -0.0462 0.0057 -0.0020 0.1368 -0.0101 -0.0242 0.0043 -0.0082 -0.0032 -0.1401 0.0020 -0.0053 -0.0418 -0.0485 -0.0580 0.0082 -0.0307 0.0033 -0.1263 -0.0094 0.0176 -0.1278 -0.0261 -0.1191 0.0108 0.0104 0.0016 0.0910 -0.0052 -0.0046 -0.0851 0.0447 -0.0863 -0.0022 -0.0483 0.0566 0.0902 -0.0460 0.0482 0.0429 -0.0465 0.0421 -0.0450 -0.0831 -0.0309 0.1047 -0.0095 0.0665 -0.0293 -0.0128 0.0341 0.0234 -0.0442 -0.0102 0.0202 -0.0320 0.1772 -0.0004 0.0683 -0.1185 -0.1312 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16565 -10.24862 -10.24091 -10.20092 -10.19317 Alpha occ. eigenvalues -- -10.19256 -10.19235 -10.19123 -10.19028 -1.07405 Alpha occ. eigenvalues -- -0.85634 -0.76396 -0.74584 -0.67614 -0.64344 Alpha occ. eigenvalues -- -0.60763 -0.57849 -0.52553 -0.50045 -0.47304 Alpha occ. eigenvalues -- -0.44611 -0.44568 -0.41990 -0.39899 -0.38983 Alpha occ. eigenvalues -- -0.37371 -0.34788 -0.34179 -0.32355 -0.27886 Alpha occ. eigenvalues -- -0.25357 -0.24147 Alpha virt. eigenvalues -- -0.01084 -0.00462 0.09865 0.10694 0.11681 Alpha virt. eigenvalues -- 0.12066 0.13057 0.15856 0.16339 0.17219 Alpha virt. eigenvalues -- 0.18153 0.19773 0.21466 0.26655 0.26752 Alpha virt. eigenvalues -- 0.30284 0.32499 0.34631 0.35167 0.44600 Alpha virt. eigenvalues -- 0.50047 0.51486 0.53433 0.53872 0.54643 Alpha virt. eigenvalues -- 0.56268 0.57697 0.58994 0.59328 0.59575 Alpha virt. eigenvalues -- 0.61233 0.61559 0.62198 0.63997 0.65052 Alpha virt. eigenvalues -- 0.67231 0.69375 0.75674 0.78725 0.81070 Alpha virt. eigenvalues -- 0.81396 0.82055 0.83009 0.85292 0.86526 Alpha virt. eigenvalues -- 0.87948 0.89156 0.91085 0.92377 0.94479 Alpha virt. eigenvalues -- 0.94746 0.98183 1.01897 1.04251 1.09054 Alpha virt. eigenvalues -- 1.09497 1.15802 1.16928 1.21919 1.25220 Alpha virt. eigenvalues -- 1.28133 1.34019 1.37936 1.39969 1.40655 Alpha virt. eigenvalues -- 1.41544 1.42592 1.44529 1.47649 1.50563 Alpha virt. eigenvalues -- 1.52721 1.61456 1.71105 1.72863 1.76742 Alpha virt. eigenvalues -- 1.79807 1.83363 1.85945 1.87729 1.88418 Alpha virt. eigenvalues -- 1.92322 1.92704 1.95478 1.97011 1.98551 Alpha virt. eigenvalues -- 1.99952 2.04385 2.05413 2.07348 2.10333 Alpha virt. eigenvalues -- 2.13892 2.15262 2.21859 2.24619 2.28801 Alpha virt. eigenvalues -- 2.30131 2.30937 2.35149 2.36597 2.38153 Alpha virt. eigenvalues -- 2.38666 2.41065 2.43287 2.44866 2.46122 Alpha virt. eigenvalues -- 2.49400 2.51193 2.54669 2.57624 2.59713 Alpha virt. eigenvalues -- 2.61919 2.65187 2.67332 2.70053 2.72440 Alpha virt. eigenvalues -- 2.76017 2.76440 2.78739 2.83651 2.89319 Alpha virt. eigenvalues -- 2.91092 2.99168 3.04678 3.05625 3.19372 Alpha virt. eigenvalues -- 3.23870 3.24986 3.28634 3.32781 3.40942 Alpha virt. eigenvalues -- 3.41871 3.50759 3.52813 3.86883 3.89860 Alpha virt. eigenvalues -- 4.12866 4.15547 4.16088 4.32992 4.42673 Alpha virt. eigenvalues -- 4.43796 4.55708 4.84116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843283 0.545405 -0.030529 -0.043107 -0.014126 0.505572 2 C 0.545405 4.825842 0.540639 -0.040657 -0.033726 -0.042290 3 C -0.030529 0.540639 4.847240 0.507245 -0.022862 -0.043930 4 C -0.043107 -0.040657 0.507245 4.951475 0.526141 -0.050772 5 C -0.014126 -0.033726 -0.022862 0.526141 4.722122 0.507731 6 C 0.505572 -0.042290 -0.043930 -0.050772 0.507731 4.965460 7 C 0.006040 0.000374 0.006310 -0.046850 0.364363 -0.052926 8 C -0.000179 0.000024 -0.000115 -0.008339 -0.027920 0.002090 9 O -0.000063 -0.000003 0.000602 -0.001966 -0.028851 0.002211 10 H 0.369649 -0.040520 0.004504 0.000810 0.003226 -0.036223 11 H -0.040738 0.372358 -0.040874 0.004617 0.000637 0.004738 12 H 0.004381 -0.040813 0.370612 -0.038009 0.003533 0.000954 13 H 0.000125 0.004601 -0.040381 0.363712 -0.040874 0.006991 14 H -0.042408 0.004711 0.000325 0.005827 -0.048047 0.372300 15 H 0.000025 0.000004 -0.000114 0.005837 -0.044740 -0.005237 16 H 0.000000 0.000000 0.000009 0.000324 0.000336 0.000088 17 H 0.000009 -0.000005 -0.000344 0.003911 -0.000861 -0.000386 7 8 9 10 11 12 1 C 0.006040 -0.000179 -0.000063 0.369649 -0.040738 0.004381 2 C 0.000374 0.000024 -0.000003 -0.040520 0.372358 -0.040813 3 C 0.006310 -0.000115 0.000602 0.004504 -0.040874 0.370612 4 C -0.046850 -0.008339 -0.001966 0.000810 0.004617 -0.038009 5 C 0.364363 -0.027920 -0.028851 0.003226 0.000637 0.003533 6 C -0.052926 0.002090 0.002211 -0.036223 0.004738 0.000954 7 C 4.927478 0.290493 0.120615 -0.000163 0.000006 -0.000188 8 C 0.290493 4.860680 0.171235 0.000001 0.000000 0.000004 9 O 0.120615 0.171235 8.289101 0.000000 0.000000 0.000002 10 H -0.000163 0.000001 0.000000 0.609484 -0.005788 -0.000181 11 H 0.000006 0.000000 0.000000 -0.005788 0.611984 -0.005787 12 H -0.000188 0.000004 0.000002 -0.000181 -0.005787 0.610203 13 H -0.016774 0.001193 0.014486 0.000016 -0.000163 -0.005243 14 H -0.008424 0.000269 0.000032 -0.005642 -0.000173 0.000017 15 H 0.382111 -0.031951 -0.027980 -0.000004 0.000000 0.000002 16 H -0.018317 0.376326 -0.025573 0.000000 0.000000 0.000000 17 H -0.016994 0.377737 -0.032509 0.000000 0.000000 0.000001 13 14 15 16 17 1 C 0.000125 -0.042408 0.000025 0.000000 0.000009 2 C 0.004601 0.004711 0.000004 0.000000 -0.000005 3 C -0.040381 0.000325 -0.000114 0.000009 -0.000344 4 C 0.363712 0.005827 0.005837 0.000324 0.003911 5 C -0.040874 -0.048047 -0.044740 0.000336 -0.000861 6 C 0.006991 0.372300 -0.005237 0.000088 -0.000386 7 C -0.016774 -0.008424 0.382111 -0.018317 -0.016994 8 C 0.001193 0.000269 -0.031951 0.376326 0.377737 9 O 0.014486 0.000032 -0.027980 -0.025573 -0.032509 10 H 0.000016 -0.005642 -0.000004 0.000000 0.000000 11 H -0.000163 -0.000173 0.000000 0.000000 0.000000 12 H -0.005243 0.000017 0.000002 0.000000 0.000001 13 H 0.608286 -0.000148 0.000298 0.000108 -0.001005 14 H -0.000148 0.618144 0.005826 0.000000 -0.000012 15 H 0.000298 0.005826 0.598025 -0.001322 0.001593 16 H 0.000108 0.000000 -0.001322 0.586166 -0.044852 17 H -0.001005 -0.000012 0.001593 -0.044852 0.590434 Mulliken charges: 1 1 C -0.103338 2 C -0.095945 3 C -0.098337 4 C -0.140197 5 C 0.133919 6 C -0.136373 7 C 0.062847 8 C -0.011548 9 O -0.481339 10 H 0.100831 11 H 0.099183 12 H 0.100512 13 H 0.104769 14 H 0.097401 15 H 0.117626 16 H 0.126707 17 H 0.123281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002507 2 C 0.003239 3 C 0.002175 4 C -0.035428 5 C 0.133919 6 C -0.038972 7 C 0.180474 8 C 0.238440 9 O -0.481339 APT charges: 1 1 C -0.000870 2 C -0.046660 3 C 0.006135 4 C -0.078575 5 C 0.034710 6 C -0.061749 7 C 0.431685 8 C 0.323839 9 O -0.649192 10 H 0.018501 11 H 0.020735 12 H 0.017764 13 H 0.056902 14 H 0.025814 15 H -0.044997 16 H -0.043701 17 H -0.010342 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017631 2 C -0.025925 3 C 0.023900 4 C -0.021673 5 C 0.034710 6 C -0.035935 7 C 0.386688 8 C 0.269796 9 O -0.649192 Electronic spatial extent (au): = 1223.1495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7447 Y= -1.2084 Z= -1.6534 Tot= 2.1791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9153 YY= -46.9395 ZZ= -54.9903 XY= 3.0812 XZ= 4.4410 YZ= -1.4845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3664 YY= 3.3422 ZZ= -4.7086 XY= 3.0812 XZ= 4.4410 YZ= -1.4845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3209 YYY= -0.0389 ZZZ= 0.3631 XYY= 0.2346 XXY= -7.6233 XXZ= -14.8234 XZZ= -8.4298 YZZ= 0.4441 YYZ= 0.8479 XYZ= 2.8607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1107.7268 YYYY= -307.9197 ZZZZ= -99.5325 XXXY= 19.9880 XXXZ= 31.5721 YYYX= 0.2914 YYYZ= -1.2476 ZZZX= 0.0643 ZZZY= -0.6106 XXYY= -235.0403 XXZZ= -223.4852 YYZZ= -77.2387 XXYZ= -4.6781 YYXZ= -2.2476 ZZXY= -0.7339 N-N= 4.052794998147D+02 E-N=-1.704758388590D+03 KE= 3.812159669731D+02 Exact polarizability: 137.080 0.697 109.393 2.062 -3.194 48.070 Approx polarizability: 166.153 -1.987 147.195 -1.561 -1.867 63.739 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -9.5906 0.0006 0.0009 0.0009 6.9243 11.0622 Low frequencies --- 70.5531 151.0043 205.5375 Diagonal vibrational polarizability: 8.3123515 16.9229712 14.2340022 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 70.5526 150.9955 205.5371 Red. masses -- 3.7226 3.3312 4.8294 Frc consts -- 0.0109 0.0447 0.1202 IR Inten -- 3.7414 3.4824 5.7203 Dip. str. -- 211.5549 92.0079 111.0291 Rot. str. -- 30.1894 -3.8541 7.3015 E-M angle -- 30.6659 98.8874 84.2116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.16 0.01 0.00 0.03 -0.05 -0.05 0.00 2 6 -0.01 -0.01 -0.08 0.04 -0.01 0.19 0.10 -0.10 -0.04 3 6 0.02 0.00 0.10 0.04 0.00 0.07 0.20 0.00 -0.01 4 6 0.02 0.02 0.19 0.02 0.02 -0.13 0.15 0.16 0.02 5 6 0.00 0.02 0.11 0.00 0.02 -0.18 0.02 0.20 0.02 6 6 -0.02 0.01 -0.06 -0.01 0.01 -0.16 -0.07 0.12 0.04 7 6 0.00 0.04 0.16 0.01 0.03 0.01 0.03 0.07 -0.04 8 6 0.04 -0.22 -0.06 -0.19 -0.15 0.10 -0.10 -0.10 -0.01 9 8 -0.03 0.15 -0.17 0.08 0.09 0.01 -0.24 -0.21 0.03 10 1 -0.05 -0.01 -0.30 0.00 -0.02 0.09 -0.15 -0.14 -0.01 11 1 -0.01 -0.02 -0.15 0.06 -0.02 0.39 0.12 -0.21 -0.07 12 1 0.04 0.00 0.16 0.06 0.00 0.16 0.32 -0.04 -0.03 13 1 0.03 0.02 0.30 0.03 0.03 -0.17 0.25 0.25 0.00 14 1 -0.04 0.01 -0.12 -0.02 0.02 -0.22 -0.18 0.16 0.06 15 1 -0.01 0.13 0.42 0.08 0.08 0.21 0.22 -0.02 -0.15 16 1 0.06 -0.30 0.04 -0.23 -0.23 0.38 0.06 -0.34 -0.09 17 1 0.08 -0.41 -0.24 -0.37 -0.26 -0.10 -0.29 0.07 0.07 4 5 6 A A A Frequencies -- 344.5085 398.6149 417.4086 Red. masses -- 3.4119 6.1999 3.0014 Frc consts -- 0.2386 0.5804 0.3081 IR Inten -- 1.4784 1.9350 0.2910 Dip. str. -- 17.1199 19.3655 2.7814 Rot. str. -- -7.9909 -3.3999 0.0318 E-M angle -- 128.1663 104.9686 87.9668 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.06 0.20 0.07 -0.04 0.01 0.00 0.21 2 6 0.04 0.02 -0.17 0.20 0.08 0.08 -0.01 0.00 0.00 3 6 0.02 -0.01 0.07 0.06 -0.05 -0.07 -0.01 0.00 -0.21 4 6 0.04 -0.05 0.16 0.07 -0.18 -0.05 0.01 0.01 0.22 5 6 0.01 -0.05 -0.04 0.00 -0.15 0.08 0.00 0.01 0.00 6 6 0.08 -0.02 0.15 0.18 -0.05 -0.09 -0.02 0.00 -0.21 7 6 -0.04 0.01 -0.18 -0.17 0.07 0.12 0.00 0.00 0.00 8 6 -0.25 0.01 0.00 -0.11 0.09 0.01 0.00 -0.01 0.00 9 8 0.05 0.05 -0.05 -0.36 0.08 0.00 0.02 0.00 0.00 10 1 0.09 0.03 0.09 0.23 0.09 -0.08 0.02 0.00 0.45 11 1 0.02 0.05 -0.40 0.19 0.16 0.18 0.00 -0.01 -0.01 12 1 -0.01 0.00 0.12 -0.10 0.00 -0.14 -0.02 0.00 -0.45 13 1 0.03 -0.06 0.26 0.07 -0.17 -0.11 0.03 0.00 0.45 14 1 0.13 -0.03 0.26 0.35 -0.11 -0.21 -0.05 0.00 -0.45 15 1 -0.05 0.02 -0.16 -0.28 0.10 0.13 0.01 0.00 0.00 16 1 -0.30 -0.05 0.25 -0.04 0.06 -0.18 -0.01 -0.01 0.02 17 1 -0.49 0.01 -0.11 -0.01 0.12 0.08 -0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 546.4088 585.9587 631.4773 Red. masses -- 3.0860 4.0732 6.4595 Frc consts -- 0.5428 0.8240 1.5176 IR Inten -- 8.9931 11.5618 0.0095 Dip. str. -- 65.6598 78.7164 0.0599 Rot. str. -- -0.9142 -12.9062 0.2065 E-M angle -- 93.1342 110.3773 47.5328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.13 -0.03 0.12 0.00 -0.30 0.19 0.02 2 6 0.00 0.00 0.18 0.20 0.02 -0.02 -0.02 0.15 0.00 3 6 -0.01 0.01 -0.13 0.10 -0.08 0.00 0.20 0.28 -0.01 4 6 0.00 0.01 0.04 0.03 -0.01 0.00 0.28 -0.17 -0.02 5 6 0.02 0.01 0.28 -0.20 0.02 0.02 0.01 -0.14 0.00 6 6 0.00 0.00 0.05 -0.06 0.20 0.00 -0.19 -0.25 0.01 7 6 0.02 -0.01 -0.10 -0.20 -0.24 0.04 -0.02 0.00 0.00 8 6 -0.11 0.02 -0.02 -0.01 0.00 -0.02 0.00 -0.02 -0.01 9 8 0.10 -0.02 -0.04 0.12 -0.03 -0.02 0.02 -0.02 0.01 10 1 -0.03 -0.01 -0.47 -0.20 -0.04 0.01 -0.19 0.30 0.02 11 1 0.01 -0.01 0.22 0.21 -0.03 -0.02 0.07 -0.27 -0.01 12 1 -0.02 0.01 -0.47 0.02 -0.05 0.01 0.03 0.34 0.00 13 1 -0.02 0.02 -0.26 0.20 0.15 -0.02 0.17 -0.27 0.00 14 1 -0.03 0.00 -0.24 0.04 0.17 0.00 -0.03 -0.30 0.00 15 1 -0.03 -0.04 -0.20 -0.22 -0.21 0.11 -0.03 -0.01 -0.01 16 1 -0.12 -0.06 0.16 -0.26 0.43 -0.02 0.00 -0.01 0.00 17 1 -0.31 0.05 -0.09 0.38 -0.20 -0.03 0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 713.5255 766.7745 772.3584 Red. masses -- 2.0078 3.0691 1.7259 Frc consts -- 0.6023 1.0632 0.6066 IR Inten -- 26.5426 4.2936 49.1486 Dip. str. -- 148.4024 22.3388 253.8631 Rot. str. -- 2.6541 -11.2791 -20.8129 E-M angle -- 87.2898 130.2196 105.9031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.15 0.08 -0.13 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 -0.09 -0.13 -0.04 0.01 0.01 0.00 0.11 3 6 0.01 0.00 0.15 0.06 0.18 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.10 0.03 0.17 0.00 0.00 -0.01 0.08 5 6 0.01 0.00 0.13 0.08 0.02 -0.01 -0.01 0.00 -0.18 6 6 -0.01 0.00 -0.09 0.07 -0.09 0.00 0.00 0.00 0.09 7 6 0.00 0.00 0.00 -0.08 -0.17 0.04 0.00 -0.01 -0.01 8 6 -0.01 0.00 0.00 -0.09 0.05 0.04 0.03 -0.02 0.02 9 8 0.01 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.02 0.02 10 1 -0.01 0.00 -0.15 0.22 -0.01 -0.04 -0.05 -0.01 -0.56 11 1 -0.04 0.00 -0.57 -0.13 -0.07 -0.01 -0.03 0.00 -0.53 12 1 -0.01 0.00 -0.14 0.29 0.11 -0.03 -0.05 0.00 -0.52 13 1 -0.03 0.01 -0.50 -0.04 0.11 0.01 -0.01 0.00 -0.10 14 1 -0.04 -0.01 -0.53 -0.03 -0.06 0.00 -0.01 0.00 -0.15 15 1 -0.02 0.00 -0.02 -0.09 -0.08 0.26 0.05 0.02 0.06 16 1 0.00 -0.02 0.02 -0.35 0.53 -0.05 0.03 0.02 -0.05 17 1 -0.05 0.01 -0.01 0.34 -0.15 0.03 0.13 -0.06 0.03 13 14 15 A A A Frequencies -- 849.1787 866.0241 901.4984 Red. masses -- 5.5821 1.2740 4.2282 Frc consts -- 2.3716 0.5630 2.0246 IR Inten -- 31.6065 0.5734 47.5750 Dip. str. -- 148.4856 2.6416 210.5333 Rot. str. -- 8.9794 -3.0079 -8.0881 E-M angle -- 82.2682 152.9200 93.0862 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.01 0.00 -0.07 0.08 -0.07 -0.01 2 6 -0.02 0.01 0.04 0.00 0.00 0.00 -0.04 -0.01 -0.03 3 6 -0.01 0.02 0.03 0.01 0.00 0.07 0.05 0.11 -0.01 4 6 0.01 -0.01 0.02 0.01 0.00 0.07 0.01 0.06 0.02 5 6 -0.01 0.01 -0.05 0.00 0.00 0.00 -0.06 -0.02 0.02 6 6 0.02 -0.03 -0.03 -0.01 0.00 -0.08 0.03 -0.03 0.02 7 6 -0.15 0.28 0.27 0.01 -0.02 -0.02 -0.21 0.01 -0.14 8 6 -0.11 -0.02 -0.32 0.01 0.00 0.03 0.11 -0.18 -0.15 9 8 0.18 -0.21 0.06 -0.01 0.02 0.00 0.01 0.13 0.27 10 1 0.12 0.01 0.02 0.03 0.01 0.47 0.16 -0.02 0.05 11 1 -0.05 0.07 -0.20 0.00 0.00 -0.03 -0.02 -0.01 0.21 12 1 -0.02 0.01 -0.26 -0.03 0.00 -0.50 0.16 0.07 0.04 13 1 -0.01 -0.01 -0.11 -0.02 0.02 -0.48 0.00 0.07 -0.15 14 1 0.02 -0.03 0.27 0.04 0.01 0.52 0.01 -0.03 -0.17 15 1 -0.05 0.24 0.28 0.00 -0.03 -0.04 -0.31 -0.12 -0.51 16 1 -0.29 0.25 -0.18 0.03 -0.02 0.01 0.15 -0.27 -0.05 17 1 -0.13 0.26 -0.04 0.01 -0.02 0.00 0.09 -0.24 -0.20 16 17 18 A A A Frequencies -- 931.7157 981.0821 1003.3726 Red. masses -- 1.3728 1.3485 1.4197 Frc consts -- 0.7022 0.7647 0.8421 IR Inten -- 1.5103 0.0309 10.1241 Dip. str. -- 6.4668 0.1256 40.2534 Rot. str. -- 4.1625 0.2140 -8.5410 E-M angle -- 23.9900 13.6693 137.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.00 -0.10 0.02 -0.02 0.05 2 6 -0.01 0.00 -0.10 0.00 0.00 0.02 0.01 0.00 -0.08 3 6 -0.01 -0.02 0.01 0.01 0.00 0.08 0.02 0.04 0.07 4 6 0.01 -0.02 0.09 -0.01 0.00 -0.09 -0.02 0.03 -0.03 5 6 0.01 0.01 -0.06 0.00 0.00 0.01 -0.04 -0.02 -0.04 6 6 0.01 0.00 0.10 0.01 0.00 0.08 0.00 -0.01 0.00 7 6 0.02 0.02 0.01 0.00 0.00 -0.01 -0.03 -0.04 0.07 8 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 0.02 9 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.05 10 1 -0.01 0.01 0.11 0.03 0.00 0.56 -0.01 -0.03 -0.34 11 1 0.04 0.01 0.56 0.00 0.00 -0.13 0.06 -0.03 0.46 12 1 -0.03 -0.01 -0.05 -0.03 0.01 -0.42 0.01 0.04 -0.47 13 1 -0.02 0.01 -0.52 0.01 -0.03 0.51 0.00 0.04 0.23 14 1 -0.05 0.00 -0.55 -0.04 0.00 -0.44 0.01 -0.01 0.08 15 1 0.09 0.06 0.15 0.01 0.01 0.02 -0.18 -0.09 -0.15 16 1 -0.06 0.11 -0.05 -0.02 0.02 0.00 0.22 -0.31 0.07 17 1 0.09 -0.01 0.03 0.01 -0.01 0.00 -0.30 0.20 0.03 19 20 21 A A A Frequencies -- 1006.8840 1013.9074 1054.8741 Red. masses -- 1.4552 6.0251 2.1273 Frc consts -- 0.8692 3.6493 1.3947 IR Inten -- 10.2416 0.6371 3.4970 Dip. str. -- 40.5784 2.5069 13.2251 Rot. str. -- -6.1603 -0.4502 0.5759 E-M angle -- 112.1641 116.8628 78.3981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.05 -0.04 0.06 0.00 -0.06 0.17 0.00 2 6 0.01 0.00 0.05 0.36 0.08 -0.02 -0.14 -0.03 0.01 3 6 0.01 0.04 -0.06 -0.02 -0.08 0.00 0.02 -0.17 0.00 4 6 -0.01 0.03 0.05 -0.25 0.30 0.02 0.03 0.08 -0.01 5 6 -0.05 -0.02 -0.04 0.04 0.01 0.01 0.01 0.00 -0.01 6 6 0.00 -0.01 0.04 -0.11 -0.38 0.01 0.07 -0.05 0.00 7 6 -0.04 -0.04 0.08 0.02 0.02 -0.02 -0.02 -0.02 0.03 8 6 0.03 0.05 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 9 8 0.02 -0.01 -0.05 0.00 0.00 0.02 0.00 0.01 0.00 10 1 0.05 -0.02 0.33 0.00 0.08 0.01 0.21 0.43 -0.02 11 1 -0.01 -0.03 -0.36 0.37 0.09 -0.05 -0.16 -0.05 0.02 12 1 0.08 0.03 0.37 0.02 -0.07 0.02 0.40 -0.31 -0.06 13 1 0.00 0.08 -0.30 -0.22 0.34 0.00 0.29 0.31 0.02 14 1 -0.01 -0.02 -0.25 -0.05 -0.41 0.02 0.39 -0.15 -0.04 15 1 -0.20 -0.09 -0.13 0.02 0.05 0.04 -0.08 -0.06 -0.11 16 1 0.25 -0.35 0.06 -0.09 0.13 -0.02 0.02 -0.04 0.03 17 1 -0.33 0.23 0.04 0.12 -0.08 -0.02 -0.06 0.02 -0.03 22 23 24 A A A Frequencies -- 1095.5148 1110.1151 1151.6713 Red. masses -- 1.1925 1.5494 1.3960 Frc consts -- 0.8432 1.1250 1.0910 IR Inten -- 3.0251 4.9440 1.6528 Dip. str. -- 11.0162 17.7672 5.7254 Rot. str. -- 1.8274 1.4566 3.6618 E-M angle -- 54.1160 78.2940 45.7316 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.08 -0.05 -0.01 0.00 0.00 0.00 2 6 0.00 0.02 0.00 -0.03 0.08 0.00 0.00 -0.02 0.00 3 6 -0.02 -0.02 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 4 6 0.03 -0.01 0.00 0.10 -0.01 -0.01 -0.03 0.00 0.00 5 6 0.00 0.02 -0.02 -0.05 0.04 0.01 -0.04 -0.01 0.01 6 6 -0.02 -0.02 0.01 -0.09 -0.06 0.00 0.02 0.00 0.00 7 6 0.01 0.04 0.07 -0.02 -0.01 -0.04 -0.02 0.07 -0.02 8 6 0.04 0.03 0.01 -0.02 0.00 0.04 -0.08 0.10 0.06 9 8 -0.03 -0.03 -0.02 0.02 0.00 -0.01 0.03 -0.06 -0.01 10 1 0.05 0.01 0.00 0.28 0.12 -0.02 -0.01 -0.01 0.00 11 1 -0.02 0.14 0.00 -0.12 0.52 0.01 0.02 -0.12 0.00 12 1 -0.10 0.01 0.01 -0.20 0.00 0.00 0.08 0.00 -0.01 13 1 0.08 0.03 -0.02 0.42 0.28 0.02 -0.05 -0.02 0.01 14 1 -0.11 0.01 -0.03 -0.38 0.02 0.04 0.16 -0.04 -0.01 15 1 0.03 -0.21 -0.56 0.01 0.06 0.15 -0.05 0.09 0.01 16 1 -0.19 0.19 0.50 0.14 -0.16 -0.19 0.31 -0.44 -0.15 17 1 0.04 -0.33 -0.36 0.11 0.01 0.11 0.50 -0.52 -0.27 25 26 27 A A A Frequencies -- 1171.1303 1191.8223 1209.3360 Red. masses -- 1.3312 1.1055 1.1344 Frc consts -- 1.0758 0.9252 0.9775 IR Inten -- 1.9123 0.2956 0.4081 Dip. str. -- 6.5143 0.9895 1.3461 Rot. str. -- 0.1293 -0.0466 -0.7895 E-M angle -- 89.2969 96.7617 110.5873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.03 0.00 0.03 0.04 0.00 2 6 0.00 0.00 0.00 -0.01 0.06 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.00 0.05 -0.02 0.00 0.04 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 6 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 0.02 0.00 7 6 -0.01 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.08 0.09 -0.06 0.00 0.00 0.00 -0.01 0.00 0.01 9 8 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.04 -0.01 -0.35 -0.31 0.03 0.35 0.33 -0.03 11 1 -0.01 0.02 0.00 -0.14 0.65 0.01 0.01 -0.01 0.00 12 1 0.04 -0.01 -0.01 0.48 -0.16 -0.03 0.40 -0.14 -0.02 13 1 0.01 0.01 0.00 -0.15 -0.14 0.00 -0.38 -0.35 0.00 14 1 -0.03 0.00 0.02 0.14 -0.05 -0.01 -0.52 0.17 0.03 15 1 0.04 0.22 0.64 0.00 0.00 0.00 -0.07 -0.01 -0.05 16 1 0.03 -0.07 0.46 0.01 -0.01 0.00 0.02 -0.03 -0.03 17 1 -0.28 -0.11 -0.44 0.00 0.00 0.00 0.02 -0.01 0.01 28 29 30 A A A Frequencies -- 1227.1073 1289.3441 1341.3196 Red. masses -- 2.7041 1.6764 2.5245 Frc consts -- 2.3990 1.6420 2.6760 IR Inten -- 4.8652 7.8316 7.6460 Dip. str. -- 15.8170 24.2319 22.7409 Rot. str. -- 7.8882 -16.2019 -8.0237 E-M angle -- 63.8802 115.6233 134.0780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.01 0.00 -0.03 0.00 -0.10 -0.09 0.01 2 6 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 0.06 0.00 3 6 -0.08 -0.07 0.01 0.03 0.00 0.00 0.10 -0.08 -0.01 4 6 0.07 0.04 0.00 -0.02 -0.03 0.00 -0.01 -0.04 0.00 5 6 0.28 0.01 -0.03 -0.06 0.06 0.00 0.03 0.25 0.00 6 6 0.03 0.02 0.00 0.00 -0.02 0.00 0.08 -0.05 0.00 7 6 -0.05 -0.12 0.06 0.06 -0.10 0.08 -0.13 0.00 -0.03 8 6 -0.08 0.07 -0.08 -0.08 0.06 -0.10 0.05 -0.01 0.05 9 8 0.00 0.03 0.06 -0.01 0.07 0.05 0.02 -0.02 -0.03 10 1 -0.34 -0.18 0.03 0.15 0.10 -0.01 0.23 0.21 -0.02 11 1 -0.01 0.09 0.00 0.01 0.00 0.00 -0.02 0.07 0.00 12 1 -0.37 0.02 0.03 -0.02 0.02 0.00 -0.52 0.11 0.04 13 1 0.00 -0.04 -0.01 -0.07 -0.08 0.00 -0.37 -0.38 0.01 14 1 -0.37 0.16 0.02 0.14 -0.07 -0.02 0.34 -0.14 -0.02 15 1 -0.36 -0.10 -0.02 0.78 -0.34 -0.05 -0.13 0.02 0.03 16 1 0.16 -0.28 -0.23 0.07 -0.13 -0.27 0.06 -0.06 0.14 17 1 -0.03 -0.13 -0.26 -0.10 -0.01 -0.20 0.00 0.07 0.13 31 32 33 A A A Frequencies -- 1363.0463 1430.4192 1495.4340 Red. masses -- 2.1680 1.7596 1.9597 Frc consts -- 2.3732 2.1213 2.5822 IR Inten -- 0.7095 18.9648 11.3293 Dip. str. -- 2.0765 52.8923 30.2233 Rot. str. -- 0.4891 5.5770 1.1112 E-M angle -- 87.4668 74.2705 87.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.01 -0.05 -0.06 0.00 0.12 0.01 -0.01 2 6 -0.03 0.17 0.00 0.01 -0.01 0.00 -0.03 0.12 0.00 3 6 0.09 -0.01 -0.01 0.08 0.01 -0.01 -0.11 -0.04 0.01 4 6 -0.14 -0.11 0.01 -0.05 -0.01 0.00 0.09 -0.03 -0.01 5 6 -0.01 0.04 0.00 -0.06 -0.01 -0.01 -0.04 0.14 0.00 6 6 0.16 -0.04 -0.01 -0.01 0.04 0.00 -0.07 -0.06 0.01 7 6 0.01 0.00 0.00 0.20 -0.03 0.03 0.05 -0.03 0.01 8 6 0.00 0.00 -0.01 -0.04 0.00 -0.04 0.01 -0.01 0.02 9 8 0.00 0.00 0.00 -0.02 0.01 0.04 0.00 0.00 0.01 10 1 -0.14 -0.12 0.01 0.25 0.21 -0.02 -0.18 -0.28 0.01 11 1 0.09 -0.40 -0.01 -0.04 0.22 0.00 0.11 -0.54 -0.01 12 1 0.22 -0.06 -0.02 -0.14 0.09 0.01 0.28 -0.18 -0.02 13 1 0.40 0.39 0.00 0.01 0.05 -0.01 -0.08 -0.20 0.00 14 1 -0.54 0.19 0.04 0.17 -0.01 -0.02 0.18 -0.16 -0.02 15 1 -0.03 0.01 0.00 -0.72 0.17 -0.04 -0.32 0.06 -0.02 16 1 -0.01 0.00 0.01 -0.09 0.16 -0.26 -0.01 0.14 -0.27 17 1 0.00 0.00 0.00 -0.12 -0.11 -0.21 -0.21 -0.09 -0.19 34 35 36 A A A Frequencies -- 1532.7663 1540.6337 1639.3844 Red. masses -- 1.3340 2.2948 5.5571 Frc consts -- 1.8466 3.2092 8.7995 IR Inten -- 8.7006 11.1159 0.2305 Dip. str. -- 22.6454 28.7842 0.5609 Rot. str. -- 14.2718 1.4385 -0.0642 E-M angle -- 34.7911 81.2807 91.7568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.10 0.12 -0.01 -0.03 -0.22 0.00 2 6 -0.01 -0.04 0.00 -0.11 -0.01 0.01 -0.07 0.35 0.00 3 6 0.04 0.00 0.00 0.14 -0.08 -0.01 0.10 -0.18 -0.01 4 6 -0.01 0.02 0.00 0.04 0.11 0.00 0.06 0.21 0.00 5 6 -0.01 -0.03 0.00 -0.15 -0.03 0.01 0.07 -0.31 0.00 6 6 0.04 -0.01 0.00 0.07 -0.08 0.00 -0.14 0.17 0.01 7 6 -0.06 0.04 -0.01 0.07 0.00 0.01 -0.03 0.04 -0.01 8 6 0.06 -0.02 0.11 -0.02 0.00 -0.04 0.01 0.00 0.02 9 8 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 10 1 -0.06 -0.01 0.00 -0.37 -0.29 0.03 0.26 0.02 -0.02 11 1 -0.04 0.10 0.00 -0.12 -0.05 0.01 0.11 -0.46 -0.01 12 1 -0.12 0.05 0.01 -0.46 0.10 0.03 -0.21 -0.10 0.02 13 1 -0.04 0.00 0.01 -0.36 -0.24 0.01 -0.27 -0.09 0.01 14 1 -0.14 0.05 0.01 -0.42 0.07 0.03 0.30 0.04 -0.02 15 1 0.17 -0.02 -0.01 -0.04 0.03 0.00 0.23 -0.03 0.00 16 1 0.05 0.32 -0.57 -0.03 -0.07 0.14 0.01 0.02 -0.03 17 1 -0.51 -0.22 -0.39 0.14 0.06 0.10 -0.03 -0.02 -0.02 37 38 39 A A A Frequencies -- 1661.3443 3092.0666 3119.5857 Red. masses -- 5.5171 1.0499 1.0894 Frc consts -- 8.9718 5.9142 6.2464 IR Inten -- 4.2708 35.5941 32.6845 Dip. str. -- 10.2554 45.9237 41.7977 Rot. str. -- 0.2902 -2.0777 5.6283 E-M angle -- 78.0976 91.6137 81.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.13 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.28 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.31 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.08 0.03 8 6 0.00 0.00 0.00 -0.03 0.01 -0.05 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.17 -0.26 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.14 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.25 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.20 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 15 1 0.01 -0.03 -0.01 -0.02 -0.08 0.03 0.23 0.90 -0.35 16 1 0.01 -0.03 0.02 0.59 0.36 0.16 0.01 0.00 0.00 17 1 0.01 0.00 0.01 -0.24 -0.47 0.45 -0.04 -0.07 0.07 40 41 42 A A A Frequencies -- 3175.2075 3183.1318 3186.8313 Red. masses -- 1.0870 1.0873 1.1214 Frc consts -- 6.4569 6.4907 6.7100 IR Inten -- 9.7061 0.4979 37.2799 Dip. str. -- 12.1949 0.6241 46.6684 Rot. str. -- 0.5597 -0.0595 5.5550 E-M angle -- 85.8294 93.9626 87.3956 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.07 0.00 0.01 0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.07 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.31 0.35 0.02 0.07 -0.07 0.00 0.00 0.00 0.00 11 1 0.25 0.05 -0.02 -0.52 -0.11 0.04 -0.02 -0.01 0.00 12 1 -0.06 -0.17 0.00 0.21 0.65 -0.01 0.01 0.02 0.00 13 1 -0.04 0.05 0.00 0.20 -0.22 -0.02 0.00 0.00 0.00 14 1 -0.25 -0.78 0.03 -0.12 -0.37 0.01 -0.01 -0.02 0.00 15 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.07 0.03 16 1 0.01 0.01 0.00 0.02 0.01 0.01 -0.59 -0.34 -0.16 17 1 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.23 -0.48 0.47 43 44 45 A A A Frequencies -- 3192.8072 3202.5120 3209.6013 Red. masses -- 1.0912 1.0939 1.0980 Frc consts -- 6.5542 6.6100 6.6643 IR Inten -- 27.0891 34.4346 17.8399 Dip. str. -- 33.8477 42.8955 22.1742 Rot. str. -- 1.1557 -0.8321 -1.8532 E-M angle -- 88.2914 91.6132 98.8829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.03 -0.04 0.00 -0.02 0.03 0.00 2 6 0.04 0.01 0.00 0.03 0.01 0.00 -0.05 -0.01 0.00 3 6 0.01 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 -0.03 0.00 0.04 -0.04 0.00 0.03 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 -0.01 -0.02 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 -0.43 -0.02 -0.35 0.39 0.02 0.26 -0.30 -0.02 11 1 -0.43 -0.09 0.03 -0.39 -0.09 0.03 0.53 0.11 -0.04 12 1 -0.14 -0.44 0.01 0.06 0.16 0.00 0.15 0.48 -0.01 13 1 -0.25 0.28 0.02 -0.47 0.52 0.04 -0.35 0.38 0.03 14 1 -0.10 -0.32 0.01 0.06 0.18 -0.01 -0.04 -0.13 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.499851613.550891906.87898 X 0.99991 0.00769 0.01128 Y -0.00750 0.99984 -0.01640 Z -0.01140 0.01632 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20846 0.05368 0.04542 Rotational constants (GHZ): 4.34354 1.11849 0.94644 Zero-point vibrational energy 365009.3 (Joules/Mol) 87.23932 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.51 217.25 295.72 495.67 573.52 (Kelvin) 600.56 786.16 843.06 908.55 1026.60 1103.22 1111.25 1221.78 1246.01 1297.05 1340.53 1411.56 1443.63 1448.68 1458.78 1517.73 1576.20 1597.21 1657.00 1684.99 1714.76 1739.96 1765.53 1855.08 1929.86 1961.12 2058.05 2151.59 2205.31 2216.63 2358.71 2390.30 4448.79 4488.38 4568.41 4579.81 4585.13 4593.73 4607.69 4617.89 Zero-point correction= 0.139025 (Hartree/Particle) Thermal correction to Energy= 0.146197 Thermal correction to Enthalpy= 0.147141 Thermal correction to Gibbs Free Energy= 0.106976 Sum of electronic and zero-point Energies= -384.734149 Sum of electronic and thermal Energies= -384.726977 Sum of electronic and thermal Enthalpies= -384.726033 Sum of electronic and thermal Free Energies= -384.766199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.740 27.850 84.536 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.638 Vibrational 89.963 21.888 15.635 Vibration 1 0.598 1.968 4.138 Vibration 2 0.618 1.902 2.660 Vibration 3 0.640 1.832 2.083 Vibration 4 0.723 1.586 1.191 Vibration 5 0.765 1.473 0.968 Vibration 6 0.780 1.432 0.901 Vibration 7 0.902 1.148 0.552 Vibration 8 0.943 1.062 0.474 Q Log10(Q) Ln(Q) Total Bot 0.623362D-49 -49.205259 -113.299297 Total V=0 0.551477D+15 14.741527 33.943621 Vib (Bot) 0.297863D-62 -62.525983 -143.971397 Vib (Bot) 1 0.292303D+01 0.465833 1.072621 Vib (Bot) 2 0.134249D+01 0.127912 0.294529 Vib (Bot) 3 0.968040D+00 -0.014107 -0.032482 Vib (Bot) 4 0.537443D+00 -0.269668 -0.620933 Vib (Bot) 5 0.447592D+00 -0.349117 -0.803873 Vib (Bot) 6 0.421497D+00 -0.375205 -0.863942 Vib (Bot) 7 0.288196D+00 -0.540312 -1.244113 Vib (Bot) 8 0.258503D+00 -0.587535 -1.352850 Vib (V=0) 0.263514D+02 1.420803 3.271520 Vib (V=0) 1 0.346549D+01 0.539764 1.242853 Vib (V=0) 2 0.193258D+01 0.286138 0.658857 Vib (V=0) 3 0.158954D+01 0.201272 0.463446 Vib (V=0) 4 0.123406D+01 0.091336 0.210310 Vib (V=0) 5 0.117107D+01 0.068584 0.157920 Vib (V=0) 6 0.115396D+01 0.062190 0.143197 Vib (V=0) 7 0.107711D+01 0.032260 0.074282 Vib (V=0) 8 0.106287D+01 0.026480 0.060974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.404748D+06 5.607185 12.911020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020653 -0.000018648 -0.000015584 2 6 0.000008412 0.000014128 0.000019934 3 6 0.000022472 -0.000006398 0.000000331 4 6 -0.000002323 -0.000048574 -0.000017395 5 6 -0.000031414 0.000030281 0.000023374 6 6 0.000027234 0.000009359 -0.000005333 7 6 -0.000091320 0.000093324 -0.000028223 8 6 0.000023511 0.000014289 0.000092648 9 8 0.000055269 -0.000086773 -0.000010861 10 1 -0.000007312 -0.000005060 -0.000006357 11 1 0.000000462 -0.000007364 0.000001815 12 1 -0.000002719 -0.000003158 0.000008563 13 1 0.000010215 0.000010079 0.000014102 14 1 0.000000667 -0.000004023 -0.000004681 15 1 0.000012783 -0.000004156 -0.000006569 16 1 -0.000011592 0.000012772 -0.000046959 17 1 0.000006309 -0.000000078 -0.000018804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093324 RMS 0.000031288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103210 RMS 0.000015793 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 --- 0.00273 0.01638 0.01756 0.01758 0.02080 Eigenvalues --- 0.02391 0.02474 0.02660 0.02773 0.02801 Eigenvalues --- 0.02858 0.03383 0.05112 0.09890 0.10507 Eigenvalues --- 0.11055 0.11093 0.11582 0.12022 0.12369 Eigenvalues --- 0.12853 0.13580 0.18951 0.19233 0.19442 Eigenvalues --- 0.19963 0.23013 0.25469 0.25944 0.29401 Eigenvalues --- 0.31543 0.33937 0.34637 0.35086 0.35643 Eigenvalues --- 0.35651 0.35939 0.36019 0.36153 0.36600 Eigenvalues --- 0.41731 0.42382 0.47005 0.47095 0.50968 Angle between quadratic step and forces= 63.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044527 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63923 -0.00002 0.00000 -0.00006 -0.00006 2.63917 R2 2.63821 0.00001 0.00000 0.00005 0.00005 2.63826 R3 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 R4 2.64189 0.00001 0.00000 0.00004 0.00004 2.64194 R5 2.05209 0.00000 0.00000 0.00000 0.00000 2.05210 R6 2.63499 -0.00001 0.00000 -0.00004 -0.00004 2.63495 R7 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R8 2.64775 0.00002 0.00000 0.00008 0.00008 2.64782 R9 2.05136 -0.00001 0.00000 -0.00003 -0.00003 2.05133 R10 2.64576 -0.00002 0.00000 -0.00006 -0.00006 2.64569 R11 2.81900 0.00000 0.00000 -0.00003 -0.00003 2.81897 R12 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R13 2.79080 -0.00002 0.00000 -0.00009 -0.00009 2.79072 R14 2.72159 0.00010 0.00000 0.00052 0.00052 2.72211 R15 2.06199 -0.00001 0.00000 -0.00003 -0.00003 2.06195 R16 2.71162 0.00001 0.00000 -0.00011 -0.00011 2.71151 R17 2.05959 0.00000 0.00000 0.00003 0.00003 2.05963 R18 2.05947 0.00001 0.00000 0.00007 0.00007 2.05953 A1 2.09611 0.00000 0.00000 -0.00002 -0.00002 2.09609 A2 2.09675 0.00000 0.00000 -0.00003 -0.00003 2.09672 A3 2.09031 0.00000 0.00000 0.00004 0.00004 2.09035 A4 2.08938 0.00001 0.00000 0.00007 0.00007 2.08945 A5 2.09674 -0.00001 0.00000 -0.00002 -0.00002 2.09672 A6 2.09705 0.00000 0.00000 -0.00004 -0.00004 2.09700 A7 2.09811 0.00000 0.00000 -0.00001 -0.00001 2.09810 A8 2.09503 -0.00001 0.00000 -0.00009 -0.00009 2.09494 A9 2.09004 0.00001 0.00000 0.00010 0.00010 2.09014 A10 2.09946 -0.00002 0.00000 -0.00010 -0.00010 2.09936 A11 2.10728 0.00002 0.00000 0.00020 0.00020 2.10748 A12 2.07630 0.00000 0.00000 -0.00011 -0.00011 2.07619 A13 2.08219 0.00002 0.00000 0.00013 0.00013 2.08231 A14 2.10899 -0.00001 0.00000 -0.00007 -0.00007 2.10892 A15 2.09191 -0.00001 0.00000 -0.00006 -0.00006 2.09185 A16 2.10105 -0.00001 0.00000 -0.00007 -0.00007 2.10098 A17 2.09350 0.00001 0.00000 0.00009 0.00009 2.09359 A18 2.08863 0.00000 0.00000 -0.00002 -0.00002 2.08861 A19 2.12680 0.00003 0.00000 0.00015 0.00015 2.12694 A20 2.04689 0.00000 0.00000 -0.00003 -0.00003 2.04686 A21 2.01080 0.00000 0.00000 0.00017 0.00017 2.01097 A22 2.04575 -0.00002 0.00000 -0.00011 -0.00011 2.04564 A23 1.99243 0.00000 0.00000 -0.00029 -0.00029 1.99214 A24 2.09189 0.00003 0.00000 0.00024 0.00024 2.09213 A25 2.06984 0.00001 0.00000 -0.00002 -0.00002 2.06982 A26 2.01750 0.00002 0.00000 0.00041 0.00041 2.01790 A27 2.01273 -0.00002 0.00000 -0.00002 -0.00002 2.01271 A28 2.02107 -0.00004 0.00000 -0.00043 -0.00043 2.02064 D1 0.00198 0.00000 0.00000 -0.00011 -0.00011 0.00187 D2 3.13681 0.00000 0.00000 -0.00002 -0.00002 3.13679 D3 -3.13332 0.00000 0.00000 -0.00006 -0.00006 -3.13338 D4 0.00151 0.00000 0.00000 0.00002 0.00002 0.00154 D5 0.00765 0.00000 0.00000 0.00010 0.00010 0.00775 D6 -3.13464 0.00000 0.00000 0.00014 0.00014 -3.13450 D7 -3.14021 0.00000 0.00000 0.00005 0.00005 -3.14016 D8 0.00069 0.00000 0.00000 0.00009 0.00009 0.00078 D9 -0.00551 0.00000 0.00000 0.00004 0.00004 -0.00547 D10 3.13112 0.00000 0.00000 0.00004 0.00004 3.13116 D11 -3.14035 0.00000 0.00000 -0.00004 -0.00004 -3.14039 D12 -0.00371 0.00000 0.00000 -0.00004 -0.00004 -0.00375 D13 -0.00056 0.00000 0.00000 0.00003 0.00003 -0.00053 D14 3.12243 0.00000 0.00000 -0.00005 -0.00005 3.12237 D15 -3.13721 0.00000 0.00000 0.00003 0.00003 -3.13718 D16 -0.01422 0.00000 0.00000 -0.00005 -0.00005 -0.01427 D17 0.01008 0.00000 0.00000 -0.00004 -0.00004 0.01004 D18 -3.11650 0.00000 0.00000 0.00003 0.00003 -3.11646 D19 -3.11324 0.00000 0.00000 0.00004 0.00004 -3.11320 D20 0.04337 0.00000 0.00000 0.00011 0.00011 0.04348 D21 -0.01363 0.00000 0.00000 -0.00003 -0.00003 -0.01365 D22 3.12866 0.00000 0.00000 -0.00006 -0.00006 3.12860 D23 3.11310 0.00000 0.00000 -0.00010 -0.00010 3.11300 D24 -0.02780 0.00000 0.00000 -0.00014 -0.00014 -0.02793 D25 0.85578 0.00000 0.00000 0.00058 0.00058 0.85636 D26 -0.34303 0.00001 0.00000 0.00070 0.00070 -0.34232 D27 -2.76446 0.00000 0.00000 0.00101 0.00101 -2.76345 D28 -2.27071 0.00000 0.00000 0.00065 0.00065 -2.27006 D29 2.81366 0.00001 0.00000 0.00078 0.00078 2.81444 D30 0.39223 0.00000 0.00000 0.00109 0.00109 0.39332 D31 2.64274 -0.00001 0.00000 -0.00034 -0.00034 2.64240 D32 -0.01324 0.00001 0.00000 0.00025 0.00025 -0.01298 D33 -0.01118 -0.00002 0.00000 -0.00086 -0.00086 -0.01204 D34 -2.66715 0.00000 0.00000 -0.00026 -0.00026 -2.66742 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-7.863687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,10) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.398 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0862 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4011 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4001 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4918 -DE/DX = 0.0 ! ! R12 R(6,14) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4768 -DE/DX = 0.0 ! ! R14 R(7,9) 1.4402 -DE/DX = 0.0001 ! ! R15 R(7,15) 1.0912 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4349 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0983 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1349 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.7658 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7128 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1342 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2126 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0363 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.7505 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.29 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.7383 -DE/DX = 0.0 ! ! A12 A(5,4,13) 118.9633 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3005 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8364 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.8575 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3815 -DE/DX = 0.0 ! ! A17 A(1,6,14) 119.9488 -DE/DX = 0.0 ! ! A18 A(5,6,14) 119.6697 -DE/DX = 0.0 ! ! A19 A(5,7,8) 121.8565 -DE/DX = 0.0 ! ! A20 A(5,7,9) 117.2781 -DE/DX = 0.0 ! ! A21 A(5,7,15) 115.2103 -DE/DX = 0.0 ! ! A22 A(8,7,15) 117.2129 -DE/DX = 0.0 ! ! A23 A(9,7,15) 114.158 -DE/DX = 0.0 ! ! A24 A(7,8,16) 119.8563 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.593 -DE/DX = 0.0 ! ! A26 A(9,8,16) 115.5942 -DE/DX = 0.0 ! ! A27 A(9,8,17) 115.321 -DE/DX = 0.0 ! ! A28 A(16,8,17) 115.7989 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1133 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.7262 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -179.5261 -DE/DX = 0.0 ! ! D4 D(10,1,2,11) 0.0867 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4386 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -179.6014 -DE/DX = 0.0 ! ! D7 D(10,1,6,5) -179.9206 -DE/DX = 0.0 ! ! D8 D(10,1,6,14) 0.0394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3158 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.4002 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.9286 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.2126 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0322 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 178.9018 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.749 -DE/DX = 0.0 ! ! D16 D(12,3,4,13) -0.815 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.5775 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.5622 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) -178.3753 -DE/DX = 0.0 ! ! D20 D(13,4,5,7) 2.485 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.7808 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) 179.2591 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.3675 -DE/DX = 0.0 ! ! D24 D(7,5,6,14) -1.5926 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 49.0326 -DE/DX = 0.0 ! ! D26 D(4,5,7,9) -19.654 -DE/DX = 0.0 ! ! D27 D(4,5,7,15) -158.3919 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -130.1024 -DE/DX = 0.0 ! ! D29 D(6,5,7,9) 161.2111 -DE/DX = 0.0 ! ! D30 D(6,5,7,15) 22.4732 -DE/DX = 0.0 ! ! D31 D(5,7,8,16) 151.4178 -DE/DX = 0.0 ! ! D32 D(5,7,8,17) -0.7584 -DE/DX = 0.0 ! ! D33 D(15,7,8,16) -0.6405 -DE/DX = 0.0 ! ! 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SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 16 minutes 30.2 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 06:37:13 2014.