Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124481/Gau-1172.inp" -scrdir="/scratch/webmo-13362/124481/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1173. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- 1. p-toluic acid ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 4 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 7 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.50549 B2 1.40066 B3 1.39129 B4 1.39803 B5 1.39854 B6 1.39302 B7 1.08694 B8 1.08403 B9 1.48343 B10 1.36065 B11 0.9721 B12 1.21355 B13 1.08507 B14 1.08694 B15 1.0918 B16 1.09401 B17 1.09191 A1 120.82146 A2 121.14591 A3 119.82134 A4 119.87229 A5 119.61583 A6 119.40924 A7 119.87876 A8 118.05007 A9 112.75264 A10 105.31304 A11 125.04172 A12 121.22089 A13 119.34067 A14 111.17544 A15 110.65789 A16 111.13636 D1 178.61664 D2 0.14558 D3 0.04069 D4 -0.04657 D5 179.72015 D6 179.69188 D7 179.85254 D8 -179.99388 D9 -179.96341 D10 0.04031 D11 179.8749 D12 179.54441 D13 152.5808 D14 -87.73749 D15 31.85434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 estimate D2E/DX2 ! ! R2 R(1,16) 1.0918 estimate D2E/DX2 ! ! R3 R(1,17) 1.094 estimate D2E/DX2 ! ! R4 R(1,18) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.4007 estimate D2E/DX2 ! ! R6 R(2,7) 1.3996 estimate D2E/DX2 ! ! R7 R(3,4) 1.3913 estimate D2E/DX2 ! ! R8 R(3,15) 1.0869 estimate D2E/DX2 ! ! R9 R(4,5) 1.398 estimate D2E/DX2 ! ! R10 R(4,14) 1.0851 estimate D2E/DX2 ! ! R11 R(5,6) 1.3985 estimate D2E/DX2 ! ! R12 R(5,10) 1.4834 estimate D2E/DX2 ! ! R13 R(6,7) 1.393 estimate D2E/DX2 ! ! R14 R(6,9) 1.084 estimate D2E/DX2 ! ! R15 R(7,8) 1.0869 estimate D2E/DX2 ! ! R16 R(10,11) 1.3607 estimate D2E/DX2 ! ! R17 R(10,13) 1.2136 estimate D2E/DX2 ! ! R18 R(11,12) 0.9721 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.1754 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.6579 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.1364 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.7354 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.3086 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.6842 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8215 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9102 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2596 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.1459 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.3407 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.5133 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8213 estimate D2E/DX2 ! ! A14 A(3,4,14) 121.2209 estimate D2E/DX2 ! ! A15 A(5,4,14) 118.9572 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8723 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.0501 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.0774 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6158 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8788 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.5049 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.2842 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3064 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4092 estimate D2E/DX2 ! ! A25 A(5,10,11) 112.7526 estimate D2E/DX2 ! ! A26 A(5,10,13) 125.0417 estimate D2E/DX2 ! ! A27 A(11,10,13) 122.2056 estimate D2E/DX2 ! ! A28 A(10,11,12) 105.313 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 152.5808 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -28.5132 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -87.7375 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 91.1685 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 31.8543 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -149.2397 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 178.6166 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -1.5212 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.3177 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 179.5444 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.6213 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 1.5245 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.3121 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.5421 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.1456 estimate D2E/DX2 ! ! D16 D(2,3,4,14) 179.8749 estimate D2E/DX2 ! ! D17 D(15,3,4,5) -179.7163 estimate D2E/DX2 ! ! D18 D(15,3,4,14) 0.013 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0407 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8525 estimate D2E/DX2 ! ! D21 D(14,4,5,6) -179.6948 estimate D2E/DX2 ! ! D22 D(14,4,5,10) 0.1171 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0466 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.6919 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.8506 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.1121 estimate D2E/DX2 ! ! D27 D(4,5,10,11) -179.9939 estimate D2E/DX2 ! ! D28 D(4,5,10,13) 0.0403 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -0.1864 estimate D2E/DX2 ! ! D30 D(6,5,10,13) 179.8478 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.1339 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.7202 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.8706 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.0166 estimate D2E/DX2 ! ! D35 D(5,10,11,12) -179.9634 estimate D2E/DX2 ! ! D36 D(13,10,11,12) 0.0035 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505488 3 6 0 1.202842 0.000000 2.223136 4 6 0 1.210898 0.028747 3.614111 5 6 0 0.002103 0.055176 4.315960 6 6 0 -1.209328 0.051742 3.617149 7 6 0 -1.200605 0.022927 2.224456 8 1 0 -2.144104 0.015723 1.684838 9 1 0 -2.146731 0.067180 4.161353 10 6 0 0.056503 0.081987 5.798149 11 8 0 -1.178050 0.106158 6.369700 12 1 0 -1.016919 0.122708 7.328213 13 8 0 1.074910 0.083565 6.458115 14 1 0 2.141969 0.026756 4.171324 15 1 0 2.145519 -0.025154 1.682621 16 1 0 -0.903707 -0.468822 -0.394384 17 1 0 0.040412 1.022874 -0.385954 18 1 0 0.865062 -0.537498 -0.393729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505488 0.000000 3 C 2.527680 1.400660 0.000000 4 C 3.811679 2.431747 1.391295 0.000000 5 C 4.316313 2.811014 2.413447 1.398026 0.000000 6 C 3.814304 2.433981 2.786487 2.420337 1.398540 7 C 2.527881 1.399605 2.403557 2.783257 2.412868 8 H 2.726923 2.151649 3.389994 3.870181 3.395669 9 H 4.682929 3.415638 3.870508 3.402150 2.154422 10 C 5.799004 4.293816 3.755201 2.470928 1.483429 11 O 6.478592 5.005959 4.782667 3.647786 2.369221 12 H 7.399451 5.912132 5.568141 4.332038 3.180666 13 O 6.547493 5.068622 4.237734 2.847781 2.395944 14 H 4.689210 3.419858 2.162894 1.085073 2.144937 15 H 2.726738 2.152966 1.086936 2.146410 3.396345 16 H 1.091796 2.155457 3.392456 4.559294 4.825185 17 H 1.094013 2.150688 3.033952 4.284722 4.800615 18 H 1.091906 2.155054 2.692765 4.062390 4.824637 6 7 8 9 10 6 C 0.000000 7 C 1.393018 0.000000 8 H 2.146842 1.086936 0.000000 9 H 1.084030 2.156080 2.477052 0.000000 10 C 2.521905 3.788811 4.665447 2.744733 0.000000 11 O 2.753267 4.146140 4.784284 2.411774 1.360653 12 H 3.716726 5.108035 5.755838 3.362820 1.869488 13 O 3.645524 4.806819 5.757676 3.956558 1.213553 14 H 3.396899 3.868218 4.955115 4.288902 2.645521 15 H 3.873410 3.390051 4.289819 4.957424 4.616605 16 H 4.056697 2.681099 2.469115 4.752594 6.290696 17 H 4.304623 3.058474 3.174058 5.135655 6.255291 18 H 4.553837 3.381708 3.698861 5.494115 6.275100 11 12 13 14 15 11 O 0.000000 12 H 0.972103 0.000000 13 O 2.254808 2.265910 0.000000 14 H 3.982674 4.466959 2.524134 0.000000 15 H 5.747353 6.472680 4.895239 2.489247 0.000000 16 H 6.794019 7.746046 7.153796 5.510665 3.715989 17 H 6.925596 7.838151 6.985253 5.116403 3.131907 18 H 7.094545 7.975343 6.883133 4.773739 2.492648 16 17 18 16 H 0.000000 17 H 1.765386 0.000000 18 H 1.770102 1.764899 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614910 -0.039277 0.015011 2 6 0 -2.109831 -0.014244 -0.009576 3 6 0 -1.412184 1.200308 -0.009305 4 6 0 -0.021246 1.231213 -0.003200 5 6 0 0.700753 0.034056 -0.000289 6 6 0 0.022023 -1.188737 -0.004386 7 6 0 -1.370910 -1.202894 -0.010364 8 1 0 -1.894965 -2.155121 -0.018160 9 1 0 0.581770 -2.117067 -0.007184 10 6 0 2.182086 0.112831 0.002853 11 8 0 2.774209 -1.112224 0.005378 12 1 0 3.730081 -0.935345 0.007877 13 8 0 2.825129 1.142008 0.003805 14 1 0 0.520452 2.171396 -0.005009 15 1 0 -1.968490 2.134067 -0.016229 16 1 0 -4.002039 -0.944828 -0.456293 17 1 0 -3.984553 -0.015209 1.044404 18 1 0 -4.031642 0.824290 -0.507334 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7944069 0.7872977 0.6546754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4699501343 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.45D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.288315852 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17679 -19.11690 -10.31118 -10.20152 -10.19572 Alpha occ. eigenvalues -- -10.19166 -10.18934 -10.18565 -10.18513 -10.17979 Alpha occ. eigenvalues -- -1.11407 -1.02379 -0.87772 -0.79981 -0.76239 Alpha occ. eigenvalues -- -0.72051 -0.65012 -0.62503 -0.58922 -0.53734 Alpha occ. eigenvalues -- -0.50100 -0.47464 -0.47104 -0.45872 -0.45285 Alpha occ. eigenvalues -- -0.43698 -0.43612 -0.40937 -0.40068 -0.37088 Alpha occ. eigenvalues -- -0.36960 -0.35566 -0.33235 -0.29021 -0.27033 Alpha occ. eigenvalues -- -0.26364 Alpha virt. eigenvalues -- -0.06111 -0.02807 -0.00280 0.00504 0.02019 Alpha virt. eigenvalues -- 0.02542 0.02679 0.04600 0.04881 0.05231 Alpha virt. eigenvalues -- 0.05619 0.06027 0.07302 0.08134 0.08503 Alpha virt. eigenvalues -- 0.09557 0.10313 0.10556 0.12436 0.13062 Alpha virt. eigenvalues -- 0.13639 0.13710 0.14510 0.14769 0.15556 Alpha virt. eigenvalues -- 0.15881 0.16835 0.17256 0.17730 0.18837 Alpha virt. eigenvalues -- 0.19067 0.19361 0.20066 0.20598 0.20718 Alpha virt. eigenvalues -- 0.21436 0.22420 0.23246 0.24080 0.24191 Alpha virt. eigenvalues -- 0.24333 0.24551 0.25447 0.26062 0.27298 Alpha virt. eigenvalues -- 0.28240 0.28539 0.28855 0.28940 0.29710 Alpha virt. eigenvalues -- 0.30984 0.31896 0.33190 0.33792 0.36662 Alpha virt. eigenvalues -- 0.37902 0.39034 0.41516 0.42759 0.43946 Alpha virt. eigenvalues -- 0.45525 0.45862 0.48355 0.48794 0.49439 Alpha virt. eigenvalues -- 0.51140 0.51662 0.52350 0.52670 0.54058 Alpha virt. eigenvalues -- 0.54556 0.56068 0.57797 0.58037 0.58519 Alpha virt. eigenvalues -- 0.59716 0.60302 0.61006 0.61585 0.62852 Alpha virt. eigenvalues -- 0.63401 0.64275 0.64530 0.66985 0.67492 Alpha virt. eigenvalues -- 0.68339 0.68746 0.70042 0.70780 0.73157 Alpha virt. eigenvalues -- 0.74699 0.75536 0.76054 0.77607 0.78594 Alpha virt. eigenvalues -- 0.79523 0.80977 0.82605 0.83093 0.84176 Alpha virt. eigenvalues -- 0.85184 0.87304 0.88224 0.90981 0.91840 Alpha virt. eigenvalues -- 0.97134 0.97409 0.97523 0.99759 1.01368 Alpha virt. eigenvalues -- 1.03091 1.04196 1.04714 1.07165 1.07714 Alpha virt. eigenvalues -- 1.09467 1.10578 1.11948 1.14377 1.16979 Alpha virt. eigenvalues -- 1.18541 1.19306 1.20705 1.21656 1.23122 Alpha virt. eigenvalues -- 1.24437 1.26295 1.29249 1.29918 1.31627 Alpha virt. eigenvalues -- 1.31877 1.33643 1.34924 1.35955 1.36355 Alpha virt. eigenvalues -- 1.38640 1.41473 1.45786 1.48917 1.50326 Alpha virt. eigenvalues -- 1.52696 1.55113 1.56112 1.58259 1.58980 Alpha virt. eigenvalues -- 1.62569 1.63426 1.66816 1.71100 1.74476 Alpha virt. eigenvalues -- 1.75920 1.77214 1.79625 1.81042 1.82167 Alpha virt. eigenvalues -- 1.83530 1.84783 1.87957 1.92382 1.92888 Alpha virt. eigenvalues -- 1.96907 1.98074 2.03906 2.06860 2.10967 Alpha virt. eigenvalues -- 2.18483 2.20198 2.22194 2.23629 2.28194 Alpha virt. eigenvalues -- 2.31315 2.34589 2.34968 2.36046 2.39770 Alpha virt. eigenvalues -- 2.48052 2.51436 2.52144 2.59740 2.61400 Alpha virt. eigenvalues -- 2.64697 2.66514 2.68503 2.69821 2.71651 Alpha virt. eigenvalues -- 2.74729 2.75684 2.76329 2.76816 2.78474 Alpha virt. eigenvalues -- 2.80829 2.86658 2.87333 2.90281 2.92189 Alpha virt. eigenvalues -- 2.95257 2.97546 3.05317 3.08939 3.09549 Alpha virt. eigenvalues -- 3.11062 3.11898 3.12799 3.13433 3.16115 Alpha virt. eigenvalues -- 3.22488 3.25855 3.29604 3.30218 3.31709 Alpha virt. eigenvalues -- 3.32842 3.33833 3.37021 3.37532 3.41042 Alpha virt. eigenvalues -- 3.42886 3.43321 3.44426 3.48786 3.49811 Alpha virt. eigenvalues -- 3.52190 3.53754 3.54306 3.56654 3.59079 Alpha virt. eigenvalues -- 3.59975 3.62234 3.62778 3.62919 3.64610 Alpha virt. eigenvalues -- 3.66836 3.68391 3.72431 3.78025 3.79898 Alpha virt. eigenvalues -- 3.80959 3.82846 3.84927 3.87487 3.93594 Alpha virt. eigenvalues -- 3.94525 4.01562 4.02962 4.07414 4.07454 Alpha virt. eigenvalues -- 4.12322 4.14819 4.17244 4.25005 4.29540 Alpha virt. eigenvalues -- 4.52886 4.61792 4.66206 4.80535 4.88969 Alpha virt. eigenvalues -- 4.95884 5.04919 5.25666 5.29716 5.54020 Alpha virt. eigenvalues -- 5.83575 6.12304 6.74875 6.80451 6.87598 Alpha virt. eigenvalues -- 6.95663 7.01389 7.07638 7.16864 7.24009 Alpha virt. eigenvalues -- 7.30721 7.38003 23.67132 23.91413 23.99820 Alpha virt. eigenvalues -- 24.02041 24.12847 24.13696 24.17012 24.19715 Alpha virt. eigenvalues -- 49.93356 50.05357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.673592 -0.106903 -0.005680 0.005263 -0.230314 0.102287 2 C -0.106903 5.376292 -0.064753 0.483329 -0.416950 0.575269 3 C -0.005680 -0.064753 6.844255 -1.420537 0.296071 -0.067895 4 C 0.005263 0.483329 -1.420537 8.055471 -0.145198 -1.070685 5 C -0.230314 -0.416950 0.296071 -0.145198 6.046035 -0.569715 6 C 0.102287 0.575269 -0.067895 -1.070685 -0.569715 11.027417 7 C -0.106313 -0.100458 0.190891 0.273458 0.816727 -3.883440 8 H -0.004324 -0.077125 0.024879 -0.015746 0.017189 0.020985 9 H 0.004645 0.034590 -0.007643 0.004140 -0.073307 0.452489 10 C -0.050645 -0.193372 0.184143 -0.156593 -0.258890 -0.223452 11 O 0.001689 0.026866 -0.023334 0.067481 0.389326 -0.144151 12 H -0.000306 -0.005501 0.009068 0.003322 -0.114182 -0.015516 13 O 0.001897 0.007600 0.067091 -0.140900 0.053549 0.036596 14 H 0.002755 0.035980 -0.068654 0.448998 -0.068920 0.026000 15 H -0.007908 -0.079319 0.396417 -0.020922 0.027578 -0.011878 16 H 0.434877 -0.086575 -0.003321 -0.004155 -0.000427 0.024258 17 H 0.354039 0.036267 -0.024881 0.001613 0.002271 0.001978 18 H 0.439580 -0.085979 0.001140 0.019846 -0.001551 -0.003935 7 8 9 10 11 12 1 C -0.106313 -0.004324 0.004645 -0.050645 0.001689 -0.000306 2 C -0.100458 -0.077125 0.034590 -0.193372 0.026866 -0.005501 3 C 0.190891 0.024879 -0.007643 0.184143 -0.023334 0.009068 4 C 0.273458 -0.015746 0.004140 -0.156593 0.067481 0.003322 5 C 0.816727 0.017189 -0.073307 -0.258890 0.389326 -0.114182 6 C -3.883440 0.020985 0.452489 -0.223452 -0.144151 -0.015516 7 C 8.750111 0.364023 -0.044298 0.031691 0.031073 -0.006058 8 H 0.364023 0.585644 -0.006008 0.000823 0.000139 -0.000004 9 H -0.044298 -0.006008 0.546226 -0.032791 0.007851 -0.000681 10 C 0.031691 0.000823 -0.032791 5.678079 -0.144240 0.128883 11 O 0.031073 0.000139 0.007851 -0.144240 8.076065 0.225158 12 H -0.006058 -0.000004 -0.000681 0.128883 0.225158 0.448511 13 O 0.024377 -0.000004 -0.000049 0.268409 -0.088568 0.020954 14 H -0.019647 0.000091 -0.000356 -0.015254 0.000429 -0.000067 15 H 0.026982 -0.000405 0.000086 0.000644 0.000049 -0.000001 16 H 0.002276 0.004006 -0.000057 -0.000112 0.000002 0.000000 17 H -0.016884 0.000756 0.000006 0.000475 0.000000 0.000000 18 H -0.002135 -0.000094 0.000022 -0.000465 0.000000 0.000000 13 14 15 16 17 18 1 C 0.001897 0.002755 -0.007908 0.434877 0.354039 0.439580 2 C 0.007600 0.035980 -0.079319 -0.086575 0.036267 -0.085979 3 C 0.067091 -0.068654 0.396417 -0.003321 -0.024881 0.001140 4 C -0.140900 0.448998 -0.020922 -0.004155 0.001613 0.019846 5 C 0.053549 -0.068920 0.027578 -0.000427 0.002271 -0.001551 6 C 0.036596 0.026000 -0.011878 0.024258 0.001978 -0.003935 7 C 0.024377 -0.019647 0.026982 0.002276 -0.016884 -0.002135 8 H -0.000004 0.000091 -0.000405 0.004006 0.000756 -0.000094 9 H -0.000049 -0.000356 0.000086 -0.000057 0.000006 0.000022 10 C 0.268409 -0.015254 0.000644 -0.000112 0.000475 -0.000465 11 O -0.088568 0.000429 0.000049 0.000002 0.000000 0.000000 12 H 0.020954 -0.000067 -0.000001 0.000000 0.000000 0.000000 13 O 8.256353 0.004851 0.000048 -0.000001 0.000000 0.000002 14 H 0.004851 0.533354 -0.005485 0.000020 0.000005 -0.000046 15 H 0.000048 -0.005485 0.582898 -0.000100 0.000838 0.003688 16 H -0.000001 0.000020 -0.000100 0.560727 -0.030363 -0.025923 17 H 0.000000 0.000005 0.000838 -0.030363 0.559071 -0.030980 18 H 0.000002 -0.000046 0.003688 -0.025923 -0.030980 0.560373 Mulliken charges: 1 1 C -0.508231 2 C 0.640743 3 C -0.327258 4 C -0.388183 5 C 0.230708 6 C -0.276611 7 C -0.332375 8 H 0.085174 9 H 0.115134 10 C 0.782667 11 O -0.425835 12 H 0.306419 13 O -0.512202 14 H 0.125945 15 H 0.086789 16 H 0.124869 17 H 0.145788 18 H 0.126458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111116 2 C 0.640743 3 C -0.240469 4 C -0.262239 5 C 0.230708 6 C -0.161477 7 C -0.247201 10 C 0.782667 11 O -0.119415 13 O -0.512202 Electronic spatial extent (au): = 1673.9866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2361 Y= -1.4100 Z= 0.0331 Tot= 2.6437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2040 YY= -57.6939 ZZ= -61.1127 XY= -6.2028 XZ= -0.0978 YZ= -0.0066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7995 YY= -0.6903 ZZ= -4.1092 XY= -6.2028 XZ= -0.0978 YZ= -0.0066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8378 YYY= -1.9018 ZZZ= 0.8289 XYY= -6.8522 XXY= -25.1596 XXZ= 0.3484 XZZ= 8.7120 YZZ= 0.1189 YYZ= -0.6776 XYZ= -0.0268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1531.5328 YYYY= -395.1614 ZZZZ= -73.9081 XXXY= -103.6893 XXXZ= -0.0741 YYYX= -9.0551 YYYZ= 0.0883 ZZZX= -2.8348 ZZZY= -0.0429 XXYY= -365.7481 XXZZ= -297.1954 YYZZ= -88.6900 XXYZ= -0.2830 YYXZ= 2.5878 ZZXY= -0.4650 N-N= 4.844699501343D+02 E-N=-2.043019779178D+03 KE= 4.583777419642D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118561 -0.001263632 0.000546692 2 6 -0.000050612 0.000198465 0.003636999 3 6 0.000520907 0.000096116 0.002524178 4 6 -0.001671229 -0.000191228 -0.004769518 5 6 0.000777859 0.000094491 0.001989230 6 6 0.002112618 -0.000197973 -0.004402230 7 6 -0.000534460 0.000083425 0.002289247 8 1 0.001372911 0.000017790 0.000938135 9 1 0.001661817 -0.000009572 -0.001212156 10 6 0.003897511 -0.000036566 -0.000507915 11 8 0.004840442 0.000034961 0.004846025 12 1 -0.001823137 -0.000016956 -0.001750649 13 8 -0.007934607 0.000033859 -0.002724975 14 1 -0.001776453 0.000027204 -0.001103825 15 1 -0.001367682 0.000041184 0.000947730 16 1 0.000361315 0.000514758 -0.000358722 17 1 0.000025769 0.000041573 -0.000503317 18 1 -0.000294409 0.000532102 -0.000384929 ------------------------------------------------------------------- Cartesian Forces: Max 0.007934607 RMS 0.002090427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008140153 RMS 0.001584971 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.00985 0.01376 0.01515 0.01775 Eigenvalues --- 0.02096 0.02124 0.02129 0.02143 0.02147 Eigenvalues --- 0.02158 0.02168 0.02212 0.07149 0.07244 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22968 Eigenvalues --- 0.23999 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.31808 0.34180 0.34353 0.34593 0.34606 Eigenvalues --- 0.35169 0.35169 0.35388 0.35512 0.41954 Eigenvalues --- 0.42077 0.45677 0.45811 0.46234 0.46961 Eigenvalues --- 0.52816 0.52950 0.98298 RFO step: Lambda=-5.03716020D-04 EMin= 6.93352381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686153 RMS(Int)= 0.00002997 Iteration 2 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84496 0.00070 0.00000 0.00220 0.00220 2.84716 R2 2.06320 -0.00039 0.00000 -0.00112 -0.00112 2.06207 R3 2.06739 0.00022 0.00000 0.00063 0.00063 2.06802 R4 2.06340 -0.00036 0.00000 -0.00103 -0.00103 2.06237 R5 2.64686 -0.00234 0.00000 -0.00513 -0.00513 2.64173 R6 2.64487 -0.00246 0.00000 -0.00535 -0.00536 2.63951 R7 2.62917 -0.00490 0.00000 -0.01040 -0.01040 2.61876 R8 2.05401 -0.00166 0.00000 -0.00471 -0.00471 2.04930 R9 2.64189 -0.00160 0.00000 -0.00349 -0.00349 2.63840 R10 2.05049 -0.00209 0.00000 -0.00590 -0.00590 2.04459 R11 2.64286 -0.00186 0.00000 -0.00407 -0.00407 2.63879 R12 2.80328 -0.00017 0.00000 -0.00051 -0.00051 2.80277 R13 2.63242 -0.00475 0.00000 -0.01013 -0.01013 2.62229 R14 2.04852 -0.00205 0.00000 -0.00575 -0.00575 2.04277 R15 2.05401 -0.00166 0.00000 -0.00471 -0.00471 2.04931 R16 2.57126 -0.00144 0.00000 -0.00272 -0.00272 2.56854 R17 2.29328 -0.00814 0.00000 -0.00828 -0.00828 2.28501 R18 1.83701 -0.00203 0.00000 -0.00383 -0.00383 1.83318 A1 1.94038 0.00060 0.00000 0.00419 0.00418 1.94456 A2 1.93134 0.00030 0.00000 0.00095 0.00095 1.93229 A3 1.93970 0.00061 0.00000 0.00426 0.00425 1.94395 A4 1.88034 -0.00060 0.00000 -0.00457 -0.00457 1.87577 A5 1.89034 -0.00036 0.00000 -0.00058 -0.00060 1.88974 A6 1.87944 -0.00063 0.00000 -0.00482 -0.00482 1.87463 A7 2.10873 0.00002 0.00000 0.00014 0.00014 2.10887 A8 2.11028 -0.00005 0.00000 -0.00014 -0.00013 2.11015 A9 2.06402 0.00003 0.00000 -0.00001 -0.00002 2.06400 A10 2.11440 -0.00036 0.00000 -0.00181 -0.00181 2.11258 A11 2.08289 0.00033 0.00000 0.00181 0.00181 2.08470 A12 2.08590 0.00004 0.00000 0.00000 0.00000 2.08590 A13 2.09128 0.00147 0.00000 0.00642 0.00642 2.09770 A14 2.11570 -0.00077 0.00000 -0.00343 -0.00343 2.11227 A15 2.07620 -0.00070 0.00000 -0.00298 -0.00299 2.07321 A16 2.09217 -0.00226 0.00000 -0.00925 -0.00925 2.08292 A17 2.06036 0.00101 0.00000 0.00417 0.00417 2.06453 A18 2.13065 0.00124 0.00000 0.00508 0.00508 2.13573 A19 2.08769 0.00149 0.00000 0.00651 0.00651 2.09420 A20 2.09228 -0.00053 0.00000 -0.00189 -0.00189 2.09039 A21 2.10321 -0.00096 0.00000 -0.00461 -0.00461 2.09859 A22 2.11681 -0.00037 0.00000 -0.00185 -0.00185 2.11496 A23 2.08229 0.00032 0.00000 0.00178 0.00178 2.08407 A24 2.08408 0.00005 0.00000 0.00007 0.00007 2.08416 A25 1.96790 0.00359 0.00000 0.01435 0.01435 1.98225 A26 2.18239 0.00053 0.00000 0.00211 0.00211 2.18450 A27 2.13289 -0.00412 0.00000 -0.01646 -0.01646 2.11643 A28 1.83806 0.00277 0.00000 0.01725 0.01725 1.85531 D1 2.66304 0.00019 0.00000 0.00349 0.00350 2.66653 D2 -0.49765 0.00018 0.00000 0.00286 0.00286 -0.49478 D3 -1.53131 0.00002 0.00000 0.00112 0.00112 -1.53019 D4 1.59119 0.00001 0.00000 0.00049 0.00049 1.59168 D5 0.55596 -0.00017 0.00000 -0.00152 -0.00153 0.55443 D6 -2.60472 -0.00018 0.00000 -0.00215 -0.00216 -2.60688 D7 3.11745 0.00000 0.00000 -0.00028 -0.00028 3.11717 D8 -0.02655 0.00000 0.00000 -0.00028 -0.00028 -0.02683 D9 -0.00555 0.00001 0.00000 0.00034 0.00034 -0.00521 D10 3.13364 0.00001 0.00000 0.00034 0.00033 3.13398 D11 -3.11753 0.00000 0.00000 0.00032 0.00032 -3.11721 D12 0.02661 0.00000 0.00000 0.00028 0.00028 0.02689 D13 0.00545 0.00000 0.00000 -0.00030 -0.00030 0.00515 D14 -3.13360 -0.00001 0.00000 -0.00034 -0.00033 -3.13393 D15 0.00254 -0.00002 0.00000 -0.00075 -0.00075 0.00179 D16 3.13941 0.00002 0.00000 0.00065 0.00065 3.14006 D17 -3.13664 -0.00002 0.00000 -0.00075 -0.00075 -3.13739 D18 0.00023 0.00001 0.00000 0.00066 0.00065 0.00088 D19 0.00071 0.00002 0.00000 0.00110 0.00110 0.00181 D20 3.13902 0.00002 0.00000 0.00082 0.00082 3.13984 D21 -3.13627 -0.00001 0.00000 -0.00027 -0.00027 -3.13654 D22 0.00204 -0.00001 0.00000 -0.00055 -0.00055 0.00150 D23 -0.00081 -0.00002 0.00000 -0.00105 -0.00105 -0.00187 D24 3.13622 0.00000 0.00000 0.00019 0.00019 3.13641 D25 -3.13899 -0.00002 0.00000 -0.00076 -0.00076 -3.13975 D26 -0.00196 0.00001 0.00000 0.00048 0.00048 -0.00147 D27 -3.14149 0.00001 0.00000 0.00083 0.00083 -3.14066 D28 0.00070 0.00001 0.00000 0.00041 0.00041 0.00111 D29 -0.00325 0.00000 0.00000 0.00052 0.00052 -0.00274 D30 3.13894 0.00000 0.00000 0.00010 0.00010 3.13903 D31 -0.00234 0.00001 0.00000 0.00067 0.00067 -0.00167 D32 3.13671 0.00002 0.00000 0.00070 0.00071 3.13741 D33 -3.13933 -0.00001 0.00000 -0.00060 -0.00059 -3.13993 D34 -0.00029 -0.00001 0.00000 -0.00056 -0.00056 -0.00085 D35 -3.14095 -0.00001 0.00000 -0.00031 -0.00031 -3.14127 D36 0.00006 0.00000 0.00000 0.00010 0.00010 0.00016 Item Value Threshold Converged? Maximum Force 0.008140 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.029825 0.001800 NO RMS Displacement 0.006853 0.001200 NO Predicted change in Energy=-2.522920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001058 -0.000831 0.000436 2 6 0 0.000239 -0.001167 1.507087 3 6 0 1.200259 -0.000846 2.224166 4 6 0 1.204814 0.027841 3.609651 5 6 0 0.000378 0.054928 4.315286 6 6 0 -1.205460 0.050592 3.611134 7 6 0 -1.198414 0.021834 2.223794 8 1 0 -2.140348 0.014762 1.686455 9 1 0 -2.142084 0.066584 4.150588 10 6 0 0.054411 0.082814 5.797199 11 8 0 -1.170665 0.106712 6.385483 12 1 0 -1.012879 0.123761 7.342490 13 8 0 1.067597 0.085229 6.457159 14 1 0 2.133731 0.026661 4.164383 15 1 0 2.142126 -0.025687 1.687240 16 1 0 -0.901914 -0.465749 -0.398579 17 1 0 0.042416 1.022046 -0.386355 18 1 0 0.865509 -0.535418 -0.397069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506651 0.000000 3 C 2.526472 1.397945 0.000000 4 C 3.804771 2.423348 1.385789 0.000000 5 C 4.315210 2.808759 2.411557 1.396180 0.000000 6 C 3.807292 2.425573 2.777374 2.410381 1.396386 7 C 2.526375 1.396771 2.398780 2.774191 2.410920 8 H 2.725532 2.148148 3.383641 3.858621 3.390438 9 H 4.671334 3.403268 3.858355 3.390551 2.148815 10 C 5.797612 4.291276 3.753202 2.472208 1.483160 11 O 6.492559 5.018107 4.790554 3.654362 2.379021 12 H 7.412783 5.924015 5.577701 4.342977 3.193023 13 O 6.544783 5.064577 4.235946 2.851390 2.393219 14 H 4.678409 3.407901 2.153269 1.081951 2.138870 15 H 2.725821 2.149589 1.084444 2.139411 3.391195 16 H 1.091201 2.158999 3.393237 4.554979 4.827603 17 H 1.094347 2.152642 3.033436 4.278747 4.800262 18 H 1.091361 2.158686 2.696053 4.060320 4.827344 6 7 8 9 10 6 C 0.000000 7 C 1.387656 0.000000 8 H 2.140020 1.084446 0.000000 9 H 1.080986 2.145938 2.464678 0.000000 10 C 2.523330 3.787151 4.660452 2.745211 0.000000 11 O 2.775134 4.162646 4.798917 2.437216 1.359213 12 H 3.737039 5.123071 5.768345 3.386239 1.878486 13 O 3.642506 4.802104 5.749391 3.952553 1.209173 14 H 3.384798 3.856047 4.940447 4.276024 2.644393 15 H 3.861802 3.383689 4.282664 4.942777 4.611083 16 H 4.054201 2.683746 2.472241 4.745136 6.293102 17 H 4.298935 3.058262 3.174212 5.125310 6.254490 18 H 4.549507 3.382193 3.698506 5.485363 6.277663 11 12 13 14 15 11 O 0.000000 12 H 0.970078 0.000000 13 O 2.239512 2.261344 0.000000 14 H 3.982302 4.473360 2.529209 0.000000 15 H 5.750269 6.477518 4.890710 2.477710 0.000000 16 H 6.813474 7.764276 7.154278 5.502566 3.716244 17 H 6.940259 7.852109 6.983002 5.106233 3.131505 18 H 7.110650 7.991473 6.885237 4.767721 2.496783 16 17 18 16 H 0.000000 17 H 1.762227 0.000000 18 H 1.768795 1.761616 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.615248 -0.040133 0.015342 2 6 0 -2.109021 -0.014956 -0.010019 3 6 0 -1.412651 1.197198 -0.009874 4 6 0 -0.027160 1.225381 -0.004153 5 6 0 0.699311 0.033096 -0.000562 6 6 0 0.015897 -1.184615 -0.004992 7 6 0 -1.371647 -1.201231 -0.010640 8 1 0 -1.892852 -2.152185 -0.017996 9 1 0 0.571472 -2.111903 -0.007116 10 6 0 2.180344 0.112419 0.003241 11 8 0 2.789797 -1.102498 0.005392 12 1 0 3.744120 -0.928395 0.008089 13 8 0 2.822840 1.136770 0.004601 14 1 0 0.511517 2.163700 -0.005464 15 1 0 -1.965936 2.129855 -0.016589 16 1 0 -4.006512 -0.945402 -0.451691 17 1 0 -3.985482 -0.015162 1.044856 18 1 0 -4.036378 0.822365 -0.504095 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8251385 0.7857865 0.6545260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9554442800 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.43D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Initial guess from the checkpoint file: "/scratch/webmo-13362/124481/Gau-1173.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000013 -0.000389 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.288529559 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0040 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 -0.000027088 -0.000302216 0.000363354 2 6 -0.000069975 0.000046657 -0.000346830 3 6 0.000385663 -0.000004906 0.000177101 4 6 -0.000084336 0.000011460 -0.000413000 5 6 -0.000431557 0.000032229 0.001643132 6 6 0.000377044 0.000015209 -0.000331136 7 6 -0.000439887 -0.000014570 -0.000015465 8 1 -0.000013183 -0.000004618 0.000041702 9 1 -0.000318138 0.000007018 0.000216913 10 6 0.000261849 -0.000028469 0.001625807 11 8 -0.000866807 0.000002940 -0.000938149 12 1 0.000351792 -0.000021573 -0.000957030 13 8 0.000571650 -0.000001606 -0.000994077 14 1 0.000252104 -0.000002638 0.000108938 15 1 0.000020133 -0.000008117 0.000053645 16 1 -0.000029650 0.000080369 -0.000056041 17 1 0.000019089 0.000123520 -0.000112611 18 1 0.000041296 0.000069310 -0.000066255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643132 RMS 0.000451755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216278 RMS 0.000390977 Search for a local minimum. Step number 2 out of a maximum of 92 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= -2.14D-04 DEPred=-2.52D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 5.0454D-01 1.2277D-01 Trust test= 8.47D-01 RLast= 4.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00985 0.01370 0.01515 0.01772 Eigenvalues --- 0.02095 0.02124 0.02129 0.02143 0.02147 Eigenvalues --- 0.02158 0.02168 0.02212 0.07067 0.07227 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16441 0.21965 0.22212 Eigenvalues --- 0.23808 0.24992 0.24995 0.25000 0.29805 Eigenvalues --- 0.31854 0.33626 0.34351 0.34597 0.34615 Eigenvalues --- 0.35169 0.35200 0.35443 0.36762 0.41998 Eigenvalues --- 0.42053 0.45728 0.45841 0.46194 0.46748 Eigenvalues --- 0.52590 0.52939 0.96686 RFO step: Lambda=-2.70106319D-05 EMin= 6.93294638D-03 Quartic linear search produced a step of -0.13255. Iteration 1 RMS(Cart)= 0.00285467 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84716 -0.00013 -0.00029 0.00006 -0.00023 2.84693 R2 2.06207 0.00001 0.00015 -0.00018 -0.00003 2.06204 R3 2.06802 0.00016 -0.00008 0.00051 0.00043 2.06844 R4 2.06237 0.00002 0.00014 -0.00014 0.00000 2.06237 R5 2.64173 0.00041 0.00068 -0.00016 0.00052 2.64226 R6 2.63951 0.00029 0.00071 -0.00044 0.00027 2.63979 R7 2.61876 -0.00006 0.00138 -0.00205 -0.00067 2.61809 R8 2.04930 -0.00001 0.00062 -0.00090 -0.00028 2.04902 R9 2.63840 0.00029 0.00046 -0.00012 0.00034 2.63874 R10 2.04459 0.00027 0.00078 -0.00044 0.00035 2.04494 R11 2.63879 0.00014 0.00054 -0.00051 0.00003 2.63882 R12 2.80277 -0.00125 0.00007 -0.00327 -0.00320 2.79956 R13 2.62229 0.00002 0.00134 -0.00185 -0.00051 2.62178 R14 2.04277 0.00038 0.00076 -0.00014 0.00062 2.04339 R15 2.04931 -0.00001 0.00062 -0.00090 -0.00028 2.04903 R16 2.56854 -0.00036 0.00036 -0.00110 -0.00074 2.56780 R17 2.28501 -0.00006 0.00110 -0.00160 -0.00050 2.28450 R18 1.83318 -0.00089 0.00051 -0.00217 -0.00166 1.83152 A1 1.94456 0.00007 -0.00055 0.00125 0.00070 1.94526 A2 1.93229 0.00003 -0.00013 0.00015 0.00002 1.93231 A3 1.94395 0.00008 -0.00056 0.00131 0.00075 1.94469 A4 1.87577 -0.00009 0.00061 -0.00150 -0.00090 1.87487 A5 1.88974 -0.00001 0.00008 0.00023 0.00032 1.89006 A6 1.87463 -0.00010 0.00064 -0.00164 -0.00100 1.87363 A7 2.10887 -0.00001 -0.00002 -0.00004 -0.00006 2.10882 A8 2.11015 -0.00002 0.00002 -0.00012 -0.00010 2.11005 A9 2.06400 0.00003 0.00000 0.00016 0.00016 2.06416 A10 2.11258 -0.00003 0.00024 -0.00040 -0.00016 2.11242 A11 2.08470 0.00007 -0.00024 0.00068 0.00044 2.08514 A12 2.08590 -0.00004 0.00000 -0.00028 -0.00028 2.08562 A13 2.09770 0.00003 -0.00085 0.00130 0.00045 2.09815 A14 2.11227 -0.00005 0.00045 -0.00090 -0.00044 2.11183 A15 2.07321 0.00002 0.00040 -0.00041 -0.00001 2.07320 A16 2.08292 -0.00007 0.00123 -0.00202 -0.00080 2.08212 A17 2.06453 0.00022 -0.00055 0.00158 0.00102 2.06555 A18 2.13573 -0.00015 -0.00067 0.00045 -0.00023 2.13551 A19 2.09420 0.00017 -0.00086 0.00184 0.00097 2.09517 A20 2.09039 -0.00011 0.00025 -0.00083 -0.00058 2.08981 A21 2.09859 -0.00005 0.00061 -0.00101 -0.00039 2.09820 A22 2.11496 -0.00014 0.00025 -0.00087 -0.00063 2.11433 A23 2.08407 0.00011 -0.00024 0.00084 0.00060 2.08467 A24 2.08416 0.00002 -0.00001 0.00003 0.00002 2.08418 A25 1.98225 -0.00181 -0.00190 -0.00361 -0.00551 1.97674 A26 2.18450 -0.00040 -0.00028 -0.00100 -0.00128 2.18322 A27 2.11643 0.00222 0.00218 0.00461 0.00679 2.12322 A28 1.85531 -0.00092 -0.00229 -0.00177 -0.00406 1.85125 D1 2.66653 0.00005 -0.00046 0.00186 0.00140 2.66793 D2 -0.49478 0.00005 -0.00038 0.00185 0.00147 -0.49332 D3 -1.53019 0.00001 -0.00015 0.00089 0.00074 -1.52945 D4 1.59168 0.00001 -0.00006 0.00087 0.00081 1.59249 D5 0.55443 -0.00004 0.00020 -0.00022 -0.00001 0.55442 D6 -2.60688 -0.00004 0.00029 -0.00023 0.00006 -2.60683 D7 3.11717 0.00000 0.00004 -0.00016 -0.00012 3.11705 D8 -0.02683 0.00000 0.00004 -0.00017 -0.00013 -0.02696 D9 -0.00521 0.00000 -0.00005 -0.00014 -0.00019 -0.00539 D10 3.13398 -0.00001 -0.00004 -0.00015 -0.00020 3.13378 D11 -3.11721 0.00000 -0.00004 0.00015 0.00011 -3.11710 D12 0.02689 0.00000 -0.00004 0.00014 0.00011 0.02700 D13 0.00515 0.00000 0.00004 0.00014 0.00018 0.00532 D14 -3.13393 0.00000 0.00004 0.00013 0.00017 -3.13376 D15 0.00179 0.00001 0.00010 0.00009 0.00019 0.00198 D16 3.14006 0.00000 -0.00009 0.00014 0.00005 3.14011 D17 -3.13739 0.00001 0.00010 0.00009 0.00019 -3.13720 D18 0.00088 0.00000 -0.00009 0.00015 0.00006 0.00094 D19 0.00181 -0.00001 -0.00015 -0.00003 -0.00017 0.00163 D20 3.13984 0.00000 -0.00011 0.00000 -0.00011 3.13973 D21 -3.13654 0.00000 0.00004 -0.00008 -0.00004 -3.13658 D22 0.00150 0.00000 0.00007 -0.00005 0.00002 0.00152 D23 -0.00187 0.00001 0.00014 0.00002 0.00016 -0.00171 D24 3.13641 0.00000 -0.00003 0.00008 0.00005 3.13646 D25 -3.13975 0.00000 0.00010 -0.00001 0.00010 -3.13965 D26 -0.00147 0.00000 -0.00006 0.00005 -0.00002 -0.00149 D27 -3.14066 -0.00001 -0.00011 -0.00039 -0.00049 -3.14115 D28 0.00111 0.00002 -0.00005 0.00124 0.00118 0.00229 D29 -0.00274 -0.00001 -0.00007 -0.00037 -0.00043 -0.00317 D30 3.13903 0.00002 -0.00001 0.00126 0.00124 3.14027 D31 -0.00167 0.00000 -0.00009 -0.00008 -0.00017 -0.00183 D32 3.13741 -0.00001 -0.00009 -0.00007 -0.00016 3.13725 D33 -3.13993 0.00000 0.00008 -0.00013 -0.00005 -3.13998 D34 -0.00085 0.00000 0.00007 -0.00012 -0.00005 -0.00090 D35 -3.14127 0.00001 0.00004 0.00079 0.00083 -3.14043 D36 0.00016 -0.00001 -0.00001 -0.00076 -0.00078 -0.00062 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.015108 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-1.865475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000266 -0.000889 0.001835 2 6 0 0.000120 -0.001330 1.508364 3 6 0 1.200741 -0.001019 2.224979 4 6 0 1.205777 0.027711 3.610104 5 6 0 0.001747 0.054639 4.316797 6 6 0 -1.204106 0.050281 3.612638 7 6 0 -1.198411 0.021499 2.225563 8 1 0 -2.140727 0.014279 1.689193 9 1 0 -2.140705 0.066194 4.152800 10 6 0 0.055385 0.082420 5.797030 11 8 0 -1.172689 0.106657 6.378105 12 1 0 -1.016643 0.124393 7.334495 13 8 0 1.069055 0.086049 6.455754 14 1 0 2.135290 0.026565 4.164196 15 1 0 2.142442 -0.025903 1.688063 16 1 0 -0.903254 -0.464414 -0.397513 17 1 0 0.042179 1.022189 -0.385004 18 1 0 0.864310 -0.535252 -0.396854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506529 0.000000 3 C 2.526561 1.398223 0.000000 4 C 3.804429 2.423172 1.385432 0.000000 5 C 4.315320 2.808991 2.411718 1.396362 0.000000 6 C 3.806708 2.425035 2.776962 2.409990 1.396403 7 C 2.526320 1.396916 2.399258 2.774368 2.411377 8 H 2.726034 2.148527 3.384185 3.858648 3.390594 9 H 4.671056 3.403048 3.858273 3.390419 2.148751 10 C 5.796056 4.289840 3.752113 2.471647 1.481465 11 O 6.484151 5.010142 4.784686 3.650365 2.372972 12 H 7.403898 5.915524 5.571326 4.338155 3.185669 13 O 6.542395 5.062304 4.233719 2.849529 2.390663 14 H 4.678069 3.407810 2.152836 1.082134 2.139178 15 H 2.726336 2.149986 1.084297 2.138799 3.391062 16 H 1.091185 2.159375 3.393965 4.555348 4.828371 17 H 1.094573 2.152720 3.033353 4.278299 4.800492 18 H 1.091361 2.159109 2.696776 4.060694 4.828094 6 7 8 9 10 6 C 0.000000 7 C 1.387385 0.000000 8 H 2.139671 1.084298 0.000000 9 H 1.081317 2.145730 2.464153 0.000000 10 C 2.521690 3.785643 4.658527 2.743459 0.000000 11 O 2.766221 4.153495 4.788687 2.427072 1.358823 12 H 3.727313 5.113201 5.757180 3.374921 1.874781 13 O 3.640309 4.800009 5.746995 3.950513 1.208907 14 H 3.384723 3.856409 4.940659 4.276194 2.644858 15 H 3.861241 3.384148 4.283358 4.942546 4.609897 16 H 4.054224 2.683982 2.472818 4.745332 6.292089 17 H 4.298718 3.058677 3.175415 5.125483 6.253071 18 H 4.549419 3.382582 3.699165 5.485545 6.276948 11 12 13 14 15 11 O 0.000000 12 H 0.969199 0.000000 13 O 2.243183 2.263579 0.000000 14 H 3.981273 4.471583 2.528168 0.000000 15 H 5.744925 6.471832 4.888309 2.476699 0.000000 16 H 6.804978 7.755225 7.152642 5.502999 3.717282 17 H 6.932082 7.843330 6.980459 5.105644 3.131646 18 H 7.103625 7.984164 6.883761 4.768039 2.497986 16 17 18 16 H 0.000000 17 H 1.761814 0.000000 18 H 1.768984 1.761153 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.613579 -0.040502 0.015517 2 6 0 -2.107483 -0.014920 -0.010032 3 6 0 -1.411376 1.197706 -0.010089 4 6 0 -0.026247 1.226123 -0.004400 5 6 0 0.701065 0.034136 -0.000860 6 6 0 0.017430 -1.183472 -0.005107 7 6 0 -1.369831 -1.201192 -0.010712 8 1 0 -1.890229 -2.152420 -0.018077 9 1 0 0.573549 -2.110819 -0.007227 10 6 0 2.180437 0.112778 0.002764 11 8 0 2.782528 -1.105368 0.005475 12 1 0 3.736304 -0.933188 0.008773 13 8 0 2.821887 1.137469 0.005187 14 1 0 0.511944 2.164931 -0.005819 15 1 0 -1.964488 2.130294 -0.016943 16 1 0 -4.005329 -0.946334 -0.449977 17 1 0 -3.983802 -0.014773 1.045256 18 1 0 -4.035761 0.821570 -0.503773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8209790 0.7871638 0.6553578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.1258326031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.43D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Initial guess from the checkpoint file: "/scratch/webmo-13362/124481/Gau-1173.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000001 0.000111 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.288546277 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0040 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 0.000002755 -0.000052648 0.000154256 2 6 -0.000028963 -0.000003902 -0.000336048 3 6 0.000100850 0.000006399 -0.000060562 4 6 -0.000003637 -0.000003644 -0.000074182 5 6 -0.000051606 -0.000049571 0.000248054 6 6 -0.000002168 0.000001580 -0.000031784 7 6 -0.000075087 -0.000005448 -0.000124320 8 1 -0.000062605 -0.000000700 -0.000042407 9 1 -0.000119177 0.000000385 0.000059662 10 6 0.000120008 0.000176769 -0.000129402 11 8 0.000029960 -0.000056812 0.000055681 12 1 -0.000088342 0.000005340 0.000198030 13 8 -0.000046423 -0.000066489 0.000101305 14 1 0.000141836 -0.000003050 0.000072184 15 1 0.000068883 -0.000005181 -0.000053955 16 1 -0.000029561 0.000010325 -0.000002885 17 1 0.000012932 0.000047642 -0.000025008 18 1 0.000030345 -0.000000992 -0.000008620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336048 RMS 0.000090637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274087 RMS 0.000090227 Search for a local minimum. Step number 3 out of a maximum of 92 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= -1.67D-05 DEPred=-1.87D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 5.0454D-01 3.3993D-02 Trust test= 8.96D-01 RLast= 1.13D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00692 0.00985 0.01388 0.01515 0.01771 Eigenvalues --- 0.02095 0.02124 0.02129 0.02143 0.02147 Eigenvalues --- 0.02158 0.02168 0.02212 0.07023 0.07225 Eigenvalues --- 0.15747 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16654 0.21366 0.22022 Eigenvalues --- 0.23645 0.24995 0.25000 0.25006 0.30857 Eigenvalues --- 0.31807 0.34276 0.34595 0.34607 0.35139 Eigenvalues --- 0.35169 0.35428 0.35615 0.37932 0.42037 Eigenvalues --- 0.42399 0.45618 0.45757 0.46218 0.47495 Eigenvalues --- 0.52835 0.53855 0.96565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08513954D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90502 0.09498 Iteration 1 RMS(Cart)= 0.00112527 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 -0.00012 0.00002 -0.00037 -0.00035 2.84658 R2 2.06204 0.00002 0.00000 0.00006 0.00006 2.06210 R3 2.06844 0.00005 -0.00004 0.00020 0.00016 2.06860 R4 2.06237 0.00003 0.00000 0.00007 0.00007 2.06245 R5 2.64226 0.00017 -0.00005 0.00041 0.00036 2.64262 R6 2.63979 0.00015 -0.00003 0.00034 0.00032 2.64010 R7 2.61809 0.00023 0.00006 0.00035 0.00041 2.61850 R8 2.04902 0.00009 0.00003 0.00019 0.00022 2.04924 R9 2.63874 0.00027 -0.00003 0.00059 0.00056 2.63930 R10 2.04494 0.00016 -0.00003 0.00047 0.00043 2.04537 R11 2.63882 0.00025 0.00000 0.00051 0.00051 2.63933 R12 2.79956 0.00023 0.00030 0.00011 0.00041 2.79998 R13 2.62178 0.00027 0.00005 0.00047 0.00052 2.62230 R14 2.04339 0.00013 -0.00006 0.00044 0.00038 2.04378 R15 2.04903 0.00008 0.00003 0.00016 0.00019 2.04921 R16 2.56780 0.00016 0.00007 0.00016 0.00023 2.56804 R17 2.28450 0.00002 0.00005 -0.00004 0.00001 2.28451 R18 1.83152 0.00018 0.00016 0.00006 0.00022 1.83174 A1 1.94526 -0.00001 -0.00007 0.00008 0.00001 1.94527 A2 1.93231 0.00001 0.00000 0.00000 -0.00001 1.93231 A3 1.94469 0.00000 -0.00007 0.00012 0.00005 1.94474 A4 1.87487 0.00000 0.00009 -0.00018 -0.00009 1.87478 A5 1.89006 0.00002 -0.00003 0.00021 0.00018 1.89023 A6 1.87363 -0.00001 0.00009 -0.00024 -0.00015 1.87348 A7 2.10882 0.00000 0.00001 0.00001 0.00002 2.10883 A8 2.11005 0.00003 0.00001 0.00011 0.00012 2.11017 A9 2.06416 -0.00003 -0.00002 -0.00013 -0.00014 2.06402 A10 2.11242 0.00002 0.00001 0.00003 0.00004 2.11247 A11 2.08514 -0.00002 -0.00004 -0.00004 -0.00008 2.08506 A12 2.08562 0.00000 0.00003 0.00001 0.00004 2.08566 A13 2.09815 0.00008 -0.00004 0.00035 0.00031 2.09846 A14 2.11183 -0.00005 0.00004 -0.00027 -0.00023 2.11160 A15 2.07320 -0.00003 0.00000 -0.00008 -0.00008 2.07312 A16 2.08212 -0.00015 0.00008 -0.00061 -0.00054 2.08158 A17 2.06555 0.00003 -0.00010 0.00023 0.00013 2.06569 A18 2.13551 0.00012 0.00002 0.00038 0.00040 2.13591 A19 2.09517 0.00006 -0.00009 0.00039 0.00030 2.09547 A20 2.08981 -0.00002 0.00005 -0.00017 -0.00012 2.08969 A21 2.09820 -0.00004 0.00004 -0.00022 -0.00018 2.09802 A22 2.11433 0.00002 0.00006 -0.00003 0.00003 2.11436 A23 2.08467 -0.00002 -0.00006 0.00003 -0.00003 2.08464 A24 2.08418 0.00000 0.00000 0.00000 0.00000 2.08418 A25 1.97674 0.00013 0.00052 -0.00042 0.00010 1.97684 A26 2.18322 0.00006 0.00012 0.00002 0.00013 2.18336 A27 2.12322 -0.00019 -0.00064 0.00041 -0.00023 2.12299 A28 1.85125 0.00022 0.00039 0.00053 0.00092 1.85217 D1 2.66793 0.00001 -0.00013 0.00100 0.00087 2.66880 D2 -0.49332 0.00001 -0.00014 0.00099 0.00085 -0.49247 D3 -1.52945 0.00001 -0.00007 0.00083 0.00076 -1.52869 D4 1.59249 0.00001 -0.00008 0.00081 0.00074 1.59322 D5 0.55442 0.00000 0.00000 0.00060 0.00060 0.55503 D6 -2.60683 0.00000 -0.00001 0.00059 0.00058 -2.60625 D7 3.11705 0.00000 0.00001 -0.00010 -0.00009 3.11696 D8 -0.02696 0.00000 0.00001 -0.00010 -0.00008 -0.02705 D9 -0.00539 0.00000 0.00002 -0.00008 -0.00007 -0.00546 D10 3.13378 0.00000 0.00002 -0.00008 -0.00006 3.13372 D11 -3.11710 0.00000 -0.00001 0.00008 0.00007 -3.11704 D12 0.02700 0.00000 -0.00001 0.00009 0.00008 0.02708 D13 0.00532 0.00000 -0.00002 0.00006 0.00004 0.00537 D14 -3.13376 0.00000 -0.00002 0.00008 0.00006 -3.13370 D15 0.00198 0.00000 -0.00002 0.00004 0.00002 0.00200 D16 3.14011 0.00000 -0.00001 0.00003 0.00003 3.14014 D17 -3.13720 0.00000 -0.00002 0.00004 0.00002 -3.13718 D18 0.00094 0.00000 -0.00001 0.00003 0.00003 0.00097 D19 0.00163 0.00000 0.00002 0.00003 0.00005 0.00168 D20 3.13973 0.00000 0.00001 0.00010 0.00011 3.13984 D21 -3.13658 0.00000 0.00000 0.00004 0.00004 -3.13654 D22 0.00152 0.00000 0.00000 0.00011 0.00011 0.00162 D23 -0.00171 0.00000 -0.00002 -0.00005 -0.00007 -0.00177 D24 3.13646 0.00000 0.00000 -0.00005 -0.00005 3.13641 D25 -3.13965 0.00000 -0.00001 -0.00013 -0.00014 -3.13979 D26 -0.00149 0.00000 0.00000 -0.00012 -0.00012 -0.00161 D27 -3.14115 0.00005 0.00005 0.00292 0.00297 -3.13818 D28 0.00229 -0.00004 -0.00011 -0.00255 -0.00266 -0.00037 D29 -0.00317 0.00005 0.00004 0.00299 0.00303 -0.00014 D30 3.14027 -0.00004 -0.00012 -0.00248 -0.00260 3.13767 D31 -0.00183 0.00000 0.00002 0.00001 0.00002 -0.00181 D32 3.13725 0.00000 0.00002 -0.00001 0.00001 3.13726 D33 -3.13998 0.00000 0.00001 0.00000 0.00001 -3.13997 D34 -0.00090 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D35 -3.14043 -0.00004 -0.00008 -0.00260 -0.00268 3.14008 D36 -0.00062 0.00004 0.00007 0.00266 0.00274 0.00212 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.005646 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-1.120535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000321 -0.001485 0.001520 2 6 0 0.000081 -0.001377 1.507865 3 6 0 1.200806 -0.000890 2.224675 4 6 0 1.205792 0.028451 3.610007 5 6 0 0.001702 0.055817 4.317164 6 6 0 -1.204198 0.051198 3.612552 7 6 0 -1.198549 0.021829 2.225213 8 1 0 -2.140969 0.014426 1.688828 9 1 0 -2.141051 0.067388 4.152670 10 6 0 0.055556 0.084388 5.797593 11 8 0 -1.172525 0.105286 6.379069 12 1 0 -1.017134 0.121405 7.335713 13 8 0 1.069207 0.085695 6.456364 14 1 0 2.135610 0.027458 4.164036 15 1 0 2.142605 -0.026120 1.687713 16 1 0 -0.903632 -0.464314 -0.397741 17 1 0 0.043112 1.021498 -0.385713 18 1 0 0.864043 -0.536585 -0.396982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506345 0.000000 3 C 2.526576 1.398413 0.000000 4 C 3.804633 2.423557 1.385651 0.000000 5 C 4.316025 2.809882 2.412380 1.396658 0.000000 6 C 3.806992 2.425440 2.777222 2.410099 1.396673 7 C 2.526389 1.397083 2.399463 2.774627 2.412057 8 H 2.726239 2.148742 3.384498 3.859007 3.391299 9 H 4.671431 3.403553 3.858736 3.390776 2.149089 10 C 5.796973 4.290944 3.752947 2.472187 1.481683 11 O 6.485376 5.011488 4.785704 3.651028 2.373333 12 H 7.405451 5.917230 5.572874 4.339462 3.186529 13 O 6.543327 5.063423 4.234620 2.850207 2.390948 14 H 4.678337 3.408307 2.153087 1.082363 2.139583 15 H 2.726396 2.150201 1.084411 2.139113 3.391783 16 H 1.091215 2.159247 3.394185 4.555714 4.829131 17 H 1.094657 2.152618 3.033094 4.278287 4.801178 18 H 1.091399 2.159010 2.696937 4.061037 4.828846 6 7 8 9 10 6 C 0.000000 7 C 1.387661 0.000000 8 H 2.140001 1.084398 0.000000 9 H 1.081520 2.146038 2.464412 0.000000 10 C 2.522397 3.786634 4.659567 2.744293 0.000000 11 O 2.767227 4.154776 4.790042 2.428236 1.358946 12 H 3.728519 5.114689 5.758626 3.376073 1.875592 13 O 3.640993 4.800983 5.748018 3.951341 1.208912 14 H 3.385117 3.856901 4.941250 4.276863 2.645444 15 H 3.861615 3.384452 4.283765 4.943123 4.610759 16 H 4.054447 2.683878 2.472643 4.745541 6.293114 17 H 4.299231 3.059084 3.176180 5.126189 6.253927 18 H 4.549667 3.382606 3.699231 5.485865 6.277900 11 12 13 14 15 11 O 0.000000 12 H 0.969317 0.000000 13 O 2.243150 2.264365 0.000000 14 H 3.981983 4.473048 2.528907 0.000000 15 H 5.745970 6.473454 4.889244 2.476912 0.000000 16 H 6.806020 7.756434 7.153556 5.503512 3.717620 17 H 6.933938 7.845681 6.981591 5.105573 3.131209 18 H 7.104540 7.985384 6.884597 4.768429 2.498250 16 17 18 16 H 0.000000 17 H 1.761848 0.000000 18 H 1.769152 1.761158 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614010 -0.040421 0.014762 2 6 0 -2.108087 -0.014967 -0.010231 3 6 0 -1.411766 1.197754 -0.010271 4 6 0 -0.026419 1.226099 -0.003971 5 6 0 0.701348 0.034045 0.000158 6 6 0 0.017238 -1.183605 -0.004185 7 6 0 -1.370296 -1.201351 -0.010379 8 1 0 -1.890725 -2.152674 -0.017804 9 1 0 0.573309 -2.111218 -0.005905 10 6 0 2.180926 0.112877 0.004570 11 8 0 2.783344 -1.105248 0.004098 12 1 0 3.737361 -0.933716 0.005752 13 8 0 2.822400 1.137562 0.004538 14 1 0 0.511722 2.165201 -0.005354 15 1 0 -1.964916 2.130449 -0.017595 16 1 0 -4.005666 -0.946746 -0.449925 17 1 0 -3.984648 -0.013679 1.044415 18 1 0 -4.035997 0.821277 -0.505387 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8205932 0.7868361 0.6551180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0553096560 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.43D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Initial guess from the checkpoint file: "/scratch/webmo-13362/124481/Gau-1173.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.288546239 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0040 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 -0.000000634 -0.000007593 0.000048543 2 6 -0.000019493 0.000002482 -0.000062805 3 6 0.000000151 -0.000002985 0.000036429 4 6 -0.000006493 0.000018567 -0.000023468 5 6 -0.000034105 0.000170124 -0.000013963 6 6 0.000014715 0.000020260 -0.000007192 7 6 0.000025852 -0.000018742 0.000010446 8 1 -0.000005154 -0.000001060 0.000003309 9 1 -0.000004163 0.000002853 -0.000005194 10 6 0.000052466 -0.000607671 -0.000025221 11 8 0.000003750 0.000181064 0.000005183 12 1 -0.000010638 0.000002195 0.000039825 13 8 -0.000038841 0.000233078 0.000007375 14 1 0.000008358 -0.000000457 -0.000001417 15 1 0.000005121 -0.000004181 -0.000000582 16 1 -0.000002563 0.000008465 -0.000002407 17 1 0.000009635 0.000005530 -0.000006177 18 1 0.000002036 -0.000001928 -0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607671 RMS 0.000096673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151389 RMS 0.000041799 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.77D-08 DEPred=-1.12D-06 R=-3.37D-02 Trust test=-3.37D-02 RLast= 7.34D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00669 0.00983 0.01515 0.01771 0.02092 Eigenvalues --- 0.02122 0.02128 0.02143 0.02147 0.02157 Eigenvalues --- 0.02168 0.02212 0.05148 0.06965 0.07225 Eigenvalues --- 0.14497 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16240 0.19282 0.22006 Eigenvalues --- 0.23322 0.24914 0.24995 0.25000 0.30391 Eigenvalues --- 0.31211 0.33559 0.34401 0.34600 0.34630 Eigenvalues --- 0.35150 0.35171 0.35447 0.38019 0.41529 Eigenvalues --- 0.42038 0.42551 0.45736 0.46095 0.46246 Eigenvalues --- 0.52783 0.53527 0.96236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.86080432D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45503 0.50324 0.04173 Iteration 1 RMS(Cart)= 0.00104672 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84658 -0.00004 0.00020 -0.00050 -0.00030 2.84628 R2 2.06210 0.00000 -0.00003 0.00007 0.00004 2.06213 R3 2.06860 0.00001 -0.00011 0.00025 0.00015 2.06875 R4 2.06245 0.00000 -0.00004 0.00009 0.00005 2.06250 R5 2.64262 0.00001 -0.00022 0.00049 0.00027 2.64289 R6 2.64010 -0.00001 -0.00018 0.00040 0.00021 2.64032 R7 2.61850 -0.00002 -0.00020 0.00039 0.00019 2.61870 R8 2.04924 0.00000 -0.00011 0.00023 0.00012 2.04936 R9 2.63930 0.00001 -0.00032 0.00073 0.00041 2.63971 R10 2.04537 0.00001 -0.00025 0.00056 0.00031 2.04568 R11 2.63933 -0.00001 -0.00028 0.00062 0.00034 2.63967 R12 2.79998 0.00002 -0.00009 0.00023 0.00014 2.80011 R13 2.62230 0.00000 -0.00026 0.00056 0.00030 2.62260 R14 2.04378 0.00000 -0.00024 0.00052 0.00029 2.04406 R15 2.04921 0.00000 -0.00009 0.00019 0.00010 2.04932 R16 2.56804 0.00003 -0.00010 0.00023 0.00013 2.56817 R17 2.28451 -0.00003 0.00002 -0.00008 -0.00007 2.28445 R18 1.83174 0.00004 -0.00005 0.00013 0.00008 1.83182 A1 1.94527 0.00000 -0.00004 0.00011 0.00008 1.94535 A2 1.93231 0.00000 0.00000 0.00000 0.00001 1.93231 A3 1.94474 0.00000 -0.00006 0.00015 0.00010 1.94484 A4 1.87478 0.00000 0.00009 -0.00023 -0.00014 1.87463 A5 1.89023 0.00000 -0.00011 0.00026 0.00015 1.89038 A6 1.87348 -0.00001 0.00012 -0.00032 -0.00020 1.87328 A7 2.10883 0.00000 -0.00001 0.00002 0.00002 2.10885 A8 2.11017 0.00002 -0.00006 0.00017 0.00011 2.11028 A9 2.06402 -0.00002 0.00007 -0.00019 -0.00012 2.06390 A10 2.11247 0.00001 -0.00002 0.00004 0.00003 2.11249 A11 2.08506 0.00000 0.00003 -0.00005 -0.00003 2.08503 A12 2.08566 0.00000 -0.00001 0.00001 0.00000 2.08566 A13 2.09846 0.00001 -0.00019 0.00047 0.00029 2.09875 A14 2.11160 -0.00001 0.00015 -0.00037 -0.00023 2.11137 A15 2.07312 0.00000 0.00004 -0.00010 -0.00006 2.07306 A16 2.08158 -0.00001 0.00033 -0.00081 -0.00048 2.08110 A17 2.06569 -0.00001 -0.00012 0.00026 0.00014 2.06583 A18 2.13591 0.00003 -0.00021 0.00055 0.00034 2.13625 A19 2.09547 0.00000 -0.00020 0.00050 0.00030 2.09577 A20 2.08969 0.00000 0.00009 -0.00020 -0.00011 2.08958 A21 2.09802 -0.00001 0.00011 -0.00030 -0.00019 2.09783 A22 2.11436 0.00001 0.00001 -0.00001 0.00000 2.11436 A23 2.08464 0.00000 -0.00001 0.00004 0.00003 2.08467 A24 2.08418 -0.00001 0.00000 -0.00003 -0.00003 2.08416 A25 1.97684 0.00003 0.00018 -0.00032 -0.00014 1.97670 A26 2.18336 0.00002 -0.00002 0.00009 0.00007 2.18343 A27 2.12299 -0.00005 -0.00016 0.00024 0.00008 2.12306 A28 1.85217 0.00003 -0.00033 0.00089 0.00056 1.85273 D1 2.66880 0.00001 -0.00053 0.00160 0.00106 2.66987 D2 -0.49247 0.00001 -0.00052 0.00157 0.00104 -0.49142 D3 -1.52869 0.00001 -0.00045 0.00138 0.00094 -1.52775 D4 1.59322 0.00001 -0.00044 0.00135 0.00092 1.59414 D5 0.55503 0.00000 -0.00033 0.00108 0.00075 0.55578 D6 -2.60625 0.00000 -0.00032 0.00105 0.00074 -2.60551 D7 3.11696 0.00000 0.00005 -0.00015 -0.00009 3.11687 D8 -0.02705 0.00000 0.00005 -0.00015 -0.00010 -0.02714 D9 -0.00546 0.00000 0.00004 -0.00012 -0.00008 -0.00554 D10 3.13372 0.00000 0.00004 -0.00012 -0.00008 3.13363 D11 -3.11704 0.00000 -0.00004 0.00012 0.00008 -3.11696 D12 0.02708 0.00000 -0.00005 0.00013 0.00008 0.02716 D13 0.00537 0.00000 -0.00003 0.00010 0.00006 0.00543 D14 -3.13370 0.00000 -0.00004 0.00011 0.00007 -3.13364 D15 0.00200 0.00000 -0.00002 0.00013 0.00012 0.00211 D16 3.14014 0.00000 -0.00002 0.00000 -0.00001 3.14013 D17 -3.13718 0.00000 -0.00002 0.00014 0.00012 -3.13706 D18 0.00097 0.00000 -0.00002 0.00001 -0.00001 0.00096 D19 0.00168 -0.00001 -0.00002 -0.00012 -0.00014 0.00155 D20 3.13984 -0.00001 -0.00006 -0.00008 -0.00013 3.13971 D21 -3.13654 0.00000 -0.00002 0.00001 -0.00001 -3.13655 D22 0.00162 0.00000 -0.00006 0.00005 -0.00001 0.00161 D23 -0.00177 0.00001 0.00003 0.00009 0.00012 -0.00165 D24 3.13641 0.00000 0.00003 -0.00002 0.00001 3.13642 D25 -3.13979 0.00001 0.00007 0.00005 0.00012 -3.13967 D26 -0.00161 0.00000 0.00007 -0.00006 0.00001 -0.00160 D27 -3.13818 -0.00015 -0.00160 -0.00098 -0.00258 -3.14076 D28 -0.00037 0.00015 0.00140 0.00162 0.00302 0.00265 D29 -0.00014 -0.00015 -0.00164 -0.00094 -0.00258 -0.00272 D30 3.13767 0.00015 0.00136 0.00165 0.00302 3.14069 D31 -0.00181 0.00000 -0.00001 -0.00008 -0.00009 -0.00190 D32 3.13726 0.00000 0.00000 -0.00009 -0.00009 3.13717 D33 -3.13997 0.00000 0.00000 0.00003 0.00002 -3.13995 D34 -0.00090 0.00000 0.00001 0.00002 0.00002 -0.00088 D35 3.14008 0.00014 0.00142 0.00132 0.00274 -3.14036 D36 0.00212 -0.00014 -0.00146 -0.00118 -0.00264 -0.00052 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005299 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-1.260158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000341 -0.000953 0.001367 2 6 0 0.000040 -0.001457 1.507552 3 6 0 1.200849 -0.001002 2.224503 4 6 0 1.205788 0.027891 3.609947 5 6 0 0.001687 0.054696 4.317534 6 6 0 -1.204204 0.050125 3.612553 7 6 0 -1.198643 0.021223 2.225047 8 1 0 -2.141159 0.013777 1.688723 9 1 0 -2.141256 0.065887 4.152643 10 6 0 0.055702 0.082626 5.798041 11 8 0 -1.172436 0.106227 6.379456 12 1 0 -1.017585 0.124209 7.336197 13 8 0 1.069381 0.086843 6.456693 14 1 0 2.135857 0.026854 4.163877 15 1 0 2.142723 -0.025906 1.687527 16 1 0 -0.903976 -0.462847 -0.398204 17 1 0 0.043891 1.022226 -0.385485 18 1 0 0.863779 -0.536350 -0.397426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506186 0.000000 3 C 2.526570 1.398557 0.000000 4 C 3.804706 2.423789 1.385754 0.000000 5 C 4.316526 2.810543 2.412855 1.396874 0.000000 6 C 3.807126 2.425674 2.777333 2.410096 1.396851 7 C 2.526422 1.397195 2.399595 2.774758 2.412553 8 H 2.726428 2.148904 3.384715 3.859191 3.391771 9 H 4.671617 3.403849 3.858998 3.390969 2.149307 10 C 5.797541 4.291673 3.753468 2.472539 1.481755 11 O 6.485902 5.012160 4.786190 3.651338 2.373340 12 H 7.406185 5.918146 5.573736 4.340231 3.186859 13 O 6.543836 5.064117 4.235142 2.850621 2.391026 14 H 4.678429 3.408603 2.153180 1.082528 2.139876 15 H 2.726456 2.150367 1.084477 2.139261 3.392266 16 H 1.091234 2.159175 3.394434 4.556008 4.829727 17 H 1.094736 2.152542 3.032752 4.278105 4.801696 18 H 1.091426 2.158958 2.697170 4.061327 4.829429 6 7 8 9 10 6 C 0.000000 7 C 1.387818 0.000000 8 H 2.140170 1.084452 0.000000 9 H 1.081671 2.146192 2.464472 0.000000 10 C 2.522851 3.787273 4.660197 2.744857 0.000000 11 O 2.767654 4.155361 4.790611 2.428773 1.359016 12 H 3.729053 5.115392 5.759217 3.376544 1.876059 13 O 3.641383 4.801569 5.748603 3.951870 1.208877 14 H 3.385337 3.857199 4.941601 4.277306 2.645874 15 H 3.861791 3.384653 4.284066 4.943450 4.611264 16 H 4.054560 2.683766 2.472459 4.745591 6.293805 17 H 4.299655 3.059538 3.177066 5.126798 6.254516 18 H 4.549774 3.382579 3.699231 5.485987 6.278529 11 12 13 14 15 11 O 0.000000 12 H 0.969358 0.000000 13 O 2.243231 2.265028 0.000000 14 H 3.982449 4.474069 2.529422 0.000000 15 H 5.746472 6.474376 4.889756 2.476921 0.000000 16 H 6.806805 7.757481 7.154433 5.503906 3.718006 17 H 6.934186 7.845861 6.981544 5.105270 3.130664 18 H 7.105295 7.986538 6.885462 4.768738 2.498656 16 17 18 16 H 0.000000 17 H 1.761834 0.000000 18 H 1.769283 1.761113 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614219 -0.040370 0.015584 2 6 0 -2.108465 -0.015006 -0.010085 3 6 0 -1.411982 1.197789 -0.010331 4 6 0 -0.026528 1.226067 -0.004543 5 6 0 0.701636 0.034002 -0.000872 6 6 0 0.017135 -1.183633 -0.004990 7 6 0 -1.370557 -1.201448 -0.010653 8 1 0 -1.890944 -2.152857 -0.017990 9 1 0 0.573156 -2.111453 -0.007054 10 6 0 2.181280 0.112975 0.002826 11 8 0 2.783660 -1.105244 0.005175 12 1 0 3.737818 -0.934286 0.008624 13 8 0 2.822703 1.137647 0.005558 14 1 0 0.511525 2.165409 -0.006099 15 1 0 -1.965125 2.130566 -0.017414 16 1 0 -4.006199 -0.947119 -0.448043 17 1 0 -3.984441 -0.012736 1.045448 18 1 0 -4.036502 0.820990 -0.504943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8202451 0.7866596 0.6549866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0154394742 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.44D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Initial guess from the checkpoint file: "/scratch/webmo-13362/124481/Gau-1173.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.288546913 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0040 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 -0.000001425 0.000042277 -0.000052200 2 6 -0.000008683 -0.000002034 0.000133708 3 6 -0.000084848 0.000015350 0.000072357 4 6 0.000007874 -0.000014105 0.000057154 5 6 -0.000002269 -0.000049212 -0.000264957 6 6 -0.000005657 -0.000010546 0.000051048 7 6 0.000111118 0.000000421 0.000084279 8 1 0.000028838 0.000003919 0.000025828 9 1 0.000081169 -0.000001143 -0.000052451 10 6 -0.000022281 0.000175576 -0.000047140 11 8 -0.000000718 -0.000053756 0.000003089 12 1 0.000034067 -0.000001240 -0.000023004 13 8 -0.000021058 -0.000068353 0.000010804 14 1 -0.000087557 -0.000000600 -0.000050151 15 1 -0.000033028 0.000002236 0.000027590 16 1 0.000015215 0.000000828 0.000002285 17 1 0.000006601 -0.000030449 0.000015684 18 1 -0.000017359 -0.000009169 0.000006076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264957 RMS 0.000061107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181104 RMS 0.000050185 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.74D-07 DEPred=-1.26D-06 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-03 DXNew= 2.5227D-01 2.1890D-02 Trust test= 5.35D-01 RLast= 7.30D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00632 0.00983 0.01514 0.01771 0.02093 Eigenvalues --- 0.02122 0.02128 0.02143 0.02147 0.02158 Eigenvalues --- 0.02168 0.02212 0.06836 0.06963 0.07224 Eigenvalues --- 0.15318 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16714 0.20966 0.22002 Eigenvalues --- 0.23186 0.24820 0.24995 0.25001 0.30640 Eigenvalues --- 0.31123 0.34241 0.34583 0.34606 0.35089 Eigenvalues --- 0.35167 0.35388 0.35570 0.37935 0.42033 Eigenvalues --- 0.42358 0.45225 0.45747 0.46130 0.50761 Eigenvalues --- 0.52777 0.53344 0.95614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.43889404D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51358 0.21590 0.24015 0.03037 Iteration 1 RMS(Cart)= 0.00032905 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84628 0.00003 0.00025 -0.00010 0.00015 2.84643 R2 2.06213 -0.00001 -0.00003 0.00000 -0.00003 2.06210 R3 2.06875 -0.00003 -0.00013 0.00002 -0.00011 2.06864 R4 2.06250 -0.00001 -0.00004 0.00001 -0.00004 2.06246 R5 2.64289 -0.00010 -0.00025 0.00002 -0.00022 2.64266 R6 2.64032 -0.00011 -0.00020 -0.00002 -0.00021 2.64010 R7 2.61870 -0.00015 -0.00019 -0.00005 -0.00024 2.61846 R8 2.04936 -0.00004 -0.00011 0.00001 -0.00010 2.04926 R9 2.63971 -0.00017 -0.00036 0.00000 -0.00036 2.63935 R10 2.04568 -0.00010 -0.00028 0.00001 -0.00027 2.04541 R11 2.63967 -0.00018 -0.00030 -0.00004 -0.00034 2.63932 R12 2.80011 -0.00006 -0.00008 -0.00001 -0.00009 2.80002 R13 2.62260 -0.00016 -0.00027 -0.00002 -0.00029 2.62231 R14 2.04406 -0.00010 -0.00026 0.00000 -0.00026 2.04381 R15 2.04932 -0.00004 -0.00009 0.00000 -0.00009 2.04923 R16 2.56817 -0.00004 -0.00010 0.00003 -0.00008 2.56809 R17 2.28445 -0.00001 0.00004 -0.00002 0.00003 2.28448 R18 1.83182 -0.00002 -0.00005 0.00003 -0.00002 1.83181 A1 1.94535 0.00000 -0.00006 0.00003 -0.00004 1.94531 A2 1.93231 0.00000 0.00000 0.00001 0.00001 1.93233 A3 1.94484 0.00000 -0.00008 0.00001 -0.00007 1.94476 A4 1.87463 0.00001 0.00012 -0.00002 0.00010 1.87474 A5 1.89038 -0.00001 -0.00013 0.00001 -0.00012 1.89026 A6 1.87328 0.00001 0.00017 -0.00005 0.00012 1.87340 A7 2.10885 0.00000 -0.00001 0.00000 -0.00001 2.10884 A8 2.11028 0.00000 -0.00008 0.00005 -0.00003 2.11025 A9 2.06390 -0.00001 0.00009 -0.00006 0.00003 2.06393 A10 2.11249 0.00000 -0.00002 0.00003 0.00001 2.11250 A11 2.08503 0.00001 0.00002 0.00000 0.00002 2.08505 A12 2.08566 -0.00001 0.00000 -0.00003 -0.00003 2.08564 A13 2.09875 -0.00005 -0.00024 0.00001 -0.00023 2.09852 A14 2.11137 0.00002 0.00019 -0.00004 0.00015 2.11152 A15 2.07306 0.00002 0.00005 0.00003 0.00008 2.07314 A16 2.08110 0.00009 0.00041 -0.00001 0.00039 2.08149 A17 2.06583 -0.00005 -0.00014 -0.00005 -0.00019 2.06564 A18 2.13625 -0.00004 -0.00027 0.00006 -0.00020 2.13605 A19 2.09577 -0.00005 -0.00025 -0.00001 -0.00026 2.09551 A20 2.08958 0.00003 0.00010 0.00003 0.00013 2.08971 A21 2.09783 0.00002 0.00015 -0.00003 0.00013 2.09796 A22 2.11436 0.00001 0.00001 0.00004 0.00005 2.11441 A23 2.08467 0.00000 -0.00002 0.00002 0.00000 2.08467 A24 2.08416 -0.00002 0.00001 -0.00006 -0.00005 2.08411 A25 1.97670 0.00003 0.00021 -0.00003 0.00018 1.97687 A26 2.18343 0.00001 -0.00003 0.00004 0.00001 2.18344 A27 2.12306 -0.00004 -0.00018 -0.00001 -0.00019 2.12287 A28 1.85273 -0.00007 -0.00040 -0.00001 -0.00040 1.85233 D1 2.66987 0.00000 -0.00080 0.00085 0.00006 2.66992 D2 -0.49142 0.00000 -0.00078 0.00085 0.00007 -0.49136 D3 -1.52775 0.00001 -0.00068 0.00086 0.00017 -1.52758 D4 1.59414 0.00001 -0.00067 0.00085 0.00018 1.59433 D5 0.55578 0.00001 -0.00053 0.00081 0.00028 0.55606 D6 -2.60551 0.00001 -0.00052 0.00081 0.00029 -2.60522 D7 3.11687 0.00000 0.00007 -0.00001 0.00006 3.11693 D8 -0.02714 0.00000 0.00007 -0.00002 0.00006 -0.02709 D9 -0.00554 0.00000 0.00006 -0.00001 0.00005 -0.00549 D10 3.13363 0.00000 0.00006 -0.00002 0.00005 3.13368 D11 -3.11696 0.00000 -0.00006 0.00001 -0.00005 -3.11701 D12 0.02716 0.00000 -0.00007 0.00001 -0.00005 0.02711 D13 0.00543 0.00000 -0.00005 0.00001 -0.00004 0.00539 D14 -3.13364 0.00000 -0.00005 0.00001 -0.00004 -3.13368 D15 0.00211 0.00000 -0.00007 -0.00001 -0.00007 0.00204 D16 3.14013 0.00000 0.00000 0.00002 0.00001 3.14014 D17 -3.13706 0.00000 -0.00007 0.00000 -0.00007 -3.13713 D18 0.00096 0.00000 0.00000 0.00002 0.00002 0.00097 D19 0.00155 0.00000 0.00006 0.00003 0.00009 0.00164 D20 3.13971 0.00000 0.00004 0.00003 0.00007 3.13978 D21 -3.13655 0.00000 -0.00001 0.00001 0.00000 -3.13654 D22 0.00161 0.00000 -0.00003 0.00001 -0.00002 0.00160 D23 -0.00165 0.00000 -0.00005 -0.00004 -0.00008 -0.00174 D24 3.13642 0.00000 0.00001 -0.00002 -0.00001 3.13640 D25 -3.13967 0.00000 -0.00002 -0.00004 -0.00006 -3.13973 D26 -0.00160 0.00000 0.00003 -0.00002 0.00001 -0.00159 D27 -3.14076 0.00004 0.00047 0.00011 0.00058 -3.14018 D28 0.00265 -0.00004 -0.00078 0.00011 -0.00067 0.00197 D29 -0.00272 0.00004 0.00045 0.00011 0.00056 -0.00216 D30 3.14069 -0.00004 -0.00080 0.00011 -0.00069 3.14000 D31 -0.00190 0.00000 0.00004 0.00002 0.00006 -0.00184 D32 3.13717 0.00000 0.00005 0.00001 0.00006 3.13723 D33 -3.13995 0.00000 -0.00001 0.00000 -0.00001 -3.13996 D34 -0.00088 0.00000 -0.00001 0.00000 -0.00001 -0.00089 D35 -3.14036 -0.00004 -0.00064 0.00002 -0.00061 -3.14098 D36 -0.00052 0.00004 0.00056 0.00003 0.00059 0.00008 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-3.212748D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3986 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3972 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3858 -DE/DX = -0.0002 ! ! R8 R(3,15) 1.0845 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3969 -DE/DX = -0.0002 ! ! R10 R(4,14) 1.0825 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3969 -DE/DX = -0.0002 ! ! R12 R(5,10) 1.4818 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.3878 -DE/DX = -0.0002 ! ! R14 R(6,9) 1.0817 -DE/DX = -0.0001 ! ! R15 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R16 R(10,11) 1.359 -DE/DX = 0.0 ! ! R17 R(10,13) 1.2089 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.4603 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.7134 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.431 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.4086 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.3109 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.3312 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8281 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.91 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2526 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0368 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.4633 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.4997 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2494 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.9726 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.7777 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2381 -DE/DX = 0.0001 ! ! A17 A(4,5,10) 118.3634 -DE/DX = -0.0001 ! ! A18 A(6,5,10) 122.3981 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0786 -DE/DX = -0.0001 ! ! A20 A(5,6,9) 119.7241 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1969 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1436 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4428 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4134 -DE/DX = 0.0 ! ! A25 A(5,10,11) 113.2563 -DE/DX = 0.0 ! ! A26 A(5,10,13) 125.101 -DE/DX = 0.0 ! ! A27 A(11,10,13) 121.6426 -DE/DX = 0.0 ! ! A28 A(10,11,12) 106.1535 -DE/DX = -0.0001 ! ! D1 D(16,1,2,3) 152.9721 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -28.1566 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -87.5337 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 91.3377 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 31.8439 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -149.2848 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.5835 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) -1.5553 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.3172 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 179.544 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -178.5885 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 1.5562 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.3113 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5441 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.121 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) 179.9161 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) -179.7402 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) 0.0549 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0886 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.892 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) -179.7109 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) 0.0925 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0947 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.7034 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8898 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0917 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -179.9524 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) 0.1517 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -0.1556 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 179.9485 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1088 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.7466 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.9059 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0506 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) -179.9295 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) -0.0295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000341 -0.000953 0.001367 2 6 0 0.000040 -0.001457 1.507552 3 6 0 1.200849 -0.001002 2.224503 4 6 0 1.205788 0.027891 3.609947 5 6 0 0.001687 0.054696 4.317534 6 6 0 -1.204204 0.050125 3.612553 7 6 0 -1.198643 0.021223 2.225047 8 1 0 -2.141159 0.013777 1.688723 9 1 0 -2.141256 0.065887 4.152643 10 6 0 0.055702 0.082626 5.798041 11 8 0 -1.172436 0.106227 6.379456 12 1 0 -1.017585 0.124209 7.336197 13 8 0 1.069381 0.086843 6.456693 14 1 0 2.135857 0.026854 4.163877 15 1 0 2.142723 -0.025906 1.687527 16 1 0 -0.903976 -0.462847 -0.398204 17 1 0 0.043891 1.022226 -0.385485 18 1 0 0.863779 -0.536350 -0.397426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506186 0.000000 3 C 2.526570 1.398557 0.000000 4 C 3.804706 2.423789 1.385754 0.000000 5 C 4.316526 2.810543 2.412855 1.396874 0.000000 6 C 3.807126 2.425674 2.777333 2.410096 1.396851 7 C 2.526422 1.397195 2.399595 2.774758 2.412553 8 H 2.726428 2.148904 3.384715 3.859191 3.391771 9 H 4.671617 3.403849 3.858998 3.390969 2.149307 10 C 5.797541 4.291673 3.753468 2.472539 1.481755 11 O 6.485902 5.012160 4.786190 3.651338 2.373340 12 H 7.406185 5.918146 5.573736 4.340231 3.186859 13 O 6.543836 5.064117 4.235142 2.850621 2.391026 14 H 4.678429 3.408603 2.153180 1.082528 2.139876 15 H 2.726456 2.150367 1.084477 2.139261 3.392266 16 H 1.091234 2.159175 3.394434 4.556008 4.829727 17 H 1.094736 2.152542 3.032752 4.278105 4.801696 18 H 1.091426 2.158958 2.697170 4.061327 4.829429 6 7 8 9 10 6 C 0.000000 7 C 1.387818 0.000000 8 H 2.140170 1.084452 0.000000 9 H 1.081671 2.146192 2.464472 0.000000 10 C 2.522851 3.787273 4.660197 2.744857 0.000000 11 O 2.767654 4.155361 4.790611 2.428773 1.359016 12 H 3.729053 5.115392 5.759217 3.376544 1.876059 13 O 3.641383 4.801569 5.748603 3.951870 1.208877 14 H 3.385337 3.857199 4.941601 4.277306 2.645874 15 H 3.861791 3.384653 4.284066 4.943450 4.611264 16 H 4.054560 2.683766 2.472459 4.745591 6.293805 17 H 4.299655 3.059538 3.177066 5.126798 6.254516 18 H 4.549774 3.382579 3.699231 5.485987 6.278529 11 12 13 14 15 11 O 0.000000 12 H 0.969358 0.000000 13 O 2.243231 2.265028 0.000000 14 H 3.982449 4.474069 2.529422 0.000000 15 H 5.746472 6.474376 4.889756 2.476921 0.000000 16 H 6.806805 7.757481 7.154433 5.503906 3.718006 17 H 6.934186 7.845861 6.981544 5.105270 3.130664 18 H 7.105295 7.986538 6.885462 4.768738 2.498656 16 17 18 16 H 0.000000 17 H 1.761834 0.000000 18 H 1.769283 1.761113 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614219 -0.040370 0.015584 2 6 0 -2.108465 -0.015006 -0.010085 3 6 0 -1.411982 1.197789 -0.010331 4 6 0 -0.026528 1.226067 -0.004543 5 6 0 0.701636 0.034002 -0.000872 6 6 0 0.017135 -1.183633 -0.004990 7 6 0 -1.370557 -1.201448 -0.010653 8 1 0 -1.890944 -2.152857 -0.017990 9 1 0 0.573156 -2.111453 -0.007054 10 6 0 2.181280 0.112975 0.002826 11 8 0 2.783660 -1.105244 0.005175 12 1 0 3.737818 -0.934286 0.008624 13 8 0 2.822703 1.137647 0.005558 14 1 0 0.511525 2.165409 -0.006099 15 1 0 -1.965125 2.130566 -0.017414 16 1 0 -4.006199 -0.947119 -0.448043 17 1 0 -3.984441 -0.012736 1.045448 18 1 0 -4.036502 0.820990 -0.504943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8202451 0.7866596 0.6549866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17534 -19.11598 -10.31034 -10.20109 -10.19531 Alpha occ. eigenvalues -- -10.19047 -10.18821 -10.18446 -10.18398 -10.17966 Alpha occ. eigenvalues -- -1.11509 -1.02452 -0.87912 -0.80008 -0.76357 Alpha occ. eigenvalues -- -0.72108 -0.65107 -0.62517 -0.59079 -0.53911 Alpha occ. eigenvalues -- -0.50020 -0.47518 -0.47129 -0.45941 -0.45333 Alpha occ. eigenvalues -- -0.43715 -0.43563 -0.40921 -0.40098 -0.37162 Alpha occ. eigenvalues -- -0.37006 -0.35509 -0.33217 -0.28989 -0.27103 Alpha occ. eigenvalues -- -0.26383 Alpha virt. eigenvalues -- -0.06078 -0.02693 -0.00268 0.00521 0.02022 Alpha virt. eigenvalues -- 0.02549 0.02733 0.04602 0.04892 0.05245 Alpha virt. eigenvalues -- 0.05636 0.06065 0.07309 0.08135 0.08517 Alpha virt. eigenvalues -- 0.09587 0.10327 0.10553 0.12477 0.13118 Alpha virt. eigenvalues -- 0.13646 0.13726 0.14537 0.14803 0.15590 Alpha virt. eigenvalues -- 0.15903 0.16903 0.17346 0.17777 0.18859 Alpha virt. eigenvalues -- 0.19103 0.19369 0.20131 0.20645 0.20748 Alpha virt. eigenvalues -- 0.21473 0.22504 0.23256 0.24091 0.24210 Alpha virt. eigenvalues -- 0.24384 0.24549 0.25468 0.26095 0.27353 Alpha virt. eigenvalues -- 0.28251 0.28599 0.28865 0.29031 0.29760 Alpha virt. eigenvalues -- 0.31056 0.32051 0.33286 0.33867 0.36769 Alpha virt. eigenvalues -- 0.37917 0.39218 0.41563 0.42795 0.43974 Alpha virt. eigenvalues -- 0.45659 0.45987 0.48399 0.48890 0.49697 Alpha virt. eigenvalues -- 0.51276 0.51705 0.52352 0.52893 0.54108 Alpha virt. eigenvalues -- 0.54571 0.56200 0.57833 0.58066 0.58562 Alpha virt. eigenvalues -- 0.59767 0.60373 0.61039 0.61649 0.62855 Alpha virt. eigenvalues -- 0.63523 0.64327 0.64591 0.67041 0.67634 Alpha virt. eigenvalues -- 0.68459 0.68786 0.70152 0.70905 0.73217 Alpha virt. eigenvalues -- 0.74705 0.75636 0.76224 0.77738 0.78733 Alpha virt. eigenvalues -- 0.79586 0.81077 0.82770 0.83247 0.84260 Alpha virt. eigenvalues -- 0.85214 0.87350 0.88290 0.90993 0.91906 Alpha virt. eigenvalues -- 0.97251 0.97435 0.97577 0.99749 1.01393 Alpha virt. eigenvalues -- 1.03136 1.04294 1.04771 1.07196 1.07843 Alpha virt. eigenvalues -- 1.09584 1.10670 1.11974 1.14355 1.16947 Alpha virt. eigenvalues -- 1.18505 1.19430 1.20712 1.21883 1.23100 Alpha virt. eigenvalues -- 1.24722 1.26307 1.29519 1.30102 1.31866 Alpha virt. eigenvalues -- 1.32042 1.33769 1.35278 1.36134 1.36664 Alpha virt. eigenvalues -- 1.38808 1.41607 1.45953 1.48938 1.50416 Alpha virt. eigenvalues -- 1.52748 1.55288 1.56660 1.58332 1.59376 Alpha virt. eigenvalues -- 1.62819 1.63774 1.67055 1.71437 1.74615 Alpha virt. eigenvalues -- 1.75990 1.77580 1.79863 1.81207 1.82502 Alpha virt. eigenvalues -- 1.83793 1.84894 1.88008 1.92801 1.93122 Alpha virt. eigenvalues -- 1.97286 1.98248 2.04058 2.07116 2.11276 Alpha virt. eigenvalues -- 2.18648 2.20632 2.22317 2.23677 2.28491 Alpha virt. eigenvalues -- 2.31576 2.34564 2.35283 2.36213 2.40400 Alpha virt. eigenvalues -- 2.48451 2.51614 2.52612 2.60042 2.62130 Alpha virt. eigenvalues -- 2.64874 2.66912 2.68896 2.69921 2.71839 Alpha virt. eigenvalues -- 2.74895 2.75858 2.76574 2.76955 2.78673 Alpha virt. eigenvalues -- 2.80985 2.86767 2.87497 2.90401 2.92390 Alpha virt. eigenvalues -- 2.96073 2.98062 3.05280 3.09059 3.09281 Alpha virt. eigenvalues -- 3.11290 3.11983 3.13005 3.13691 3.16468 Alpha virt. eigenvalues -- 3.22688 3.25821 3.29545 3.30303 3.31867 Alpha virt. eigenvalues -- 3.32835 3.33639 3.36795 3.37374 3.41064 Alpha virt. eigenvalues -- 3.42975 3.43403 3.44531 3.48803 3.49877 Alpha virt. eigenvalues -- 3.52253 3.53759 3.54263 3.56900 3.59240 Alpha virt. eigenvalues -- 3.59898 3.62270 3.62932 3.63455 3.64699 Alpha virt. eigenvalues -- 3.66966 3.68385 3.72513 3.78472 3.79926 Alpha virt. eigenvalues -- 3.81040 3.83439 3.84926 3.87936 3.93742 Alpha virt. eigenvalues -- 3.95115 4.01800 4.02970 4.07593 4.07972 Alpha virt. eigenvalues -- 4.12554 4.15241 4.17618 4.25092 4.29667 Alpha virt. eigenvalues -- 4.53985 4.62249 4.66961 4.81163 4.89902 Alpha virt. eigenvalues -- 4.95983 5.05070 5.26442 5.31168 5.53459 Alpha virt. eigenvalues -- 5.84755 6.13483 6.75056 6.80618 6.87859 Alpha virt. eigenvalues -- 6.95855 7.01536 7.07856 7.17039 7.24123 Alpha virt. eigenvalues -- 7.30938 7.38367 23.67162 23.91831 24.00566 Alpha virt. eigenvalues -- 24.03237 24.13658 24.14919 24.17547 24.20282 Alpha virt. eigenvalues -- 49.93553 50.05833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.673695 -0.109163 -0.013197 0.013067 -0.229663 0.097116 2 C -0.109163 5.380552 -0.078600 0.500189 -0.424569 0.593280 3 C -0.013197 -0.078600 6.903447 -1.488160 0.307629 -0.066908 4 C 0.013067 0.500189 -1.488160 8.135028 -0.154727 -1.079909 5 C -0.229663 -0.424569 0.307629 -0.154727 6.064535 -0.595631 6 C 0.097116 0.593280 -0.066908 -1.079909 -0.595631 11.148290 7 C -0.097299 -0.126967 0.195025 0.278343 0.831483 -3.989347 8 H -0.004667 -0.078952 0.023825 -0.015356 0.018374 0.019857 9 H 0.004743 0.035565 -0.008017 0.005455 -0.073477 0.452807 10 C -0.050675 -0.193627 0.198012 -0.190455 -0.255080 -0.210008 11 O 0.001672 0.026324 -0.023500 0.069821 0.395584 -0.151370 12 H -0.000296 -0.005325 0.009274 0.002120 -0.114292 -0.012795 13 O 0.001889 0.007592 0.068330 -0.136628 0.048677 0.033036 14 H 0.002767 0.036703 -0.069884 0.448963 -0.069140 0.027589 15 H -0.007911 -0.081248 0.400817 -0.023029 0.028705 -0.011596 16 H 0.435625 -0.086801 -0.002437 -0.004094 -0.000486 0.024302 17 H 0.353401 0.037912 -0.025877 0.001583 0.002292 0.001942 18 H 0.439721 -0.085627 0.000250 0.019738 -0.001564 -0.003881 7 8 9 10 11 12 1 C -0.097299 -0.004667 0.004743 -0.050675 0.001672 -0.000296 2 C -0.126967 -0.078952 0.035565 -0.193627 0.026324 -0.005325 3 C 0.195025 0.023825 -0.008017 0.198012 -0.023500 0.009274 4 C 0.278343 -0.015356 0.005455 -0.190455 0.069821 0.002120 5 C 0.831483 0.018374 -0.073477 -0.255080 0.395584 -0.114292 6 C -3.989347 0.019857 0.452807 -0.210008 -0.151370 -0.012795 7 C 8.842964 0.367653 -0.045561 0.043389 0.029408 -0.006285 8 H 0.367653 0.585636 -0.006219 0.000812 0.000138 -0.000003 9 H -0.045561 -0.006219 0.548792 -0.034178 0.007932 -0.000707 10 C 0.043389 0.000812 -0.034178 5.659904 -0.139457 0.126150 11 O 0.029408 0.000138 0.007932 -0.139457 8.074387 0.227528 12 H -0.006285 -0.000003 -0.000707 0.126150 0.227528 0.446991 13 O 0.025310 -0.000005 -0.000056 0.268886 -0.089671 0.020258 14 H -0.020277 0.000094 -0.000369 -0.015806 0.000422 -0.000063 15 H 0.026176 -0.000409 0.000089 0.000521 0.000048 -0.000001 16 H 0.001263 0.003995 -0.000058 -0.000130 0.000002 0.000000 17 H -0.016614 0.000753 0.000007 0.000496 0.000000 0.000000 18 H -0.001300 -0.000096 0.000022 -0.000471 0.000000 0.000000 13 14 15 16 17 18 1 C 0.001889 0.002767 -0.007911 0.435625 0.353401 0.439721 2 C 0.007592 0.036703 -0.081248 -0.086801 0.037912 -0.085627 3 C 0.068330 -0.069884 0.400817 -0.002437 -0.025877 0.000250 4 C -0.136628 0.448963 -0.023029 -0.004094 0.001583 0.019738 5 C 0.048677 -0.069140 0.028705 -0.000486 0.002292 -0.001564 6 C 0.033036 0.027589 -0.011596 0.024302 0.001942 -0.003881 7 C 0.025310 -0.020277 0.026176 0.001263 -0.016614 -0.001300 8 H -0.000005 0.000094 -0.000409 0.003995 0.000753 -0.000096 9 H -0.000056 -0.000369 0.000089 -0.000058 0.000007 0.000022 10 C 0.268886 -0.015806 0.000521 -0.000130 0.000496 -0.000471 11 O -0.089671 0.000422 0.000048 0.000002 0.000000 0.000000 12 H 0.020258 -0.000063 -0.000001 0.000000 0.000000 0.000000 13 O 8.259370 0.004963 0.000044 -0.000001 0.000000 0.000002 14 H 0.004963 0.535944 -0.005707 0.000020 0.000005 -0.000046 15 H 0.000044 -0.005707 0.582918 -0.000102 0.000847 0.003649 16 H -0.000001 0.000020 -0.000102 0.560428 -0.030547 -0.025797 17 H 0.000000 0.000005 0.000847 -0.030547 0.559304 -0.031298 18 H 0.000002 -0.000046 0.003649 -0.025797 -0.031298 0.560202 Mulliken charges: 1 1 C -0.510823 2 C 0.652762 3 C -0.330027 4 C -0.381951 5 C 0.221351 6 C -0.276772 7 C -0.337365 8 H 0.084572 9 H 0.113232 10 C 0.791717 11 O -0.429267 12 H 0.307448 13 O -0.511995 14 H 0.123822 15 H 0.086190 16 H 0.124819 17 H 0.145792 18 H 0.126497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113715 2 C 0.652762 3 C -0.243837 4 C -0.258130 5 C 0.221351 6 C -0.163540 7 C -0.252793 10 C 0.791717 11 O -0.121819 13 O -0.511995 Electronic spatial extent (au): = 1673.1988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2425 Y= -1.3982 Z= 0.0341 Tot= 2.6429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0989 YY= -57.7011 ZZ= -61.0513 XY= -6.1592 XZ= -0.1090 YZ= -0.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8516 YY= -0.7507 ZZ= -4.1009 XY= -6.1592 XZ= -0.1090 YZ= -0.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.2760 YYY= -1.8769 ZZZ= 0.8410 XYY= -6.9295 XXY= -25.0340 XXZ= 0.3655 XZZ= 8.7892 YZZ= 0.1439 YYZ= -0.6696 XYZ= -0.0462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1527.5411 YYYY= -393.0942 ZZZZ= -73.7295 XXXY= -103.4766 XXXZ= -0.0881 YYYX= -8.9327 YYYZ= 0.0699 ZZZX= -2.8079 ZZZY= -0.0334 XXYY= -365.3485 XXZZ= -297.3583 YYZZ= -88.1689 XXYZ= -0.3578 YYXZ= 2.5623 ZZXY= -0.4583 N-N= 4.850154394742D+02 E-N=-2.044177862480D+03 KE= 4.584610790259D+02 B after Tr= 0.001131 0.002686 -0.001303 Rot= 1.000000 -0.000172 0.000078 0.000218 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 C,5,B9,4,A8,3,D7,0 O,10,B10,5,A9,4,D8,0 H,11,B11,10,A10,5,D9,0 O,10,B12,5,A11,4,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,7,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.50618599 B2=1.39855666 B3=1.38575376 B4=1.39687409 B5=1.39685098 B6=1.38781805 B7=1.08445158 B8=1.08167103 B9=1.48175495 B10=1.35901627 B11=0.96935787 B12=1.2088774 B13=1.08252834 B14=1.08447722 B15=1.09123438 B16=1.09473618 B17=1.09142617 A1=120.82814066 A2=121.03682278 A3=120.24937079 A4=119.23813334 A5=120.07864645 A6=119.41340014 A7=119.72413581 A8=118.36341246 A9=113.2563059 A10=106.15354657 A11=125.10103857 A12=120.97258623 A13=119.46328878 A14=111.46034202 A15=110.71342805 A16=111.43102071 D1=178.58346023 D2=0.1210095 D3=0.08863058 D4=-0.09471518 D5=179.74659663 D6=179.70341104 D7=179.89200579 D8=-179.9523936 D9=-179.92952978 D10=0.15166863 D11=179.916075 D12=179.54401419 D13=152.97207421 D14=-87.53367135 D15=31.84387365 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O2\ZDANOVSKAIA\19- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. p-to luic acid\\0,1\C,-0.0002065647,-0.0021845646,0.0013782362\C,-0.0005074 557,-0.0026877315,1.5075641077\C,1.2003013578,-0.0022332945,2.22451508 7\C,1.2052407503,0.0266594379,3.6099588051\C,0.0011396414,0.0534650403 ,4.3175456994\C,-1.2047516612,0.0488938428,3.6125648931\C,-1.199190535 7,0.0199922003,2.2250589574\H,-2.1417061599,0.0125457163,1.6887343591\ H,-2.1418037131,0.0646557199,4.1526549135\C,0.0551548208,0.0813953119, 5.7980523658\O,-1.1729836355,0.1049955859,6.3794680288\H,-1.0181324329 ,0.1229775605,7.336208559\O,1.0688334167,0.0856118192,6.4567043891\H,2 .1353098035,0.0256227401,4.1638884906\H,2.1421757408,-0.0271373924,1.6 87539045\H,-0.9045237401,-0.4640785279,-0.3981926416\H,0.0433435496,1. 0209951963,-0.3854729742\H,0.8632319334,-0.5375811645,-0.3974143488\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-460.2885469\RMSD=6.757e-09\RMSF= 6.111e-05\Dipole=-0.5349609,0.0035519,-0.8916006\Quadrupole=-0.4027705 ,-3.0479119,3.4506824,-0.1129861,-4.6462571,0.0710334\PG=C01 [X(C8H8O2 )]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 53 minutes 37.9 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:21:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124481/Gau-1173.chk" ---------------- 1. p-toluic acid ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0003407176,-0.0009534234,0.0013665853 C,0,0.0000398266,-0.0014565902,1.5075524568 C,0,1.20084864,-0.0010021532,2.2245034361 C,0,1.2057880326,0.0278905791,3.6099471542 C,0,0.0016869236,0.0546961816,4.3175340485 C,0,-1.2042043789,0.050124984,3.6125532422 C,0,-1.1986432535,0.0212233415,2.2250473065 H,0,-2.1411588776,0.0137768576,1.6887227082 H,0,-2.1412564309,0.0658868612,4.1526432626 C,0,0.055702103,0.0826264532,5.7980407149 O,0,-1.1724363533,0.1062267272,6.3794563779 H,0,-1.0175851506,0.1242087018,7.3361969081 O,0,1.069380699,0.0868429605,6.4566927382 H,0,2.1358570857,0.0268538814,4.1638768397 H,0,2.142723023,-0.0259062511,1.6875273941 H,0,-0.9039764579,-0.4628473867,-0.3982042925 H,0,0.0438908318,1.0222263375,-0.3854846251 H,0,0.8637792157,-0.5363500233,-0.3974259997 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3986 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3858 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3969 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3969 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4818 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3878 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.359 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.2089 calculate D2E/DX2 analytically ! ! R18 R(11,12) 0.9694 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.4603 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.7134 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.431 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.4086 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.3109 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.3312 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8281 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.91 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2526 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0368 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.4633 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.4997 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2494 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.9726 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.7777 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2381 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.3634 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.3981 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0786 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.7241 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.1969 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1436 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.4428 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4134 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 113.2563 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 125.101 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 121.6426 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 106.1535 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 152.9721 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -28.1566 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -87.5337 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 91.3377 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 31.8439 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -149.2848 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.5835 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) -1.5553 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.3172 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) 179.544 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -178.5885 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 1.5562 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.3113 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5441 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.121 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) 179.9161 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) -179.7402 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,14) 0.0549 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0886 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.892 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) -179.7109 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,10) 0.0925 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0947 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.7034 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8898 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0917 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -179.9524 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,13) 0.1517 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -0.1556 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) 179.9485 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.1088 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 179.7466 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.9059 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.0506 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) -179.9295 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,12) -0.0295 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 0.000341 -0.000953 0.001367 2 6 0 0.000040 -0.001457 1.507552 3 6 0 1.200849 -0.001002 2.224503 4 6 0 1.205788 0.027891 3.609947 5 6 0 0.001687 0.054696 4.317534 6 6 0 -1.204204 0.050125 3.612553 7 6 0 -1.198643 0.021223 2.225047 8 1 0 -2.141159 0.013777 1.688723 9 1 0 -2.141256 0.065887 4.152643 10 6 0 0.055702 0.082626 5.798041 11 8 0 -1.172436 0.106227 6.379456 12 1 0 -1.017585 0.124209 7.336197 13 8 0 1.069381 0.086843 6.456693 14 1 0 2.135857 0.026854 4.163877 15 1 0 2.142723 -0.025906 1.687527 16 1 0 -0.903976 -0.462847 -0.398204 17 1 0 0.043891 1.022226 -0.385485 18 1 0 0.863779 -0.536350 -0.397426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506186 0.000000 3 C 2.526570 1.398557 0.000000 4 C 3.804706 2.423789 1.385754 0.000000 5 C 4.316526 2.810543 2.412855 1.396874 0.000000 6 C 3.807126 2.425674 2.777333 2.410096 1.396851 7 C 2.526422 1.397195 2.399595 2.774758 2.412553 8 H 2.726428 2.148904 3.384715 3.859191 3.391771 9 H 4.671617 3.403849 3.858998 3.390969 2.149307 10 C 5.797541 4.291673 3.753468 2.472539 1.481755 11 O 6.485902 5.012160 4.786190 3.651338 2.373340 12 H 7.406185 5.918146 5.573736 4.340231 3.186859 13 O 6.543836 5.064117 4.235142 2.850621 2.391026 14 H 4.678429 3.408603 2.153180 1.082528 2.139876 15 H 2.726456 2.150367 1.084477 2.139261 3.392266 16 H 1.091234 2.159175 3.394434 4.556008 4.829727 17 H 1.094736 2.152542 3.032752 4.278105 4.801696 18 H 1.091426 2.158958 2.697170 4.061327 4.829429 6 7 8 9 10 6 C 0.000000 7 C 1.387818 0.000000 8 H 2.140170 1.084452 0.000000 9 H 1.081671 2.146192 2.464472 0.000000 10 C 2.522851 3.787273 4.660197 2.744857 0.000000 11 O 2.767654 4.155361 4.790611 2.428773 1.359016 12 H 3.729053 5.115392 5.759217 3.376544 1.876059 13 O 3.641383 4.801569 5.748603 3.951870 1.208877 14 H 3.385337 3.857199 4.941601 4.277306 2.645874 15 H 3.861791 3.384653 4.284066 4.943450 4.611264 16 H 4.054560 2.683766 2.472459 4.745591 6.293805 17 H 4.299655 3.059538 3.177066 5.126798 6.254516 18 H 4.549774 3.382579 3.699231 5.485987 6.278529 11 12 13 14 15 11 O 0.000000 12 H 0.969358 0.000000 13 O 2.243231 2.265028 0.000000 14 H 3.982449 4.474069 2.529422 0.000000 15 H 5.746472 6.474376 4.889756 2.476921 0.000000 16 H 6.806805 7.757481 7.154433 5.503906 3.718006 17 H 6.934186 7.845861 6.981544 5.105270 3.130664 18 H 7.105295 7.986538 6.885462 4.768738 2.498656 16 17 18 16 H 0.000000 17 H 1.761834 0.000000 18 H 1.769283 1.761113 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614219 -0.040370 0.015584 2 6 0 -2.108465 -0.015006 -0.010085 3 6 0 -1.411982 1.197789 -0.010331 4 6 0 -0.026528 1.226067 -0.004543 5 6 0 0.701636 0.034002 -0.000872 6 6 0 0.017135 -1.183633 -0.004990 7 6 0 -1.370557 -1.201448 -0.010653 8 1 0 -1.890944 -2.152857 -0.017990 9 1 0 0.573156 -2.111453 -0.007054 10 6 0 2.181280 0.112975 0.002826 11 8 0 2.783660 -1.105244 0.005175 12 1 0 3.737818 -0.934286 0.008624 13 8 0 2.822703 1.137647 0.005558 14 1 0 0.511525 2.165409 -0.006099 15 1 0 -1.965125 2.130566 -0.017414 16 1 0 -4.006199 -0.947119 -0.448043 17 1 0 -3.984441 -0.012736 1.045448 18 1 0 -4.036502 0.820990 -0.504943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8202451 0.7866596 0.6549866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0154394742 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 1.44D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Initial guess from the checkpoint file: "/scratch/webmo-13362/124481/Gau-1173.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.288546913 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.23247695D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.78D-14 1.75D-09 XBig12= 1.68D+02 9.56D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.78D-14 1.75D-09 XBig12= 4.48D+01 1.27D+00. 54 vectors produced by pass 2 Test12= 1.78D-14 1.75D-09 XBig12= 5.49D-01 1.01D-01. 54 vectors produced by pass 3 Test12= 1.78D-14 1.75D-09 XBig12= 2.40D-03 7.23D-03. 54 vectors produced by pass 4 Test12= 1.78D-14 1.75D-09 XBig12= 7.15D-06 2.66D-04. 47 vectors produced by pass 5 Test12= 1.78D-14 1.75D-09 XBig12= 1.04D-08 9.46D-06. 19 vectors produced by pass 6 Test12= 1.78D-14 1.75D-09 XBig12= 1.99D-11 9.52D-07. 15 vectors produced by pass 7 Test12= 1.78D-14 1.75D-09 XBig12= 1.92D-12 3.15D-07. 11 vectors produced by pass 8 Test12= 1.78D-14 1.75D-09 XBig12= 1.19D-13 4.39D-08. 4 vectors produced by pass 9 Test12= 1.78D-14 1.75D-09 XBig12= 7.44D-16 4.16D-09. 3 vectors produced by pass 10 Test12= 1.78D-14 1.75D-09 XBig12= 5.33D-16 3.54D-09. 3 vectors produced by pass 11 Test12= 1.78D-14 1.75D-09 XBig12= 1.25D-15 5.19D-09. 3 vectors produced by pass 12 Test12= 1.78D-14 1.75D-09 XBig12= 2.98D-15 8.20D-09. 3 vectors produced by pass 13 Test12= 1.78D-14 1.75D-09 XBig12= 8.12D-15 1.48D-08. 3 vectors produced by pass 14 Test12= 1.78D-14 1.75D-09 XBig12= 6.39D-15 1.58D-08. 3 vectors produced by pass 15 Test12= 1.78D-14 1.75D-09 XBig12= 6.26D-15 1.72D-08. 3 vectors produced by pass 16 Test12= 1.78D-14 1.75D-09 XBig12= 3.97D-15 8.69D-09. 3 vectors produced by pass 17 Test12= 1.78D-14 1.75D-09 XBig12= 6.21D-15 8.70D-09. 3 vectors produced by pass 18 Test12= 1.78D-14 1.75D-09 XBig12= 1.07D-14 1.55D-08. 3 vectors produced by pass 19 Test12= 1.78D-14 1.75D-09 XBig12= 3.10D-15 6.98D-09. 3 vectors produced by pass 20 Test12= 1.78D-14 1.75D-09 XBig12= 4.58D-15 9.31D-09. 3 vectors produced by pass 21 Test12= 1.78D-14 1.75D-09 XBig12= 1.65D-15 4.78D-09. 3 vectors produced by pass 22 Test12= 1.78D-14 1.75D-09 XBig12= 3.07D-15 7.32D-09. 3 vectors produced by pass 23 Test12= 1.78D-14 1.75D-09 XBig12= 2.34D-15 6.17D-09. 3 vectors produced by pass 24 Test12= 1.78D-14 1.75D-09 XBig12= 6.09D-15 8.28D-09. 3 vectors produced by pass 25 Test12= 1.78D-14 1.75D-09 XBig12= 3.04D-15 5.43D-09. 3 vectors produced by pass 26 Test12= 1.78D-14 1.75D-09 XBig12= 5.75D-15 8.58D-09. 3 vectors produced by pass 27 Test12= 1.78D-14 1.75D-09 XBig12= 1.75D-15 6.71D-09. 3 vectors produced by pass 28 Test12= 1.78D-14 1.75D-09 XBig12= 2.81D-15 7.04D-09. 3 vectors produced by pass 29 Test12= 1.78D-14 1.75D-09 XBig12= 2.03D-15 5.82D-09. 3 vectors produced by pass 30 Test12= 1.78D-14 1.75D-09 XBig12= 1.50D-15 5.94D-09. 3 vectors produced by pass 31 Test12= 1.78D-14 1.75D-09 XBig12= 2.88D-15 6.57D-09. 2 vectors produced by pass 32 Test12= 1.78D-14 1.75D-09 XBig12= 7.04D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 434 with 57 vectors. Isotropic polarizability for W= 0.000000 102.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17534 -19.11598 -10.31034 -10.20109 -10.19530 Alpha occ. eigenvalues -- -10.19047 -10.18821 -10.18446 -10.18398 -10.17966 Alpha occ. eigenvalues -- -1.11509 -1.02452 -0.87912 -0.80008 -0.76357 Alpha occ. eigenvalues -- -0.72108 -0.65107 -0.62517 -0.59079 -0.53911 Alpha occ. eigenvalues -- -0.50020 -0.47518 -0.47129 -0.45941 -0.45333 Alpha occ. eigenvalues -- -0.43715 -0.43563 -0.40921 -0.40098 -0.37162 Alpha occ. eigenvalues -- -0.37006 -0.35509 -0.33217 -0.28989 -0.27103 Alpha occ. eigenvalues -- -0.26383 Alpha virt. eigenvalues -- -0.06078 -0.02693 -0.00268 0.00521 0.02022 Alpha virt. eigenvalues -- 0.02549 0.02733 0.04602 0.04892 0.05245 Alpha virt. eigenvalues -- 0.05636 0.06065 0.07309 0.08135 0.08517 Alpha virt. eigenvalues -- 0.09587 0.10327 0.10553 0.12477 0.13118 Alpha virt. eigenvalues -- 0.13646 0.13726 0.14537 0.14803 0.15590 Alpha virt. eigenvalues -- 0.15903 0.16903 0.17346 0.17777 0.18859 Alpha virt. eigenvalues -- 0.19103 0.19369 0.20131 0.20645 0.20748 Alpha virt. eigenvalues -- 0.21473 0.22504 0.23256 0.24091 0.24210 Alpha virt. eigenvalues -- 0.24384 0.24549 0.25468 0.26095 0.27353 Alpha virt. eigenvalues -- 0.28251 0.28599 0.28865 0.29031 0.29760 Alpha virt. eigenvalues -- 0.31056 0.32051 0.33286 0.33867 0.36769 Alpha virt. eigenvalues -- 0.37917 0.39218 0.41563 0.42795 0.43974 Alpha virt. eigenvalues -- 0.45659 0.45987 0.48399 0.48890 0.49697 Alpha virt. eigenvalues -- 0.51276 0.51705 0.52352 0.52893 0.54108 Alpha virt. eigenvalues -- 0.54571 0.56200 0.57833 0.58066 0.58562 Alpha virt. eigenvalues -- 0.59767 0.60373 0.61039 0.61649 0.62855 Alpha virt. eigenvalues -- 0.63523 0.64327 0.64591 0.67041 0.67634 Alpha virt. eigenvalues -- 0.68459 0.68786 0.70152 0.70905 0.73217 Alpha virt. eigenvalues -- 0.74705 0.75636 0.76224 0.77738 0.78733 Alpha virt. eigenvalues -- 0.79586 0.81077 0.82770 0.83247 0.84260 Alpha virt. eigenvalues -- 0.85214 0.87350 0.88290 0.90993 0.91906 Alpha virt. eigenvalues -- 0.97251 0.97435 0.97577 0.99749 1.01393 Alpha virt. eigenvalues -- 1.03136 1.04294 1.04771 1.07196 1.07843 Alpha virt. eigenvalues -- 1.09584 1.10670 1.11974 1.14355 1.16947 Alpha virt. eigenvalues -- 1.18505 1.19430 1.20712 1.21883 1.23100 Alpha virt. eigenvalues -- 1.24722 1.26307 1.29519 1.30102 1.31866 Alpha virt. eigenvalues -- 1.32042 1.33769 1.35278 1.36134 1.36664 Alpha virt. eigenvalues -- 1.38808 1.41607 1.45953 1.48938 1.50416 Alpha virt. eigenvalues -- 1.52748 1.55288 1.56660 1.58332 1.59376 Alpha virt. eigenvalues -- 1.62819 1.63774 1.67055 1.71437 1.74615 Alpha virt. eigenvalues -- 1.75990 1.77580 1.79863 1.81207 1.82502 Alpha virt. eigenvalues -- 1.83793 1.84894 1.88008 1.92801 1.93122 Alpha virt. eigenvalues -- 1.97286 1.98248 2.04058 2.07116 2.11276 Alpha virt. eigenvalues -- 2.18648 2.20632 2.22317 2.23677 2.28491 Alpha virt. eigenvalues -- 2.31576 2.34564 2.35283 2.36213 2.40400 Alpha virt. eigenvalues -- 2.48451 2.51614 2.52612 2.60042 2.62130 Alpha virt. eigenvalues -- 2.64874 2.66912 2.68896 2.69921 2.71839 Alpha virt. eigenvalues -- 2.74895 2.75858 2.76574 2.76955 2.78673 Alpha virt. eigenvalues -- 2.80985 2.86767 2.87497 2.90401 2.92390 Alpha virt. eigenvalues -- 2.96073 2.98062 3.05280 3.09059 3.09281 Alpha virt. eigenvalues -- 3.11290 3.11983 3.13005 3.13691 3.16468 Alpha virt. eigenvalues -- 3.22688 3.25821 3.29545 3.30303 3.31867 Alpha virt. eigenvalues -- 3.32835 3.33639 3.36795 3.37374 3.41064 Alpha virt. eigenvalues -- 3.42975 3.43403 3.44531 3.48803 3.49877 Alpha virt. eigenvalues -- 3.52253 3.53759 3.54263 3.56900 3.59240 Alpha virt. eigenvalues -- 3.59898 3.62270 3.62932 3.63455 3.64699 Alpha virt. eigenvalues -- 3.66966 3.68385 3.72513 3.78472 3.79926 Alpha virt. eigenvalues -- 3.81040 3.83439 3.84926 3.87936 3.93742 Alpha virt. eigenvalues -- 3.95115 4.01800 4.02970 4.07593 4.07972 Alpha virt. eigenvalues -- 4.12554 4.15241 4.17618 4.25092 4.29667 Alpha virt. eigenvalues -- 4.53985 4.62249 4.66961 4.81163 4.89902 Alpha virt. eigenvalues -- 4.95983 5.05070 5.26442 5.31168 5.53459 Alpha virt. eigenvalues -- 5.84755 6.13483 6.75056 6.80618 6.87859 Alpha virt. eigenvalues -- 6.95855 7.01536 7.07856 7.17039 7.24123 Alpha virt. eigenvalues -- 7.30938 7.38367 23.67162 23.91831 24.00566 Alpha virt. eigenvalues -- 24.03237 24.13658 24.14919 24.17547 24.20282 Alpha virt. eigenvalues -- 49.93553 50.05833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.673695 -0.109163 -0.013198 0.013067 -0.229663 0.097116 2 C -0.109163 5.380551 -0.078600 0.500189 -0.424569 0.593280 3 C -0.013198 -0.078600 6.903447 -1.488160 0.307629 -0.066908 4 C 0.013067 0.500189 -1.488160 8.135028 -0.154727 -1.079909 5 C -0.229663 -0.424569 0.307629 -0.154727 6.064535 -0.595631 6 C 0.097116 0.593280 -0.066908 -1.079909 -0.595631 11.148290 7 C -0.097299 -0.126967 0.195025 0.278343 0.831483 -3.989347 8 H -0.004667 -0.078952 0.023825 -0.015356 0.018374 0.019857 9 H 0.004743 0.035565 -0.008017 0.005455 -0.073477 0.452807 10 C -0.050675 -0.193627 0.198012 -0.190455 -0.255080 -0.210008 11 O 0.001672 0.026324 -0.023500 0.069821 0.395584 -0.151370 12 H -0.000296 -0.005325 0.009274 0.002120 -0.114292 -0.012795 13 O 0.001889 0.007592 0.068330 -0.136628 0.048677 0.033036 14 H 0.002767 0.036703 -0.069884 0.448963 -0.069140 0.027589 15 H -0.007911 -0.081248 0.400817 -0.023029 0.028705 -0.011596 16 H 0.435625 -0.086801 -0.002437 -0.004094 -0.000486 0.024302 17 H 0.353401 0.037912 -0.025877 0.001583 0.002292 0.001942 18 H 0.439721 -0.085627 0.000250 0.019738 -0.001564 -0.003881 7 8 9 10 11 12 1 C -0.097299 -0.004667 0.004743 -0.050675 0.001672 -0.000296 2 C -0.126967 -0.078952 0.035565 -0.193627 0.026324 -0.005325 3 C 0.195025 0.023825 -0.008017 0.198012 -0.023500 0.009274 4 C 0.278343 -0.015356 0.005455 -0.190455 0.069821 0.002120 5 C 0.831483 0.018374 -0.073477 -0.255080 0.395584 -0.114292 6 C -3.989347 0.019857 0.452807 -0.210008 -0.151370 -0.012795 7 C 8.842964 0.367653 -0.045561 0.043389 0.029408 -0.006285 8 H 0.367653 0.585636 -0.006219 0.000812 0.000138 -0.000003 9 H -0.045561 -0.006219 0.548792 -0.034178 0.007932 -0.000707 10 C 0.043389 0.000812 -0.034178 5.659904 -0.139457 0.126150 11 O 0.029408 0.000138 0.007932 -0.139457 8.074387 0.227528 12 H -0.006285 -0.000003 -0.000707 0.126150 0.227528 0.446991 13 O 0.025310 -0.000005 -0.000056 0.268886 -0.089671 0.020258 14 H -0.020277 0.000094 -0.000369 -0.015806 0.000422 -0.000063 15 H 0.026176 -0.000409 0.000089 0.000521 0.000048 -0.000001 16 H 0.001263 0.003995 -0.000058 -0.000130 0.000002 0.000000 17 H -0.016614 0.000753 0.000007 0.000496 0.000000 0.000000 18 H -0.001300 -0.000096 0.000022 -0.000471 0.000000 0.000000 13 14 15 16 17 18 1 C 0.001889 0.002767 -0.007911 0.435625 0.353401 0.439721 2 C 0.007592 0.036703 -0.081248 -0.086801 0.037912 -0.085627 3 C 0.068330 -0.069884 0.400817 -0.002437 -0.025877 0.000250 4 C -0.136628 0.448963 -0.023029 -0.004094 0.001583 0.019738 5 C 0.048677 -0.069140 0.028705 -0.000486 0.002292 -0.001564 6 C 0.033036 0.027589 -0.011596 0.024302 0.001942 -0.003881 7 C 0.025310 -0.020277 0.026176 0.001263 -0.016614 -0.001300 8 H -0.000005 0.000094 -0.000409 0.003995 0.000753 -0.000096 9 H -0.000056 -0.000369 0.000089 -0.000058 0.000007 0.000022 10 C 0.268886 -0.015806 0.000521 -0.000130 0.000496 -0.000471 11 O -0.089671 0.000422 0.000048 0.000002 0.000000 0.000000 12 H 0.020258 -0.000063 -0.000001 0.000000 0.000000 0.000000 13 O 8.259370 0.004963 0.000044 -0.000001 0.000000 0.000002 14 H 0.004963 0.535944 -0.005707 0.000020 0.000005 -0.000046 15 H 0.000044 -0.005707 0.582918 -0.000102 0.000847 0.003649 16 H -0.000001 0.000020 -0.000102 0.560428 -0.030547 -0.025797 17 H 0.000000 0.000005 0.000847 -0.030547 0.559304 -0.031298 18 H 0.000002 -0.000046 0.003649 -0.025797 -0.031298 0.560202 Mulliken charges: 1 1 C -0.510823 2 C 0.652762 3 C -0.330027 4 C -0.381951 5 C 0.221351 6 C -0.276773 7 C -0.337365 8 H 0.084572 9 H 0.113232 10 C 0.791717 11 O -0.429267 12 H 0.307448 13 O -0.511995 14 H 0.123822 15 H 0.086190 16 H 0.124819 17 H 0.145792 18 H 0.126497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113715 2 C 0.652762 3 C -0.243837 4 C -0.258130 5 C 0.221351 6 C -0.163540 7 C -0.252793 10 C 0.791717 11 O -0.121819 13 O -0.511995 APT charges: 1 1 C 0.046715 2 C 0.170119 3 C -0.129951 4 C 0.041712 5 C -0.302555 6 C 0.049109 7 C -0.138529 8 H 0.028105 9 H 0.066339 10 C 1.400149 11 O -0.756552 12 H 0.302163 13 O -0.839458 14 H 0.073779 15 H 0.029576 16 H -0.010164 17 H -0.020122 18 H -0.010435 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005994 2 C 0.170119 3 C -0.100375 4 C 0.115491 5 C -0.302555 6 C 0.115449 7 C -0.110424 10 C 1.400149 11 O -0.454389 13 O -0.839458 Electronic spatial extent (au): = 1673.1988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2425 Y= -1.3982 Z= 0.0341 Tot= 2.6429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0989 YY= -57.7011 ZZ= -61.0513 XY= -6.1592 XZ= -0.1090 YZ= -0.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8516 YY= -0.7507 ZZ= -4.1009 XY= -6.1592 XZ= -0.1090 YZ= -0.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.2760 YYY= -1.8769 ZZZ= 0.8410 XYY= -6.9295 XXY= -25.0340 XXZ= 0.3655 XZZ= 8.7892 YZZ= 0.1439 YYZ= -0.6696 XYZ= -0.0462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1527.5412 YYYY= -393.0942 ZZZZ= -73.7295 XXXY= -103.4765 XXXZ= -0.0881 YYYX= -8.9327 YYYZ= 0.0699 ZZZX= -2.8079 ZZZY= -0.0334 XXYY= -365.3485 XXZZ= -297.3583 YYZZ= -88.1689 XXYZ= -0.3578 YYXZ= 2.5623 ZZXY= -0.4583 N-N= 4.850154394742D+02 E-N=-2.044177860632D+03 KE= 4.584610788992D+02 Exact polarizability: 145.373 1.534 103.684 -0.432 0.001 59.320 Approx polarizability: 205.089 6.094 179.195 -0.636 0.015 92.919 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 --- -0.0004 -0.0002 0.0005 2.6357 9.9807 19.0194 Low frequencies --- 33.1670 66.9542 102.8310 Diagonal vibrational polarizability: 15.1617734 12.0326642 20.6354615 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 32.7498 66.9105 102.8292 Red. masses -- 1.0288 7.0384 4.1750 Frc consts -- 0.0007 0.0186 0.0260 IR Inten -- 0.2093 0.9276 0.4288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.30 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 -0.12 4 6 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.18 6 6 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 -0.20 7 6 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 -0.12 8 1 0.00 0.00 0.03 0.00 0.00 -0.37 0.00 0.00 -0.08 9 1 0.00 0.00 0.03 0.00 0.00 -0.33 0.00 0.00 -0.22 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 11 8 0.00 0.00 0.02 0.00 0.00 0.39 0.00 0.00 0.13 12 1 0.00 0.00 0.01 0.00 0.00 0.29 0.00 0.00 0.31 13 8 0.00 0.00 -0.01 0.00 0.00 -0.38 0.00 0.00 0.17 14 1 0.00 0.00 -0.03 0.00 0.00 0.31 0.00 0.00 -0.21 15 1 0.00 0.00 -0.03 0.00 0.00 0.37 0.00 0.00 -0.08 16 1 0.00 0.25 -0.50 0.00 0.00 0.01 -0.10 -0.01 0.41 17 1 0.01 -0.60 0.02 0.00 0.00 0.01 0.23 0.02 0.38 18 1 -0.01 0.28 0.49 0.00 0.00 0.01 -0.11 -0.01 0.38 4 5 6 A A A Frequencies -- 190.4306 269.8042 346.0349 Red. masses -- 5.1759 3.9766 3.2918 Frc consts -- 0.1106 0.1706 0.2322 IR Inten -- 1.4085 0.0056 0.5316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.24 0.00 0.02 0.00 0.15 0.09 0.21 0.00 2 6 0.00 0.01 0.00 0.00 0.00 -0.22 0.08 -0.15 0.00 3 6 0.08 -0.05 0.00 0.00 0.00 -0.19 0.00 -0.12 0.00 4 6 0.07 -0.16 0.00 0.00 0.00 0.11 -0.03 0.01 0.01 5 6 0.00 -0.20 0.00 0.00 0.00 0.28 -0.02 0.05 0.00 6 6 -0.07 -0.16 0.00 0.00 0.00 0.11 0.09 -0.02 -0.01 7 6 -0.09 -0.05 0.00 0.00 0.00 -0.19 0.09 -0.15 0.01 8 1 -0.16 -0.01 0.00 0.00 0.00 -0.28 0.15 -0.19 0.02 9 1 -0.14 -0.21 0.00 0.00 0.00 0.16 0.20 0.04 -0.01 10 6 -0.01 -0.02 0.00 -0.01 0.00 0.10 -0.06 0.07 0.00 11 8 0.25 0.12 0.00 -0.01 0.00 -0.06 -0.20 0.01 0.00 12 1 0.21 0.33 0.00 0.00 0.00 -0.33 -0.17 -0.14 0.00 13 8 -0.24 0.12 0.00 -0.01 0.00 -0.08 0.00 0.04 0.00 14 1 0.15 -0.21 0.00 0.00 0.00 0.16 -0.09 0.04 0.01 15 1 0.15 -0.01 0.00 0.00 0.00 -0.28 -0.11 -0.19 -0.01 16 1 -0.17 0.33 -0.04 -0.14 -0.01 0.30 -0.23 0.37 -0.04 17 1 0.00 0.27 0.00 0.36 0.02 0.27 0.10 0.32 0.00 18 1 0.15 0.33 0.04 -0.15 0.00 0.28 0.40 0.38 0.03 7 8 9 A A A Frequencies -- 353.5985 417.8764 475.4389 Red. masses -- 5.6507 2.8651 2.4433 Frc consts -- 0.4163 0.2948 0.3254 IR Inten -- 2.9465 0.4570 33.3510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.14 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 2 6 -0.20 -0.11 0.00 0.00 -0.01 -0.01 0.00 0.00 0.24 3 6 -0.15 -0.14 -0.01 0.00 -0.01 0.20 0.01 0.00 -0.03 4 6 -0.12 -0.04 0.01 0.00 0.00 -0.20 0.01 0.00 -0.12 5 6 0.06 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.18 6 6 -0.03 0.06 -0.01 0.00 0.00 0.21 0.00 0.00 -0.10 7 6 -0.07 -0.05 0.00 0.00 -0.01 -0.20 0.00 0.00 -0.05 8 1 0.06 -0.12 0.00 0.00 -0.01 -0.43 0.00 0.00 -0.32 9 1 -0.04 0.05 -0.01 0.00 0.00 0.49 0.00 0.00 -0.38 10 6 0.17 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.11 11 8 0.19 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.18 0.08 -0.02 0.00 0.00 0.08 -0.01 -0.01 -0.45 13 8 0.31 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 14 1 -0.28 0.05 0.01 -0.01 0.00 -0.45 0.01 -0.01 -0.41 15 1 -0.15 -0.14 -0.03 -0.01 -0.01 0.44 0.01 0.00 -0.30 16 1 -0.47 0.24 -0.01 -0.01 0.01 0.01 0.12 0.01 -0.13 17 1 -0.23 0.21 0.01 0.01 0.01 0.00 -0.29 -0.01 -0.11 18 1 -0.04 0.25 0.03 0.00 0.01 0.01 0.13 0.00 -0.13 10 11 12 A A A Frequencies -- 504.4103 578.7202 595.5649 Red. masses -- 5.9108 1.2112 4.9676 Frc consts -- 0.8861 0.2390 1.0381 IR Inten -- 8.2450 55.5306 29.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.01 0.00 0.00 0.27 0.00 -0.01 2 6 0.04 -0.09 0.01 0.00 0.00 -0.06 0.12 0.02 0.02 3 6 -0.10 0.01 0.00 0.00 0.00 0.03 -0.09 0.10 0.00 4 6 -0.11 0.23 -0.01 0.00 0.00 -0.02 -0.12 0.05 -0.01 5 6 -0.06 0.17 0.01 0.00 0.00 -0.07 -0.19 -0.02 0.01 6 6 0.07 0.18 0.00 0.00 0.00 -0.01 -0.14 -0.12 -0.01 7 6 0.09 -0.03 0.00 0.00 0.00 0.03 -0.11 -0.10 0.00 8 1 0.21 -0.09 -0.01 -0.01 0.00 0.14 -0.29 0.00 -0.03 9 1 0.24 0.29 -0.01 0.00 0.00 0.08 -0.07 -0.09 -0.04 10 6 -0.07 -0.22 0.00 0.00 0.00 0.05 -0.11 0.02 0.00 11 8 0.27 -0.13 0.00 0.00 0.00 0.06 0.07 0.17 0.00 12 1 0.20 0.28 -0.02 0.00 0.01 -0.96 0.00 0.55 0.06 13 8 -0.23 -0.15 0.00 0.00 0.00 0.01 0.20 -0.15 0.00 14 1 -0.22 0.29 -0.02 0.00 0.00 0.07 -0.02 -0.01 -0.04 15 1 -0.28 -0.09 -0.01 -0.01 0.00 0.17 -0.22 0.02 -0.03 16 1 -0.09 0.12 -0.02 -0.02 0.00 0.02 0.29 -0.01 0.00 17 1 0.05 0.10 -0.01 0.07 0.00 0.02 0.27 -0.01 -0.01 18 1 0.20 0.12 0.01 -0.03 0.00 0.02 0.25 -0.01 -0.01 13 14 15 A A A Frequencies -- 653.9392 711.7414 722.8460 Red. masses -- 6.9795 3.4863 3.8590 Frc consts -- 1.7585 1.0405 1.1880 IR Inten -- 0.8824 19.1851 26.7139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.03 0.00 0.04 -0.21 0.00 0.00 2 6 0.00 -0.12 0.00 0.00 0.00 0.20 -0.02 0.00 -0.04 3 6 0.29 -0.20 0.00 0.02 0.00 -0.15 0.12 -0.01 0.02 4 6 0.28 0.22 0.00 0.02 0.01 0.16 0.12 0.02 -0.03 5 6 0.00 0.12 0.00 -0.01 0.00 -0.16 -0.02 0.00 0.02 6 6 -0.29 0.21 0.00 0.02 -0.01 0.17 0.13 -0.02 -0.03 7 6 -0.28 -0.21 0.00 0.02 0.00 -0.16 0.12 0.02 0.02 8 1 -0.17 -0.27 0.00 0.02 0.00 -0.44 0.19 -0.02 0.12 9 1 -0.18 0.27 0.00 0.03 0.00 0.27 0.19 0.02 0.01 10 6 0.01 0.00 0.00 -0.03 -0.01 -0.20 -0.20 -0.05 0.05 11 8 -0.01 0.03 0.00 -0.01 0.03 0.07 -0.04 0.19 -0.02 12 1 -0.01 0.02 0.00 -0.02 0.11 -0.35 -0.12 0.65 0.07 13 8 0.00 0.02 0.00 0.00 -0.03 0.07 0.02 -0.20 -0.02 14 1 0.19 0.28 0.00 0.03 0.00 0.27 0.21 -0.03 0.00 15 1 0.18 -0.27 0.00 0.03 0.00 -0.42 0.19 0.04 0.11 16 1 0.06 -0.09 0.01 0.09 0.01 -0.08 -0.22 0.00 0.01 17 1 0.00 -0.08 0.00 -0.30 -0.01 -0.06 -0.20 0.00 0.01 18 1 -0.05 -0.09 -0.01 0.10 0.00 -0.08 -0.23 -0.01 0.01 16 17 18 A A A Frequencies -- 769.1975 828.5226 854.0133 Red. masses -- 2.5167 5.3133 1.3808 Frc consts -- 0.8773 2.1489 0.5933 IR Inten -- 70.7481 1.6100 1.5462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.21 0.00 0.01 0.01 0.00 0.01 2 6 0.01 0.00 0.10 0.08 0.00 -0.01 0.00 0.00 0.01 3 6 -0.01 0.01 -0.09 -0.01 0.26 0.00 0.00 0.00 0.04 4 6 -0.01 0.01 -0.01 0.07 0.27 -0.01 0.00 0.00 0.03 5 6 0.00 0.00 -0.13 -0.11 0.00 0.03 0.00 0.00 0.07 6 6 -0.01 -0.01 -0.02 0.07 -0.27 -0.01 0.00 0.01 -0.09 7 6 -0.01 -0.01 -0.09 -0.01 -0.26 0.00 0.00 0.01 -0.10 8 1 -0.02 0.00 0.30 -0.19 -0.18 0.06 0.00 0.00 0.72 9 1 -0.01 -0.01 0.54 0.31 -0.14 0.00 -0.01 0.00 0.53 10 6 0.01 0.00 0.28 0.06 0.05 -0.03 0.00 0.00 -0.08 11 8 0.00 -0.01 -0.07 0.04 -0.10 0.01 0.00 0.00 0.02 12 1 0.01 -0.03 0.19 0.07 -0.28 -0.01 0.00 0.00 -0.03 13 8 0.00 0.01 -0.08 0.03 0.09 0.01 0.00 0.00 0.02 14 1 -0.01 0.01 0.51 0.31 0.14 -0.01 0.00 0.00 -0.30 15 1 -0.02 0.00 0.27 -0.18 0.17 0.05 0.00 0.00 -0.24 16 1 0.12 0.02 -0.10 -0.22 0.01 -0.01 0.03 0.01 -0.04 17 1 -0.25 0.00 -0.07 -0.25 -0.01 -0.01 -0.08 0.01 -0.02 18 1 0.13 -0.01 -0.09 -0.23 -0.02 -0.01 0.06 0.00 -0.03 19 20 21 A A A Frequencies -- 861.4816 983.4829 995.0666 Red. masses -- 1.6722 1.3581 1.3661 Frc consts -- 0.7312 0.7740 0.7970 IR Inten -- 6.6327 0.5059 0.3263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.01 0.11 0.00 0.00 0.01 0.00 0.00 0.10 4 6 0.00 0.01 0.09 0.00 0.00 -0.03 0.00 0.00 -0.13 5 6 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.03 6 6 0.00 -0.01 0.01 0.00 0.00 -0.13 0.00 0.00 0.03 7 6 0.00 -0.01 0.01 0.00 0.00 0.10 0.00 0.00 -0.04 8 1 0.00 -0.01 -0.17 0.01 0.00 -0.57 0.00 0.00 0.19 9 1 0.01 0.00 0.06 0.00 0.00 0.75 0.00 0.00 -0.17 10 6 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.02 11 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.00 -0.45 0.00 0.00 0.23 0.00 0.00 0.76 15 1 0.01 0.01 -0.80 0.00 0.00 -0.10 0.01 0.00 -0.57 16 1 -0.10 -0.01 0.07 -0.04 -0.02 0.05 -0.04 0.00 0.02 17 1 0.17 0.01 0.04 0.10 -0.01 0.02 0.06 0.01 0.01 18 1 -0.09 0.02 0.07 -0.06 0.01 0.04 -0.02 0.01 0.03 22 23 24 A A A Frequencies -- 1008.1487 1040.0647 1063.3359 Red. masses -- 1.4189 2.9515 1.5759 Frc consts -- 0.8497 1.8811 1.0498 IR Inten -- 2.9736 10.6714 15.4238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.01 0.01 -0.02 0.01 0.00 0.15 2 6 0.00 -0.05 0.00 0.02 0.00 0.03 0.01 0.00 -0.15 3 6 -0.01 0.07 0.00 -0.04 0.20 -0.01 0.00 0.01 0.04 4 6 0.03 0.02 0.00 -0.03 -0.19 0.00 -0.01 -0.02 0.00 5 6 0.01 -0.03 0.00 0.05 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.00 -0.03 0.20 0.00 -0.01 0.02 0.00 7 6 0.00 0.05 0.00 -0.03 -0.21 -0.01 0.00 -0.01 0.04 8 1 -0.01 0.06 -0.03 0.27 -0.38 0.04 0.02 -0.02 -0.17 9 1 -0.14 -0.04 0.00 0.25 0.37 0.00 0.02 0.04 0.00 10 6 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 11 8 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.16 -0.06 0.00 0.26 -0.36 0.00 0.03 -0.04 0.00 15 1 0.01 0.09 0.03 0.22 0.37 0.04 0.02 0.02 -0.17 16 1 -0.63 0.16 -0.05 -0.01 -0.02 0.05 0.31 0.09 -0.29 17 1 0.02 0.28 0.00 0.08 -0.03 0.01 -0.69 -0.01 -0.11 18 1 0.60 0.19 0.06 -0.13 -0.01 0.04 0.34 -0.08 -0.28 25 26 27 A A A Frequencies -- 1098.7340 1140.2429 1191.0815 Red. masses -- 4.7045 1.3607 1.5049 Frc consts -- 3.3462 1.0424 1.2579 IR Inten -- 178.0755 1.8871 211.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.00 0.04 0.00 0.02 0.00 0.00 2 6 -0.02 -0.02 0.00 0.01 -0.03 0.00 -0.04 0.00 0.00 3 6 -0.13 0.07 0.00 -0.06 0.00 0.00 -0.02 0.05 0.00 4 6 0.03 0.12 0.00 0.07 0.02 0.00 0.01 0.02 0.00 5 6 0.27 -0.04 0.00 -0.05 -0.03 0.00 0.14 0.01 0.00 6 6 0.02 -0.05 0.00 -0.08 0.03 0.00 -0.02 -0.03 0.00 7 6 -0.05 -0.05 0.00 0.09 0.04 0.00 0.01 -0.05 0.00 8 1 -0.07 -0.05 0.00 0.45 -0.16 0.00 0.29 -0.21 0.00 9 1 -0.32 -0.27 0.00 -0.36 -0.13 0.00 -0.47 -0.31 0.00 10 6 0.21 -0.22 0.00 -0.01 0.01 0.00 -0.06 0.04 0.00 11 8 -0.11 0.25 0.00 0.01 -0.01 0.00 -0.01 -0.08 0.00 12 1 0.00 -0.40 0.00 0.01 -0.02 0.00 -0.11 0.57 0.00 13 8 -0.10 -0.10 0.00 0.01 0.01 0.00 0.01 0.03 0.00 14 1 -0.17 0.25 0.00 0.52 -0.23 0.00 -0.30 0.20 0.00 15 1 -0.46 -0.11 -0.01 -0.43 -0.22 0.00 0.16 0.16 0.00 16 1 0.16 -0.02 0.01 0.10 -0.02 0.02 0.04 0.00 0.00 17 1 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 18 1 -0.10 -0.04 -0.03 -0.11 -0.03 -0.02 0.04 0.01 -0.01 28 29 30 A A A Frequencies -- 1216.9748 1230.6282 1329.9943 Red. masses -- 1.5534 2.5972 7.4551 Frc consts -- 1.3555 2.3174 7.7697 IR Inten -- 45.3874 3.6350 2.2978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.12 0.00 0.00 0.01 -0.10 0.00 2 6 0.07 0.00 0.00 0.32 0.01 0.00 -0.02 0.40 0.00 3 6 0.08 0.00 0.00 0.02 0.01 0.00 -0.21 -0.17 0.00 4 6 -0.07 0.01 0.00 -0.05 -0.08 0.00 0.23 -0.15 0.00 5 6 -0.11 -0.02 0.00 0.07 0.01 0.00 0.01 0.35 0.00 6 6 -0.07 0.00 0.00 -0.07 0.07 0.00 -0.21 -0.16 0.00 7 6 0.08 0.01 0.00 0.03 -0.01 0.00 0.20 -0.17 0.00 8 1 0.43 -0.18 0.00 -0.42 0.25 -0.01 -0.02 -0.05 -0.01 9 1 -0.32 -0.14 0.00 -0.26 -0.04 0.00 0.16 0.05 0.00 10 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.02 0.06 0.00 -0.01 -0.03 0.00 0.03 0.02 0.00 12 1 0.09 -0.45 0.00 -0.06 0.27 0.00 0.07 -0.27 0.00 13 8 0.00 -0.02 0.00 0.00 0.01 0.00 -0.04 -0.05 0.00 14 1 -0.41 0.19 0.00 -0.24 0.02 0.00 -0.15 0.06 0.00 15 1 0.40 0.19 0.00 -0.43 -0.27 -0.01 0.00 -0.05 0.01 16 1 -0.05 0.00 0.01 -0.25 0.04 0.00 -0.25 0.08 -0.11 17 1 -0.04 0.00 0.00 -0.18 0.00 -0.02 0.01 0.34 -0.01 18 1 -0.06 0.00 0.01 -0.23 -0.05 0.00 0.24 0.10 0.12 31 32 33 A A A Frequencies -- 1343.2511 1368.8845 1415.8129 Red. masses -- 1.3234 2.5965 1.2422 Frc consts -- 1.4069 2.8666 1.4671 IR Inten -- 3.0478 117.0970 1.1727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.14 0.00 -0.02 2 6 0.00 -0.07 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 3 6 -0.03 -0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.13 0.00 -0.13 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 7 6 0.03 -0.02 0.00 0.06 0.02 0.00 0.00 0.00 0.00 8 1 -0.41 0.22 0.00 0.08 0.01 0.00 0.02 -0.01 0.00 9 1 -0.43 -0.28 0.00 0.19 0.12 0.00 0.01 0.00 0.00 10 6 0.01 -0.01 0.00 0.23 -0.20 0.00 0.00 0.00 0.00 11 8 0.01 0.01 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 12 1 0.02 -0.06 0.00 -0.20 0.83 0.00 0.00 0.00 0.00 13 8 -0.01 -0.01 0.00 0.01 0.10 0.00 0.00 0.00 0.00 14 1 0.41 -0.25 0.00 0.08 -0.04 0.00 0.01 0.00 0.00 15 1 0.43 0.25 0.00 0.23 0.09 0.00 0.01 0.00 0.00 16 1 0.04 -0.02 0.03 -0.01 0.00 0.00 -0.47 0.13 0.22 17 1 0.00 -0.08 0.00 0.00 0.01 0.00 -0.57 -0.01 -0.25 18 1 -0.05 -0.02 -0.04 0.00 0.01 0.01 -0.47 -0.13 0.24 34 35 36 A A A Frequencies -- 1440.4199 1489.8432 1492.4961 Red. masses -- 2.4166 1.0537 1.1363 Frc consts -- 2.9541 1.3781 1.4914 IR Inten -- 11.3156 7.2988 15.0066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 2 6 0.01 0.13 0.00 0.01 0.01 -0.02 0.00 -0.04 0.00 3 6 0.15 -0.03 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 4 6 -0.15 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 5 6 -0.01 0.12 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 6 6 0.14 -0.02 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 7 6 -0.15 -0.02 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 8 1 0.32 -0.30 0.00 -0.01 0.00 0.00 -0.12 0.08 -0.01 9 1 -0.24 -0.27 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 10 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.27 -0.27 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 15 1 -0.26 -0.29 0.00 -0.04 -0.03 0.00 0.09 0.07 0.01 16 1 0.05 0.03 -0.21 0.22 -0.39 0.53 0.36 -0.03 -0.29 17 1 0.01 0.40 -0.01 -0.28 -0.12 -0.12 -0.06 0.66 -0.04 18 1 -0.03 0.06 0.20 0.31 0.41 0.37 -0.26 0.13 0.45 37 38 39 A A A Frequencies -- 1546.2950 1606.3377 1648.5961 Red. masses -- 2.4613 5.7816 5.5695 Frc consts -- 3.4674 8.7896 8.9185 IR Inten -- 2.5738 6.6608 69.2639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 2 6 0.16 0.00 0.00 0.00 0.33 0.00 0.21 0.00 0.00 3 6 -0.09 -0.10 0.00 -0.08 -0.20 0.00 -0.28 -0.08 0.00 4 6 -0.10 0.10 0.00 -0.11 0.20 0.00 0.28 -0.07 0.00 5 6 0.16 0.00 0.00 0.02 -0.33 0.00 -0.19 0.00 0.00 6 6 -0.10 -0.10 0.00 0.11 0.21 0.00 0.27 0.08 0.00 7 6 -0.09 0.10 0.00 0.08 -0.20 0.00 -0.28 0.07 0.00 8 1 0.43 -0.17 0.00 -0.30 -0.01 0.00 0.29 -0.25 0.00 9 1 0.43 0.20 0.00 -0.33 -0.03 0.00 -0.27 -0.26 0.00 10 6 -0.03 0.03 0.00 -0.06 -0.02 0.00 0.03 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 13 8 -0.01 -0.02 0.00 0.04 0.04 0.00 0.00 0.00 0.00 14 1 0.41 -0.17 0.00 0.30 -0.01 0.00 -0.28 0.26 0.00 15 1 0.43 0.20 0.00 0.30 0.02 0.00 0.28 0.26 0.00 16 1 -0.03 -0.01 0.01 -0.25 0.02 0.12 0.00 -0.03 0.04 17 1 -0.05 0.01 -0.01 0.01 -0.19 0.01 -0.04 0.01 -0.01 18 1 -0.04 0.01 0.02 0.23 0.01 -0.13 -0.01 0.03 0.04 40 41 42 A A A Frequencies -- 1774.1004 3023.2399 3076.4150 Red. masses -- 9.4412 1.0413 1.0933 Frc consts -- 17.5078 5.6075 6.0966 IR Inten -- 406.1662 19.6651 15.5273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 -0.09 2 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.43 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 16 1 0.00 0.00 0.00 0.14 0.35 0.19 0.19 0.46 0.22 17 1 0.01 0.00 0.00 0.26 -0.02 -0.76 -0.20 0.02 0.54 18 1 0.01 0.01 0.00 0.15 -0.34 0.21 0.23 -0.48 0.27 43 44 45 A A A Frequencies -- 3103.8042 3162.2828 3163.1508 Red. masses -- 1.1026 1.0891 1.0896 Frc consts -- 6.2584 6.4168 6.4230 IR Inten -- 13.0377 13.6883 8.9164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 8 1 0.02 0.02 0.00 0.34 0.62 0.00 0.33 0.60 0.00 9 1 0.00 0.00 0.00 0.06 -0.11 0.00 0.07 -0.12 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 -0.12 0.00 0.08 0.15 0.00 15 1 -0.01 0.02 0.00 -0.35 0.59 0.00 0.35 -0.60 0.00 16 1 -0.26 -0.60 -0.32 0.01 0.02 0.01 0.01 0.01 0.01 17 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.26 -0.53 0.33 -0.01 0.02 -0.01 0.01 -0.01 0.01 46 47 48 A A A Frequencies -- 3196.7538 3203.0831 3764.7232 Red. masses -- 1.0924 1.0924 1.0644 Frc consts -- 6.5773 6.6035 8.8883 IR Inten -- 2.2476 1.6776 101.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.09 0.16 0.00 0.00 0.00 0.00 9 1 -0.04 0.06 0.00 -0.50 0.84 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.15 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.48 0.85 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 15 1 -0.11 0.18 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 472.415032294.183252755.38640 X 0.99998 -0.00602 -0.00038 Y 0.00602 0.99998 -0.00006 Z 0.00038 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18334 0.03775 0.03143 Rotational constants (GHZ): 3.82025 0.78666 0.65499 Zero-point vibrational energy 373554.0 (Joules/Mol) 89.28155 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.12 96.27 147.95 273.99 388.19 (Kelvin) 497.87 508.75 601.23 684.05 725.73 832.65 856.88 940.87 1024.04 1040.01 1106.70 1192.06 1228.73 1239.48 1415.01 1431.68 1450.50 1496.42 1529.90 1580.83 1640.55 1713.70 1750.95 1770.60 1913.56 1932.64 1969.52 2037.04 2072.44 2143.55 2147.37 2224.77 2311.16 2371.96 2552.53 4349.76 4426.27 4465.68 4549.81 4551.06 4599.41 4608.52 5416.59 Zero-point correction= 0.142279 (Hartree/Particle) Thermal correction to Energy= 0.151320 Thermal correction to Enthalpy= 0.152264 Thermal correction to Gibbs Free Energy= 0.106987 Sum of electronic and zero-point Energies= -460.146268 Sum of electronic and thermal Energies= -460.137227 Sum of electronic and thermal Enthalpies= -460.136282 Sum of electronic and thermal Free Energies= -460.181559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.955 33.459 95.293 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.481 Vibrational 93.177 27.497 25.177 Vibration 1 0.594 1.983 5.655 Vibration 2 0.598 1.970 4.242 Vibration 3 0.605 1.947 3.400 Vibration 4 0.634 1.853 2.224 Vibration 5 0.674 1.729 1.597 Vibration 6 0.724 1.583 1.184 Vibration 7 0.730 1.568 1.150 Vibration 8 0.781 1.431 0.899 Vibration 9 0.832 1.305 0.722 Vibration 10 0.860 1.240 0.647 Vibration 11 0.935 1.077 0.488 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.615566D-49 -49.210725 -113.311882 Total V=0 0.171013D+17 16.233029 37.377930 Vib (Bot) 0.159532D-62 -62.797153 -144.595789 Vib (Bot) 1 0.632094D+01 0.800782 1.843869 Vib (Bot) 2 0.308363D+01 0.489063 1.126108 Vib (Bot) 3 0.199471D+01 0.299879 0.690496 Vib (Bot) 4 0.105082D+01 0.021530 0.049574 Vib (Bot) 5 0.716374D+00 -0.144860 -0.333552 Vib (Bot) 6 0.534549D+00 -0.272013 -0.626332 Vib (Bot) 7 0.520554D+00 -0.283534 -0.652861 Vib (Bot) 8 0.420876D+00 -0.375846 -0.865418 Vib (Bot) 9 0.353146D+00 -0.452046 -1.040873 Vib (Bot) 10 0.324555D+00 -0.488712 -1.125301 Vib (Bot) 11 0.263646D+00 -0.578978 -1.333147 Vib (Bot) 12 0.251863D+00 -0.598836 -1.378872 Vib (V=0) 0.443201D+03 2.646600 6.094023 Vib (V=0) 1 0.684069D+01 0.835100 1.922888 Vib (V=0) 2 0.362391D+01 0.559177 1.287552 Vib (V=0) 3 0.255642D+01 0.407632 0.938607 Vib (V=0) 4 0.166371D+01 0.221079 0.509053 Vib (V=0) 5 0.137361D+01 0.137863 0.317441 Vib (V=0) 6 0.123194D+01 0.090591 0.208594 Vib (V=0) 7 0.122179D+01 0.086996 0.200315 Vib (V=0) 8 0.115356D+01 0.062039 0.142850 Vib (V=0) 9 0.111214D+01 0.046158 0.106284 Vib (V=0) 10 0.109610D+01 0.039850 0.091759 Vib (V=0) 11 0.106525D+01 0.027452 0.063211 Vib (V=0) 12 0.105985D+01 0.025245 0.058130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948685 Rotational 0.618605D+06 5.791414 13.335223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001427 0.000042278 -0.000052197 2 6 -0.000008685 -0.000002022 0.000133747 3 6 -0.000084883 0.000015348 0.000072320 4 6 0.000007835 -0.000014107 0.000057185 5 6 -0.000002262 -0.000049215 -0.000264985 6 6 -0.000005608 -0.000010549 0.000051095 7 6 0.000111152 0.000000420 0.000084229 8 1 0.000028839 0.000003918 0.000025830 9 1 0.000081158 -0.000001144 -0.000052446 10 6 -0.000022253 0.000175580 -0.000047190 11 8 -0.000000732 -0.000053754 0.000003102 12 1 0.000034063 -0.000001239 -0.000022987 13 8 -0.000021076 -0.000068356 0.000010807 14 1 -0.000087551 -0.000000600 -0.000050150 15 1 -0.000033027 0.000002235 0.000027591 16 1 0.000015222 0.000000832 0.000002286 17 1 0.000006600 -0.000030459 0.000015685 18 1 -0.000017364 -0.000009166 0.000006076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264985 RMS 0.000061112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181149 RMS 0.000050189 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 --- 0.00005 0.00419 0.01545 0.01650 0.01716 Eigenvalues --- 0.01836 0.02036 0.02115 0.02328 0.02493 Eigenvalues --- 0.02775 0.02814 0.05627 0.05841 0.06877 Eigenvalues --- 0.11244 0.11518 0.11953 0.12109 0.12790 Eigenvalues --- 0.14074 0.14428 0.15150 0.17930 0.19478 Eigenvalues --- 0.19573 0.19688 0.20513 0.23779 0.25862 Eigenvalues --- 0.28829 0.30838 0.32821 0.33552 0.34314 Eigenvalues --- 0.35250 0.35286 0.35532 0.36159 0.36851 Eigenvalues --- 0.39045 0.41228 0.42652 0.45347 0.45903 Eigenvalues --- 0.50438 0.51528 0.84152 Angle between quadratic step and forces= 87.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03537710 RMS(Int)= 0.00147478 Iteration 2 RMS(Cart)= 0.00152725 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84628 0.00003 0.00000 0.00012 0.00012 2.84640 R2 2.06213 -0.00001 0.00000 -0.00059 -0.00059 2.06155 R3 2.06875 -0.00003 0.00000 -0.00020 -0.00020 2.06855 R4 2.06250 -0.00001 0.00000 0.00060 0.00060 2.06310 R5 2.64289 -0.00010 0.00000 0.00070 0.00070 2.64359 R6 2.64032 -0.00011 0.00000 -0.00115 -0.00115 2.63916 R7 2.61870 -0.00015 0.00000 -0.00114 -0.00114 2.61756 R8 2.04936 -0.00004 0.00000 0.00002 0.00002 2.04939 R9 2.63971 -0.00017 0.00000 0.00044 0.00044 2.64015 R10 2.04568 -0.00010 0.00000 -0.00030 -0.00030 2.04539 R11 2.63967 -0.00018 0.00000 -0.00120 -0.00120 2.63846 R12 2.80011 -0.00006 0.00000 -0.00012 -0.00012 2.79999 R13 2.62260 -0.00016 0.00000 0.00060 0.00060 2.62319 R14 2.04406 -0.00010 0.00000 -0.00028 -0.00028 2.04378 R15 2.04932 -0.00004 0.00000 -0.00021 -0.00021 2.04910 R16 2.56817 -0.00004 0.00000 -0.00008 -0.00008 2.56809 R17 2.28445 -0.00001 0.00000 0.00004 0.00004 2.28449 R18 1.83182 -0.00002 0.00000 -0.00002 -0.00002 1.83180 A1 1.94535 0.00000 0.00000 0.00049 0.00049 1.94584 A2 1.93231 0.00000 0.00000 0.00018 0.00018 1.93250 A3 1.94484 0.00000 0.00000 -0.00070 -0.00070 1.94414 A4 1.87463 0.00001 0.00000 0.00189 0.00189 1.87652 A5 1.89038 -0.00001 0.00000 -0.00036 -0.00036 1.89002 A6 1.87328 0.00001 0.00000 -0.00149 -0.00149 1.87179 A7 2.10885 0.00000 0.00000 -0.00188 -0.00188 2.10696 A8 2.11028 0.00000 0.00000 0.00187 0.00187 2.11215 A9 2.06390 -0.00001 0.00000 0.00002 0.00002 2.06392 A10 2.11249 0.00000 0.00000 -0.00001 -0.00001 2.11248 A11 2.08503 0.00001 0.00000 0.00007 0.00007 2.08510 A12 2.08566 -0.00001 0.00000 -0.00006 -0.00006 2.08560 A13 2.09875 -0.00005 0.00000 -0.00023 -0.00023 2.09852 A14 2.11137 0.00002 0.00000 0.00028 0.00028 2.11165 A15 2.07306 0.00002 0.00000 -0.00005 -0.00005 2.07301 A16 2.08110 0.00009 0.00000 0.00044 0.00044 2.08154 A17 2.06583 -0.00005 0.00000 -0.00027 -0.00027 2.06556 A18 2.13625 -0.00004 0.00000 -0.00016 -0.00016 2.13609 A19 2.09577 -0.00005 0.00000 -0.00032 -0.00032 2.09545 A20 2.08958 0.00003 0.00000 0.00031 0.00031 2.08989 A21 2.09783 0.00002 0.00000 0.00000 0.00000 2.09783 A22 2.11436 0.00001 0.00000 0.00010 0.00010 2.11445 A23 2.08467 0.00000 0.00000 -0.00003 -0.00003 2.08464 A24 2.08416 -0.00002 0.00000 -0.00007 -0.00007 2.08409 A25 1.97670 0.00003 0.00000 0.00026 0.00026 1.97695 A26 2.18343 0.00001 0.00000 -0.00005 -0.00005 2.18337 A27 2.12306 -0.00004 0.00000 -0.00020 -0.00020 2.12286 A28 1.85273 -0.00007 0.00000 -0.00045 -0.00045 1.85228 D1 2.66987 0.00000 0.00000 0.09987 0.09987 2.76973 D2 -0.49142 0.00000 0.00000 0.10049 0.10049 -0.39094 D3 -1.52775 0.00001 0.00000 0.10269 0.10269 -1.42506 D4 1.59414 0.00001 0.00000 0.10331 0.10331 1.69745 D5 0.55578 0.00001 0.00000 0.10047 0.10047 0.65625 D6 -2.60551 0.00001 0.00000 0.10109 0.10109 -2.50442 D7 3.11687 0.00000 0.00000 0.00084 0.00084 3.11771 D8 -0.02714 0.00000 0.00000 0.00097 0.00097 -0.02618 D9 -0.00554 0.00000 0.00000 0.00021 0.00021 -0.00533 D10 3.13363 0.00000 0.00000 0.00034 0.00035 3.13398 D11 -3.11696 0.00000 0.00000 -0.00076 -0.00076 -3.11771 D12 0.02716 0.00000 0.00000 -0.00073 -0.00073 0.02643 D13 0.00543 0.00000 0.00000 -0.00017 -0.00017 0.00526 D14 -3.13364 0.00000 0.00000 -0.00015 -0.00015 -3.13378 D15 0.00211 0.00000 0.00000 -0.00014 -0.00014 0.00197 D16 3.14013 0.00000 0.00000 0.00012 0.00012 3.14024 D17 -3.13706 0.00000 0.00000 -0.00028 -0.00028 -3.13734 D18 0.00096 0.00000 0.00000 -0.00002 -0.00002 0.00094 D19 0.00155 0.00000 0.00000 0.00003 0.00003 0.00158 D20 3.13971 0.00000 0.00000 0.00011 0.00011 3.13982 D21 -3.13655 0.00000 0.00000 -0.00022 -0.00022 -3.13677 D22 0.00161 0.00000 0.00000 -0.00014 -0.00014 0.00147 D23 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00165 D24 3.13642 0.00000 0.00000 0.00008 0.00008 3.13649 D25 -3.13967 0.00000 0.00000 -0.00008 -0.00008 -3.13975 D26 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D27 -3.14076 0.00004 0.00000 0.00028 0.00028 -3.14049 D28 0.00265 -0.00004 0.00000 -0.00100 -0.00100 0.00164 D29 -0.00272 0.00004 0.00000 0.00036 0.00036 -0.00236 D30 3.14069 -0.00004 0.00000 -0.00092 -0.00092 3.13977 D31 -0.00190 0.00000 0.00000 0.00007 0.00007 -0.00183 D32 3.13717 0.00000 0.00000 0.00004 0.00004 3.13721 D33 -3.13995 0.00000 0.00000 -0.00001 -0.00001 -3.13996 D34 -0.00088 0.00000 0.00000 -0.00003 -0.00003 -0.00091 D35 -3.14036 -0.00004 0.00000 -0.00063 -0.00063 -3.14100 D36 -0.00052 0.00004 0.00000 0.00060 0.00060 0.00008 Item Value Threshold Converged? 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Job cpu time: 0 days 1 hours 34 minutes 42.0 seconds. File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:29:49 2017.