Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/263309/Gau-10822.inp" -scrdir="/scratch/webmo-13362/263309/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10823. 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 28-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ---------- o-Vanillin ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 O 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 O 4 B14 3 A13 8 D12 0 H 15 B15 4 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42257 B2 1.36593 B3 1.40769 B4 1.40259 B5 1.40429 B6 1.38075 B7 1.38509 B8 1.08556 B9 1.08451 B10 1.08524 B11 1.47605 B12 1.20903 B13 1.1129 B14 1.35795 B15 0.96634 B16 1.09055 B17 1.09663 B18 1.09369 A1 114.18942 A2 120.34399 A3 119.30023 A4 119.79717 A5 120.70592 A6 119.82945 A7 117.46414 A8 120.62411 A9 121.8654 A10 118.02206 A11 124.23876 A12 117.08903 A13 115.79226 A14 110.76566 A15 106.26494 A16 110.45601 A17 111.23574 D1 -72.48149 D2 -178.33376 D3 1.29209 D4 -0.54014 D5 -1.04529 D6 -179.21354 D7 179.87035 D8 179.4367 D9 178.97738 D10 179.66674 D11 0.49468 D12 178.87671 D13 -172.51823 D14 -178.14342 D15 -59.47349 D16 62.59398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 estimate D2E/DX2 ! ! R2 R(1,17) 1.0905 estimate D2E/DX2 ! ! R3 R(1,18) 1.0966 estimate D2E/DX2 ! ! R4 R(1,19) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.3659 estimate D2E/DX2 ! ! R6 R(3,4) 1.4077 estimate D2E/DX2 ! ! R7 R(3,8) 1.3851 estimate D2E/DX2 ! ! R8 R(4,5) 1.4026 estimate D2E/DX2 ! ! R9 R(4,15) 1.3579 estimate D2E/DX2 ! ! R10 R(5,6) 1.4043 estimate D2E/DX2 ! ! R11 R(5,12) 1.476 estimate D2E/DX2 ! ! R12 R(6,7) 1.3808 estimate D2E/DX2 ! ! R13 R(6,11) 1.0852 estimate D2E/DX2 ! ! R14 R(7,8) 1.3992 estimate D2E/DX2 ! ! R15 R(7,10) 1.0845 estimate D2E/DX2 ! ! R16 R(8,9) 1.0856 estimate D2E/DX2 ! ! R17 R(12,13) 1.209 estimate D2E/DX2 ! ! R18 R(12,14) 1.1129 estimate D2E/DX2 ! ! R19 R(15,16) 0.9663 estimate D2E/DX2 ! ! A1 A(2,1,17) 106.2649 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.456 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.2357 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4895 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.6297 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.6987 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.1894 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.344 estimate D2E/DX2 ! ! A9 A(2,3,8) 119.7712 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.8295 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.3002 estimate D2E/DX2 ! ! A12 A(3,4,15) 115.7923 estimate D2E/DX2 ! ! A13 A(5,4,15) 124.9075 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.7972 estimate D2E/DX2 ! ! A15 A(4,5,12) 122.1789 estimate D2E/DX2 ! ! A16 A(6,5,12) 118.0221 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.7059 estimate D2E/DX2 ! ! A18 A(5,6,11) 117.4286 estimate D2E/DX2 ! ! A19 A(7,6,11) 121.8654 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.3297 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.6241 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0453 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.0237 estimate D2E/DX2 ! ! A24 A(3,8,9) 117.4641 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.5078 estimate D2E/DX2 ! ! A26 A(5,12,13) 124.2388 estimate D2E/DX2 ! ! A27 A(5,12,14) 117.089 estimate D2E/DX2 ! ! A28 A(13,12,14) 118.6672 estimate D2E/DX2 ! ! A29 A(4,15,16) 110.7657 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -178.1434 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -59.4735 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 62.594 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -72.4815 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 110.2285 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -178.3338 estimate D2E/DX2 ! ! D7 D(2,3,4,15) 1.5882 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -1.0453 estimate D2E/DX2 ! ! D9 D(8,3,4,15) 178.8767 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 177.3435 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -1.9094 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0393 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.2135 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 1.2921 estimate D2E/DX2 ! ! D15 D(3,4,5,12) -178.2047 estimate D2E/DX2 ! ! D16 D(15,4,5,6) -178.6223 estimate D2E/DX2 ! ! D17 D(15,4,5,12) 1.8809 estimate D2E/DX2 ! ! D18 D(3,4,15,16) -172.5182 estimate D2E/DX2 ! ! D19 D(5,4,15,16) 7.3988 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -0.5401 estimate D2E/DX2 ! ! D21 D(4,5,6,11) 179.5514 estimate D2E/DX2 ! ! D22 D(12,5,6,7) 178.9774 estimate D2E/DX2 ! ! D23 D(12,5,6,11) -0.9311 estimate D2E/DX2 ! ! D24 D(4,5,12,13) -0.8279 estimate D2E/DX2 ! ! D25 D(4,5,12,14) 180.0 estimate D2E/DX2 ! ! D26 D(6,5,12,13) 179.6667 estimate D2E/DX2 ! ! D27 D(6,5,12,14) 0.4947 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -0.4676 estimate D2E/DX2 ! ! D29 D(5,6,7,10) 179.8703 estimate D2E/DX2 ! ! D30 D(11,6,7,8) 179.4367 estimate D2E/DX2 ! ! D31 D(11,6,7,10) -0.2253 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.7221 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 179.9445 estimate D2E/DX2 ! ! D34 D(10,7,8,3) -179.6139 estimate D2E/DX2 ! ! D35 D(10,7,8,9) -0.3914 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.422566 3 6 0 1.245992 0.000000 1.982260 4 6 0 2.044543 -1.158502 1.940081 5 6 0 3.306340 -1.145092 2.552401 6 6 0 3.745368 0.009204 3.220889 7 6 0 2.952225 1.138206 3.273413 8 6 0 1.703017 1.128124 2.643274 9 1 0 1.050575 1.995520 2.663098 10 1 0 3.291719 2.028229 3.791829 11 1 0 4.724684 -0.025188 3.687265 12 6 0 4.211508 -2.310364 2.513284 13 8 0 3.946162 -3.360095 1.975325 14 1 0 5.193106 -2.207078 3.027437 15 8 0 1.506968 -2.223369 1.291164 16 1 0 2.058842 -3.008378 1.405211 17 1 0 -1.046352 0.033917 -0.305440 18 1 0 0.521892 0.885059 -0.383258 19 1 0 0.469235 -0.905013 -0.396141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422566 0.000000 3 C 2.341336 1.365926 0.000000 4 C 3.047326 2.406264 1.407689 0.000000 5 C 4.331036 3.676907 2.425145 1.402586 0.000000 6 C 4.939837 4.154736 2.789474 2.428336 1.404287 7 C 4.552623 3.665621 2.423596 2.806515 2.420476 8 C 3.340633 2.379718 1.385090 2.416564 2.783238 9 H 3.489685 2.573855 2.117505 3.385053 3.868356 10 H 5.415449 4.534593 3.401948 3.890973 3.406811 11 H 5.993263 5.239479 3.874141 3.394144 2.133964 12 C 5.421364 4.925876 3.796585 2.520136 1.476048 13 O 5.546561 5.212291 4.310592 2.909366 2.376684 14 H 6.403509 5.866443 4.641476 3.492178 2.216610 15 O 2.980173 2.689162 2.342882 1.357948 2.447680 16 H 3.906890 3.645473 3.169235 1.925703 2.518755 17 H 1.090549 2.020398 3.238760 4.002232 5.338843 18 H 1.096625 2.077667 2.627418 3.448552 4.526893 19 H 1.093690 2.084928 2.660675 2.829096 4.098866 6 7 8 9 10 6 C 0.000000 7 C 1.380753 0.000000 8 C 2.399337 1.399177 0.000000 9 H 3.393890 2.173417 1.085564 0.000000 10 H 2.146679 1.084506 2.157160 2.509547 0.000000 11 H 1.085241 2.160178 3.398605 4.316393 2.506160 12 C 2.469491 3.749163 4.258242 5.343649 4.615633 13 O 3.597767 4.786194 5.061814 6.126995 5.723811 14 H 2.654294 4.033978 4.842713 5.912287 4.705039 15 O 3.703871 4.161522 3.619274 4.459768 5.245450 16 H 3.904723 4.634918 4.332443 5.257174 5.708182 17 H 5.949470 5.478710 4.177468 4.130038 6.291562 18 H 4.914041 4.397936 3.257918 3.285257 5.139078 19 H 4.965053 4.879099 3.859262 4.255584 5.840327 11 12 13 14 15 11 H 0.000000 12 C 2.619849 0.000000 13 O 3.828635 1.209026 0.000000 14 H 2.327109 1.112904 1.997814 0.000000 15 O 4.574604 2.969122 2.776669 4.074620 0.000000 16 H 4.605856 2.519727 2.002676 3.619021 0.966339 17 H 7.017838 6.409833 6.453403 7.420308 3.763500 18 H 5.921247 5.675734 5.942211 6.558536 3.665569 19 H 5.962981 4.944126 4.872402 5.977560 2.379486 16 17 18 19 16 H 0.000000 17 H 4.671629 0.000000 18 H 4.551889 1.786026 0.000000 19 H 3.193097 1.785167 1.790893 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752073 -1.169062 0.633099 2 8 0 2.304894 -0.388623 -0.469008 3 6 0 1.143847 0.292763 -0.237838 4 6 0 -0.082987 -0.394375 -0.172193 5 6 0 -1.266025 0.331093 0.031189 6 6 0 -1.216735 1.730353 0.139189 7 6 0 -0.012929 2.401773 0.058405 8 6 0 1.167505 1.672908 -0.123325 9 1 0 2.132887 2.164546 -0.192472 10 1 0 0.023364 3.482604 0.139896 11 1 0 -2.155679 2.253593 0.288704 12 6 0 -2.581673 -0.327615 0.149049 13 8 0 -2.754366 -1.521501 0.068069 14 1 0 -3.465096 0.329942 0.309482 15 8 0 -0.013524 -1.742728 -0.317590 16 1 0 -0.898186 -2.126854 -0.377860 17 1 0 3.693177 -1.624520 0.322974 18 1 0 2.924989 -0.531978 1.508776 19 1 0 2.030067 -1.951542 0.883278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7025501 0.9894907 0.6503078 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.6858012578 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.54D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.093862957 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0083 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67247 -19.65688 -19.65622 -10.65316 -10.63211 Alpha occ. eigenvalues -- -10.61010 -10.58877 -10.57059 -10.56937 -10.56584 Alpha occ. eigenvalues -- -10.56005 -1.19971 -1.18388 -1.16762 -0.97047 Alpha occ. eigenvalues -- -0.87417 -0.85073 -0.78424 -0.75216 -0.69349 Alpha occ. eigenvalues -- -0.68914 -0.61430 -0.60358 -0.57032 -0.54770 Alpha occ. eigenvalues -- -0.54540 -0.54065 -0.52388 -0.50553 -0.49806 Alpha occ. eigenvalues -- -0.48066 -0.46339 -0.44722 -0.43956 -0.41769 Alpha occ. eigenvalues -- -0.40509 -0.35589 -0.33632 -0.31228 -0.28122 Alpha virt. eigenvalues -- -0.02722 0.03439 0.08298 0.12547 0.14637 Alpha virt. eigenvalues -- 0.16849 0.17900 0.19549 0.20620 0.21227 Alpha virt. eigenvalues -- 0.22724 0.22743 0.23848 0.26404 0.29887 Alpha virt. eigenvalues -- 0.32173 0.34771 0.36575 0.40121 0.43542 Alpha virt. eigenvalues -- 0.44497 0.52415 0.54595 0.55549 0.56982 Alpha virt. eigenvalues -- 0.58031 0.58258 0.60186 0.60913 0.62138 Alpha virt. eigenvalues -- 0.62918 0.64627 0.65281 0.67645 0.68548 Alpha virt. eigenvalues -- 0.69043 0.71208 0.73109 0.75823 0.79256 Alpha virt. eigenvalues -- 0.81638 0.84702 0.86360 0.87606 0.88518 Alpha virt. eigenvalues -- 0.90884 0.91977 0.93389 0.93904 0.95129 Alpha virt. eigenvalues -- 0.98479 0.98969 0.99933 1.00549 1.05262 Alpha virt. eigenvalues -- 1.06566 1.07347 1.09286 1.10909 1.11983 Alpha virt. eigenvalues -- 1.13842 1.14714 1.18811 1.24184 1.25585 Alpha virt. eigenvalues -- 1.27744 1.30988 1.34121 1.35103 1.37717 Alpha virt. eigenvalues -- 1.39511 1.42875 1.47107 1.49853 1.50924 Alpha virt. eigenvalues -- 1.51695 1.53113 1.57214 1.61706 1.64284 Alpha virt. eigenvalues -- 1.68240 1.75661 1.76455 1.77188 1.77769 Alpha virt. eigenvalues -- 1.80887 1.83293 1.86856 1.88545 1.93426 Alpha virt. eigenvalues -- 1.95448 1.95988 1.98484 1.99280 2.01512 Alpha virt. eigenvalues -- 2.06754 2.07060 2.12562 2.13286 2.15673 Alpha virt. eigenvalues -- 2.18224 2.22429 2.26286 2.27719 2.28564 Alpha virt. eigenvalues -- 2.32339 2.32819 2.35291 2.37469 2.43696 Alpha virt. eigenvalues -- 2.44344 2.47737 2.52866 2.57041 2.60139 Alpha virt. eigenvalues -- 2.62090 2.62518 2.69896 2.72251 2.74549 Alpha virt. eigenvalues -- 2.77318 2.82589 2.83313 2.89629 2.92747 Alpha virt. eigenvalues -- 2.99430 3.05063 3.11524 3.27198 3.44312 Alpha virt. eigenvalues -- 3.92420 3.95940 4.10384 4.12041 4.20812 Alpha virt. eigenvalues -- 4.24602 4.28924 4.34217 4.44623 4.58187 Alpha virt. eigenvalues -- 4.99640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925858 0.232773 -0.042012 -0.005770 -0.000162 0.000028 2 O 0.232773 8.287622 0.240003 -0.059990 0.005422 0.000191 3 C -0.042012 0.240003 4.675253 0.423236 -0.053286 -0.036556 4 C -0.005770 -0.059990 0.423236 4.801607 0.413582 -0.032021 5 C -0.000162 0.005422 -0.053286 0.413582 5.252792 0.486730 6 C 0.000028 0.000191 -0.036556 -0.032021 0.486730 4.966230 7 C -0.000138 0.004033 -0.021182 -0.036588 -0.027766 0.546170 8 C -0.002866 -0.062963 0.590740 -0.072117 -0.031902 -0.045338 9 H 0.000157 -0.000451 -0.031034 0.007010 0.000056 0.004470 10 H 0.000001 -0.000055 0.002776 0.000481 0.003163 -0.034769 11 H 0.000000 0.000002 0.000534 0.003163 -0.046355 0.366959 12 C 0.000005 -0.000042 0.004670 -0.029517 0.279873 -0.033409 13 O 0.000000 0.000000 0.000554 0.000842 -0.074651 0.003237 14 H 0.000000 0.000000 0.000043 0.003317 -0.114912 0.005394 15 O -0.005599 -0.000765 -0.074653 0.324677 -0.073603 0.003420 16 H 0.000112 -0.000096 0.006452 -0.015743 -0.017495 0.000216 17 H 0.388674 -0.032138 0.004170 -0.000021 0.000009 0.000000 18 H 0.370301 -0.041078 0.001261 -0.000438 0.000098 -0.000028 19 H 0.378291 -0.037236 -0.008267 0.004946 -0.000368 -0.000006 7 8 9 10 11 12 1 C -0.000138 -0.002866 0.000157 0.000001 0.000000 0.000005 2 O 0.004033 -0.062963 -0.000451 -0.000055 0.000002 -0.000042 3 C -0.021182 0.590740 -0.031034 0.002776 0.000534 0.004670 4 C -0.036588 -0.072117 0.007010 0.000481 0.003163 -0.029517 5 C -0.027766 -0.031902 0.000056 0.003163 -0.046355 0.279873 6 C 0.546170 -0.045338 0.004470 -0.034769 0.366959 -0.033409 7 C 4.912005 0.499097 -0.037413 0.368166 -0.032703 0.004505 8 C 0.499097 4.977848 0.355283 -0.032422 0.003773 0.000244 9 H -0.037413 0.355283 0.524410 -0.004425 -0.000138 0.000002 10 H 0.368166 -0.032422 -0.004425 0.527987 -0.003760 -0.000103 11 H -0.032703 0.003773 -0.000138 -0.003760 0.534320 -0.004147 12 C 0.004505 0.000244 0.000002 -0.000103 -0.004147 4.655077 13 O -0.000080 -0.000012 0.000000 0.000000 0.000153 0.514764 14 H 0.000345 -0.000037 0.000000 0.000006 0.006553 0.388358 15 O 0.000014 0.003411 -0.000057 0.000002 -0.000043 -0.005277 16 H 0.000014 -0.000176 0.000003 0.000000 0.000000 -0.000310 17 H 0.000004 -0.000118 -0.000061 0.000000 0.000000 0.000000 18 H -0.000246 0.003594 0.000073 0.000003 0.000000 0.000000 19 H 0.000050 -0.000186 0.000071 0.000000 0.000000 0.000011 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.005599 0.000112 0.388674 0.370301 2 O 0.000000 0.000000 -0.000765 -0.000096 -0.032138 -0.041078 3 C 0.000554 0.000043 -0.074653 0.006452 0.004170 0.001261 4 C 0.000842 0.003317 0.324677 -0.015743 -0.000021 -0.000438 5 C -0.074651 -0.114912 -0.073603 -0.017495 0.000009 0.000098 6 C 0.003237 0.005394 0.003420 0.000216 0.000000 -0.000028 7 C -0.000080 0.000345 0.000014 0.000014 0.000004 -0.000246 8 C -0.000012 -0.000037 0.003411 -0.000176 -0.000118 0.003594 9 H 0.000000 0.000000 -0.000057 0.000003 -0.000061 0.000073 10 H 0.000000 0.000006 0.000002 0.000000 0.000000 0.000003 11 H 0.000153 0.006553 -0.000043 0.000000 0.000000 0.000000 12 C 0.514764 0.388358 -0.005277 -0.000310 0.000000 0.000000 13 O 8.034652 -0.052176 -0.015694 0.042865 0.000000 0.000000 14 H -0.052176 0.616720 -0.000171 0.000887 0.000000 0.000000 15 O -0.015694 -0.000171 8.273452 0.234606 0.000107 0.000141 16 H 0.042865 0.000887 0.234606 0.284416 -0.000003 -0.000004 17 H 0.000000 0.000000 0.000107 -0.000003 0.517260 -0.030092 18 H 0.000000 0.000000 0.000141 -0.000004 -0.030092 0.587530 19 H 0.000000 0.000000 0.005994 0.000072 -0.027854 -0.041968 19 1 C 0.378291 2 O -0.037236 3 C -0.008267 4 C 0.004946 5 C -0.000368 6 C -0.000006 7 C 0.000050 8 C -0.000186 9 H 0.000071 10 H 0.000000 11 H 0.000000 12 C 0.000011 13 O 0.000000 14 H 0.000000 15 O 0.005994 16 H 0.000072 17 H -0.027854 18 H -0.041968 19 H 0.540261 Mulliken charges: 1 1 C -0.239653 2 O -0.535231 3 C 0.317298 4 C 0.269344 5 C -0.001227 6 C -0.200916 7 C -0.178286 8 C -0.185853 9 H 0.182045 10 H 0.172948 11 H 0.171691 12 C 0.225296 13 O -0.454455 14 H 0.145672 15 O -0.669961 16 H 0.464185 17 H 0.180063 18 H 0.150851 19 H 0.186190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277450 2 O -0.535231 3 C 0.317298 4 C 0.269344 5 C -0.001227 6 C -0.029225 7 C -0.005338 8 C -0.003808 12 C 0.370968 13 O -0.454455 15 O -0.205776 Electronic spatial extent (au): = 1703.7543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0309 Y= 2.1136 Z= 1.2890 Tot= 2.4759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5925 YY= -59.5824 ZZ= -64.9660 XY= -5.2082 XZ= 3.2550 YZ= -0.3289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1211 YY= 2.1312 ZZ= -3.2524 XY= -5.2082 XZ= 3.2550 YZ= -0.3289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8188 YYY= -3.1163 ZZZ= -1.8261 XYY= 9.8369 XXY= 10.1918 XXZ= 9.0424 XZZ= -1.3173 YZZ= -9.8185 YYZ= 0.0896 XYZ= -5.7922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1253.9009 YYYY= -716.4375 ZZZZ= -103.9043 XXXY= -75.6572 XXXZ= 12.7375 YYYX= 5.3874 YYYZ= 8.8014 ZZZX= -0.8821 ZZZY= 1.7960 XXYY= -343.0781 XXZZ= -233.3136 YYZZ= -155.5398 XXYZ= -1.2360 YYXZ= 2.4043 ZZXY= 6.3411 N-N= 5.966858012578D+02 E-N=-2.442024896826D+03 KE= 5.307116000553D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000116944 -0.000516867 -0.000796954 2 8 0.001315916 0.000438683 0.000820731 3 6 -0.000381519 0.000672992 0.000375560 4 6 -0.007355238 -0.011813288 -0.007486527 5 6 0.008053296 -0.000604864 0.002720001 6 6 -0.001637197 -0.002213448 -0.002113997 7 6 0.000867121 0.002193824 0.001417423 8 6 0.000596027 -0.000383201 -0.000018660 9 1 0.000174015 0.000147196 0.000208807 10 1 -0.000121232 0.000051039 -0.000005448 11 1 0.000966305 0.002248963 0.001259107 12 6 -0.001879327 0.009394227 0.005963226 13 8 -0.006792766 -0.013514278 -0.007784741 14 1 -0.003556993 0.004711821 -0.001067671 15 8 -0.001791294 0.012237957 0.004351038 16 1 0.011611296 -0.003241201 0.001631764 17 1 -0.000122330 0.000073112 0.000148803 18 1 -0.000033742 0.000243373 0.000040525 19 1 -0.000029282 -0.000126040 0.000337012 ------------------------------------------------------------------- Cartesian Forces: Max 0.013514278 RMS 0.004447034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016701761 RMS 0.004242268 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01083 0.01084 0.01393 0.01753 0.02033 Eigenvalues --- 0.02061 0.02124 0.02134 0.02143 0.02173 Eigenvalues --- 0.02199 0.02219 0.02248 0.02260 0.10138 Eigenvalues --- 0.10646 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22085 0.23459 0.24906 0.24971 0.24999 Eigenvalues --- 0.25000 0.25000 0.32294 0.34058 0.34390 Eigenvalues --- 0.34749 0.35026 0.35330 0.35368 0.35455 Eigenvalues --- 0.41660 0.41846 0.42076 0.44813 0.45516 Eigenvalues --- 0.47194 0.48324 0.51767 0.53364 0.54132 Eigenvalues --- 1.00415 RFO step: Lambda=-6.00904351D-03 EMin= 1.08278686D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06939402 RMS(Int)= 0.00316643 Iteration 2 RMS(Cart)= 0.00362767 RMS(Int)= 0.00019697 Iteration 3 RMS(Cart)= 0.00001646 RMS(Int)= 0.00019669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68826 0.00027 0.00000 0.00062 0.00062 2.68888 R2 2.06084 0.00008 0.00000 0.00021 0.00021 2.06105 R3 2.07232 0.00018 0.00000 0.00052 0.00052 2.07284 R4 2.06677 -0.00004 0.00000 -0.00012 -0.00012 2.06665 R5 2.58123 -0.00138 0.00000 -0.00263 -0.00263 2.57860 R6 2.66015 0.00014 0.00000 0.00005 0.00004 2.66019 R7 2.61744 0.00179 0.00000 0.00379 0.00378 2.62122 R8 2.65050 -0.00462 0.00000 -0.01048 -0.01047 2.64003 R9 2.56615 -0.01379 0.00000 -0.02556 -0.02556 2.54059 R10 2.65372 0.00052 0.00000 0.00102 0.00104 2.65475 R11 2.78933 -0.00788 0.00000 -0.02212 -0.02212 2.76721 R12 2.60925 0.00091 0.00000 0.00208 0.00209 2.61134 R13 2.05081 0.00134 0.00000 0.00374 0.00374 2.05455 R14 2.64406 0.00111 0.00000 0.00278 0.00277 2.64683 R15 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R16 2.05142 0.00001 0.00000 0.00004 0.00004 2.05145 R17 2.28473 0.01670 0.00000 0.01653 0.01653 2.30126 R18 2.10308 -0.00320 0.00000 -0.00974 -0.00974 2.09334 R19 1.82612 0.00945 0.00000 0.01726 0.01726 1.84338 A1 1.85467 -0.00022 0.00000 -0.00148 -0.00148 1.85319 A2 1.92782 -0.00002 0.00000 -0.00007 -0.00007 1.92775 A3 1.94143 -0.00041 0.00000 -0.00238 -0.00238 1.93905 A4 1.91095 0.00005 0.00000 0.00012 0.00012 1.91107 A5 1.91340 0.00024 0.00000 0.00133 0.00133 1.91473 A6 1.91460 0.00035 0.00000 0.00239 0.00239 1.91700 A7 1.99298 0.00023 0.00000 0.00089 0.00089 1.99387 A8 2.10040 0.00070 0.00000 0.00298 0.00296 2.10336 A9 2.09040 0.00058 0.00000 0.00251 0.00251 2.09291 A10 2.09142 -0.00127 0.00000 -0.00500 -0.00504 2.08638 A11 2.08218 0.00007 0.00000 -0.00084 -0.00091 2.08127 A12 2.02096 0.01177 0.00000 0.04654 0.04646 2.06742 A13 2.18005 -0.01184 0.00000 -0.04567 -0.04573 2.13432 A14 2.09085 0.00276 0.00000 0.00999 0.00991 2.10077 A15 2.13242 -0.01323 0.00000 -0.05122 -0.05131 2.08111 A16 2.05987 0.01048 0.00000 0.04142 0.04130 2.10117 A17 2.10672 -0.00144 0.00000 -0.00591 -0.00592 2.10079 A18 2.04952 0.00316 0.00000 0.01770 0.01767 2.06719 A19 2.12695 -0.00173 0.00000 -0.01177 -0.01181 2.11514 A20 2.08270 -0.00107 0.00000 -0.00322 -0.00323 2.07947 A21 2.10529 0.00065 0.00000 0.00232 0.00231 2.10760 A22 2.09519 0.00042 0.00000 0.00094 0.00093 2.09611 A23 2.11226 0.00096 0.00000 0.00543 0.00541 2.11767 A24 2.05014 -0.00016 0.00000 -0.00074 -0.00074 2.04940 A25 2.12071 -0.00080 0.00000 -0.00465 -0.00464 2.11607 A26 2.16838 -0.00148 0.00000 -0.00651 -0.00657 2.16180 A27 2.04359 -0.00446 0.00000 -0.02796 -0.02803 2.01556 A28 2.07113 0.00595 0.00000 0.03473 0.03466 2.10580 A29 1.93323 -0.01207 0.00000 -0.07268 -0.07268 1.86054 D1 -3.10919 0.00002 0.00000 0.00055 0.00055 -3.10864 D2 -1.03801 -0.00007 0.00000 -0.00021 -0.00021 -1.03822 D3 1.09247 0.00008 0.00000 0.00116 0.00116 1.09363 D4 -1.26504 0.00063 0.00000 0.02346 0.02356 -1.24148 D5 1.92385 0.00034 0.00000 0.01162 0.01152 1.93537 D6 -3.11251 0.00015 0.00000 0.00599 0.00585 -3.10667 D7 0.02772 0.00067 0.00000 0.02615 0.02669 0.05441 D8 -0.01824 0.00049 0.00000 0.01805 0.01804 -0.00020 D9 3.12199 0.00101 0.00000 0.03820 0.03888 -3.12231 D10 3.09523 0.00031 0.00000 0.01017 0.01036 3.10558 D11 -0.03333 0.00020 0.00000 0.00692 0.00703 -0.02630 D12 0.00069 -0.00003 0.00000 -0.00183 -0.00178 -0.00109 D13 -3.12787 -0.00014 0.00000 -0.00508 -0.00511 -3.13298 D14 0.02255 -0.00067 0.00000 -0.02433 -0.02447 -0.00192 D15 -3.11026 -0.00135 0.00000 -0.05116 -0.05073 3.12220 D16 -3.11755 -0.00126 0.00000 -0.04655 -0.04623 3.11941 D17 0.03283 -0.00194 0.00000 -0.07337 -0.07248 -0.03965 D18 -3.01101 -0.00356 0.00000 -0.12593 -0.12596 -3.13697 D19 0.12913 -0.00300 0.00000 -0.10445 -0.10441 0.02472 D20 -0.00943 0.00044 0.00000 0.01482 0.01483 0.00541 D21 3.13376 0.00009 0.00000 0.00237 0.00210 3.13587 D22 3.12374 0.00098 0.00000 0.04008 0.04093 -3.11851 D23 -0.01625 0.00063 0.00000 0.02763 0.02820 0.01195 D24 -0.01445 -0.00029 0.00000 -0.02308 -0.02314 -0.03759 D25 3.14159 -0.00065 0.00000 -0.04454 -0.04460 3.09699 D26 3.13578 -0.00093 0.00000 -0.04931 -0.04925 3.08653 D27 0.00863 -0.00129 0.00000 -0.07077 -0.07071 -0.06208 D28 -0.00816 0.00001 0.00000 0.00142 0.00155 -0.00661 D29 3.13933 -0.00019 0.00000 -0.00628 -0.00627 3.13306 D30 3.13176 0.00038 0.00000 0.01446 0.01466 -3.13676 D31 -0.00393 0.00018 0.00000 0.00676 0.00685 0.00291 D32 0.01260 -0.00023 0.00000 -0.00800 -0.00809 0.00451 D33 3.14062 -0.00012 0.00000 -0.00458 -0.00460 3.13602 D34 -3.13485 -0.00003 0.00000 -0.00034 -0.00032 -3.13518 D35 -0.00683 0.00008 0.00000 0.00308 0.00317 -0.00367 Item Value Threshold Converged? Maximum Force 0.016702 0.000450 NO RMS Force 0.004242 0.000300 NO Maximum Displacement 0.412797 0.001800 NO RMS Displacement 0.070037 0.001200 NO Predicted change in Energy=-3.221866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006199 -0.016257 0.009880 2 8 0 -0.003025 0.000133 1.432678 3 6 0 1.242438 0.001236 1.990153 4 6 0 2.050141 -1.150496 1.937450 5 6 0 3.303962 -1.133677 2.553389 6 6 0 3.754355 0.020424 3.215778 7 6 0 2.959448 1.149421 3.270771 8 6 0 1.703508 1.130237 2.651057 9 1 0 1.049273 1.996125 2.677603 10 1 0 3.297554 2.041148 3.787160 11 1 0 4.732918 -0.002766 3.688982 12 6 0 4.133727 -2.339766 2.519562 13 8 0 3.783614 -3.390257 2.012741 14 1 0 5.132944 -2.244127 2.988101 15 8 0 1.591287 -2.224767 1.271968 16 1 0 2.277285 -2.914032 1.348588 17 1 0 -1.053612 0.019251 -0.292130 18 1 0 0.518573 0.862429 -0.384723 19 1 0 0.457635 -0.929077 -0.374353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422895 0.000000 3 C 2.341128 1.364536 0.000000 4 C 3.038183 2.407121 1.407711 0.000000 5 C 4.321484 3.671196 2.419740 1.397043 0.000000 6 C 4.941750 4.159058 2.795041 2.430951 1.404836 7 C 4.559306 3.670926 2.430316 2.809663 2.417822 8 C 3.348635 2.381982 1.387091 2.414774 2.774220 9 H 3.504346 2.577043 2.118839 3.383901 3.859366 10 H 5.423610 4.539070 3.407929 3.894106 3.406134 11 H 5.999601 5.245958 3.881944 3.403299 2.147196 12 C 5.369933 4.875363 3.757675 2.468714 1.464345 13 O 5.455090 5.115648 4.237961 2.833218 2.369498 14 H 6.343816 5.816719 4.601478 3.435632 2.183404 15 O 3.003722 2.741868 2.364863 1.344422 2.401202 16 H 3.924734 3.701248 3.159320 1.873075 2.382284 17 H 1.090663 2.019668 3.237435 3.996576 5.330541 18 H 1.096899 2.078116 2.627864 3.433665 4.513904 19 H 1.093626 2.083506 2.659377 2.815943 4.088411 6 7 8 9 10 6 C 0.000000 7 C 1.381859 0.000000 8 C 2.399285 1.400642 0.000000 9 H 3.392712 2.171986 1.085583 0.000000 10 H 2.149063 1.084505 2.159045 2.507571 0.000000 11 H 1.087220 2.155837 3.396809 4.311345 2.499499 12 C 2.489807 3.757349 4.238417 5.323418 4.636637 13 O 3.616753 4.782318 5.016887 6.077152 5.734543 14 H 2.660928 4.039822 4.822962 5.895127 4.729772 15 O 3.673982 4.153580 3.629123 4.481687 5.237898 16 H 3.778779 4.546623 4.287395 5.232966 5.616173 17 H 5.951636 5.484177 4.183103 4.141191 6.297724 18 H 4.913539 4.404869 3.269824 3.308284 5.149439 19 H 4.965779 4.885299 3.866016 4.268638 5.848553 11 12 13 14 15 11 H 0.000000 12 C 2.681072 0.000000 13 O 3.896930 1.217776 0.000000 14 H 2.382217 1.107750 2.021295 0.000000 15 O 4.544128 2.834381 2.591025 3.935584 0.000000 16 H 4.470241 2.268775 1.713744 3.360293 0.975473 17 H 7.023793 6.354452 6.351057 7.359094 3.804933 18 H 5.924892 5.635447 5.873131 6.505310 3.664167 19 H 5.970494 4.886557 4.776794 5.907112 2.382090 16 17 18 19 16 H 0.000000 17 H 4.731910 0.000000 18 H 4.512105 1.786418 0.000000 19 H 3.196826 1.786044 1.792572 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728526 -1.211261 0.602517 2 8 0 2.286988 -0.415582 -0.491361 3 6 0 1.140122 0.282949 -0.249063 4 6 0 -0.095838 -0.383816 -0.151711 5 6 0 -1.259141 0.361640 0.055052 6 6 0 -1.195660 1.760581 0.166845 7 6 0 0.017310 2.415025 0.067137 8 6 0 1.182178 1.664998 -0.138631 9 1 0 2.152180 2.144330 -0.227107 10 1 0 0.072637 3.495343 0.144615 11 1 0 -2.120833 2.310140 0.322047 12 6 0 -2.547627 -0.329897 0.131785 13 8 0 -2.682368 -1.531626 -0.011985 14 1 0 -3.423252 0.315572 0.340978 15 8 0 -0.108615 -1.725318 -0.239339 16 1 0 -1.040462 -2.001247 -0.155236 17 1 0 3.660189 -1.678824 0.281685 18 1 0 2.917925 -0.583092 1.481561 19 1 0 1.994364 -1.983331 0.849359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6912676 1.0153036 0.6579520 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.4494928746 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.57D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001074 -0.001049 0.005085 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.095724137 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000005613 -0.000682330 -0.000687373 2 8 0.000379660 0.000584955 0.000680548 3 6 -0.000207528 0.002692347 0.000539622 4 6 -0.008636923 -0.004448123 -0.008497007 5 6 0.007789813 -0.000311178 0.004203685 6 6 -0.000072301 -0.000353739 0.000435140 7 6 0.001525279 -0.000801941 0.000825424 8 6 -0.001135194 -0.002051459 -0.000937105 9 1 -0.000035237 0.000060128 -0.000042462 10 1 0.000000483 -0.000089346 -0.000217058 11 1 0.000095093 0.000743398 0.000152225 12 6 0.001291451 0.011564125 0.003487009 13 8 0.003455282 -0.008345060 -0.002578472 14 1 -0.000825048 -0.002010879 0.000189553 15 8 -0.006480064 0.011342169 0.002206842 16 1 0.002945113 -0.008042541 0.000072990 17 1 0.000008812 0.000043077 0.000015555 18 1 -0.000056477 0.000002847 0.000077084 19 1 -0.000036604 0.000103550 0.000073800 ------------------------------------------------------------------- Cartesian Forces: Max 0.011564125 RMS 0.003639293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014662627 RMS 0.003262149 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-03 DEPred=-3.22D-03 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0730D-01 Trust test= 5.78D-01 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01082 0.01124 0.01393 0.01760 0.02055 Eigenvalues --- 0.02084 0.02126 0.02134 0.02141 0.02172 Eigenvalues --- 0.02199 0.02218 0.02259 0.02493 0.10149 Eigenvalues --- 0.10660 0.15519 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16321 0.21745 Eigenvalues --- 0.22085 0.23493 0.24799 0.24978 0.24985 Eigenvalues --- 0.25000 0.31907 0.32634 0.34058 0.34390 Eigenvalues --- 0.34614 0.34749 0.35330 0.35364 0.35457 Eigenvalues --- 0.41841 0.42073 0.43362 0.45068 0.47173 Eigenvalues --- 0.48303 0.50049 0.51566 0.51810 0.56266 Eigenvalues --- 0.96953 RFO step: Lambda=-1.02915860D-03 EMin= 1.08208119D-02 Quartic linear search produced a step of -0.28467. Iteration 1 RMS(Cart)= 0.02702925 RMS(Int)= 0.00044904 Iteration 2 RMS(Cart)= 0.00058968 RMS(Int)= 0.00005419 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68888 0.00051 -0.00018 0.00115 0.00097 2.68985 R2 2.06105 -0.00001 -0.00006 0.00007 0.00001 2.06107 R3 2.07284 -0.00004 -0.00015 0.00015 0.00001 2.07285 R4 2.06665 -0.00014 0.00003 -0.00035 -0.00032 2.06634 R5 2.57860 -0.00034 0.00075 -0.00165 -0.00091 2.57769 R6 2.66019 0.00147 -0.00001 0.00283 0.00283 2.66302 R7 2.62122 -0.00219 -0.00108 -0.00186 -0.00293 2.61829 R8 2.64003 0.01466 0.00298 0.01914 0.02213 2.66216 R9 2.54059 -0.00255 0.00728 -0.01493 -0.00765 2.53294 R10 2.65475 0.00035 -0.00029 0.00137 0.00107 2.65583 R11 2.76721 0.00122 0.00630 -0.00768 -0.00138 2.76583 R12 2.61134 -0.00179 -0.00059 -0.00207 -0.00268 2.60866 R13 2.05455 0.00014 -0.00106 0.00199 0.00093 2.05548 R14 2.64683 0.00010 -0.00079 0.00062 -0.00017 2.64666 R15 2.04942 -0.00018 0.00000 -0.00036 -0.00036 2.04906 R16 2.05145 0.00006 -0.00001 0.00014 0.00013 2.05159 R17 2.30126 0.00729 -0.00471 0.01251 0.00781 2.30907 R18 2.09334 -0.00085 0.00277 -0.00636 -0.00359 2.08976 R19 1.84338 0.00775 -0.00491 0.01798 0.01307 1.85644 A1 1.85319 -0.00001 0.00042 -0.00079 -0.00036 1.85282 A2 1.92775 -0.00013 0.00002 -0.00067 -0.00065 1.92710 A3 1.93905 0.00002 0.00068 -0.00100 -0.00032 1.93873 A4 1.91107 -0.00002 -0.00003 -0.00019 -0.00022 1.91085 A5 1.91473 0.00007 -0.00038 0.00108 0.00070 1.91543 A6 1.91700 0.00007 -0.00068 0.00150 0.00081 1.91781 A7 1.99387 0.00018 -0.00025 0.00094 0.00068 1.99455 A8 2.10336 -0.00088 -0.00084 -0.00120 -0.00206 2.10131 A9 2.09291 -0.00093 -0.00071 -0.00156 -0.00229 2.09062 A10 2.08638 0.00179 0.00143 0.00270 0.00416 2.09054 A11 2.08127 -0.00329 0.00026 -0.00752 -0.00727 2.07400 A12 2.06742 -0.00665 -0.01323 0.00185 -0.01143 2.05599 A13 2.13432 0.00996 0.01302 0.00591 0.01887 2.15319 A14 2.10077 -0.00225 -0.00282 0.00013 -0.00265 2.09812 A15 2.08111 0.01135 0.01461 0.00721 0.02183 2.10294 A16 2.10117 -0.00909 -0.01176 -0.00755 -0.01928 2.08189 A17 2.10079 0.00168 0.00169 0.00224 0.00393 2.10472 A18 2.06719 -0.00010 -0.00503 0.00932 0.00430 2.07149 A19 2.11514 -0.00157 0.00336 -0.01156 -0.00819 2.10695 A20 2.07947 0.00081 0.00092 -0.00167 -0.00076 2.07871 A21 2.10760 -0.00041 -0.00066 0.00114 0.00049 2.10809 A22 2.09611 -0.00040 -0.00026 0.00053 0.00027 2.09639 A23 2.11767 0.00127 -0.00154 0.00412 0.00259 2.12026 A24 2.04940 -0.00064 0.00021 -0.00114 -0.00093 2.04847 A25 2.11607 -0.00063 0.00132 -0.00301 -0.00169 2.11438 A26 2.16180 0.00771 0.00187 0.02175 0.02356 2.18537 A27 2.01556 -0.00205 0.00798 -0.01821 -0.01029 2.00527 A28 2.10580 -0.00566 -0.00987 -0.00372 -0.01365 2.09215 A29 1.86054 0.00611 0.02069 -0.00829 0.01240 1.87294 D1 -3.10864 0.00006 -0.00016 0.00062 0.00046 -3.10818 D2 -1.03822 -0.00004 0.00006 -0.00042 -0.00036 -1.03858 D3 1.09363 -0.00003 -0.00033 0.00034 0.00001 1.09364 D4 -1.24148 0.00030 -0.00671 0.02818 0.02147 -1.22002 D5 1.93537 0.00065 -0.00328 0.03018 0.02691 1.96228 D6 -3.10667 0.00015 -0.00166 0.00822 0.00655 -3.10012 D7 0.05441 -0.00090 -0.00760 -0.00522 -0.01283 0.04158 D8 -0.00020 -0.00025 -0.00514 0.00615 0.00097 0.00077 D9 -3.12231 -0.00131 -0.01107 -0.00729 -0.01840 -3.14072 D10 3.10558 -0.00050 -0.00295 -0.00614 -0.00910 3.09649 D11 -0.02630 -0.00032 -0.00200 -0.00330 -0.00531 -0.03161 D12 -0.00109 -0.00010 0.00051 -0.00409 -0.00356 -0.00465 D13 -3.13298 0.00009 0.00145 -0.00125 0.00023 -3.13274 D14 -0.00192 0.00048 0.00697 -0.00459 0.00242 0.00050 D15 3.12220 0.00064 0.01444 -0.01795 -0.00372 3.11848 D16 3.11941 0.00137 0.01316 0.00934 0.02256 -3.14121 D17 -0.03965 0.00154 0.02063 -0.00403 0.01643 -0.02322 D18 -3.13697 0.00177 0.03586 -0.04412 -0.00819 3.13802 D19 0.02472 0.00085 0.02972 -0.05783 -0.02818 -0.00346 D20 0.00541 -0.00034 -0.00422 0.00088 -0.00331 0.00209 D21 3.13587 0.00003 -0.00060 0.00148 0.00100 3.13686 D22 -3.11851 -0.00072 -0.01165 0.01425 0.00234 -3.11618 D23 0.01195 -0.00035 -0.00803 0.01486 0.00665 0.01860 D24 -0.03759 0.00098 0.00659 0.03210 0.03871 0.00112 D25 3.09699 0.00090 0.01270 0.00247 0.01520 3.11219 D26 3.08653 0.00122 0.01402 0.01881 0.03280 3.11933 D27 -0.06208 0.00114 0.02013 -0.01082 0.00929 -0.05279 D28 -0.00661 -0.00002 -0.00044 0.00128 0.00077 -0.00584 D29 3.13306 0.00022 0.00178 0.00176 0.00352 3.13659 D30 -3.13676 -0.00041 -0.00417 0.00052 -0.00371 -3.14047 D31 0.00291 -0.00017 -0.00195 0.00100 -0.00096 0.00196 D32 0.00451 0.00023 0.00230 0.00035 0.00268 0.00719 D33 3.13602 0.00004 0.00131 -0.00259 -0.00125 3.13478 D34 -3.13518 0.00000 0.00009 -0.00013 -0.00005 -3.13523 D35 -0.00367 -0.00020 -0.00090 -0.00306 -0.00398 -0.00764 Item Value Threshold Converged? Maximum Force 0.014663 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.145134 0.001800 NO RMS Displacement 0.027337 0.001200 NO Predicted change in Energy=-9.334465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012548 -0.020125 0.008375 2 8 0 -0.002262 0.020058 1.431181 3 6 0 1.244909 0.010378 1.983556 4 6 0 2.042590 -1.149753 1.922959 5 6 0 3.304971 -1.139634 2.548165 6 6 0 3.752807 0.011355 3.218857 7 6 0 2.963912 1.142716 3.276185 8 6 0 1.711161 1.132033 2.650051 9 1 0 1.061159 2.001090 2.679744 10 1 0 3.304375 2.030891 3.796732 11 1 0 4.729701 -0.009647 3.696721 12 6 0 4.151026 -2.333832 2.532487 13 8 0 3.860415 -3.396288 2.003535 14 1 0 5.133898 -2.214468 3.025057 15 8 0 1.553125 -2.211386 1.267246 16 1 0 2.228493 -2.923016 1.317712 17 1 0 -1.060783 0.027764 -0.289065 18 1 0 0.524223 0.843649 -0.402680 19 1 0 0.434652 -0.946604 -0.362162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423410 0.000000 3 C 2.341681 1.364056 0.000000 4 C 3.027422 2.406600 1.409209 0.000000 5 C 4.325479 3.678360 2.425936 1.408756 0.000000 6 C 4.948341 4.158894 2.795625 2.439747 1.405403 7 C 4.570568 3.669140 2.430647 2.816997 2.419805 8 C 3.358139 2.378645 1.385538 2.417656 2.776884 9 H 3.517722 2.571820 2.116925 3.385815 3.862143 10 H 5.436938 4.535761 3.407562 3.901234 3.407513 11 H 6.007739 5.246430 3.883183 3.415647 2.150792 12 C 5.390707 4.899334 3.773878 2.493806 1.463613 13 O 5.511713 5.188380 4.294956 2.891003 2.386970 14 H 6.356211 5.823546 4.599880 3.450279 2.174320 15 O 2.972829 2.724967 2.354641 1.340373 2.420408 16 H 3.894021 3.694703 3.164741 1.882909 2.419354 17 H 1.090669 2.019844 3.237487 3.988799 5.335963 18 H 1.096903 2.078108 2.628279 3.418726 4.513697 19 H 1.093457 2.083604 2.659835 2.801519 4.092187 6 7 8 9 10 6 C 0.000000 7 C 1.380442 0.000000 8 C 2.397452 1.400550 0.000000 9 H 3.390377 2.170948 1.085653 0.000000 10 H 2.147919 1.084315 2.158970 2.506106 0.000000 11 H 1.087712 2.150070 3.392718 4.305287 2.491054 12 C 2.475799 3.748161 4.240163 5.325458 4.622330 13 O 3.619477 4.798532 5.054005 6.117579 5.742735 14 H 2.626644 4.005321 4.801544 5.871743 4.686759 15 O 3.686185 4.156460 3.621544 4.470138 5.240428 16 H 3.814239 4.572378 4.299557 5.240669 5.643072 17 H 5.956209 5.491110 4.188256 4.148551 6.305621 18 H 4.922600 4.424428 3.288032 3.336061 5.174345 19 H 4.975091 4.898977 3.876034 4.281892 5.864911 11 12 13 14 15 11 H 0.000000 12 C 2.663108 0.000000 13 O 3.884826 1.221907 0.000000 14 H 2.340031 1.105853 2.015431 0.000000 15 O 4.565155 2.892216 2.696238 3.988965 0.000000 16 H 4.517018 2.349244 1.832351 3.443609 0.982388 17 H 7.029764 6.379752 6.418592 7.374623 3.777355 18 H 5.934581 5.644935 5.907378 6.507731 3.630501 19 H 5.983299 4.910685 4.830458 5.929894 2.346407 16 17 18 19 16 H 0.000000 17 H 4.701932 0.000000 18 H 4.477952 1.786287 0.000000 19 H 3.153735 1.786354 1.792951 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738911 -1.204918 0.599661 2 8 0 2.303586 -0.387326 -0.481140 3 6 0 1.146287 0.292913 -0.239100 4 6 0 -0.080178 -0.395421 -0.150494 5 6 0 -1.261790 0.344956 0.050074 6 6 0 -1.209243 1.745210 0.158180 7 6 0 -0.004013 2.412118 0.067209 8 6 0 1.170039 1.673756 -0.127639 9 1 0 2.134870 2.164607 -0.210153 10 1 0 0.039600 3.492719 0.145556 11 1 0 -2.137168 2.292498 0.308341 12 6 0 -2.558562 -0.330207 0.118634 13 8 0 -2.731771 -1.535357 0.015339 14 1 0 -3.420784 0.335951 0.307620 15 8 0 -0.057046 -1.730887 -0.262718 16 1 0 -0.982900 -2.047630 -0.175812 17 1 0 3.680242 -1.653964 0.280579 18 1 0 2.909374 -0.595702 1.495760 19 1 0 2.009902 -1.990355 0.817110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6944991 1.0016790 0.6522952 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 597.8119650964 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.62D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000729 0.000670 -0.002779 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096347892 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0083 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000196990 -0.000477206 -0.000597952 2 8 0.000055433 0.000616356 0.000023547 3 6 0.000601114 0.000185906 0.000031828 4 6 -0.000321940 0.001334466 -0.000040113 5 6 -0.000802868 -0.001020071 0.000806868 6 6 0.000153774 -0.000744986 -0.000032879 7 6 -0.000167178 0.000127051 -0.000045907 8 6 -0.000269988 -0.000191922 0.000335900 9 1 -0.000091893 0.000007136 -0.000110008 10 1 -0.000028725 -0.000009230 -0.000118946 11 1 -0.000203241 -0.000195229 -0.000165460 12 6 0.001438971 0.002440390 -0.003078750 13 8 -0.002238908 0.001634275 -0.000019067 14 1 0.000110564 -0.001251511 0.001522288 15 8 0.003160737 -0.001685428 0.001148554 16 1 -0.000958126 -0.001096430 0.000394933 17 1 0.000033033 0.000017316 0.000033254 18 1 -0.000047662 -0.000044904 0.000052703 19 1 -0.000226106 0.000354021 -0.000140795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160737 RMS 0.000958200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004615384 RMS 0.001260582 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.24D-04 DEPred=-9.33D-04 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 8.4853D-01 2.9822D-01 Trust test= 6.68D-01 RLast= 9.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01073 0.01149 0.01393 0.01760 0.01936 Eigenvalues --- 0.02069 0.02113 0.02134 0.02159 0.02171 Eigenvalues --- 0.02198 0.02215 0.02259 0.02795 0.10151 Eigenvalues --- 0.10661 0.15563 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.17491 0.21708 Eigenvalues --- 0.22202 0.23591 0.24503 0.24971 0.24987 Eigenvalues --- 0.25149 0.31209 0.33228 0.34058 0.34287 Eigenvalues --- 0.34404 0.34749 0.35331 0.35413 0.35458 Eigenvalues --- 0.41756 0.42042 0.43505 0.45049 0.47188 Eigenvalues --- 0.48319 0.49340 0.51765 0.53695 0.67858 Eigenvalues --- 0.96762 RFO step: Lambda=-5.80537825D-04 EMin= 1.07286167D-02 Quartic linear search produced a step of -0.22723. Iteration 1 RMS(Cart)= 0.02028980 RMS(Int)= 0.00080998 Iteration 2 RMS(Cart)= 0.00082335 RMS(Int)= 0.00034996 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00034996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68985 0.00064 -0.00022 0.00159 0.00137 2.69122 R2 2.06107 -0.00004 0.00000 -0.00005 -0.00005 2.06101 R3 2.07285 -0.00007 0.00000 -0.00008 -0.00008 2.07277 R4 2.06634 -0.00036 0.00007 -0.00087 -0.00079 2.06554 R5 2.57769 0.00060 0.00021 0.00002 0.00022 2.57791 R6 2.66302 0.00031 -0.00064 0.00197 0.00132 2.66434 R7 2.61829 0.00010 0.00067 -0.00106 -0.00039 2.61789 R8 2.66216 -0.00252 -0.00503 0.00758 0.00255 2.66471 R9 2.53294 0.00065 0.00174 -0.00575 -0.00402 2.52892 R10 2.65583 -0.00120 -0.00024 -0.00115 -0.00139 2.65443 R11 2.76583 -0.00267 0.00031 -0.00766 -0.00735 2.75848 R12 2.60866 0.00038 0.00061 -0.00075 -0.00014 2.60852 R13 2.05548 -0.00025 -0.00021 0.00038 0.00017 2.05565 R14 2.64666 0.00046 0.00004 0.00095 0.00099 2.64765 R15 2.04906 -0.00008 0.00008 -0.00034 -0.00026 2.04880 R16 2.05159 0.00005 -0.00003 0.00017 0.00014 2.05173 R17 2.30907 -0.00087 -0.00177 0.00533 0.00356 2.31263 R18 2.08976 0.00063 0.00081 -0.00155 -0.00073 2.08903 R19 1.85644 0.00015 -0.00297 0.00901 0.00604 1.86248 A1 1.85282 -0.00013 0.00008 -0.00094 -0.00085 1.85197 A2 1.92710 -0.00015 0.00015 -0.00098 -0.00083 1.92627 A3 1.93873 0.00049 0.00007 0.00178 0.00185 1.94058 A4 1.91085 -0.00004 0.00005 -0.00056 -0.00051 1.91035 A5 1.91543 -0.00010 -0.00016 0.00016 0.00000 1.91543 A6 1.91781 -0.00008 -0.00019 0.00047 0.00028 1.91809 A7 1.99455 0.00149 -0.00016 0.00432 0.00416 1.99871 A8 2.10131 0.00129 0.00047 0.00234 0.00280 2.10411 A9 2.09062 -0.00048 0.00052 -0.00245 -0.00194 2.08869 A10 2.09054 -0.00082 -0.00095 -0.00026 -0.00122 2.08932 A11 2.07400 0.00027 0.00165 -0.00372 -0.00209 2.07191 A12 2.05599 0.00343 0.00260 0.00678 0.00937 2.06536 A13 2.15319 -0.00369 -0.00429 -0.00306 -0.00736 2.14583 A14 2.09812 0.00138 0.00060 0.00264 0.00322 2.10134 A15 2.10294 -0.00458 -0.00496 -0.00409 -0.00906 2.09388 A16 2.08189 0.00321 0.00438 0.00162 0.00600 2.08789 A17 2.10472 -0.00089 -0.00089 -0.00106 -0.00196 2.10276 A18 2.07149 0.00022 -0.00098 0.00413 0.00315 2.07464 A19 2.10695 0.00068 0.00186 -0.00303 -0.00117 2.10578 A20 2.07871 -0.00004 0.00017 -0.00032 -0.00016 2.07855 A21 2.10809 0.00005 -0.00011 0.00041 0.00030 2.10839 A22 2.09639 -0.00002 -0.00006 -0.00009 -0.00016 2.09623 A23 2.12026 0.00010 -0.00059 0.00271 0.00212 2.12238 A24 2.04847 -0.00016 0.00021 -0.00145 -0.00123 2.04723 A25 2.11438 0.00006 0.00038 -0.00127 -0.00089 2.11349 A26 2.18537 -0.00462 -0.00535 -0.00072 -0.00790 2.17746 A27 2.00527 0.00327 0.00234 0.00394 0.00445 2.00972 A28 2.09215 0.00140 0.00310 -0.00039 0.00087 2.09302 A29 1.87294 0.00192 -0.00282 0.00856 0.00574 1.87869 D1 -3.10818 0.00012 -0.00010 0.00226 0.00216 -3.10602 D2 -1.03858 -0.00008 0.00008 0.00053 0.00062 -1.03797 D3 1.09364 0.00005 0.00000 0.00166 0.00166 1.09530 D4 -1.22002 -0.00033 -0.00488 -0.00255 -0.00744 -1.22746 D5 1.96228 -0.00002 -0.00612 0.00773 0.00163 1.96391 D6 -3.10012 -0.00009 -0.00149 -0.00123 -0.00267 -3.10279 D7 0.04158 -0.00046 0.00291 -0.01913 -0.01629 0.02529 D8 0.00077 -0.00038 -0.00022 -0.01157 -0.01176 -0.01100 D9 -3.14072 -0.00076 0.00418 -0.02946 -0.02538 3.11708 D10 3.09649 -0.00013 0.00207 -0.00702 -0.00497 3.09152 D11 -0.03161 -0.00014 0.00121 -0.00628 -0.00507 -0.03668 D12 -0.00465 0.00012 0.00081 0.00314 0.00394 -0.00071 D13 -3.13274 0.00012 -0.00005 0.00388 0.00383 -3.12892 D14 0.00050 0.00044 -0.00055 0.01365 0.01312 0.01362 D15 3.11848 0.00075 0.00084 0.02213 0.02298 3.14146 D16 -3.14121 0.00084 -0.00513 0.03261 0.02740 -3.11381 D17 -0.02322 0.00115 -0.00373 0.04109 0.03727 0.01404 D18 3.13802 0.00116 0.00186 0.03020 0.03207 -3.11310 D19 -0.00346 0.00076 0.00640 0.01143 0.01783 0.01437 D20 0.00209 -0.00024 0.00075 -0.00730 -0.00656 -0.00447 D21 3.13686 -0.00006 -0.00023 -0.00073 -0.00095 3.13591 D22 -3.11618 -0.00044 -0.00053 -0.01560 -0.01619 -3.13236 D23 0.01860 -0.00026 -0.00151 -0.00903 -0.01058 0.00802 D24 0.00112 -0.00051 -0.00880 -0.01866 -0.02739 -0.02626 D25 3.11219 0.00139 -0.00345 0.09002 0.08651 -3.08449 D26 3.11933 -0.00022 -0.00745 -0.01024 -0.01763 3.10169 D27 -0.05279 0.00168 -0.00211 0.09844 0.09626 0.04347 D28 -0.00584 -0.00003 -0.00018 -0.00130 -0.00148 -0.00732 D29 3.13659 0.00011 -0.00080 0.00402 0.00323 3.13981 D30 -3.14047 -0.00021 0.00084 -0.00803 -0.00721 3.13551 D31 0.00196 -0.00007 0.00022 -0.00271 -0.00250 -0.00054 D32 0.00719 0.00009 -0.00061 0.00341 0.00282 0.01001 D33 3.13478 0.00010 0.00028 0.00264 0.00293 3.13771 D34 -3.13523 -0.00005 0.00001 -0.00187 -0.00186 -3.13709 D35 -0.00764 -0.00004 0.00090 -0.00264 -0.00175 -0.00939 Item Value Threshold Converged? Maximum Force 0.004615 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.089228 0.001800 NO RMS Displacement 0.020375 0.001200 NO Predicted change in Energy=-3.609353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017057 -0.014522 0.002580 2 8 0 0.001371 0.019073 1.426197 3 6 0 1.249544 0.008841 1.976585 4 6 0 2.048743 -1.151259 1.919183 5 6 0 3.313720 -1.133915 2.542015 6 6 0 3.756813 0.014144 3.219301 7 6 0 2.962744 1.141630 3.279716 8 6 0 1.711963 1.128569 2.648536 9 1 0 1.059645 1.995971 2.678586 10 1 0 3.298840 2.030022 3.802442 11 1 0 4.734736 -0.001623 3.695467 12 6 0 4.163729 -2.319867 2.499598 13 8 0 3.855791 -3.380512 1.972463 14 1 0 5.112743 -2.237975 3.060596 15 8 0 1.563211 -2.226458 1.287428 16 1 0 2.232351 -2.945914 1.364929 17 1 0 -1.067155 0.035483 -0.287751 18 1 0 0.516774 0.851877 -0.406663 19 1 0 0.427317 -0.938385 -0.376550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424133 0.000000 3 C 2.345533 1.364173 0.000000 4 C 3.038596 2.409241 1.409910 0.000000 5 C 4.335418 3.680501 2.426196 1.410103 0.000000 6 C 4.958852 4.161561 2.798351 2.442535 1.404666 7 C 4.577721 3.669523 2.432368 2.818473 2.417746 8 C 3.361139 2.377230 1.385330 2.417228 2.774132 9 H 3.516018 2.568374 2.116022 3.385272 3.859494 10 H 5.441902 4.534729 3.408598 3.902559 3.405789 11 H 6.018066 5.249263 3.886029 3.419270 2.152167 12 C 5.387827 4.893674 3.766815 2.485094 1.459724 13 O 5.496296 5.168378 4.275541 2.870162 2.380216 14 H 6.372602 5.821653 4.598648 3.445559 2.173559 15 O 3.006782 2.738797 2.360060 1.338248 2.414937 16 H 3.938133 3.711087 3.173422 1.887245 2.416243 17 H 1.090641 2.019811 3.239602 3.998466 5.344823 18 H 1.096860 2.078119 2.632021 3.430604 4.523381 19 H 1.093037 2.085199 2.666560 2.818639 4.109450 6 7 8 9 10 6 C 0.000000 7 C 1.380370 0.000000 8 C 2.397734 1.401075 0.000000 9 H 3.390387 2.170954 1.085729 0.000000 10 H 2.147920 1.084179 2.159235 2.505635 0.000000 11 H 1.087803 2.149379 3.392721 4.304732 2.490145 12 C 2.476118 3.746053 4.233798 5.319194 4.622442 13 O 3.617747 4.791264 5.038341 6.101115 5.738719 14 H 2.633585 4.011513 4.802990 5.873656 4.696422 15 O 3.682977 4.155950 3.623665 4.474126 5.239783 16 H 3.811118 4.572515 4.303471 5.246251 5.642589 17 H 5.964104 5.494585 4.188092 4.143181 6.306329 18 H 4.934295 4.433522 3.292306 3.335030 5.181167 19 H 4.992295 4.911531 3.882494 4.283006 5.875463 11 12 13 14 15 11 H 0.000000 12 C 2.670282 0.000000 13 O 3.893351 1.223791 0.000000 14 H 2.355254 1.105465 2.017264 0.000000 15 O 4.561482 2.870675 2.656509 3.967800 0.000000 16 H 4.512448 2.325860 1.787045 3.416595 0.985582 17 H 7.037708 6.378019 6.404138 7.387230 3.810037 18 H 5.945346 5.639733 5.892570 6.533911 3.666213 19 H 6.001059 4.913400 4.820402 5.954505 2.391278 16 17 18 19 16 H 0.000000 17 H 4.744135 0.000000 18 H 4.528240 1.785909 0.000000 19 H 3.212642 1.785987 1.792748 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745979 -1.204434 0.603849 2 8 0 2.303155 -0.387782 -0.475569 3 6 0 1.144588 0.290654 -0.233876 4 6 0 -0.084113 -0.395841 -0.151021 5 6 0 -1.263881 0.349087 0.052986 6 6 0 -1.211876 1.749128 0.154323 7 6 0 -0.005547 2.413555 0.060903 8 6 0 1.167970 1.671702 -0.127577 9 1 0 2.133719 2.161096 -0.209002 10 1 0 0.040450 3.494100 0.136739 11 1 0 -2.137817 2.299440 0.306324 12 6 0 -2.550986 -0.333614 0.142845 13 8 0 -2.709608 -1.541587 0.027500 14 1 0 -3.428714 0.330369 0.246637 15 8 0 -0.078183 -1.727270 -0.285809 16 1 0 -1.011943 -2.037425 -0.228640 17 1 0 3.688631 -1.647862 0.280930 18 1 0 2.917050 -0.594147 1.499052 19 1 0 2.022902 -1.993894 0.824399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6916730 1.0044115 0.6533977 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.0096991971 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.63D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000417 -0.000240 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096262513 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0083 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000006283 -0.000011968 0.000452435 2 8 -0.000233093 0.000209023 -0.000369580 3 6 0.000202672 -0.000483448 0.000083891 4 6 0.000686327 0.000765307 0.001303900 5 6 -0.000218122 0.000924329 -0.002958797 6 6 0.000403610 0.000254211 -0.000265328 7 6 -0.000354903 -0.000007233 -0.000160057 8 6 0.000156207 0.000153034 0.000099541 9 1 -0.000085194 -0.000024418 -0.000073092 10 1 -0.000095279 0.000007390 0.000066621 11 1 -0.000201284 -0.000404127 -0.000295354 12 6 -0.004648569 -0.003576399 0.007885804 13 8 0.001623579 0.002546738 -0.001882802 14 1 0.002462692 0.000113725 -0.002861987 15 8 0.001093144 -0.001400823 -0.000365510 16 1 -0.001077965 0.001420517 -0.000722324 17 1 0.000050702 -0.000086223 0.000015703 18 1 0.000034971 -0.000130878 -0.000033481 19 1 0.000194222 -0.000268757 0.000080414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007885804 RMS 0.001592855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357523 RMS 0.000861308 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 DE= 8.54D-05 DEPred=-3.61D-04 R=-2.37D-01 Trust test=-2.37D-01 RLast= 1.56D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55224. Iteration 1 RMS(Cart)= 0.01127771 RMS(Int)= 0.00023889 Iteration 2 RMS(Cart)= 0.00024922 RMS(Int)= 0.00008731 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69122 -0.00052 -0.00075 0.00000 -0.00075 2.69047 R2 2.06101 -0.00006 0.00003 0.00000 0.00003 2.06104 R3 2.07277 -0.00006 0.00004 0.00000 0.00004 2.07281 R4 2.06554 0.00026 0.00044 0.00000 0.00044 2.06598 R5 2.57791 -0.00012 -0.00012 0.00000 -0.00012 2.57779 R6 2.66434 -0.00079 -0.00073 0.00000 -0.00073 2.66361 R7 2.61789 -0.00008 0.00022 0.00000 0.00022 2.61811 R8 2.66471 -0.00105 -0.00141 0.00000 -0.00141 2.66330 R9 2.52892 0.00050 0.00222 0.00000 0.00222 2.53114 R10 2.65443 -0.00031 0.00077 0.00000 0.00077 2.65520 R11 2.75848 0.00034 0.00406 0.00000 0.00406 2.76254 R12 2.60852 0.00038 0.00008 0.00000 0.00008 2.60860 R13 2.05565 -0.00030 -0.00009 0.00000 -0.00009 2.05555 R14 2.64765 -0.00009 -0.00055 0.00000 -0.00055 2.64710 R15 2.04880 0.00001 0.00014 0.00000 0.00014 2.04894 R16 2.05173 0.00002 -0.00008 0.00000 -0.00008 2.05165 R17 2.31263 -0.00179 -0.00197 0.00000 -0.00197 2.31066 R18 2.08903 0.00066 0.00040 0.00000 0.00040 2.08943 R19 1.86248 -0.00183 -0.00333 0.00000 -0.00333 1.85915 A1 1.85197 0.00007 0.00047 0.00000 0.00047 1.85244 A2 1.92627 0.00014 0.00046 0.00000 0.00046 1.92673 A3 1.94058 -0.00035 -0.00102 0.00000 -0.00102 1.93956 A4 1.91035 0.00008 0.00028 0.00000 0.00028 1.91063 A5 1.91543 0.00007 0.00000 0.00000 0.00000 1.91543 A6 1.91809 -0.00001 -0.00015 0.00000 -0.00015 1.91794 A7 1.99871 -0.00097 -0.00230 0.00000 -0.00230 1.99641 A8 2.10411 -0.00078 -0.00155 0.00000 -0.00154 2.10256 A9 2.08869 0.00066 0.00107 0.00000 0.00107 2.08976 A10 2.08932 0.00014 0.00067 0.00000 0.00068 2.09000 A11 2.07191 0.00039 0.00116 0.00000 0.00116 2.07307 A12 2.06536 -0.00065 -0.00517 0.00000 -0.00517 2.06019 A13 2.14583 0.00027 0.00406 0.00000 0.00407 2.14990 A14 2.10134 -0.00006 -0.00178 0.00000 -0.00178 2.09956 A15 2.09388 -0.00026 0.00501 0.00000 0.00501 2.09888 A16 2.08789 0.00032 -0.00331 0.00000 -0.00331 2.08458 A17 2.10276 -0.00008 0.00108 0.00000 0.00109 2.10385 A18 2.07464 -0.00043 -0.00174 0.00000 -0.00174 2.07290 A19 2.10578 0.00051 0.00064 0.00000 0.00065 2.10643 A20 2.07855 -0.00006 0.00009 0.00000 0.00009 2.07864 A21 2.10839 0.00008 -0.00017 0.00000 -0.00016 2.10822 A22 2.09623 -0.00003 0.00009 0.00000 0.00009 2.09632 A23 2.12238 -0.00033 -0.00117 0.00000 -0.00117 2.12121 A24 2.04723 0.00007 0.00068 0.00000 0.00068 2.04792 A25 2.11349 0.00027 0.00049 0.00000 0.00049 2.11398 A26 2.17746 -0.00083 0.00436 0.00000 0.00482 2.18229 A27 2.00972 0.00197 -0.00246 0.00000 -0.00200 2.00772 A28 2.09302 -0.00069 -0.00048 0.00000 -0.00002 2.09300 A29 1.87869 0.00030 -0.00317 0.00000 -0.00317 1.87551 D1 -3.10602 -0.00011 -0.00119 0.00000 -0.00119 -3.10721 D2 -1.03797 0.00010 -0.00034 0.00000 -0.00034 -1.03831 D3 1.09530 -0.00005 -0.00092 0.00000 -0.00092 1.09438 D4 -1.22746 0.00085 0.00411 0.00000 0.00411 -1.22335 D5 1.96391 0.00064 -0.00090 0.00000 -0.00090 1.96301 D6 -3.10279 -0.00008 0.00147 0.00000 0.00147 -3.10132 D7 0.02529 0.00033 0.00900 0.00000 0.00901 0.03430 D8 -0.01100 0.00014 0.00650 0.00000 0.00649 -0.00450 D9 3.11708 0.00056 0.01402 0.00000 0.01403 3.13112 D10 3.09152 0.00014 0.00274 0.00000 0.00274 3.09426 D11 -0.03668 0.00012 0.00280 0.00000 0.00280 -0.03388 D12 -0.00071 -0.00004 -0.00217 0.00000 -0.00217 -0.00289 D13 -3.12892 -0.00006 -0.00211 0.00000 -0.00212 -3.13103 D14 0.01362 -0.00021 -0.00724 0.00000 -0.00725 0.00637 D15 3.14146 -0.00025 -0.01269 0.00000 -0.01269 3.12878 D16 -3.11381 -0.00063 -0.01513 0.00000 -0.01512 -3.12893 D17 0.01404 -0.00068 -0.02058 0.00000 -0.02056 -0.00652 D18 -3.11310 -0.00074 -0.01771 0.00000 -0.01771 -3.13081 D19 0.01437 -0.00031 -0.00985 0.00000 -0.00984 0.00453 D20 -0.00447 0.00017 0.00362 0.00000 0.00363 -0.00084 D21 3.13591 0.00004 0.00053 0.00000 0.00052 3.13643 D22 -3.13236 0.00022 0.00894 0.00000 0.00895 -3.12341 D23 0.00802 0.00009 0.00584 0.00000 0.00585 0.01387 D24 -0.02626 0.00297 0.01512 0.00000 0.01512 -0.01115 D25 -3.08449 -0.00331 -0.04777 0.00000 -0.04777 -3.13226 D26 3.10169 0.00292 0.00974 0.00000 0.00974 3.11143 D27 0.04347 -0.00336 -0.05316 0.00000 -0.05315 -0.00968 D28 -0.00732 -0.00006 0.00082 0.00000 0.00082 -0.00650 D29 3.13981 -0.00011 -0.00178 0.00000 -0.00178 3.13803 D30 3.13551 0.00007 0.00398 0.00000 0.00399 3.13949 D31 -0.00054 0.00002 0.00138 0.00000 0.00138 0.00084 D32 0.01001 -0.00001 -0.00156 0.00000 -0.00156 0.00845 D33 3.13771 0.00001 -0.00162 0.00000 -0.00162 3.13609 D34 -3.13709 0.00004 0.00103 0.00000 0.00103 -3.13606 D35 -0.00939 0.00006 0.00096 0.00000 0.00096 -0.00842 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.049445 0.001800 NO RMS Displacement 0.011263 0.001200 NO Predicted change in Energy=-1.609442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014631 -0.017539 0.005768 2 8 0 -0.000689 0.019685 1.428946 3 6 0 1.246936 0.009725 1.980422 4 6 0 2.045270 -1.150412 1.921244 5 6 0 3.308827 -1.137094 2.545374 6 6 0 3.754570 0.012578 3.219019 7 6 0 2.963386 1.142228 3.277740 8 6 0 1.711507 1.130508 2.649359 9 1 0 1.060488 1.998840 2.679221 10 1 0 3.301920 2.030494 3.799262 11 1 0 4.731932 -0.006110 3.696115 12 6 0 4.156652 -2.327680 2.517704 13 8 0 3.858700 -3.389497 1.989605 14 1 0 5.124956 -2.224799 3.041469 15 8 0 1.557502 -2.218166 1.276238 16 1 0 2.230079 -2.933449 1.338764 17 1 0 -1.063706 0.031331 -0.288484 18 1 0 0.520842 0.847401 -0.404479 19 1 0 0.431285 -0.942862 -0.368631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423734 0.000000 3 C 2.343407 1.364108 0.000000 4 C 3.032431 2.407785 1.409523 0.000000 5 C 4.329939 3.679326 2.426058 1.409359 0.000000 6 C 4.953056 4.160094 2.796848 2.440998 1.405073 7 C 4.573778 3.669315 2.431419 2.817662 2.418884 8 C 3.359485 2.378014 1.385445 2.417467 2.775656 9 H 3.516961 2.570279 2.116521 3.385573 3.860961 10 H 5.439168 4.535303 3.408027 3.901831 3.406743 11 H 6.012375 5.247706 3.884463 3.417272 2.151409 12 C 5.389450 4.896836 3.770754 2.489912 1.461872 13 O 5.505306 5.179936 4.286736 2.882136 2.384231 14 H 6.364183 5.823244 4.599778 3.448722 2.174290 15 O 2.988052 2.731164 2.357080 1.339421 2.417966 16 H 3.913838 3.702088 3.168685 1.884850 2.417953 17 H 1.090657 2.019829 3.238436 3.993137 5.339945 18 H 1.096884 2.078113 2.629956 3.424050 4.518043 19 H 1.093269 2.084318 2.662848 2.809190 4.099927 6 7 8 9 10 6 C 0.000000 7 C 1.380410 0.000000 8 C 2.397580 1.400785 0.000000 9 H 3.390383 2.170950 1.085687 0.000000 10 H 2.147920 1.084254 2.159089 2.505895 0.000000 11 H 1.087753 2.149762 3.392722 4.305043 2.490648 12 C 2.475948 3.747240 4.237350 5.322696 4.622406 13 O 3.618897 4.795562 5.047392 6.110625 5.741182 14 H 2.629702 4.008127 4.802444 5.872839 4.690972 15 O 3.684796 4.156293 3.622541 4.471971 5.240206 16 H 3.812940 4.572583 4.301433 5.243304 5.643016 17 H 5.959758 5.492678 4.188188 4.146151 6.305951 18 H 4.927846 4.428507 3.289948 3.335601 5.177407 19 H 4.982803 4.904606 3.878930 4.282395 5.869645 11 12 13 14 15 11 H 0.000000 12 C 2.666325 0.000000 13 O 3.888704 1.222751 0.000000 14 H 2.346403 1.105679 2.016518 0.000000 15 O 4.563552 2.882501 2.678884 3.980303 0.000000 16 H 4.515052 2.338491 1.812176 3.432449 0.983818 17 H 7.033339 6.379010 6.412631 7.380938 3.792008 18 H 5.939413 5.642642 5.901206 6.520033 3.646529 19 H 5.991263 4.911926 4.826435 5.941607 2.366508 16 17 18 19 16 H 0.000000 17 H 4.720898 0.000000 18 H 4.500579 1.786118 0.000000 19 H 3.180140 1.786190 1.792860 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742068 -1.204846 0.601579 2 8 0 2.303450 -0.387645 -0.478613 3 6 0 1.145614 0.291848 -0.236751 4 6 0 -0.081894 -0.395598 -0.150746 5 6 0 -1.262649 0.346878 0.051340 6 6 0 -1.210272 1.747036 0.156423 7 6 0 -0.004512 2.412773 0.064386 8 6 0 1.169268 1.672783 -0.127592 9 1 0 2.134538 2.162931 -0.209597 10 1 0 0.040224 3.493347 0.141613 11 1 0 -2.137286 2.295726 0.307388 12 6 0 -2.555169 -0.331627 0.129404 13 8 0 -2.722376 -1.538017 0.020846 14 1 0 -3.424822 0.334318 0.280225 15 8 0 -0.066548 -1.729332 -0.273089 16 1 0 -0.996049 -2.043203 -0.199525 17 1 0 3.683980 -1.651425 0.280799 18 1 0 2.912817 -0.595162 1.497283 19 1 0 2.015666 -1.992052 0.820403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6932363 1.0028160 0.6527425 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 597.8884828082 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.62D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000181 -0.000072 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000236 0.000168 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096506009 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0083 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000103103 -0.000270903 -0.000121785 2 8 -0.000072762 0.000432514 -0.000150951 3 6 0.000424406 -0.000115541 0.000051820 4 6 0.000147658 0.001078520 0.000559464 5 6 -0.000546874 -0.000203292 -0.000901106 6 6 0.000269920 -0.000305712 -0.000137519 7 6 -0.000252573 0.000064926 -0.000099106 8 6 -0.000078420 -0.000039767 0.000228884 9 1 -0.000088948 -0.000007248 -0.000093334 10 1 -0.000057824 -0.000002252 -0.000036069 11 1 -0.000203055 -0.000288278 -0.000223232 12 6 -0.001191954 -0.000276683 0.001889641 13 8 -0.000563231 0.002172326 -0.000847152 14 1 0.001072389 -0.000644840 -0.000493705 15 8 0.002288348 -0.001572651 0.000449853 16 1 -0.001045159 0.000029104 -0.000078758 17 1 0.000041318 -0.000030251 0.000025192 18 1 -0.000010189 -0.000084563 0.000014152 19 1 -0.000029948 0.000064589 -0.000036289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288348 RMS 0.000666746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003112928 RMS 0.000790086 Search for a local minimum. Step number 5 out of a maximum of 93 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 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00973 0.01393 0.01728 0.01767 0.02017 Eigenvalues --- 0.02065 0.02115 0.02134 0.02171 0.02197 Eigenvalues --- 0.02215 0.02240 0.02259 0.05665 0.10154 Eigenvalues --- 0.10675 0.15470 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16307 0.16896 0.21960 Eigenvalues --- 0.22592 0.23518 0.24176 0.24983 0.25015 Eigenvalues --- 0.25291 0.30140 0.32570 0.34059 0.34185 Eigenvalues --- 0.34406 0.34750 0.35331 0.35385 0.35458 Eigenvalues --- 0.41788 0.42060 0.43327 0.45093 0.47143 Eigenvalues --- 0.48321 0.49462 0.51770 0.53762 0.67697 Eigenvalues --- 0.97205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.06363573D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00058 -0.00058 Iteration 1 RMS(Cart)= 0.03079288 RMS(Int)= 0.00092523 Iteration 2 RMS(Cart)= 0.00089205 RMS(Int)= 0.00019879 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00019879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69047 0.00011 0.00000 0.00118 0.00118 2.69165 R2 2.06104 -0.00005 0.00000 -0.00013 -0.00013 2.06091 R3 2.07281 -0.00007 0.00000 -0.00018 -0.00018 2.07263 R4 2.06598 -0.00007 0.00000 -0.00066 -0.00066 2.06532 R5 2.57779 0.00026 0.00000 0.00019 0.00019 2.57798 R6 2.66361 -0.00022 0.00000 0.00083 0.00083 2.66444 R7 2.61811 0.00003 0.00000 -0.00055 -0.00055 2.61757 R8 2.66330 -0.00192 0.00000 0.00201 0.00201 2.66531 R9 2.53114 0.00061 0.00000 -0.00430 -0.00430 2.52684 R10 2.65520 -0.00081 0.00000 -0.00203 -0.00203 2.65318 R11 2.76254 -0.00141 0.00000 -0.00875 -0.00875 2.75379 R12 2.60860 0.00038 0.00000 0.00017 0.00017 2.60877 R13 2.05555 -0.00027 0.00000 -0.00015 -0.00015 2.05540 R14 2.64710 0.00022 0.00000 0.00119 0.00119 2.64829 R15 2.04894 -0.00004 0.00000 -0.00031 -0.00031 2.04863 R16 2.05165 0.00004 0.00000 0.00020 0.00020 2.05185 R17 2.31066 -0.00137 0.00000 0.00342 0.00342 2.31408 R18 2.08943 0.00064 0.00000 -0.00005 -0.00005 2.08938 R19 1.85915 -0.00075 0.00000 0.00590 0.00589 1.86504 A1 1.85244 -0.00004 0.00000 -0.00080 -0.00080 1.85164 A2 1.92673 -0.00001 0.00000 -0.00066 -0.00066 1.92607 A3 1.93956 0.00010 0.00000 0.00130 0.00130 1.94085 A4 1.91063 0.00002 0.00000 -0.00023 -0.00023 1.91040 A5 1.91543 -0.00002 0.00000 0.00014 0.00014 1.91558 A6 1.91794 -0.00005 0.00000 0.00020 0.00020 1.91814 A7 1.99641 0.00034 0.00000 0.00348 0.00348 1.99989 A8 2.10256 0.00033 0.00000 0.00220 0.00219 2.10475 A9 2.08976 0.00006 0.00000 -0.00121 -0.00122 2.08854 A10 2.09000 -0.00040 0.00000 -0.00131 -0.00133 2.08867 A11 2.07307 0.00033 0.00000 -0.00209 -0.00211 2.07096 A12 2.06019 0.00161 0.00000 0.01036 0.01034 2.07053 A13 2.14990 -0.00194 0.00000 -0.00835 -0.00837 2.14154 A14 2.09956 0.00077 0.00000 0.00384 0.00382 2.10339 A15 2.09888 -0.00274 0.00000 -0.01154 -0.01155 2.08733 A16 2.08458 0.00198 0.00000 0.00787 0.00785 2.09243 A17 2.10385 -0.00055 0.00000 -0.00251 -0.00252 2.10132 A18 2.07290 -0.00006 0.00000 0.00274 0.00274 2.07564 A19 2.10643 0.00061 0.00000 -0.00021 -0.00021 2.10622 A20 2.07864 -0.00005 0.00000 -0.00009 -0.00010 2.07854 A21 2.10822 0.00007 0.00000 0.00044 0.00044 2.10866 A22 2.09632 -0.00002 0.00000 -0.00036 -0.00036 2.09595 A23 2.12121 -0.00010 0.00000 0.00208 0.00208 2.12329 A24 2.04792 -0.00006 0.00000 -0.00151 -0.00151 2.04641 A25 2.11398 0.00016 0.00000 -0.00057 -0.00057 2.11341 A26 2.18229 -0.00311 0.00000 -0.01043 -0.01147 2.17082 A27 2.00772 0.00261 0.00000 0.01122 0.01018 2.01790 A28 2.09300 0.00054 0.00000 0.00071 -0.00033 2.09266 A29 1.87551 0.00122 0.00000 0.00858 0.00858 1.88410 D1 -3.10721 0.00001 0.00000 0.00171 0.00171 -3.10551 D2 -1.03831 0.00000 0.00000 0.00062 0.00062 -1.03769 D3 1.09438 0.00000 0.00000 0.00130 0.00130 1.09568 D4 -1.22335 0.00022 0.00000 0.01002 0.01002 -1.21333 D5 1.96301 0.00030 0.00000 0.01851 0.01852 1.98153 D6 -3.10132 -0.00008 0.00000 -0.00346 -0.00342 -3.10475 D7 0.03430 -0.00011 0.00001 -0.01603 -0.01607 0.01822 D8 -0.00450 -0.00015 0.00000 -0.01195 -0.01193 -0.01643 D9 3.13112 -0.00018 0.00001 -0.02452 -0.02458 3.10654 D10 3.09426 -0.00001 0.00000 -0.00487 -0.00487 3.08939 D11 -0.03388 -0.00002 0.00000 -0.00473 -0.00473 -0.03861 D12 -0.00289 0.00005 0.00000 0.00346 0.00347 0.00058 D13 -3.13103 0.00003 0.00000 0.00361 0.00361 -3.12742 D14 0.00637 0.00016 0.00000 0.01326 0.01327 0.01964 D15 3.12878 0.00031 -0.00001 0.02360 0.02356 -3.13084 D16 -3.12893 0.00018 -0.00001 0.02645 0.02640 -3.10253 D17 -0.00652 0.00032 -0.00001 0.03679 0.03669 0.03017 D18 -3.13081 0.00032 -0.00001 0.02710 0.02710 -3.10371 D19 0.00453 0.00030 -0.00001 0.01396 0.01394 0.01846 D20 -0.00084 -0.00006 0.00000 -0.00600 -0.00601 -0.00685 D21 3.13643 -0.00001 0.00000 -0.00033 -0.00031 3.13612 D22 -3.12341 -0.00016 0.00001 -0.01604 -0.01612 -3.13952 D23 0.01387 -0.00011 0.00000 -0.01037 -0.01042 0.00345 D24 -0.01115 0.00105 0.00001 0.08248 0.08247 0.07132 D25 -3.13226 -0.00070 -0.00003 -0.00282 -0.00281 -3.13506 D26 3.11143 0.00118 0.00001 0.09269 0.09265 -3.07911 D27 -0.00968 -0.00056 -0.00003 0.00739 0.00738 -0.00231 D28 -0.00650 -0.00004 0.00000 -0.00268 -0.00269 -0.00919 D29 3.13803 0.00001 0.00000 0.00288 0.00288 3.14091 D30 3.13949 -0.00009 0.00000 -0.00847 -0.00849 3.13100 D31 0.00084 -0.00003 0.00000 -0.00291 -0.00292 -0.00208 D32 0.00845 0.00005 0.00000 0.00398 0.00399 0.01244 D33 3.13609 0.00006 0.00000 0.00383 0.00384 3.13992 D34 -3.13606 -0.00001 0.00000 -0.00153 -0.00153 -3.13759 D35 -0.00842 0.00000 0.00000 -0.00169 -0.00169 -0.01011 Item Value Threshold Converged? Maximum Force 0.003113 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.188572 0.001800 NO RMS Displacement 0.030820 0.001200 NO Predicted change in Energy=-2.054990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010029 -0.025350 -0.001883 2 8 0 0.004427 0.033245 1.421195 3 6 0 1.250043 0.017166 1.977294 4 6 0 2.042228 -1.148233 1.929535 5 6 0 3.305448 -1.133593 2.556708 6 6 0 3.751641 0.012161 3.234479 7 6 0 2.962158 1.143326 3.288989 8 6 0 1.715224 1.135433 2.649412 9 1 0 1.067493 2.006547 2.672957 10 1 0 3.299649 2.031526 3.810957 11 1 0 4.728044 -0.006706 3.713345 12 6 0 4.146802 -2.322433 2.508326 13 8 0 3.868272 -3.341948 1.889817 14 1 0 5.120035 -2.240720 3.026598 15 8 0 1.555730 -2.228755 1.310062 16 1 0 2.217604 -2.955206 1.400817 17 1 0 -1.058517 0.033251 -0.296194 18 1 0 0.536210 0.826750 -0.424376 19 1 0 0.423364 -0.961280 -0.363380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424357 0.000000 3 C 2.346642 1.364207 0.000000 4 C 3.033645 2.409757 1.409962 0.000000 5 C 4.332087 3.680711 2.425831 1.410420 0.000000 6 C 4.962419 4.162937 2.799738 2.443662 1.404000 7 C 4.585797 3.670028 2.433130 2.818799 2.416287 8 C 3.369462 2.377006 1.385156 2.416668 2.772343 9 H 3.527666 2.567282 2.115398 3.384586 3.857776 10 H 5.451831 4.534598 3.408938 3.902785 3.404579 11 H 6.021013 5.250533 3.887279 3.420332 2.152084 12 C 5.371870 4.887774 3.761240 2.478502 1.457242 13 O 5.442387 5.151779 4.259862 2.854540 2.374520 14 H 6.355873 5.823888 4.601731 3.445282 2.176982 15 O 3.004629 2.745093 2.362796 1.337144 2.411435 16 H 3.938778 3.718790 3.178599 1.890886 2.416146 17 H 1.090587 2.019722 3.240132 3.995547 5.342730 18 H 1.096791 2.078118 2.633059 3.421921 4.516468 19 H 1.092921 2.085497 2.668241 2.813029 4.106460 6 7 8 9 10 6 C 0.000000 7 C 1.380502 0.000000 8 C 2.398131 1.401416 0.000000 9 H 3.390801 2.171267 1.085795 0.000000 10 H 2.148129 1.084090 2.159300 2.505631 0.000000 11 H 1.087673 2.149652 3.393158 4.305256 2.490829 12 C 2.476647 3.744902 4.229575 5.315008 4.622929 13 O 3.615490 4.785019 5.025887 6.088027 5.734836 14 H 2.644086 4.022070 4.809721 5.881108 4.709683 15 O 3.680640 4.155132 3.624508 4.475896 5.238867 16 H 3.810624 4.573567 4.306355 5.249770 5.643323 17 H 5.966885 5.500148 4.193452 4.150864 6.313114 18 H 4.938600 4.446855 3.306589 3.356732 5.198666 19 H 4.996960 4.920838 3.891275 4.294443 5.886850 11 12 13 14 15 11 H 0.000000 12 C 2.674417 0.000000 13 O 3.897217 1.224559 0.000000 14 H 2.369831 1.105652 2.017891 0.000000 15 O 4.558163 2.856268 2.631191 3.956123 0.000000 16 H 4.510405 2.312744 1.764482 3.402611 0.986937 17 H 7.040049 6.364741 6.359549 7.374713 3.811957 18 H 5.948685 5.617336 5.816887 6.506154 3.658388 19 H 6.005096 4.895245 4.755195 5.931917 2.385195 16 17 18 19 16 H 0.000000 17 H 4.748019 0.000000 18 H 4.523450 1.785840 0.000000 19 H 3.210519 1.785939 1.792625 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730624 -1.217414 0.607029 2 8 0 2.308097 -0.375585 -0.461422 3 6 0 1.145142 0.298082 -0.227387 4 6 0 -0.083612 -0.390803 -0.167433 5 6 0 -1.266203 0.351518 0.031872 6 6 0 -1.219566 1.750264 0.143897 7 6 0 -0.013233 2.417233 0.068392 8 6 0 1.163965 1.678151 -0.110298 9 1 0 2.130018 2.169510 -0.175559 10 1 0 0.030613 3.497096 0.153384 11 1 0 -2.147852 2.297397 0.292097 12 6 0 -2.545967 -0.340986 0.110595 13 8 0 -2.676058 -1.558373 0.086341 14 1 0 -3.430550 0.304951 0.261402 15 8 0 -0.081939 -1.718806 -0.323505 16 1 0 -1.017780 -2.030325 -0.288858 17 1 0 3.679473 -1.652865 0.291677 18 1 0 2.884311 -0.628086 1.519182 19 1 0 2.004061 -2.011838 0.795374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6832399 1.0118680 0.6555827 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.4429993618 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.64D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001308 0.000203 -0.001334 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096096975 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0083 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000066932 -0.000069422 0.000551191 2 8 -0.000215402 0.000372400 -0.000336957 3 6 -0.000143689 -0.000944149 -0.000337342 4 6 0.001438868 0.000265152 0.002126880 5 6 -0.002759846 -0.000275728 0.001258656 6 6 0.000123261 0.000687827 0.000370605 7 6 -0.000230631 -0.000004926 -0.000661172 8 6 0.000264854 0.000319119 0.000196895 9 1 -0.000045118 -0.000033689 -0.000010514 10 1 -0.000058400 0.000068072 0.000051091 11 1 -0.000212010 -0.000484859 -0.000104249 12 6 0.003193779 0.000999011 -0.007175645 13 8 -0.000047764 -0.000789400 0.005206690 14 1 -0.000204205 -0.001371836 0.001427211 15 8 -0.000942848 -0.001534311 -0.000473111 16 1 -0.000522238 0.003284291 -0.002150296 17 1 0.000016597 -0.000090615 0.000013033 18 1 0.000048115 -0.000112465 -0.000052549 19 1 0.000229744 -0.000284472 0.000099584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007175645 RMS 0.001527032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480640 RMS 0.001280727 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 4.09D-04 DEPred=-2.05D-04 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.49D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74417. Iteration 1 RMS(Cart)= 0.02289028 RMS(Int)= 0.00050497 Iteration 2 RMS(Cart)= 0.00049935 RMS(Int)= 0.00003783 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69165 -0.00061 -0.00088 0.00000 -0.00088 2.69077 R2 2.06091 -0.00002 0.00010 0.00000 0.00010 2.06101 R3 2.07263 -0.00003 0.00013 0.00000 0.00013 2.07277 R4 2.06532 0.00029 0.00049 0.00000 0.00049 2.06581 R5 2.57798 -0.00025 -0.00014 0.00000 -0.00014 2.57784 R6 2.66444 -0.00074 -0.00062 0.00000 -0.00062 2.66382 R7 2.61757 -0.00014 0.00041 0.00000 0.00041 2.61797 R8 2.66531 0.00053 -0.00149 0.00000 -0.00149 2.66381 R9 2.52684 0.00034 0.00320 0.00000 0.00320 2.53004 R10 2.65318 0.00044 0.00151 0.00000 0.00151 2.65468 R11 2.75379 0.00268 0.00651 0.00000 0.00651 2.76030 R12 2.60877 0.00015 -0.00013 0.00000 -0.00013 2.60864 R13 2.05540 -0.00023 0.00011 0.00000 0.00011 2.05552 R14 2.64829 -0.00057 -0.00089 0.00000 -0.00089 2.64741 R15 2.04863 0.00006 0.00023 0.00000 0.00023 2.04886 R16 2.05185 0.00000 -0.00015 0.00000 -0.00015 2.05170 R17 2.31408 -0.00195 -0.00254 0.00000 -0.00254 2.31154 R18 2.08938 0.00038 0.00004 0.00000 0.00004 2.08942 R19 1.86504 -0.00297 -0.00439 0.00000 -0.00439 1.86065 A1 1.85164 0.00007 0.00059 0.00000 0.00059 1.85224 A2 1.92607 0.00016 0.00049 0.00000 0.00049 1.92656 A3 1.94085 -0.00039 -0.00097 0.00000 -0.00097 1.93989 A4 1.91040 0.00009 0.00017 0.00000 0.00017 1.91057 A5 1.91558 0.00009 -0.00011 0.00000 -0.00011 1.91547 A6 1.91814 -0.00002 -0.00015 0.00000 -0.00015 1.91799 A7 1.99989 -0.00123 -0.00259 0.00000 -0.00259 1.99730 A8 2.10475 -0.00097 -0.00163 0.00000 -0.00163 2.10312 A9 2.08854 0.00045 0.00091 0.00000 0.00091 2.08945 A10 2.08867 0.00054 0.00099 0.00000 0.00099 2.08966 A11 2.07096 0.00036 0.00157 0.00000 0.00158 2.07254 A12 2.07053 -0.00302 -0.00769 0.00000 -0.00769 2.06284 A13 2.14154 0.00268 0.00623 0.00000 0.00623 2.14777 A14 2.10339 -0.00112 -0.00284 0.00000 -0.00284 2.10054 A15 2.08733 0.00322 0.00860 0.00000 0.00860 2.09593 A16 2.09243 -0.00211 -0.00584 0.00000 -0.00584 2.08659 A17 2.10132 0.00058 0.00188 0.00000 0.00188 2.10320 A18 2.07564 -0.00078 -0.00204 0.00000 -0.00204 2.07360 A19 2.10622 0.00020 0.00016 0.00000 0.00016 2.10638 A20 2.07854 0.00005 0.00008 0.00000 0.00008 2.07862 A21 2.10866 0.00003 -0.00033 0.00000 -0.00033 2.10834 A22 2.09595 -0.00008 0.00027 0.00000 0.00027 2.09622 A23 2.12329 -0.00039 -0.00155 0.00000 -0.00154 2.12174 A24 2.04641 0.00015 0.00112 0.00000 0.00112 2.04753 A25 2.11341 0.00024 0.00042 0.00000 0.00042 2.11383 A26 2.17082 0.00239 0.00854 0.00000 0.00873 2.17955 A27 2.01790 -0.00010 -0.00758 0.00000 -0.00738 2.01052 A28 2.09266 -0.00195 0.00025 0.00000 0.00045 2.09311 A29 1.88410 -0.00107 -0.00639 0.00000 -0.00639 1.87771 D1 -3.10551 -0.00014 -0.00127 0.00000 -0.00127 -3.10678 D2 -1.03769 0.00009 -0.00046 0.00000 -0.00046 -1.03815 D3 1.09568 -0.00008 -0.00097 0.00000 -0.00097 1.09471 D4 -1.21333 0.00109 -0.00745 0.00000 -0.00745 -1.22078 D5 1.98153 0.00058 -0.01379 0.00000 -0.01379 1.96775 D6 -3.10475 -0.00012 0.00255 0.00000 0.00254 -3.10221 D7 0.01822 0.00092 0.01196 0.00000 0.01197 0.03019 D8 -0.01643 0.00039 0.00888 0.00000 0.00888 -0.00756 D9 3.10654 0.00143 0.01829 0.00000 0.01830 3.12484 D10 3.08939 0.00043 0.00363 0.00000 0.00363 3.09302 D11 -0.03861 0.00029 0.00352 0.00000 0.00352 -0.03509 D12 0.00058 -0.00003 -0.00258 0.00000 -0.00258 -0.00200 D13 -3.12742 -0.00017 -0.00269 0.00000 -0.00269 -3.13011 D14 0.01964 -0.00051 -0.00988 0.00000 -0.00988 0.00976 D15 -3.13084 -0.00077 -0.01754 0.00000 -0.01753 3.13481 D16 -3.10253 -0.00152 -0.01965 0.00000 -0.01964 -3.12217 D17 0.03017 -0.00179 -0.02730 0.00000 -0.02729 0.00288 D18 -3.10371 -0.00281 -0.02017 0.00000 -0.02017 -3.12388 D19 0.01846 -0.00175 -0.01037 0.00000 -0.01037 0.00810 D20 -0.00685 0.00024 0.00447 0.00000 0.00447 -0.00238 D21 3.13612 0.00000 0.00023 0.00000 0.00023 3.13635 D22 -3.13952 0.00048 0.01199 0.00000 0.01201 -3.12752 D23 0.00345 0.00023 0.00776 0.00000 0.00777 0.01121 D24 0.07132 -0.00422 -0.06137 0.00000 -0.06137 0.00995 D25 -3.13506 0.00182 0.00209 0.00000 0.00209 -3.13298 D26 -3.07911 -0.00448 -0.06895 0.00000 -0.06895 3.13513 D27 -0.00231 0.00157 -0.00549 0.00000 -0.00549 -0.00779 D28 -0.00919 0.00014 0.00200 0.00000 0.00200 -0.00718 D29 3.14091 -0.00010 -0.00214 0.00000 -0.00214 3.13877 D30 3.13100 0.00038 0.00632 0.00000 0.00632 3.13733 D31 -0.00208 0.00014 0.00217 0.00000 0.00218 0.00009 D32 0.01244 -0.00024 -0.00297 0.00000 -0.00298 0.00947 D33 3.13992 -0.00009 -0.00286 0.00000 -0.00286 3.13707 D34 -3.13759 0.00000 0.00114 0.00000 0.00114 -3.13645 D35 -0.01011 0.00014 0.00126 0.00000 0.00126 -0.00886 Item Value Threshold Converged? Maximum Force 0.004481 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.139859 0.001800 NO RMS Displacement 0.022944 0.001200 NO Predicted change in Energy=-6.404261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013450 -0.019534 0.003810 2 8 0 0.000594 0.023173 1.426993 3 6 0 1.247711 0.011679 1.979648 4 6 0 2.044514 -1.149792 1.923393 5 6 0 3.307986 -1.136102 2.548299 6 6 0 3.753823 0.012583 3.222994 7 6 0 2.963046 1.142603 3.280634 8 6 0 1.712419 1.131832 2.649391 9 1 0 1.062215 2.000863 2.677633 10 1 0 3.301294 2.030862 3.802268 11 1 0 4.730940 -0.006128 3.700544 12 6 0 4.154185 -2.326256 2.515332 13 8 0 3.860937 -3.377968 1.963827 14 1 0 5.123814 -2.228985 3.037702 15 8 0 1.557111 -2.220890 1.284897 16 1 0 2.227003 -2.939118 1.354625 17 1 0 -1.062389 0.031785 -0.290445 18 1 0 0.524763 0.842165 -0.409596 19 1 0 0.429307 -0.947592 -0.367293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423893 0.000000 3 C 2.344235 1.364134 0.000000 4 C 3.032737 2.408291 1.409635 0.000000 5 C 4.330483 3.679685 2.426004 1.409630 0.000000 6 C 4.955454 4.160824 2.797590 2.441683 1.404799 7 C 4.576862 3.669500 2.431857 2.817956 2.418221 8 C 3.362048 2.377757 1.385371 2.417264 2.774811 9 H 3.519715 2.569513 2.116234 3.385323 3.860150 10 H 5.442419 4.535125 3.408261 3.902079 3.406191 11 H 6.014587 5.248435 3.885188 3.418058 2.151583 12 C 5.384969 4.894550 3.768353 2.487001 1.460687 13 O 5.489227 5.172832 4.280059 2.875030 2.381875 14 H 6.362205 5.823571 4.600459 3.447961 2.175119 15 O 2.992292 2.734731 2.358552 1.338839 2.416301 16 H 3.920242 3.706386 3.171256 1.886395 2.417488 17 H 1.090639 2.019802 3.238871 3.993751 5.340656 18 H 1.096860 2.078114 2.630750 3.423503 4.517633 19 H 1.093180 2.084620 2.664229 2.810163 4.101585 6 7 8 9 10 6 C 0.000000 7 C 1.380434 0.000000 8 C 2.397722 1.400947 0.000000 9 H 3.390491 2.171031 1.085715 0.000000 10 H 2.147974 1.084212 2.159143 2.505828 0.000000 11 H 1.087732 2.149734 3.392837 4.305101 2.490695 12 C 2.476134 3.746663 4.235395 5.320768 4.622564 13 O 3.618399 4.793303 5.042264 6.105258 5.740079 14 H 2.633597 4.011925 4.804528 5.875189 4.696002 15 O 3.683770 4.156044 3.623080 4.473011 5.239916 16 H 3.812416 4.572933 4.302772 5.245044 5.643204 17 H 5.961587 5.494602 4.189546 4.147372 6.307799 18 H 4.930593 4.433203 3.294212 3.341021 5.182848 19 H 4.986432 4.908780 3.882108 4.285503 5.874072 11 12 13 14 15 11 H 0.000000 12 C 2.668402 0.000000 13 O 3.891324 1.223213 0.000000 14 H 2.352617 1.105672 2.016985 0.000000 15 O 4.562205 2.875737 2.665969 3.974136 0.000000 16 H 4.513919 2.331710 1.798181 3.424697 0.984616 17 H 7.035061 6.375373 6.399007 7.379481 3.797108 18 H 5.941782 5.636204 5.879857 6.516678 3.649569 19 H 5.994806 4.907642 4.808006 5.939221 2.371278 16 17 18 19 16 H 0.000000 17 H 4.727856 0.000000 18 H 4.506461 1.786047 0.000000 19 H 3.187928 1.786125 1.792800 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738920 -1.208481 0.603087 2 8 0 2.304613 -0.384902 -0.474209 3 6 0 1.145585 0.293320 -0.234357 4 6 0 -0.082409 -0.394287 -0.154991 5 6 0 -1.263495 0.348379 0.046359 6 6 0 -1.212320 1.748174 0.153187 7 6 0 -0.006274 2.414008 0.065363 8 6 0 1.168264 1.674038 -0.123199 9 1 0 2.133848 2.164326 -0.200936 10 1 0 0.038444 3.494400 0.144544 11 1 0 -2.139559 2.296643 0.303425 12 6 0 -2.552896 -0.333479 0.124605 13 8 0 -2.710809 -1.543322 0.037450 14 1 0 -3.426419 0.327376 0.275395 15 8 0 -0.070882 -1.726660 -0.285909 16 1 0 -1.002179 -2.039882 -0.222290 17 1 0 3.682529 -1.652406 0.283671 18 1 0 2.905448 -0.603972 1.503054 19 1 0 2.012265 -1.997447 0.814152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6906176 1.0051602 0.6534335 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.0303315034 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.62D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 0.000063 -0.000264 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000980 -0.000140 0.001070 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096559348 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0083 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000058483 -0.000225128 0.000046787 2 8 -0.000104957 0.000415546 -0.000193837 3 6 0.000277121 -0.000307330 -0.000047569 4 6 0.000465422 0.000814880 0.000918035 5 6 -0.001047145 -0.000249245 -0.000342933 6 6 0.000227881 -0.000031704 -0.000007944 7 6 -0.000232202 0.000041427 -0.000237301 8 6 0.000000766 0.000043537 0.000211516 9 1 -0.000078388 -0.000014178 -0.000071203 10 1 -0.000058431 0.000015792 -0.000013052 11 1 -0.000204595 -0.000337971 -0.000191811 12 6 -0.000149232 0.000014089 -0.000428746 13 8 -0.000432210 0.001495041 0.000697018 14 1 0.000722640 -0.000822617 -0.000001347 15 8 0.001465815 -0.001498512 0.000201430 16 1 -0.000870101 0.000807072 -0.000559004 17 1 0.000034741 -0.000045398 0.000022339 18 1 0.000005332 -0.000089349 -0.000003866 19 1 0.000036026 -0.000025951 0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498512 RMS 0.000501801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928340 RMS 0.000488062 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.01393 0.01747 0.01795 0.02048 Eigenvalues --- 0.02112 0.02134 0.02166 0.02171 0.02198 Eigenvalues --- 0.02215 0.02259 0.04614 0.08142 0.10153 Eigenvalues --- 0.10677 0.15369 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16087 0.17088 0.22010 Eigenvalues --- 0.22553 0.23525 0.24403 0.24982 0.25003 Eigenvalues --- 0.25450 0.31041 0.32567 0.34059 0.34277 Eigenvalues --- 0.34421 0.34750 0.35331 0.35374 0.35458 Eigenvalues --- 0.41836 0.42075 0.43301 0.45110 0.47128 Eigenvalues --- 0.48323 0.49556 0.51773 0.54099 0.69035 Eigenvalues --- 0.97062 RFO step: Lambda=-7.86887124D-05 EMin= 1.20044444D-02 Quartic linear search produced a step of -0.00577. Iteration 1 RMS(Cart)= 0.01296089 RMS(Int)= 0.00008281 Iteration 2 RMS(Cart)= 0.00010150 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69077 -0.00007 0.00000 -0.00005 -0.00005 2.69071 R2 2.06101 -0.00004 0.00000 -0.00012 -0.00012 2.06089 R3 2.07277 -0.00005 0.00000 -0.00017 -0.00017 2.07260 R4 2.06581 0.00002 0.00000 0.00001 0.00001 2.06582 R5 2.57784 0.00012 0.00000 0.00018 0.00018 2.57802 R6 2.66382 -0.00034 0.00000 -0.00054 -0.00054 2.66328 R7 2.61797 -0.00001 0.00000 -0.00032 -0.00032 2.61765 R8 2.66381 -0.00134 0.00000 -0.00072 -0.00072 2.66309 R9 2.53004 0.00052 0.00001 0.00036 0.00036 2.53040 R10 2.65468 -0.00049 0.00000 -0.00108 -0.00108 2.65361 R11 2.76030 -0.00047 0.00001 -0.00145 -0.00144 2.75886 R12 2.60864 0.00031 0.00000 0.00042 0.00042 2.60906 R13 2.05552 -0.00026 0.00000 -0.00067 -0.00067 2.05485 R14 2.64741 0.00004 0.00000 0.00020 0.00020 2.64761 R15 2.04886 -0.00001 0.00000 -0.00008 -0.00008 2.04878 R16 2.05170 0.00003 0.00000 0.00010 0.00010 2.05180 R17 2.31154 -0.00148 -0.00001 -0.00074 -0.00075 2.31079 R18 2.08942 0.00055 0.00000 0.00144 0.00144 2.09085 R19 1.86065 -0.00123 -0.00001 -0.00095 -0.00096 1.85969 A1 1.85224 -0.00001 0.00000 -0.00005 -0.00004 1.85219 A2 1.92656 0.00003 0.00000 0.00012 0.00012 1.92668 A3 1.93989 -0.00003 0.00000 -0.00019 -0.00020 1.93969 A4 1.91057 0.00004 0.00000 0.00030 0.00030 1.91087 A5 1.91547 0.00001 0.00000 0.00010 0.00010 1.91557 A6 1.91799 -0.00003 0.00000 -0.00026 -0.00026 1.91773 A7 1.99730 -0.00006 -0.00001 -0.00009 -0.00009 1.99721 A8 2.10312 0.00001 0.00000 -0.00010 -0.00011 2.10302 A9 2.08945 0.00017 0.00000 0.00043 0.00044 2.08988 A10 2.08966 -0.00017 0.00000 -0.00027 -0.00026 2.08940 A11 2.07254 0.00033 0.00000 0.00020 0.00020 2.07274 A12 2.06284 0.00048 -0.00002 0.00070 0.00068 2.06352 A13 2.14777 -0.00081 0.00001 -0.00084 -0.00084 2.14693 A14 2.10054 0.00032 -0.00001 0.00070 0.00070 2.10124 A15 2.09593 -0.00133 0.00002 -0.00262 -0.00261 2.09332 A16 2.08659 0.00101 -0.00001 0.00197 0.00196 2.08855 A17 2.10320 -0.00028 0.00000 -0.00079 -0.00079 2.10241 A18 2.07360 -0.00023 0.00000 -0.00147 -0.00148 2.07212 A19 2.10638 0.00052 0.00000 0.00227 0.00227 2.10864 A20 2.07862 -0.00003 0.00000 0.00028 0.00028 2.07890 A21 2.10834 0.00006 0.00000 0.00014 0.00014 2.10848 A22 2.09622 -0.00003 0.00000 -0.00043 -0.00042 2.09580 A23 2.12174 -0.00017 0.00000 -0.00014 -0.00015 2.12160 A24 2.04753 -0.00001 0.00000 -0.00047 -0.00047 2.04706 A25 2.11383 0.00017 0.00000 0.00063 0.00063 2.11447 A26 2.17955 -0.00186 0.00002 -0.00627 -0.00626 2.17329 A27 2.01052 0.00193 -0.00002 0.01002 0.01001 2.02053 A28 2.09311 -0.00007 0.00000 -0.00375 -0.00375 2.08936 A29 1.87771 0.00062 -0.00001 0.00641 0.00640 1.88411 D1 -3.10678 -0.00003 0.00000 -0.00042 -0.00042 -3.10720 D2 -1.03815 0.00003 0.00000 -0.00002 -0.00003 -1.03817 D3 1.09471 -0.00001 0.00000 -0.00040 -0.00041 1.09431 D4 -1.22078 0.00045 -0.00001 0.02088 0.02087 -1.19992 D5 1.96775 0.00038 -0.00003 0.01927 0.01924 1.98699 D6 -3.10221 -0.00009 0.00001 -0.00353 -0.00353 -3.10574 D7 0.03019 0.00015 0.00002 0.00335 0.00337 0.03357 D8 -0.00756 -0.00001 0.00002 -0.00190 -0.00189 -0.00944 D9 3.12484 0.00022 0.00004 0.00498 0.00502 3.12986 D10 3.09302 0.00010 0.00001 0.00264 0.00265 3.09566 D11 -0.03509 0.00006 0.00001 0.00135 0.00136 -0.03373 D12 -0.00200 0.00002 -0.00001 0.00103 0.00103 -0.00097 D13 -3.13011 -0.00002 -0.00001 -0.00025 -0.00026 -3.13036 D14 0.00976 -0.00001 -0.00002 0.00166 0.00164 0.01140 D15 3.13481 0.00004 -0.00003 0.00559 0.00555 3.14036 D16 -3.12217 -0.00026 -0.00004 -0.00558 -0.00562 -3.12779 D17 0.00288 -0.00021 -0.00005 -0.00165 -0.00171 0.00117 D18 -3.12388 -0.00045 -0.00004 -0.01064 -0.01068 -3.13456 D19 0.00810 -0.00020 -0.00002 -0.00344 -0.00346 0.00464 D20 -0.00238 0.00002 0.00001 -0.00052 -0.00050 -0.00288 D21 3.13635 -0.00001 0.00000 -0.00007 -0.00007 3.13628 D22 -3.12752 -0.00001 0.00002 -0.00438 -0.00436 -3.13188 D23 0.01121 -0.00003 0.00002 -0.00394 -0.00393 0.00729 D24 0.00995 -0.00028 -0.00012 -0.00521 -0.00533 0.00462 D25 -3.13298 -0.00006 0.00000 -0.00413 -0.00413 -3.13710 D26 3.13513 -0.00024 -0.00014 -0.00133 -0.00146 3.13367 D27 -0.00779 -0.00002 -0.00001 -0.00024 -0.00025 -0.00805 D28 -0.00718 0.00000 0.00000 -0.00039 -0.00039 -0.00757 D29 3.13877 -0.00002 0.00000 0.00009 0.00009 3.13885 D30 3.13733 0.00003 0.00001 -0.00084 -0.00083 3.13650 D31 0.00009 0.00001 0.00000 -0.00036 -0.00035 -0.00026 D32 0.00947 -0.00002 -0.00001 0.00013 0.00013 0.00959 D33 3.13707 0.00002 -0.00001 0.00146 0.00145 3.13852 D34 -3.13645 -0.00001 0.00000 -0.00035 -0.00034 -3.13680 D35 -0.00886 0.00004 0.00000 0.00098 0.00098 -0.00787 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.047380 0.001800 NO RMS Displacement 0.012956 0.001200 NO Predicted change in Energy=-3.940120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008978 -0.032153 0.004743 2 8 0 0.001707 0.034028 1.427029 3 6 0 1.247314 0.019345 1.983237 4 6 0 2.042314 -1.142978 1.926300 5 6 0 3.305564 -1.131666 2.550842 6 6 0 3.753147 0.014305 3.227804 7 6 0 2.963374 1.145201 3.287373 8 6 0 1.712951 1.137425 2.655448 9 1 0 1.063908 2.007383 2.683803 10 1 0 3.302275 2.032192 3.810645 11 1 0 4.730293 -0.008473 3.704309 12 6 0 4.149700 -2.322077 2.509057 13 8 0 3.845626 -3.368064 1.953417 14 1 0 5.124858 -2.238586 3.025090 15 8 0 1.557391 -2.211027 1.280448 16 1 0 2.226226 -2.930520 1.339246 17 1 0 -1.056550 0.024223 -0.293196 18 1 0 0.538790 0.817093 -0.421450 19 1 0 0.425916 -0.970473 -0.349488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423864 0.000000 3 C 2.344218 1.364229 0.000000 4 C 3.022270 2.408048 1.409348 0.000000 5 C 4.321775 3.679303 2.425571 1.409248 0.000000 6 C 4.954176 4.161308 2.797887 2.441345 1.404228 7 C 4.582215 3.669749 2.431704 2.817203 2.417373 8 C 3.370339 2.377994 1.385203 2.416686 2.774190 9 H 3.533858 2.569413 2.115827 3.384651 3.859576 10 H 5.450762 4.535200 3.407908 3.901277 3.405453 11 H 6.012324 5.248556 3.885100 3.416672 2.149861 12 C 5.367489 4.891611 3.765977 2.484140 1.459928 13 O 5.457436 5.160138 4.269268 2.864206 2.376985 14 H 6.351938 5.827971 4.606414 3.451053 2.181745 15 O 2.971267 2.735308 2.358945 1.339031 2.415581 16 H 3.895840 3.707390 3.174067 1.890440 2.422564 17 H 1.090574 2.019697 3.238821 3.986412 5.334104 18 H 1.096772 2.078105 2.630765 3.407989 4.504133 19 H 1.093187 2.084463 2.663839 2.796732 4.090265 6 7 8 9 10 6 C 0.000000 7 C 1.380657 0.000000 8 C 2.398205 1.401052 0.000000 9 H 3.391209 2.171549 1.085766 0.000000 10 H 2.148222 1.084169 2.158944 2.506127 0.000000 11 H 1.087378 2.151000 3.393751 4.306679 2.492962 12 C 2.476395 3.746352 4.234067 5.319480 4.622977 13 O 3.615665 4.788252 5.033942 6.096462 5.736488 14 H 2.645411 4.023781 4.814062 5.885239 4.709401 15 O 3.683156 4.155575 3.623114 4.473020 5.239411 16 H 3.817085 4.577127 4.306276 5.248019 5.647496 17 H 5.960765 5.498805 4.195694 4.158339 6.314491 18 H 4.928855 4.443155 3.308862 3.366769 5.198456 19 H 4.983700 4.913403 3.889644 4.298315 5.881849 11 12 13 14 15 11 H 0.000000 12 C 2.668048 0.000000 13 O 3.890387 1.222819 0.000000 14 H 2.364408 1.106433 2.015102 0.000000 15 O 4.560006 2.870867 2.650970 3.971316 0.000000 16 H 4.516884 2.332041 1.786367 3.423873 0.984108 17 H 7.033396 6.361036 6.370730 7.371643 3.782246 18 H 5.939035 5.610786 5.838723 6.499832 3.619877 19 H 5.990524 4.885148 4.769300 5.922494 2.340064 16 17 18 19 16 H 0.000000 17 H 4.708714 0.000000 18 H 4.471252 1.786113 0.000000 19 H 3.151939 1.786139 1.792571 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726274 -1.216767 0.599160 2 8 0 2.307200 -0.374141 -0.469366 3 6 0 1.145357 0.300794 -0.233349 4 6 0 -0.080547 -0.390370 -0.157768 5 6 0 -1.263856 0.347934 0.043897 6 6 0 -1.218311 1.747182 0.152925 7 6 0 -0.014066 2.417031 0.067420 8 6 0 1.163351 1.681271 -0.120447 9 1 0 2.127849 2.174286 -0.195072 10 1 0 0.027331 3.497386 0.148298 11 1 0 -2.148332 2.290183 0.303258 12 6 0 -2.548101 -0.341691 0.124654 13 8 0 -2.691345 -1.552651 0.033310 14 1 0 -3.432403 0.304981 0.279633 15 8 0 -0.065013 -1.723316 -0.284328 16 1 0 -0.992335 -2.045402 -0.215016 17 1 0 3.673582 -1.656162 0.284689 18 1 0 2.880970 -0.628361 1.511715 19 1 0 1.995987 -2.008345 0.786623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6858837 1.0111586 0.6549601 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.4450069016 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.63D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000958 0.000455 -0.001195 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.096590129 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000087438 -0.000453371 -0.000290292 2 8 0.000122231 0.000641460 0.000035977 3 6 -0.000171141 -0.000614026 -0.000234698 4 6 0.000991006 0.000020603 0.000135288 5 6 -0.000465101 0.000022367 -0.000109974 6 6 -0.000010122 0.000283789 0.000045057 7 6 -0.000171511 -0.000021116 -0.000120435 8 6 0.000007854 0.000121906 0.000340315 9 1 0.000013340 -0.000007324 -0.000046751 10 1 -0.000033842 0.000039065 0.000003052 11 1 -0.000029794 -0.000103150 -0.000030434 12 6 -0.000091813 -0.000227982 -0.000114290 13 8 0.000315235 -0.000132067 0.000142363 14 1 -0.000009970 -0.000081736 -0.000085399 15 8 -0.000010605 -0.000804086 0.000065815 16 1 -0.000173935 0.001004550 0.000289954 17 1 -0.000019206 0.000029696 0.000035878 18 1 -0.000019681 0.000013128 0.000011026 19 1 -0.000155506 0.000268297 -0.000072451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004550 RMS 0.000290049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196115 RMS 0.000287519 Search for a local minimum. Step number 8 out of a maximum of 93 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 6 5 7 8 DE= -3.08D-05 DEPred=-3.94D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.1213D-01 1.1119D-01 Trust test= 7.81D-01 RLast= 3.71D-02 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.01224 0.01391 0.01560 0.01763 0.02060 Eigenvalues --- 0.02116 0.02129 0.02166 0.02197 0.02213 Eigenvalues --- 0.02258 0.02299 0.04739 0.07998 0.10168 Eigenvalues --- 0.10701 0.13857 0.15668 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.18614 0.22012 Eigenvalues --- 0.22859 0.23611 0.24493 0.24961 0.24999 Eigenvalues --- 0.30349 0.31667 0.33822 0.34055 0.34285 Eigenvalues --- 0.34748 0.35267 0.35333 0.35458 0.36279 Eigenvalues --- 0.41916 0.42297 0.44525 0.45416 0.47227 Eigenvalues --- 0.48340 0.49266 0.51932 0.54927 0.67273 Eigenvalues --- 0.96811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.17320402D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82137 0.17863 Iteration 1 RMS(Cart)= 0.00404867 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69071 0.00030 0.00001 0.00052 0.00053 2.69124 R2 2.06089 0.00001 0.00002 -0.00003 -0.00001 2.06088 R3 2.07260 0.00001 0.00003 -0.00006 -0.00003 2.07257 R4 2.06582 -0.00029 0.00000 -0.00063 -0.00064 2.06519 R5 2.57802 0.00026 -0.00003 0.00046 0.00043 2.57845 R6 2.66328 0.00035 0.00010 0.00041 0.00051 2.66379 R7 2.61765 0.00016 0.00006 0.00010 0.00016 2.61781 R8 2.66309 -0.00036 0.00013 -0.00070 -0.00058 2.66252 R9 2.53040 -0.00026 -0.00006 -0.00022 -0.00029 2.53011 R10 2.65361 0.00010 0.00019 -0.00028 -0.00008 2.65352 R11 2.75886 0.00050 0.00026 0.00065 0.00090 2.75977 R12 2.60906 -0.00002 -0.00008 0.00010 0.00002 2.60909 R13 2.05485 -0.00004 0.00012 -0.00037 -0.00025 2.05460 R14 2.64761 -0.00022 -0.00004 -0.00032 -0.00035 2.64725 R15 2.04878 0.00002 0.00001 0.00001 0.00002 2.04881 R16 2.05180 -0.00002 -0.00002 0.00000 -0.00002 2.05178 R17 2.31079 -0.00002 0.00013 -0.00032 -0.00019 2.31060 R18 2.09085 -0.00006 -0.00026 0.00046 0.00020 2.09105 R19 1.85969 -0.00084 0.00017 -0.00163 -0.00145 1.85824 A1 1.85219 -0.00013 0.00001 -0.00077 -0.00076 1.85144 A2 1.92668 -0.00009 -0.00002 -0.00042 -0.00045 1.92624 A3 1.93969 0.00033 0.00004 0.00162 0.00165 1.94135 A4 1.91087 -0.00003 -0.00005 -0.00030 -0.00036 1.91051 A5 1.91557 -0.00003 -0.00002 -0.00003 -0.00005 1.91552 A6 1.91773 -0.00004 0.00005 -0.00013 -0.00009 1.91764 A7 1.99721 0.00103 0.00002 0.00313 0.00314 2.00035 A8 2.10302 0.00103 0.00002 0.00303 0.00305 2.10606 A9 2.08988 -0.00078 -0.00008 -0.00232 -0.00240 2.08748 A10 2.08940 -0.00025 0.00005 -0.00079 -0.00075 2.08865 A11 2.07274 0.00018 -0.00004 0.00064 0.00060 2.07334 A12 2.06352 0.00026 -0.00012 0.00070 0.00058 2.06410 A13 2.14693 -0.00044 0.00015 -0.00134 -0.00119 2.14573 A14 2.10124 -0.00009 -0.00012 -0.00010 -0.00023 2.10101 A15 2.09332 0.00015 0.00047 -0.00014 0.00033 2.09365 A16 2.08855 -0.00007 -0.00035 0.00026 -0.00009 2.08846 A17 2.10241 0.00006 0.00014 -0.00013 0.00001 2.10242 A18 2.07212 -0.00015 0.00026 -0.00135 -0.00109 2.07104 A19 2.10864 0.00009 -0.00040 0.00148 0.00107 2.10972 A20 2.07890 0.00002 -0.00005 0.00013 0.00008 2.07898 A21 2.10848 0.00002 -0.00002 0.00021 0.00019 2.10867 A22 2.09580 -0.00004 0.00008 -0.00034 -0.00027 2.09553 A23 2.12160 0.00008 0.00003 0.00025 0.00027 2.12187 A24 2.04706 -0.00005 0.00008 -0.00040 -0.00031 2.04674 A25 2.11447 -0.00003 -0.00011 0.00017 0.00006 2.11453 A26 2.17329 0.00048 0.00112 -0.00058 0.00054 2.17383 A27 2.02053 -0.00012 -0.00179 0.00394 0.00215 2.02268 A28 2.08936 -0.00035 0.00067 -0.00336 -0.00270 2.08667 A29 1.88411 -0.00120 -0.00114 -0.00299 -0.00413 1.87998 D1 -3.10720 0.00009 0.00008 0.00145 0.00153 -3.10567 D2 -1.03817 -0.00007 0.00000 0.00042 0.00043 -1.03775 D3 1.09431 0.00004 0.00007 0.00107 0.00114 1.09544 D4 -1.19992 -0.00014 -0.00373 0.00454 0.00081 -1.19911 D5 1.98699 -0.00005 -0.00344 0.00686 0.00343 1.99042 D6 -3.10574 0.00003 0.00063 -0.00105 -0.00042 -3.10615 D7 0.03357 -0.00009 -0.00060 -0.00236 -0.00296 0.03060 D8 -0.00944 -0.00008 0.00034 -0.00342 -0.00308 -0.01253 D9 3.12986 -0.00019 -0.00090 -0.00473 -0.00563 3.12423 D10 3.09566 0.00002 -0.00047 0.00109 0.00062 3.09629 D11 -0.03373 -0.00003 -0.00024 -0.00095 -0.00119 -0.03492 D12 -0.00097 0.00008 -0.00018 0.00330 0.00312 0.00215 D13 -3.13036 0.00003 0.00005 0.00126 0.00130 -3.12906 D14 0.01140 0.00002 -0.00029 0.00116 0.00087 0.01227 D15 3.14036 0.00001 -0.00099 0.00240 0.00141 -3.14141 D16 -3.12779 0.00014 0.00100 0.00254 0.00354 -3.12425 D17 0.00117 0.00013 0.00031 0.00378 0.00408 0.00526 D18 -3.13456 0.00005 0.00191 -0.00352 -0.00161 -3.13618 D19 0.00464 -0.00008 0.00062 -0.00489 -0.00427 0.00037 D20 -0.00288 0.00004 0.00009 0.00131 0.00140 -0.00148 D21 3.13628 -0.00001 0.00001 -0.00049 -0.00048 3.13581 D22 -3.13188 0.00005 0.00078 0.00008 0.00086 -3.13102 D23 0.00729 -0.00001 0.00070 -0.00172 -0.00102 0.00627 D24 0.00462 -0.00001 0.00095 -0.00320 -0.00225 0.00236 D25 -3.13710 -0.00004 0.00074 -0.00566 -0.00492 3.14116 D26 3.13367 -0.00002 0.00026 -0.00198 -0.00171 3.13196 D27 -0.00805 -0.00005 0.00005 -0.00443 -0.00439 -0.01243 D28 -0.00757 -0.00004 0.00007 -0.00150 -0.00143 -0.00901 D29 3.13885 -0.00004 -0.00002 -0.00152 -0.00153 3.13732 D30 3.13650 0.00002 0.00015 0.00034 0.00049 3.13699 D31 -0.00026 0.00001 0.00006 0.00033 0.00039 0.00013 D32 0.00959 -0.00002 -0.00002 -0.00082 -0.00084 0.00876 D33 3.13852 0.00003 -0.00026 0.00130 0.00104 3.13956 D34 -3.13680 -0.00002 0.00006 -0.00080 -0.00074 -3.13753 D35 -0.00787 0.00003 -0.00018 0.00132 0.00114 -0.00673 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.015925 0.001800 NO RMS Displacement 0.004047 0.001200 NO Predicted change in Energy=-1.139596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012045 -0.030179 0.001903 2 8 0 0.002963 0.036770 1.424394 3 6 0 1.248595 0.018850 1.981006 4 6 0 2.043900 -1.143696 1.926309 5 6 0 3.306475 -1.132225 2.551525 6 6 0 3.753373 0.014065 3.228308 7 6 0 2.962681 1.144314 3.288250 8 6 0 1.712885 1.136218 2.655501 9 1 0 1.063582 2.005986 2.683310 10 1 0 3.300299 2.031193 3.812567 11 1 0 4.730021 -0.009619 3.705486 12 6 0 4.151496 -2.322614 2.510327 13 8 0 3.847995 -3.369655 1.956584 14 1 0 5.128887 -2.239298 3.022373 15 8 0 1.559084 -2.213910 1.284289 16 1 0 2.231022 -2.929259 1.345352 17 1 0 -1.060402 0.030867 -0.292316 18 1 0 0.537524 0.817078 -0.425889 19 1 0 0.417489 -0.969706 -0.354623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424145 0.000000 3 C 2.347012 1.364455 0.000000 4 C 3.028229 2.410569 1.409616 0.000000 5 C 4.327546 3.681055 2.425971 1.408944 0.000000 6 C 4.958832 4.161754 2.798159 2.440883 1.404184 7 C 4.585685 3.668861 2.431799 2.816741 2.417351 8 C 3.373047 2.376603 1.385287 2.416465 2.774198 9 H 3.534527 2.566630 2.115696 3.384460 3.859573 10 H 5.453626 4.533599 3.407877 3.900825 3.405507 11 H 6.016988 5.248867 3.885224 3.415677 2.149036 12 C 5.374246 4.894514 3.766891 2.484529 1.460405 13 O 5.465600 5.164419 4.270766 2.865408 2.377665 14 H 6.358665 5.831733 4.608724 3.452368 2.183688 15 O 2.980209 2.739836 2.359457 1.338878 2.414395 16 H 3.903956 3.710502 3.171840 1.886998 2.416772 17 H 1.090570 2.019374 3.240309 3.992316 5.339459 18 H 1.096757 2.078024 2.633616 3.412718 4.509088 19 H 1.092850 2.085600 2.668922 2.806802 4.101018 6 7 8 9 10 6 C 0.000000 7 C 1.380669 0.000000 8 C 2.398109 1.400867 0.000000 9 H 3.391128 2.171407 1.085755 0.000000 10 H 2.148358 1.084181 2.158626 2.505745 0.000000 11 H 1.087245 2.151543 3.393895 4.307004 2.494090 12 C 2.476705 3.746736 4.234550 5.319954 4.623419 13 O 3.616047 4.788844 5.034885 6.097426 5.737056 14 H 2.648035 4.026408 4.816406 5.887623 4.712243 15 O 3.682117 4.154950 3.623153 4.473288 5.238790 16 H 3.811330 4.572108 4.302681 5.244968 5.642393 17 H 5.963849 5.499583 4.195539 4.155328 6.314038 18 H 4.933525 4.447843 3.313350 3.370068 5.203029 19 H 4.993328 4.921139 3.895358 4.301304 5.889097 11 12 13 14 15 11 H 0.000000 12 C 2.667029 0.000000 13 O 3.889277 1.222718 0.000000 14 H 2.365841 1.106538 2.013529 0.000000 15 O 4.558063 2.869771 2.650818 3.970525 0.000000 16 H 4.509937 2.326672 1.783859 3.418489 0.983338 17 H 7.036551 6.368481 6.380709 7.378896 3.792943 18 H 5.943797 5.616033 5.845009 6.504810 3.627008 19 H 6.000349 4.897051 4.782238 5.934074 2.353150 16 17 18 19 16 H 0.000000 17 H 4.719934 0.000000 18 H 4.476637 1.785872 0.000000 19 H 3.165228 1.785830 1.792229 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732027 -1.217219 0.598515 2 8 0 2.308991 -0.372634 -0.467273 3 6 0 1.145282 0.299748 -0.231857 4 6 0 -0.081475 -0.390540 -0.157118 5 6 0 -1.264415 0.347777 0.044531 6 6 0 -1.218354 1.746973 0.153453 7 6 0 -0.014060 2.416528 0.066163 8 6 0 1.162996 1.680531 -0.121651 9 1 0 2.127606 2.173240 -0.196686 10 1 0 0.027764 3.496993 0.145516 11 1 0 -2.148701 2.289275 0.303330 12 6 0 -2.549316 -0.341535 0.126155 13 8 0 -2.693950 -1.552117 0.033354 14 1 0 -3.434259 0.303262 0.285962 15 8 0 -0.068160 -1.723001 -0.287366 16 1 0 -0.996306 -2.039893 -0.216111 17 1 0 3.681159 -1.650942 0.281695 18 1 0 2.885225 -0.630689 1.512511 19 1 0 2.006340 -2.012805 0.784912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6868310 1.0092365 0.6542746 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.2952327131 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.62D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000137 -0.000001 Ang= -0.02 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(RM062X) = -535.096599527 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000018732 -0.000110629 0.000088439 2 8 0.000196478 0.000130232 -0.000027920 3 6 -0.000154055 -0.000315737 -0.000186695 4 6 0.000178063 0.000220995 0.000096262 5 6 -0.000090309 0.000003572 0.000047710 6 6 -0.000022477 0.000169565 0.000088457 7 6 -0.000016985 0.000005623 -0.000000315 8 6 0.000072918 0.000125484 0.000083378 9 1 0.000007705 -0.000008994 -0.000014840 10 1 -0.000001074 0.000021064 0.000002060 11 1 0.000053076 0.000036382 0.000015299 12 6 0.000253982 -0.000057060 -0.000175477 13 8 -0.000066379 -0.000206208 -0.000008083 14 1 -0.000227432 0.000232540 0.000081612 15 8 -0.000232376 -0.000139570 -0.000181818 16 1 0.000005402 -0.000036937 0.000026189 17 1 -0.000003453 -0.000007723 0.000024256 18 1 0.000018431 -0.000012860 -0.000018202 19 1 0.000047219 -0.000049739 0.000059690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315737 RMS 0.000117150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390878 RMS 0.000103552 Search for a local minimum. Step number 9 out of a maximum of 93 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 6 5 7 8 9 DE= -9.40D-06 DEPred=-1.14D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 2.1213D-01 4.8771D-02 Trust test= 8.25D-01 RLast= 1.63D-02 DXMaxT set to 1.26D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.01145 0.01236 0.01400 0.01762 0.02063 Eigenvalues --- 0.02117 0.02124 0.02162 0.02197 0.02211 Eigenvalues --- 0.02258 0.02423 0.04801 0.08102 0.10168 Eigenvalues --- 0.10718 0.15510 0.15871 0.15999 0.16000 Eigenvalues --- 0.16000 0.16118 0.17428 0.18471 0.22039 Eigenvalues --- 0.23156 0.23717 0.24477 0.24854 0.25033 Eigenvalues --- 0.30806 0.31436 0.33301 0.34062 0.34395 Eigenvalues --- 0.34746 0.35332 0.35443 0.35459 0.35798 Eigenvalues --- 0.41948 0.42880 0.44280 0.45420 0.47341 Eigenvalues --- 0.48321 0.49275 0.52380 0.57685 0.66549 Eigenvalues --- 0.97526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.65858922D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88122 0.11784 0.00094 Iteration 1 RMS(Cart)= 0.00463932 RMS(Int)= 0.00001435 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69124 -0.00017 -0.00006 -0.00013 -0.00019 2.69105 R2 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06086 R3 2.07257 0.00002 0.00000 0.00003 0.00003 2.07260 R4 2.06519 0.00003 0.00008 -0.00019 -0.00012 2.06507 R5 2.57845 -0.00028 -0.00005 -0.00030 -0.00035 2.57810 R6 2.66379 -0.00017 -0.00006 -0.00015 -0.00021 2.66357 R7 2.61781 0.00017 -0.00002 0.00035 0.00033 2.61815 R8 2.66252 -0.00002 0.00007 -0.00035 -0.00028 2.66224 R9 2.53011 0.00031 0.00003 0.00028 0.00032 2.53043 R10 2.65352 0.00022 0.00001 0.00032 0.00033 2.65385 R11 2.75977 0.00002 -0.00011 0.00011 0.00000 2.75977 R12 2.60909 -0.00006 0.00000 -0.00007 -0.00007 2.60902 R13 2.05460 0.00006 0.00003 0.00003 0.00006 2.05465 R14 2.64725 -0.00007 0.00004 -0.00022 -0.00018 2.64708 R15 2.04881 0.00002 0.00000 0.00004 0.00004 2.04884 R16 2.05178 -0.00002 0.00000 -0.00004 -0.00004 2.05174 R17 2.31060 0.00021 0.00002 0.00017 0.00019 2.31079 R18 2.09105 -0.00016 -0.00003 -0.00032 -0.00034 2.09071 R19 1.85824 0.00003 0.00017 -0.00041 -0.00024 1.85800 A1 1.85144 -0.00002 0.00009 -0.00040 -0.00031 1.85113 A2 1.92624 0.00002 0.00005 -0.00006 0.00000 1.92623 A3 1.94135 -0.00011 -0.00020 0.00004 -0.00016 1.94119 A4 1.91051 0.00002 0.00004 0.00005 0.00009 1.91061 A5 1.91552 0.00006 0.00001 0.00034 0.00034 1.91586 A6 1.91764 0.00002 0.00001 0.00002 0.00003 1.91767 A7 2.00035 -0.00013 -0.00037 0.00080 0.00043 2.00078 A8 2.10606 -0.00009 -0.00036 0.00092 0.00056 2.10662 A9 2.08748 0.00000 0.00028 -0.00091 -0.00063 2.08685 A10 2.08865 0.00009 0.00009 -0.00005 0.00004 2.08869 A11 2.07334 -0.00008 -0.00007 -0.00009 -0.00016 2.07318 A12 2.06410 -0.00016 -0.00007 0.00007 0.00000 2.06410 A13 2.14573 0.00025 0.00014 0.00002 0.00016 2.14589 A14 2.10101 0.00002 0.00003 0.00015 0.00017 2.10119 A15 2.09365 0.00009 -0.00004 -0.00010 -0.00014 2.09351 A16 2.08846 -0.00012 0.00001 -0.00004 -0.00003 2.08843 A17 2.10242 0.00002 0.00000 -0.00001 -0.00001 2.10241 A18 2.07104 0.00001 0.00013 -0.00031 -0.00018 2.07086 A19 2.10972 -0.00003 -0.00013 0.00032 0.00019 2.10991 A20 2.07898 -0.00006 -0.00001 -0.00019 -0.00019 2.07878 A21 2.10867 0.00002 -0.00002 0.00016 0.00014 2.10880 A22 2.09553 0.00004 0.00003 0.00002 0.00005 2.09559 A23 2.12187 0.00001 -0.00003 0.00016 0.00013 2.12200 A24 2.04674 0.00000 0.00004 -0.00015 -0.00011 2.04663 A25 2.11453 -0.00001 -0.00001 -0.00002 -0.00002 2.11450 A26 2.17383 0.00021 -0.00006 0.00053 0.00047 2.17430 A27 2.02268 -0.00039 -0.00026 -0.00070 -0.00097 2.02171 A28 2.08667 0.00018 0.00032 0.00018 0.00050 2.08717 A29 1.87998 0.00003 0.00048 -0.00130 -0.00082 1.87916 D1 -3.10567 -0.00001 -0.00018 0.00050 0.00032 -3.10535 D2 -1.03775 0.00002 -0.00005 0.00030 0.00025 -1.03750 D3 1.09544 -0.00001 -0.00013 0.00032 0.00018 1.09563 D4 -1.19911 0.00019 -0.00012 0.00891 0.00879 -1.19032 D5 1.99042 0.00019 -0.00042 0.00980 0.00937 1.99979 D6 -3.10615 0.00000 0.00005 -0.00029 -0.00024 -3.10639 D7 0.03060 0.00001 0.00035 -0.00097 -0.00062 0.02998 D8 -0.01253 0.00000 0.00037 -0.00121 -0.00084 -0.01337 D9 3.12423 0.00001 0.00066 -0.00189 -0.00123 3.12300 D10 3.09629 -0.00002 -0.00008 -0.00043 -0.00051 3.09578 D11 -0.03492 0.00000 0.00014 -0.00040 -0.00026 -0.03518 D12 0.00215 -0.00002 -0.00037 0.00043 0.00005 0.00220 D13 -3.12906 0.00000 -0.00015 0.00046 0.00030 -3.12876 D14 0.01227 0.00001 -0.00011 0.00101 0.00091 0.01318 D15 -3.14141 0.00002 -0.00017 0.00178 0.00161 -3.13980 D16 -3.12425 0.00001 -0.00042 0.00173 0.00131 -3.12294 D17 0.00526 0.00001 -0.00048 0.00250 0.00201 0.00727 D18 -3.13618 0.00001 0.00020 -0.00034 -0.00013 -3.13631 D19 0.00037 0.00002 0.00051 -0.00105 -0.00054 -0.00017 D20 -0.00148 -0.00001 -0.00017 -0.00001 -0.00018 -0.00165 D21 3.13581 0.00000 0.00006 -0.00007 -0.00002 3.13579 D22 -3.13102 -0.00002 -0.00010 -0.00078 -0.00088 -3.13190 D23 0.00627 -0.00001 0.00012 -0.00084 -0.00072 0.00555 D24 0.00236 -0.00007 0.00027 -0.00123 -0.00096 0.00141 D25 3.14116 0.00007 0.00059 -0.00018 0.00041 3.14157 D26 3.13196 -0.00006 0.00021 -0.00046 -0.00026 3.13170 D27 -0.01243 0.00008 0.00052 0.00059 0.00111 -0.01132 D28 -0.00901 0.00000 0.00017 -0.00079 -0.00062 -0.00962 D29 3.13732 0.00000 0.00018 -0.00048 -0.00030 3.13702 D30 3.13699 -0.00002 -0.00006 -0.00072 -0.00078 3.13621 D31 0.00013 -0.00001 -0.00005 -0.00041 -0.00046 -0.00033 D32 0.00876 0.00002 0.00010 0.00058 0.00068 0.00944 D33 3.13956 0.00000 -0.00013 0.00055 0.00042 3.13999 D34 -3.13753 0.00001 0.00009 0.00028 0.00037 -3.13717 D35 -0.00673 -0.00001 -0.00014 0.00025 0.00011 -0.00662 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.018856 0.001800 NO RMS Displacement 0.004638 0.001200 NO Predicted change in Energy=-2.414509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011431 -0.034393 0.001758 2 8 0 0.004136 0.042105 1.423660 3 6 0 1.249348 0.021851 1.980681 4 6 0 2.043650 -1.141210 1.925270 5 6 0 3.305826 -1.131122 2.550981 6 6 0 3.753027 0.013966 3.229959 7 6 0 2.962904 1.144490 3.291344 8 6 0 1.713877 1.138076 2.657264 9 1 0 1.065069 2.008164 2.685709 10 1 0 3.300466 2.030327 3.817496 11 1 0 4.729533 -0.011147 3.707426 12 6 0 4.150754 -2.321491 2.507348 13 8 0 3.847440 -3.367853 1.951996 14 1 0 5.127398 -2.238589 3.020495 15 8 0 1.557947 -2.210737 1.282426 16 1 0 2.229746 -2.926053 1.343365 17 1 0 -1.059577 0.030188 -0.292425 18 1 0 0.542467 0.807100 -0.431830 19 1 0 0.413244 -0.978492 -0.348265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424043 0.000000 3 C 2.347097 1.364271 0.000000 4 C 3.024616 2.410698 1.409503 0.000000 5 C 4.324991 3.680825 2.425632 1.408795 0.000000 6 C 4.959311 4.161453 2.798065 2.441027 1.404359 7 C 4.588879 3.668489 2.431961 2.817022 2.417466 8 C 3.376845 2.376163 1.385464 2.416549 2.773960 9 H 3.540408 2.565880 2.115766 3.384442 3.859308 10 H 5.458167 4.533131 3.408072 3.901122 3.405708 11 H 6.017413 5.248600 3.885155 3.415712 2.149104 12 C 5.369598 4.894426 3.766535 2.484304 1.460406 13 O 5.459512 5.165069 4.270948 2.865713 2.378044 14 H 6.354432 5.830888 4.607610 3.451559 2.182899 15 O 2.973135 2.740359 2.359500 1.339046 2.414515 16 H 3.896727 3.710761 3.171355 1.886507 2.416209 17 H 1.090562 2.019053 3.240095 3.990033 5.337635 18 H 1.096773 2.077946 2.633725 3.406667 4.504444 19 H 1.092789 2.085355 2.669035 2.802439 4.098287 6 7 8 9 10 6 C 0.000000 7 C 1.380633 0.000000 8 C 2.397860 1.400774 0.000000 9 H 3.390893 2.171291 1.085733 0.000000 10 H 2.148424 1.084201 2.158591 2.505680 0.000000 11 H 1.087276 2.151650 3.393779 4.306950 2.494387 12 C 2.476835 3.746821 4.234318 5.319698 4.623614 13 O 3.616463 4.789311 5.035165 6.097662 5.737562 14 H 2.647031 4.025372 4.815176 5.886383 4.711320 15 O 3.682466 4.155383 3.623401 4.473394 5.239234 16 H 3.810949 4.571813 4.302278 5.244508 5.642116 17 H 5.963943 5.501403 4.197634 4.158822 6.316802 18 H 4.934111 4.453580 3.320278 3.381526 5.211489 19 H 4.994278 4.924894 3.899322 4.306970 5.894287 11 12 13 14 15 11 H 0.000000 12 C 2.666995 0.000000 13 O 3.889357 1.222820 0.000000 14 H 2.364671 1.106357 2.013758 0.000000 15 O 4.558264 2.869730 2.651230 3.970219 0.000000 16 H 4.509368 2.326075 1.783971 3.417859 0.983212 17 H 7.036641 6.365271 6.376749 7.375734 3.788579 18 H 5.944282 5.607725 5.834013 6.497411 3.616243 19 H 6.001228 4.891539 4.774301 5.929556 2.342632 16 17 18 19 16 H 0.000000 17 H 4.715381 0.000000 18 H 4.464824 1.785938 0.000000 19 H 3.155041 1.785988 1.792211 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728604 -1.221007 0.596343 2 8 0 2.310610 -0.367966 -0.464554 3 6 0 1.145567 0.302078 -0.230138 4 6 0 -0.080285 -0.389754 -0.156961 5 6 0 -1.264101 0.347052 0.044034 6 6 0 -1.220057 1.746501 0.152790 7 6 0 -0.016672 2.417698 0.066151 8 6 0 1.161384 1.683072 -0.120062 9 1 0 2.125466 2.176903 -0.194177 10 1 0 0.023720 3.498268 0.145076 11 1 0 -2.151364 2.287358 0.302157 12 6 0 -2.547991 -0.344094 0.126069 13 8 0 -2.691518 -1.554910 0.033259 14 1 0 -3.433166 0.300312 0.284909 15 8 0 -0.065208 -1.722239 -0.288482 16 1 0 -0.993128 -2.039573 -0.217994 17 1 0 3.679701 -1.651237 0.280684 18 1 0 2.876587 -0.641952 1.515967 19 1 0 2.002415 -2.018438 0.772240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6852423 1.0103884 0.6543665 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.3394452412 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.63D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 0.000161 -0.000333 Ang= -0.06 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(RM062X) = -535.096602784 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000052632 -0.000123199 -0.000029794 2 8 0.000165035 0.000154205 0.000026384 3 6 -0.000164191 -0.000154980 -0.000079308 4 6 0.000064307 0.000270486 0.000099184 5 6 0.000003057 0.000049271 -0.000000905 6 6 0.000022127 0.000007154 0.000031294 7 6 -0.000001485 -0.000010769 -0.000011825 8 6 -0.000013677 0.000040114 0.000044233 9 1 -0.000002470 -0.000003906 -0.000023746 10 1 0.000002452 0.000008487 -0.000013158 11 1 0.000026956 0.000044189 0.000013886 12 6 0.000117425 -0.000157927 -0.000043625 13 8 -0.000041052 0.000007650 0.000040952 14 1 -0.000069459 0.000160495 0.000053043 15 8 -0.000096520 -0.000092399 -0.000040000 16 1 0.000048351 -0.000205186 -0.000040817 17 1 0.000002642 -0.000003417 -0.000005097 18 1 -0.000000330 -0.000014736 -0.000010703 19 1 -0.000010535 0.000024468 -0.000009997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270486 RMS 0.000080658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303381 RMS 0.000070675 Search for a local minimum. Step number 10 out of a maximum of 93 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 6 5 7 8 9 10 DE= -3.26D-06 DEPred=-2.41D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.1213D-01 4.1136D-02 Trust test= 1.35D+00 RLast= 1.37D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00764 0.01251 0.01403 0.01776 0.02061 Eigenvalues --- 0.02113 0.02119 0.02162 0.02197 0.02211 Eigenvalues --- 0.02257 0.02491 0.04904 0.08109 0.10168 Eigenvalues --- 0.10741 0.15196 0.15905 0.16000 0.16000 Eigenvalues --- 0.16003 0.16185 0.16315 0.20220 0.22021 Eigenvalues --- 0.23155 0.24083 0.24351 0.24964 0.26169 Eigenvalues --- 0.30382 0.31503 0.33297 0.34061 0.34273 Eigenvalues --- 0.34746 0.35331 0.35375 0.35460 0.35996 Eigenvalues --- 0.41983 0.43128 0.44543 0.45715 0.48046 Eigenvalues --- 0.48321 0.49308 0.54041 0.58911 0.67102 Eigenvalues --- 0.97757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.34088430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30919 -0.26348 -0.04656 0.00084 Iteration 1 RMS(Cart)= 0.00370322 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69105 0.00004 -0.00003 0.00013 0.00010 2.69115 R2 2.06086 0.00000 0.00000 -0.00001 -0.00002 2.06085 R3 2.07260 0.00000 0.00001 0.00001 0.00001 2.07262 R4 2.06507 -0.00004 -0.00006 -0.00024 -0.00031 2.06476 R5 2.57810 -0.00009 -0.00009 -0.00024 -0.00033 2.57777 R6 2.66357 0.00005 -0.00004 0.00015 0.00011 2.66369 R7 2.61815 0.00006 0.00011 0.00023 0.00034 2.61848 R8 2.66224 0.00008 -0.00011 0.00010 -0.00001 2.66223 R9 2.53043 0.00030 0.00008 0.00068 0.00077 2.53120 R10 2.65385 0.00003 0.00010 0.00007 0.00017 2.65403 R11 2.75977 0.00001 0.00004 -0.00008 -0.00004 2.75973 R12 2.60902 -0.00005 -0.00002 -0.00012 -0.00015 2.60887 R13 2.05465 0.00003 0.00001 0.00008 0.00009 2.05474 R14 2.64708 -0.00001 -0.00007 -0.00007 -0.00014 2.64694 R15 2.04884 0.00000 0.00001 0.00000 0.00001 2.04885 R16 2.05174 -0.00001 -0.00001 -0.00003 -0.00005 2.05169 R17 2.31079 0.00000 0.00005 0.00006 0.00011 2.31091 R18 2.09071 -0.00003 -0.00010 -0.00015 -0.00025 2.09047 R19 1.85800 0.00017 -0.00014 0.00027 0.00013 1.85813 A1 1.85113 -0.00001 -0.00013 -0.00025 -0.00038 1.85074 A2 1.92623 -0.00002 -0.00002 -0.00020 -0.00022 1.92602 A3 1.94119 0.00005 0.00003 0.00054 0.00057 1.94176 A4 1.91061 -0.00001 0.00001 -0.00018 -0.00016 1.91044 A5 1.91586 0.00000 0.00010 0.00016 0.00027 1.91613 A6 1.91767 -0.00001 0.00001 -0.00009 -0.00008 1.91759 A7 2.00078 0.00020 0.00028 0.00148 0.00176 2.00254 A8 2.10662 0.00018 0.00031 0.00138 0.00169 2.10831 A9 2.08685 -0.00015 -0.00030 -0.00117 -0.00147 2.08538 A10 2.08869 -0.00003 -0.00002 -0.00024 -0.00026 2.08843 A11 2.07318 -0.00004 -0.00002 -0.00016 -0.00018 2.07300 A12 2.06410 0.00000 0.00003 0.00027 0.00030 2.06440 A13 2.14589 0.00004 0.00000 -0.00012 -0.00012 2.14577 A14 2.10119 0.00004 0.00004 0.00031 0.00035 2.10154 A15 2.09351 0.00010 -0.00003 0.00015 0.00012 2.09364 A16 2.08843 -0.00014 -0.00001 -0.00047 -0.00048 2.08795 A17 2.10241 -0.00001 0.00000 -0.00019 -0.00019 2.10223 A18 2.07086 0.00003 -0.00010 0.00013 0.00002 2.07088 A19 2.10991 -0.00002 0.00011 0.00006 0.00016 2.11007 A20 2.07878 0.00001 -0.00006 -0.00002 -0.00008 2.07870 A21 2.10880 -0.00002 0.00005 -0.00003 0.00002 2.10883 A22 2.09559 0.00001 0.00001 0.00005 0.00005 2.09564 A23 2.12200 0.00004 0.00005 0.00028 0.00033 2.12233 A24 2.04663 -0.00002 -0.00005 -0.00023 -0.00028 2.04635 A25 2.11450 -0.00001 0.00000 -0.00004 -0.00005 2.11445 A26 2.17430 0.00006 0.00018 0.00009 0.00026 2.17457 A27 2.02171 -0.00020 -0.00021 -0.00103 -0.00124 2.02047 A28 2.08717 0.00014 0.00003 0.00094 0.00098 2.08815 A29 1.87916 0.00023 -0.00045 0.00150 0.00105 1.88021 D1 -3.10535 0.00002 0.00017 0.00092 0.00109 -3.10427 D2 -1.03750 -0.00001 0.00010 0.00046 0.00056 -1.03694 D3 1.09563 0.00000 0.00011 0.00058 0.00069 1.09631 D4 -1.19032 0.00002 0.00274 0.00462 0.00736 -1.18296 D5 1.99979 0.00003 0.00304 0.00537 0.00841 2.00820 D6 -3.10639 0.00000 -0.00009 -0.00045 -0.00054 -3.10693 D7 0.02998 -0.00001 -0.00033 -0.00103 -0.00136 0.02862 D8 -0.01337 -0.00001 -0.00040 -0.00123 -0.00163 -0.01499 D9 3.12300 -0.00002 -0.00064 -0.00180 -0.00244 3.12056 D10 3.09578 0.00001 -0.00013 0.00021 0.00008 3.09586 D11 -0.03518 0.00000 -0.00014 -0.00026 -0.00039 -0.03557 D12 0.00220 0.00001 0.00016 0.00091 0.00107 0.00327 D13 -3.12876 0.00000 0.00015 0.00044 0.00060 -3.12816 D14 0.01318 0.00000 0.00032 0.00066 0.00097 0.01415 D15 -3.13980 -0.00001 0.00056 0.00005 0.00061 -3.13919 D16 -3.12294 0.00001 0.00057 0.00126 0.00183 -3.12110 D17 0.00727 0.00000 0.00081 0.00066 0.00147 0.00874 D18 -3.13631 0.00000 -0.00011 -0.00098 -0.00109 -3.13740 D19 -0.00017 -0.00001 -0.00036 -0.00159 -0.00195 -0.00212 D20 -0.00165 0.00000 0.00001 0.00027 0.00028 -0.00137 D21 3.13579 0.00000 -0.00003 -0.00004 -0.00007 3.13572 D22 -3.13190 0.00002 -0.00023 0.00087 0.00064 -3.13125 D23 0.00555 0.00001 -0.00027 0.00056 0.00029 0.00584 D24 0.00141 -0.00002 -0.00039 -0.00132 -0.00171 -0.00031 D25 3.14157 0.00002 -0.00009 -0.00104 -0.00114 3.14043 D26 3.13170 -0.00004 -0.00016 -0.00191 -0.00207 3.12963 D27 -0.01132 0.00001 0.00014 -0.00164 -0.00150 -0.01282 D28 -0.00962 -0.00001 -0.00026 -0.00061 -0.00087 -0.01049 D29 3.13702 0.00000 -0.00016 -0.00042 -0.00058 3.13644 D30 3.13621 0.00000 -0.00022 -0.00030 -0.00051 3.13570 D31 -0.00033 0.00000 -0.00012 -0.00010 -0.00023 -0.00055 D32 0.00944 0.00000 0.00017 0.00002 0.00020 0.00964 D33 3.13999 0.00001 0.00018 0.00051 0.00069 3.14067 D34 -3.13717 0.00000 0.00008 -0.00017 -0.00009 -3.13725 D35 -0.00662 0.00000 0.00009 0.00031 0.00040 -0.00622 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014440 0.001800 NO RMS Displacement 0.003704 0.001200 NO Predicted change in Energy=-1.365534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012431 -0.036679 0.000756 2 8 0 0.005657 0.047230 1.422262 3 6 0 1.250449 0.023738 1.979664 4 6 0 2.044222 -1.139751 1.924154 5 6 0 3.306068 -1.130311 2.550530 6 6 0 3.753275 0.013837 3.231273 7 6 0 2.963096 1.144154 3.294003 8 6 0 1.714754 1.138770 2.658731 9 1 0 1.066151 2.008965 2.687626 10 1 0 3.300221 2.029132 3.821889 11 1 0 4.729597 -0.012132 3.709177 12 6 0 4.151035 -2.320607 2.506396 13 8 0 3.847602 -3.367266 1.951538 14 1 0 5.127449 -2.236449 3.019494 15 8 0 1.558064 -2.209613 1.281364 16 1 0 2.229569 -2.925413 1.340955 17 1 0 -1.060683 0.032861 -0.291884 18 1 0 0.545624 0.799459 -0.437851 19 1 0 0.406104 -0.984743 -0.345418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424095 0.000000 3 C 2.348317 1.364096 0.000000 4 C 3.024243 2.411756 1.409562 0.000000 5 C 4.325484 3.681346 2.425549 1.408791 0.000000 6 C 4.961787 4.161524 2.798350 2.441349 1.404450 7 C 4.592777 3.667847 2.432278 2.817275 2.417348 8 C 3.380781 2.375148 1.385642 2.416569 2.773574 9 H 3.545034 2.564020 2.115727 3.384365 3.858896 10 H 5.462810 4.532140 3.408366 3.901378 3.405653 11 H 6.019952 5.248725 3.885482 3.416002 2.149238 12 C 5.369265 4.895524 3.766537 2.484369 1.460384 13 O 5.458774 5.167152 4.271406 2.866139 2.378238 14 H 6.353750 5.830874 4.606607 3.450914 2.181948 15 O 2.971204 2.742838 2.360108 1.339452 2.414786 16 H 3.894545 3.713355 3.172400 1.887608 2.417501 17 H 1.090553 2.018807 3.240578 3.990774 5.338614 18 H 1.096781 2.077843 2.634938 3.403733 4.502720 19 H 1.092627 2.085669 2.671321 2.803286 4.100913 6 7 8 9 10 6 C 0.000000 7 C 1.380556 0.000000 8 C 2.397675 1.400698 0.000000 9 H 3.390682 2.171173 1.085708 0.000000 10 H 2.148372 1.084206 2.158561 2.505599 0.000000 11 H 1.087323 2.151719 3.393713 4.306883 2.494510 12 C 2.476547 3.746477 4.233906 5.319262 4.623271 13 O 3.616417 4.789308 5.035227 6.097717 5.737503 14 H 2.645182 4.023463 4.813391 5.884541 4.709329 15 O 3.683045 4.156029 3.623997 4.473919 5.239879 16 H 3.812371 4.573165 4.303388 5.245489 5.643478 17 H 5.965500 5.503122 4.199073 4.160034 6.318679 18 H 4.936466 4.459789 3.327284 3.391528 5.219702 19 H 4.999343 4.931104 3.904712 4.312459 5.901338 11 12 13 14 15 11 H 0.000000 12 C 2.666547 0.000000 13 O 3.888975 1.222879 0.000000 14 H 2.362527 1.106226 2.014270 0.000000 15 O 4.558708 2.869934 2.651656 3.970179 0.000000 16 H 4.510634 2.327246 1.784958 3.419046 0.983281 17 H 7.038313 6.366411 6.378485 7.376176 3.789675 18 H 5.946608 5.603784 5.828708 6.493311 3.610436 19 H 6.006521 4.893044 4.774550 5.931315 2.339602 16 17 18 19 16 H 0.000000 17 H 4.716281 0.000000 18 H 4.458082 1.785833 0.000000 19 H 3.151996 1.786014 1.792034 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729090 -1.222919 0.594079 2 8 0 2.312570 -0.362984 -0.461889 3 6 0 1.145582 0.303667 -0.228497 4 6 0 -0.079588 -0.389585 -0.156208 5 6 0 -1.264179 0.346036 0.044535 6 6 0 -1.222117 1.745676 0.152782 7 6 0 -0.019668 2.418312 0.065521 8 6 0 1.159250 1.684965 -0.119710 9 1 0 2.122755 2.179891 -0.193648 10 1 0 0.019352 3.499007 0.143483 11 1 0 -2.154224 2.285315 0.301906 12 6 0 -2.547442 -0.346239 0.126472 13 8 0 -2.690389 -1.557063 0.032111 14 1 0 -3.432175 0.298325 0.286228 15 8 0 -0.063471 -1.722317 -0.289243 16 1 0 -0.990780 -2.041536 -0.218272 17 1 0 3.682693 -1.647586 0.278478 18 1 0 2.872187 -0.650219 1.518453 19 1 0 2.004949 -2.023764 0.761711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6843975 1.0104691 0.6541258 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.2888659872 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.63D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 0.000059 -0.000413 Ang= -0.06 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(RM062X) = -535.096603411 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0082 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000017982 0.000011145 0.000021887 2 8 0.000050160 -0.000024989 -0.000002710 3 6 -0.000091397 -0.000024080 -0.000035577 4 6 -0.000056921 0.000034568 0.000035201 5 6 0.000005113 0.000087169 -0.000025139 6 6 0.000031261 -0.000125196 -0.000020742 7 6 -0.000028792 0.000036914 -0.000009688 8 6 0.000019946 -0.000003597 -0.000016015 9 1 -0.000013602 0.000000960 -0.000022966 10 1 -0.000002172 0.000012133 -0.000021694 11 1 -0.000006191 0.000043038 -0.000001714 12 6 -0.000068678 -0.000205162 -0.000053467 13 8 0.000075502 0.000145567 0.000080711 14 1 0.000047877 0.000021488 0.000048097 15 8 -0.000015593 0.000100607 -0.000033041 16 1 0.000043420 -0.000028168 0.000080268 17 1 0.000008967 -0.000019158 -0.000012079 18 1 0.000002761 -0.000026467 -0.000013485 19 1 0.000016321 -0.000036773 0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205162 RMS 0.000053524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166248 RMS 0.000033398 Search for a local minimum. Step number 11 out of a maximum of 93 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 6 5 7 8 9 10 11 DE= -6.27D-07 DEPred=-1.37D-06 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.34D-02 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00757 0.01250 0.01406 0.01773 0.02054 Eigenvalues --- 0.02112 0.02118 0.02165 0.02197 0.02215 Eigenvalues --- 0.02258 0.02457 0.05114 0.08187 0.10162 Eigenvalues --- 0.10744 0.14895 0.15799 0.15928 0.16000 Eigenvalues --- 0.16000 0.16047 0.16284 0.20271 0.22078 Eigenvalues --- 0.23132 0.24001 0.24943 0.25253 0.26564 Eigenvalues --- 0.29622 0.31796 0.33450 0.34063 0.34407 Eigenvalues --- 0.34751 0.35333 0.35364 0.35461 0.35956 Eigenvalues --- 0.41981 0.43896 0.44482 0.46133 0.48196 Eigenvalues --- 0.48482 0.49518 0.54143 0.58914 0.67502 Eigenvalues --- 0.99392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.52142086D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84219 0.24470 -0.09306 -0.01089 0.01706 Iteration 1 RMS(Cart)= 0.00028703 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69115 -0.00002 -0.00003 -0.00001 -0.00004 2.69111 R2 2.06085 -0.00001 0.00000 -0.00002 -0.00001 2.06083 R3 2.07262 0.00000 0.00000 -0.00001 -0.00001 2.07261 R4 2.06476 0.00002 0.00004 0.00001 0.00005 2.06481 R5 2.57777 -0.00006 0.00002 -0.00011 -0.00010 2.57767 R6 2.66369 -0.00004 -0.00003 -0.00005 -0.00008 2.66360 R7 2.61848 -0.00001 -0.00002 0.00001 -0.00001 2.61848 R8 2.66223 0.00003 -0.00001 -0.00001 -0.00001 2.66221 R9 2.53120 -0.00008 -0.00010 0.00006 -0.00004 2.53116 R10 2.65403 -0.00008 0.00002 -0.00016 -0.00014 2.65389 R11 2.75973 0.00008 0.00003 0.00019 0.00021 2.75994 R12 2.60887 0.00005 0.00001 0.00007 0.00008 2.60896 R13 2.05474 0.00000 0.00000 -0.00001 -0.00001 2.05474 R14 2.64694 0.00001 0.00001 0.00002 0.00002 2.64696 R15 2.04885 0.00000 0.00000 -0.00001 -0.00001 2.04884 R16 2.05169 0.00000 0.00000 0.00000 0.00000 2.05170 R17 2.31091 -0.00017 0.00001 -0.00019 -0.00018 2.31073 R18 2.09047 0.00006 -0.00002 0.00017 0.00016 2.09062 R19 1.85813 0.00005 -0.00002 0.00006 0.00004 1.85817 A1 1.85074 0.00001 0.00004 0.00005 0.00009 1.85083 A2 1.92602 0.00001 0.00003 -0.00001 0.00003 1.92604 A3 1.94176 -0.00002 -0.00011 0.00004 -0.00007 1.94169 A4 1.91044 0.00000 0.00003 -0.00003 0.00000 1.91044 A5 1.91613 0.00000 -0.00001 0.00003 0.00001 1.91614 A6 1.91759 0.00000 0.00002 -0.00007 -0.00005 1.91755 A7 2.00254 -0.00002 -0.00026 0.00021 -0.00005 2.00249 A8 2.10831 0.00000 -0.00023 0.00027 0.00003 2.10835 A9 2.08538 0.00004 0.00018 -0.00006 0.00012 2.08551 A10 2.08843 -0.00004 0.00005 -0.00020 -0.00015 2.08828 A11 2.07300 0.00006 0.00001 0.00021 0.00021 2.07321 A12 2.06440 -0.00002 -0.00006 0.00001 -0.00005 2.06435 A13 2.14577 -0.00004 0.00005 -0.00022 -0.00016 2.14561 A14 2.10154 -0.00002 -0.00005 -0.00002 -0.00007 2.10147 A15 2.09364 0.00006 0.00001 0.00019 0.00020 2.09384 A16 2.08795 -0.00004 0.00004 -0.00018 -0.00014 2.08781 A17 2.10223 -0.00002 0.00004 -0.00011 -0.00007 2.10216 A18 2.07088 0.00003 0.00001 0.00015 0.00016 2.07104 A19 2.11007 -0.00002 -0.00005 -0.00004 -0.00009 2.10998 A20 2.07870 0.00002 -0.00001 0.00009 0.00008 2.07879 A21 2.10883 -0.00001 0.00001 -0.00007 -0.00007 2.10876 A22 2.09564 0.00000 0.00001 -0.00002 -0.00001 2.09563 A23 2.12233 0.00000 -0.00004 0.00003 -0.00001 2.12232 A24 2.04635 -0.00001 0.00004 -0.00009 -0.00005 2.04631 A25 2.11445 0.00001 -0.00001 0.00006 0.00006 2.11451 A26 2.17457 0.00004 0.00010 0.00000 0.00010 2.17467 A27 2.02047 -0.00003 -0.00007 -0.00012 -0.00019 2.02028 A28 2.08815 -0.00001 -0.00003 0.00012 0.00009 2.08824 A29 1.88021 -0.00008 -0.00032 0.00000 -0.00032 1.87989 D1 -3.10427 0.00000 -0.00015 0.00028 0.00013 -3.10414 D2 -1.03694 0.00001 -0.00007 0.00026 0.00019 -1.03675 D3 1.09631 0.00000 -0.00009 0.00019 0.00010 1.09641 D4 -1.18296 0.00001 -0.00076 0.00094 0.00018 -1.18278 D5 2.00820 0.00001 -0.00086 0.00083 -0.00004 2.00817 D6 -3.10693 0.00000 0.00013 -0.00023 -0.00010 -3.10703 D7 0.02862 0.00000 0.00012 0.00015 0.00027 0.02889 D8 -0.01499 0.00000 0.00023 -0.00011 0.00012 -0.01487 D9 3.12056 0.00001 0.00023 0.00026 0.00049 3.12105 D10 3.09586 0.00000 -0.00011 0.00018 0.00007 3.09594 D11 -0.03557 0.00000 0.00002 0.00009 0.00011 -0.03545 D12 0.00327 0.00000 -0.00020 0.00006 -0.00014 0.00313 D13 -3.12816 0.00000 -0.00007 -0.00003 -0.00011 -3.12826 D14 0.01415 0.00000 -0.00011 0.00015 0.00005 0.01420 D15 -3.13919 0.00000 -0.00006 -0.00021 -0.00027 -3.13946 D16 -3.12110 0.00000 -0.00010 -0.00024 -0.00034 -3.12144 D17 0.00874 -0.00001 -0.00005 -0.00060 -0.00065 0.00809 D18 -3.13740 0.00004 0.00035 0.00066 0.00101 -3.13639 D19 -0.00212 0.00004 0.00035 0.00105 0.00139 -0.00072 D20 -0.00137 -0.00001 -0.00006 -0.00014 -0.00020 -0.00157 D21 3.13572 0.00000 0.00001 0.00006 0.00007 3.13580 D22 -3.13125 0.00000 -0.00011 0.00022 0.00011 -3.13115 D23 0.00584 0.00001 -0.00004 0.00042 0.00038 0.00622 D24 -0.00031 0.00003 0.00029 0.00047 0.00076 0.00046 D25 3.14043 0.00001 0.00032 0.00043 0.00075 3.14118 D26 3.12963 0.00002 0.00034 0.00012 0.00046 3.13008 D27 -0.01282 0.00000 0.00036 0.00008 0.00044 -0.01238 D28 -0.01049 0.00000 0.00010 0.00008 0.00018 -0.01031 D29 3.13644 0.00001 0.00007 0.00015 0.00022 3.13666 D30 3.13570 -0.00001 0.00002 -0.00012 -0.00010 3.13560 D31 -0.00055 0.00000 0.00000 -0.00006 -0.00006 -0.00061 D32 0.00964 0.00000 0.00003 -0.00004 -0.00001 0.00962 D33 3.14067 0.00000 -0.00010 0.00005 -0.00005 3.14062 D34 -3.13725 0.00000 0.00006 -0.00011 -0.00005 -3.13730 D35 -0.00622 0.00000 -0.00008 -0.00001 -0.00009 -0.00631 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.743324D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3641 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4096 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3856 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3395 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4044 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.4604 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.3806 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0873 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4007 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0842 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0857 -DE/DX = 0.0 ! ! R17 R(12,13) 1.2229 -DE/DX = -0.0002 ! ! R18 R(12,14) 1.1062 -DE/DX = 0.0001 ! ! R19 R(15,16) 0.9833 -DE/DX = 0.0 ! ! A1 A(2,1,17) 106.0398 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.3525 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.2545 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4602 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.786 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.87 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7372 -DE/DX = 0.0 ! ! A8 A(2,3,4) 120.7975 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.4836 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6583 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.774 -DE/DX = 0.0001 ! ! A12 A(3,4,15) 118.2813 -DE/DX = 0.0 ! ! A13 A(5,4,15) 122.9437 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.4095 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.9566 -DE/DX = 0.0001 ! ! A16 A(6,5,12) 119.6305 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.4486 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.6526 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.8983 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.101 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.8268 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.0715 -DE/DX = 0.0 ! ! A23 A(3,8,7) 121.6007 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.2474 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.1493 -DE/DX = 0.0 ! ! A26 A(5,12,13) 124.5935 -DE/DX = 0.0 ! ! A27 A(5,12,14) 115.7644 -DE/DX = 0.0 ! ! A28 A(13,12,14) 119.642 -DE/DX = 0.0 ! ! A29 A(4,15,16) 107.7282 -DE/DX = -0.0001 ! ! D1 D(17,1,2,3) -177.8614 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -59.4123 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 62.8142 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -67.7787 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 115.0615 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -178.014 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 1.64 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.8591 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 178.7949 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 177.3799 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -2.0378 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.1873 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.2303 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.8108 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.8624 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) -178.8261 -DE/DX = 0.0 ! ! D17 D(15,4,5,12) 0.5007 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) -179.7598 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -0.1212 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) -0.0787 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 179.6636 -DE/DX = 0.0 ! ! D22 D(12,5,6,7) -179.4077 -DE/DX = 0.0 ! ! D23 D(12,5,6,11) 0.3346 -DE/DX = 0.0 ! ! D24 D(4,5,12,13) -0.0175 -DE/DX = 0.0 ! ! D25 D(4,5,12,14) 179.9335 -DE/DX = 0.0 ! ! D26 D(6,5,12,13) 179.3145 -DE/DX = 0.0 ! ! D27 D(6,5,12,14) -0.7344 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.6012 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 179.7047 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) 179.6623 -DE/DX = 0.0 ! ! D31 D(11,6,7,10) -0.0318 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.5521 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 179.9472 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) -179.7515 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.3564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012431 -0.036679 0.000756 2 8 0 0.005657 0.047230 1.422262 3 6 0 1.250449 0.023738 1.979664 4 6 0 2.044222 -1.139751 1.924154 5 6 0 3.306068 -1.130311 2.550530 6 6 0 3.753275 0.013837 3.231273 7 6 0 2.963096 1.144154 3.294003 8 6 0 1.714754 1.138770 2.658731 9 1 0 1.066151 2.008965 2.687626 10 1 0 3.300221 2.029132 3.821889 11 1 0 4.729597 -0.012132 3.709177 12 6 0 4.151035 -2.320607 2.506396 13 8 0 3.847602 -3.367266 1.951538 14 1 0 5.127449 -2.236449 3.019494 15 8 0 1.558064 -2.209613 1.281364 16 1 0 2.229569 -2.925413 1.340955 17 1 0 -1.060683 0.032861 -0.291884 18 1 0 0.545624 0.799459 -0.437851 19 1 0 0.406104 -0.984743 -0.345418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424095 0.000000 3 C 2.348317 1.364096 0.000000 4 C 3.024243 2.411756 1.409562 0.000000 5 C 4.325484 3.681346 2.425549 1.408791 0.000000 6 C 4.961787 4.161524 2.798350 2.441349 1.404450 7 C 4.592777 3.667847 2.432278 2.817275 2.417348 8 C 3.380781 2.375148 1.385642 2.416569 2.773574 9 H 3.545034 2.564020 2.115727 3.384365 3.858896 10 H 5.462810 4.532140 3.408366 3.901378 3.405653 11 H 6.019952 5.248725 3.885482 3.416002 2.149238 12 C 5.369265 4.895524 3.766537 2.484369 1.460384 13 O 5.458774 5.167152 4.271406 2.866139 2.378238 14 H 6.353750 5.830874 4.606607 3.450914 2.181948 15 O 2.971204 2.742838 2.360108 1.339452 2.414786 16 H 3.894545 3.713355 3.172400 1.887608 2.417501 17 H 1.090553 2.018807 3.240578 3.990774 5.338614 18 H 1.096781 2.077843 2.634938 3.403733 4.502720 19 H 1.092627 2.085669 2.671321 2.803286 4.100913 6 7 8 9 10 6 C 0.000000 7 C 1.380556 0.000000 8 C 2.397675 1.400698 0.000000 9 H 3.390682 2.171173 1.085708 0.000000 10 H 2.148372 1.084206 2.158561 2.505599 0.000000 11 H 1.087323 2.151719 3.393713 4.306883 2.494510 12 C 2.476547 3.746477 4.233906 5.319262 4.623271 13 O 3.616417 4.789308 5.035227 6.097717 5.737503 14 H 2.645182 4.023463 4.813391 5.884541 4.709329 15 O 3.683045 4.156029 3.623997 4.473919 5.239879 16 H 3.812371 4.573165 4.303388 5.245489 5.643478 17 H 5.965500 5.503122 4.199073 4.160034 6.318679 18 H 4.936466 4.459789 3.327284 3.391528 5.219702 19 H 4.999343 4.931104 3.904712 4.312459 5.901338 11 12 13 14 15 11 H 0.000000 12 C 2.666547 0.000000 13 O 3.888975 1.222879 0.000000 14 H 2.362527 1.106226 2.014270 0.000000 15 O 4.558708 2.869934 2.651656 3.970179 0.000000 16 H 4.510634 2.327246 1.784958 3.419046 0.983281 17 H 7.038313 6.366411 6.378485 7.376176 3.789675 18 H 5.946608 5.603784 5.828708 6.493311 3.610436 19 H 6.006521 4.893044 4.774550 5.931315 2.339602 16 17 18 19 16 H 0.000000 17 H 4.716281 0.000000 18 H 4.458082 1.785833 0.000000 19 H 3.151996 1.786014 1.792034 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729090 -1.222919 0.594079 2 8 0 2.312570 -0.362984 -0.461889 3 6 0 1.145582 0.303667 -0.228497 4 6 0 -0.079588 -0.389585 -0.156208 5 6 0 -1.264179 0.346036 0.044535 6 6 0 -1.222117 1.745676 0.152782 7 6 0 -0.019668 2.418312 0.065521 8 6 0 1.159250 1.684965 -0.119710 9 1 0 2.122755 2.179891 -0.193648 10 1 0 0.019352 3.499007 0.143483 11 1 0 -2.154224 2.285315 0.301906 12 6 0 -2.547442 -0.346239 0.126472 13 8 0 -2.690389 -1.557063 0.032111 14 1 0 -3.432175 0.298325 0.286228 15 8 0 -0.063471 -1.722317 -0.289243 16 1 0 -0.990780 -2.041536 -0.218272 17 1 0 3.682693 -1.647586 0.278478 18 1 0 2.872187 -0.650219 1.518453 19 1 0 2.004949 -2.023764 0.761711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6843975 1.0104691 0.6541258 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67170 -19.66088 -19.65781 -10.65570 -10.63264 Alpha occ. eigenvalues -- -10.61060 -10.58866 -10.57215 -10.56869 -10.56664 Alpha occ. eigenvalues -- -10.56006 -1.20495 -1.18219 -1.16844 -0.97024 Alpha occ. eigenvalues -- -0.87604 -0.85039 -0.78467 -0.75446 -0.69814 Alpha occ. eigenvalues -- -0.68942 -0.61148 -0.60652 -0.57238 -0.54862 Alpha occ. eigenvalues -- -0.54601 -0.54159 -0.52454 -0.50820 -0.49898 Alpha occ. eigenvalues -- -0.48208 -0.46480 -0.44792 -0.43972 -0.42051 Alpha occ. eigenvalues -- -0.40476 -0.36067 -0.33841 -0.31172 -0.27895 Alpha virt. eigenvalues -- -0.03202 0.03565 0.08138 0.12899 0.14868 Alpha virt. eigenvalues -- 0.16966 0.18614 0.19491 0.20619 0.21330 Alpha virt. eigenvalues -- 0.22689 0.23000 0.24263 0.26629 0.29986 Alpha virt. eigenvalues -- 0.32355 0.34943 0.37180 0.40404 0.43203 Alpha virt. eigenvalues -- 0.44490 0.52301 0.54279 0.55489 0.57031 Alpha virt. eigenvalues -- 0.57870 0.58156 0.60190 0.60743 0.61829 Alpha virt. eigenvalues -- 0.62837 0.64470 0.65312 0.67823 0.68187 Alpha virt. eigenvalues -- 0.68523 0.71374 0.72807 0.74359 0.78010 Alpha virt. eigenvalues -- 0.81755 0.84596 0.85849 0.87404 0.88520 Alpha virt. eigenvalues -- 0.90496 0.92266 0.93348 0.93831 0.95151 Alpha virt. eigenvalues -- 0.98179 0.99192 1.00346 1.00938 1.04586 Alpha virt. eigenvalues -- 1.06704 1.07180 1.09701 1.11496 1.13260 Alpha virt. eigenvalues -- 1.14578 1.15393 1.18742 1.24926 1.25861 Alpha virt. eigenvalues -- 1.27280 1.31962 1.34089 1.34844 1.37634 Alpha virt. eigenvalues -- 1.38942 1.42769 1.46803 1.49213 1.50753 Alpha virt. eigenvalues -- 1.51140 1.52696 1.56347 1.61456 1.66463 Alpha virt. eigenvalues -- 1.69103 1.76538 1.76878 1.77863 1.78780 Alpha virt. eigenvalues -- 1.80301 1.82135 1.86697 1.88494 1.93103 Alpha virt. eigenvalues -- 1.95097 1.96329 1.97701 1.99744 2.01431 Alpha virt. eigenvalues -- 2.06373 2.06493 2.11918 2.12952 2.15348 Alpha virt. eigenvalues -- 2.18142 2.22455 2.27218 2.28214 2.28703 Alpha virt. eigenvalues -- 2.32225 2.33642 2.34691 2.37837 2.42364 Alpha virt. eigenvalues -- 2.43948 2.47607 2.54624 2.57982 2.60419 Alpha virt. eigenvalues -- 2.61704 2.62834 2.70405 2.71469 2.74296 Alpha virt. eigenvalues -- 2.77652 2.82626 2.83956 2.90643 2.93119 Alpha virt. eigenvalues -- 2.98321 3.04971 3.11903 3.27325 3.44385 Alpha virt. eigenvalues -- 3.94857 3.98291 4.10357 4.11900 4.21543 Alpha virt. eigenvalues -- 4.24016 4.29419 4.34762 4.44473 4.58844 Alpha virt. eigenvalues -- 5.00305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931248 0.231126 -0.041109 -0.006252 -0.000209 0.000025 2 O 0.231126 8.287995 0.241070 -0.059666 0.005412 0.000199 3 C -0.041109 0.241070 4.669531 0.420151 -0.050424 -0.036120 4 C -0.006252 -0.059666 0.420151 4.792140 0.412507 -0.034261 5 C -0.000209 0.005412 -0.050424 0.412507 5.221096 0.489586 6 C 0.000025 0.000199 -0.036120 -0.034261 0.489586 4.966097 7 C -0.000125 0.003949 -0.022083 -0.034534 -0.027423 0.549564 8 C -0.001946 -0.062937 0.593212 -0.072079 -0.031499 -0.046224 9 H 0.000068 -0.000364 -0.030711 0.007047 0.000035 0.004609 10 H 0.000002 -0.000054 0.002837 0.000465 0.003144 -0.034809 11 H 0.000000 0.000002 0.000530 0.003055 -0.044657 0.365501 12 C 0.000004 -0.000051 0.004804 -0.028154 0.303346 -0.035785 13 O 0.000000 0.000000 0.000535 -0.000736 -0.067270 0.003320 14 H 0.000000 0.000000 -0.000009 0.003751 -0.111289 0.004127 15 O -0.006556 0.000118 -0.071697 0.329097 -0.073833 0.003604 16 H 0.000102 -0.000106 0.005376 -0.017114 -0.019157 0.000260 17 H 0.388854 -0.032365 0.003913 -0.000012 0.000010 0.000000 18 H 0.369689 -0.041090 0.001784 -0.000216 0.000108 -0.000029 19 H 0.378251 -0.036599 -0.008736 0.004482 -0.000323 -0.000007 7 8 9 10 11 12 1 C -0.000125 -0.001946 0.000068 0.000002 0.000000 0.000004 2 O 0.003949 -0.062937 -0.000364 -0.000054 0.000002 -0.000051 3 C -0.022083 0.593212 -0.030711 0.002837 0.000530 0.004804 4 C -0.034534 -0.072079 0.007047 0.000465 0.003055 -0.028154 5 C -0.027423 -0.031499 0.000035 0.003144 -0.044657 0.303346 6 C 0.549564 -0.046224 0.004609 -0.034809 0.365501 -0.035785 7 C 4.906497 0.499573 -0.037778 0.368713 -0.032647 0.004261 8 C 0.499573 4.977170 0.354735 -0.032344 0.003812 0.000402 9 H -0.037778 0.354735 0.524524 -0.004477 -0.000143 0.000001 10 H 0.368713 -0.032344 -0.004477 0.527040 -0.003797 -0.000104 11 H -0.032647 0.003812 -0.000143 -0.003797 0.533333 -0.003932 12 C 0.004261 0.000402 0.000001 -0.000104 -0.003932 4.665738 13 O -0.000075 -0.000011 0.000000 0.000000 0.000117 0.479776 14 H 0.000282 -0.000027 0.000000 0.000005 0.006316 0.388523 15 O 0.000019 0.003357 -0.000057 0.000002 -0.000045 -0.003797 16 H 0.000018 -0.000195 0.000004 0.000000 0.000000 -0.003820 17 H 0.000003 -0.000122 -0.000056 0.000000 0.000000 0.000000 18 H -0.000204 0.003179 0.000060 0.000002 0.000000 0.000001 19 H 0.000044 -0.000218 0.000059 0.000000 0.000000 0.000013 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.006556 0.000102 0.388854 0.369689 2 O 0.000000 0.000000 0.000118 -0.000106 -0.032365 -0.041090 3 C 0.000535 -0.000009 -0.071697 0.005376 0.003913 0.001784 4 C -0.000736 0.003751 0.329097 -0.017114 -0.000012 -0.000216 5 C -0.067270 -0.111289 -0.073833 -0.019157 0.000010 0.000108 6 C 0.003320 0.004127 0.003604 0.000260 0.000000 -0.000029 7 C -0.000075 0.000282 0.000019 0.000018 0.000003 -0.000204 8 C -0.000011 -0.000027 0.003357 -0.000195 -0.000122 0.003179 9 H 0.000000 0.000000 -0.000057 0.000004 -0.000056 0.000060 10 H 0.000000 0.000005 0.000002 0.000000 0.000000 0.000002 11 H 0.000117 0.006316 -0.000045 0.000000 0.000000 0.000000 12 C 0.479776 0.388523 -0.003797 -0.003820 0.000000 0.000001 13 O 8.077813 -0.048219 -0.029584 0.063624 0.000000 0.000000 14 H -0.048219 0.602594 -0.000281 0.001501 0.000000 0.000000 15 O -0.029584 -0.000281 8.290030 0.222751 0.000147 0.000076 16 H 0.063624 0.001501 0.222751 0.272435 -0.000003 -0.000006 17 H 0.000000 0.000000 0.000147 -0.000003 0.516836 -0.029983 18 H 0.000000 0.000000 0.000076 -0.000006 -0.029983 0.586471 19 H 0.000001 0.000000 0.006575 0.000187 -0.027534 -0.041497 19 1 C 0.378251 2 O -0.036599 3 C -0.008736 4 C 0.004482 5 C -0.000323 6 C -0.000007 7 C 0.000044 8 C -0.000218 9 H 0.000059 10 H 0.000000 11 H 0.000000 12 C 0.000013 13 O 0.000001 14 H 0.000000 15 O 0.006575 16 H 0.000187 17 H -0.027534 18 H -0.041497 19 H 0.535041 Mulliken charges: 1 1 C -0.243170 2 O -0.536640 3 C 0.317148 4 C 0.280330 5 C -0.009159 6 C -0.199657 7 C -0.178052 8 C -0.187837 9 H 0.182444 10 H 0.173375 11 H 0.172555 12 C 0.228774 13 O -0.479290 14 H 0.152726 15 O -0.669923 16 H 0.474145 17 H 0.180313 18 H 0.151655 19 H 0.190263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279060 2 O -0.536640 3 C 0.317148 4 C 0.280330 5 C -0.009159 6 C -0.027102 7 C -0.004677 8 C -0.005393 12 C 0.381500 13 O -0.479290 15 O -0.195778 Electronic spatial extent (au): = 1692.5423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0331 Y= 2.2222 Z= 1.4837 Tot= 2.6722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2498 YY= -60.0431 ZZ= -65.1653 XY= -5.6337 XZ= 2.7072 YZ= -0.9417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5696 YY= 1.7763 ZZ= -3.3459 XY= -5.6337 XZ= 2.7072 YZ= -0.9417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3562 YYY= -0.2560 ZZZ= -1.7613 XYY= 10.9959 XXY= 9.2326 XXZ= 9.0393 XZZ= -1.0173 YZZ= -9.3993 YYZ= 1.6175 XYZ= -4.7264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1228.4550 YYYY= -733.8463 ZZZZ= -100.0212 XXXY= -74.2959 XXXZ= 10.6183 YYYX= 1.8233 YYYZ= 4.8702 ZZZX= -0.5243 ZZZY= 1.1448 XXYY= -340.1986 XXZZ= -229.5485 YYZZ= -158.3043 XXYZ= -2.0709 YYXZ= 0.0142 ZZXY= 5.8830 N-N= 5.982888659872D+02 E-N=-2.445155617904D+03 KE= 5.307186179821D+02 B after Tr= -0.000660 -0.044744 0.004729 Rot= 0.999994 0.000366 -0.000301 -0.003553 Ang= 0.41 deg. Final structure in terms of initial Z-matrix: C O,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 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 C,5,B11,6,A10,7,D9,0 O,12,B12,5,A11,6,D10,0 H,12,B13,5,A12,6,D11,0 O,4,B14,3,A13,8,D12,0 H,15,B15,4,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42409476 B2=1.36409558 B3=1.40956175 B4=1.40879067 B5=1.40444998 B6=1.38055633 B7=1.3856425 B8=1.08570779 B9=1.08420631 B10=1.0873227 B11=1.46038402 B12=1.22287866 B13=1.10622647 B14=1.33945242 B15=0.98328052 B16=1.09055266 B17=1.09678084 B18=1.09262656 A1=114.73723112 A2=120.79752003 A3=118.77400758 A4=120.40945875 A5=120.44862483 A6=119.65828801 A7=117.24740612 A8=120.82680368 A9=120.89826903 A10=119.63053378 A11=124.59353598 A12=115.7644338 A13=118.28130971 A14=107.72818417 A15=106.0397915 A16=110.35253423 A17=111.25448948 D1=-67.77866861 D2=-178.0139856 D3=0.81080853 D4=-0.07873099 D5=-0.85909477 D6=-179.23032839 D7=179.70468897 D8=179.66231323 D9=-179.40768748 D10=179.31448525 D11=-0.73444195 D12=178.79487603 D13=-179.75982355 D14=-177.86138311 D15=-59.41230792 D16=62.81419588 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-31G(d)\C8H8O3\ZDANOVSKAIA\28-Apr-20 18\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\o-Vanillin\\0,1\C, -0.0060161981,-0.019684057,-0.0000251647\O,0.0120719645,0.0642250971,1 .4214803597\C,1.2568639865,0.0407335956,1.978883012\C,2.0506370612,-1. 1227556417,1.9233723879\C,3.3124829881,-1.1133161538,2.5497483964\C,3. 7596903317,0.0308317269,3.2304913538\C,2.9695107298,1.1611488845,3.293 2216405\C,1.7211693598,1.1557647655,2.6579493858\H,1.0725655065,2.0259 598555,2.6868447609\H,3.3066356308,2.0461269964,3.8211078692\H,4.73601 19033,0.0048630917,3.7083956047\C,4.1574499231,-2.3036121609,2.5056146 923\O,3.8540172471,-3.3502705553,1.9507570166\H,5.1338643319,-2.219453 7549,3.0187124163\O,1.564479153,-2.1926177163,1.2805828307\H,2.2359842 478,-2.9084182851,1.3401734109\H,-1.0542675994,0.0498563815,-0.2926652 65\H,0.552038818,0.8164538563,-0.4386322768\H,0.4125193025,-0.96774763 98,-0.3461989185\\Version=EM64L-G09RevD.01\State=1-A\HF=-535.0966034\R MSD=5.267e-09\RMSF=5.352e-05\Dipole=0.5882864,0.8703736,0.0402244\Quad rupole=0.1738911,-2.2575329,2.0836418,0.915056,4.5996822,0.05839\PG=C0 1 [X(C8H8O3)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 32 minutes 58.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 28 19:30:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-13362/263309/Gau-10823.chk" ---------- o-Vanillin ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.01243116,-0.0366791992,0.000756078 O,0,0.0056570026,0.0472299548,1.4222616024 C,0,1.2504490246,0.0237384533,1.9796642546 C,0,2.0442220993,-1.1397507839,1.9241536305 C,0,3.3060680262,-1.1303112961,2.550529639 C,0,3.7532753698,0.0138365846,3.2312725964 C,0,2.9630957679,1.1441537422,3.2940028831 C,0,1.7147543979,1.1387696232,2.6587306285 H,0,1.0661505446,2.0089647133,2.6876260035 H,0,3.300220669,2.0291318541,3.8218891119 H,0,4.7295969414,-0.0121320506,3.7091768474 C,0,4.1510349612,-2.3206073031,2.5063959349 O,0,3.8476022852,-3.3672656975,1.9515382593 H,0,5.1274493701,-2.2364488972,3.019493659 O,0,1.5580641911,-2.2096128585,1.2813640733 H,0,2.2295692859,-2.9254134273,1.3409546535 H,0,-1.0606825612,0.0328612392,-0.2918840224 H,0,0.5456238561,0.7994587141,-0.4378510341 H,0,0.4061043406,-0.984742782,-0.3454176758 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3641 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4096 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3856 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3395 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4044 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.4604 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3806 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4007 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.2229 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1062 calculate D2E/DX2 analytically ! ! R19 R(15,16) 0.9833 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 106.0398 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.3525 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.2545 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.4602 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.786 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.87 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7372 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 120.7975 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 119.4836 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6583 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.774 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 118.2813 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 122.9437 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.4095 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.9566 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 119.6305 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.4486 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 118.6526 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.8983 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.101 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.8268 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.0715 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 121.6007 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 117.2474 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.1493 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 124.5935 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 115.7644 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 119.642 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 107.7282 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -177.8614 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -59.4123 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 62.8142 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -67.7787 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 115.0615 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -178.014 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) 1.64 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.8591 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) 178.7949 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 177.3799 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -2.0378 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.1873 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.2303 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.8108 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) -179.8624 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) -178.8261 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,12) 0.5007 calculate D2E/DX2 analytically ! ! D18 D(3,4,15,16) -179.7598 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,16) -0.1212 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) -0.0787 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) 179.6636 calculate D2E/DX2 analytically ! ! D22 D(12,5,6,7) -179.4077 calculate D2E/DX2 analytically ! ! D23 D(12,5,6,11) 0.3346 calculate D2E/DX2 analytically ! ! D24 D(4,5,12,13) -0.0175 calculate D2E/DX2 analytically ! ! D25 D(4,5,12,14) 179.9335 calculate D2E/DX2 analytically ! ! D26 D(6,5,12,13) 179.3145 calculate D2E/DX2 analytically ! ! D27 D(6,5,12,14) -0.7344 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -0.6012 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 179.7047 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) 179.6623 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,10) -0.0318 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.5521 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 179.9472 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) -179.7515 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) -0.3564 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 -0.012431 -0.036679 0.000756 2 8 0 0.005657 0.047230 1.422262 3 6 0 1.250449 0.023738 1.979664 4 6 0 2.044222 -1.139751 1.924154 5 6 0 3.306068 -1.130311 2.550530 6 6 0 3.753275 0.013837 3.231273 7 6 0 2.963096 1.144154 3.294003 8 6 0 1.714754 1.138770 2.658731 9 1 0 1.066151 2.008965 2.687626 10 1 0 3.300221 2.029132 3.821889 11 1 0 4.729597 -0.012132 3.709177 12 6 0 4.151035 -2.320607 2.506396 13 8 0 3.847602 -3.367266 1.951538 14 1 0 5.127449 -2.236449 3.019494 15 8 0 1.558064 -2.209613 1.281364 16 1 0 2.229569 -2.925413 1.340955 17 1 0 -1.060683 0.032861 -0.291884 18 1 0 0.545624 0.799459 -0.437851 19 1 0 0.406104 -0.984743 -0.345418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424095 0.000000 3 C 2.348317 1.364096 0.000000 4 C 3.024243 2.411756 1.409562 0.000000 5 C 4.325484 3.681346 2.425549 1.408791 0.000000 6 C 4.961787 4.161524 2.798350 2.441349 1.404450 7 C 4.592777 3.667847 2.432278 2.817275 2.417348 8 C 3.380781 2.375148 1.385642 2.416569 2.773574 9 H 3.545034 2.564020 2.115727 3.384365 3.858896 10 H 5.462810 4.532140 3.408366 3.901378 3.405653 11 H 6.019952 5.248725 3.885482 3.416002 2.149238 12 C 5.369265 4.895524 3.766537 2.484369 1.460384 13 O 5.458774 5.167152 4.271406 2.866139 2.378238 14 H 6.353750 5.830874 4.606607 3.450914 2.181948 15 O 2.971204 2.742838 2.360108 1.339452 2.414786 16 H 3.894545 3.713355 3.172400 1.887608 2.417501 17 H 1.090553 2.018807 3.240578 3.990774 5.338614 18 H 1.096781 2.077843 2.634938 3.403733 4.502720 19 H 1.092627 2.085669 2.671321 2.803286 4.100913 6 7 8 9 10 6 C 0.000000 7 C 1.380556 0.000000 8 C 2.397675 1.400698 0.000000 9 H 3.390682 2.171173 1.085708 0.000000 10 H 2.148372 1.084206 2.158561 2.505599 0.000000 11 H 1.087323 2.151719 3.393713 4.306883 2.494510 12 C 2.476547 3.746477 4.233906 5.319262 4.623271 13 O 3.616417 4.789308 5.035227 6.097717 5.737503 14 H 2.645182 4.023463 4.813391 5.884541 4.709329 15 O 3.683045 4.156029 3.623997 4.473919 5.239879 16 H 3.812371 4.573165 4.303388 5.245489 5.643478 17 H 5.965500 5.503122 4.199073 4.160034 6.318679 18 H 4.936466 4.459789 3.327284 3.391528 5.219702 19 H 4.999343 4.931104 3.904712 4.312459 5.901338 11 12 13 14 15 11 H 0.000000 12 C 2.666547 0.000000 13 O 3.888975 1.222879 0.000000 14 H 2.362527 1.106226 2.014270 0.000000 15 O 4.558708 2.869934 2.651656 3.970179 0.000000 16 H 4.510634 2.327246 1.784958 3.419046 0.983281 17 H 7.038313 6.366411 6.378485 7.376176 3.789675 18 H 5.946608 5.603784 5.828708 6.493311 3.610436 19 H 6.006521 4.893044 4.774550 5.931315 2.339602 16 17 18 19 16 H 0.000000 17 H 4.716281 0.000000 18 H 4.458082 1.785833 0.000000 19 H 3.151996 1.786014 1.792034 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729090 -1.222919 0.594079 2 8 0 2.312570 -0.362984 -0.461889 3 6 0 1.145582 0.303667 -0.228497 4 6 0 -0.079588 -0.389585 -0.156208 5 6 0 -1.264179 0.346036 0.044535 6 6 0 -1.222117 1.745676 0.152782 7 6 0 -0.019668 2.418312 0.065521 8 6 0 1.159250 1.684965 -0.119710 9 1 0 2.122755 2.179891 -0.193648 10 1 0 0.019352 3.499007 0.143483 11 1 0 -2.154224 2.285315 0.301906 12 6 0 -2.547442 -0.346239 0.126472 13 8 0 -2.690389 -1.557063 0.032111 14 1 0 -3.432175 0.298325 0.286228 15 8 0 -0.063471 -1.722317 -0.289243 16 1 0 -0.990780 -2.041536 -0.218272 17 1 0 3.682693 -1.647586 0.278478 18 1 0 2.872187 -0.650219 1.518453 19 1 0 2.004949 -2.023764 0.761711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6843975 1.0104691 0.6541258 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.2888659872 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 3.63D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/263309/Gau-10823.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(RM062X) = -535.096603411 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.40D-15 1.67D-09 XBig12= 8.43D+01 4.56D+00. AX will form 57 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 1 Test12= 9.40D-15 1.67D-09 XBig12= 9.42D+00 5.57D-01. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 2 Test12= 9.40D-15 1.67D-09 XBig12= 1.62D-01 6.61D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 3 Test12= 9.40D-15 1.67D-09 XBig12= 1.26D-03 5.38D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 9.40D-15 1.67D-09 XBig12= 6.27D-06 2.79D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 57 vectors produced by pass 5 Test12= 9.40D-15 1.67D-09 XBig12= 1.68D-08 1.55D-05. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 34 vectors produced by pass 6 Test12= 9.40D-15 1.67D-09 XBig12= 4.41D-11 7.70D-07. 3 vectors produced by pass 7 Test12= 9.40D-15 1.67D-09 XBig12= 1.02D-13 3.21D-08. 2 vectors produced by pass 8 Test12= 9.40D-15 1.67D-09 XBig12= 3.66D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 60 vectors. Isotropic polarizability for W= 0.000000 89.46 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67170 -19.66088 -19.65781 -10.65570 -10.63264 Alpha occ. eigenvalues -- -10.61060 -10.58866 -10.57215 -10.56869 -10.56664 Alpha occ. eigenvalues -- -10.56006 -1.20495 -1.18219 -1.16844 -0.97024 Alpha occ. eigenvalues -- -0.87604 -0.85039 -0.78467 -0.75446 -0.69814 Alpha occ. eigenvalues -- -0.68942 -0.61148 -0.60652 -0.57238 -0.54862 Alpha occ. eigenvalues -- -0.54601 -0.54159 -0.52454 -0.50820 -0.49898 Alpha occ. eigenvalues -- -0.48208 -0.46480 -0.44792 -0.43972 -0.42051 Alpha occ. eigenvalues -- -0.40476 -0.36067 -0.33841 -0.31172 -0.27895 Alpha virt. eigenvalues -- -0.03202 0.03565 0.08138 0.12899 0.14868 Alpha virt. eigenvalues -- 0.16966 0.18614 0.19491 0.20619 0.21330 Alpha virt. eigenvalues -- 0.22689 0.23000 0.24263 0.26629 0.29986 Alpha virt. eigenvalues -- 0.32355 0.34943 0.37180 0.40404 0.43203 Alpha virt. eigenvalues -- 0.44490 0.52301 0.54279 0.55489 0.57031 Alpha virt. eigenvalues -- 0.57870 0.58156 0.60190 0.60743 0.61829 Alpha virt. eigenvalues -- 0.62837 0.64470 0.65312 0.67823 0.68187 Alpha virt. eigenvalues -- 0.68523 0.71374 0.72807 0.74359 0.78010 Alpha virt. eigenvalues -- 0.81755 0.84596 0.85849 0.87404 0.88520 Alpha virt. eigenvalues -- 0.90496 0.92266 0.93348 0.93831 0.95151 Alpha virt. eigenvalues -- 0.98179 0.99192 1.00346 1.00938 1.04586 Alpha virt. eigenvalues -- 1.06704 1.07180 1.09701 1.11496 1.13260 Alpha virt. eigenvalues -- 1.14578 1.15393 1.18742 1.24926 1.25861 Alpha virt. eigenvalues -- 1.27280 1.31962 1.34089 1.34844 1.37634 Alpha virt. eigenvalues -- 1.38942 1.42769 1.46803 1.49213 1.50753 Alpha virt. eigenvalues -- 1.51140 1.52696 1.56347 1.61456 1.66463 Alpha virt. eigenvalues -- 1.69103 1.76538 1.76878 1.77863 1.78780 Alpha virt. eigenvalues -- 1.80301 1.82135 1.86697 1.88494 1.93103 Alpha virt. eigenvalues -- 1.95097 1.96329 1.97701 1.99744 2.01431 Alpha virt. eigenvalues -- 2.06373 2.06493 2.11918 2.12952 2.15348 Alpha virt. eigenvalues -- 2.18142 2.22455 2.27218 2.28214 2.28703 Alpha virt. eigenvalues -- 2.32225 2.33642 2.34691 2.37837 2.42364 Alpha virt. eigenvalues -- 2.43948 2.47607 2.54624 2.57982 2.60419 Alpha virt. eigenvalues -- 2.61704 2.62834 2.70405 2.71469 2.74296 Alpha virt. eigenvalues -- 2.77652 2.82626 2.83956 2.90643 2.93119 Alpha virt. eigenvalues -- 2.98321 3.04971 3.11903 3.27325 3.44385 Alpha virt. eigenvalues -- 3.94857 3.98291 4.10357 4.11900 4.21543 Alpha virt. eigenvalues -- 4.24016 4.29419 4.34762 4.44473 4.58844 Alpha virt. eigenvalues -- 5.00305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931248 0.231126 -0.041109 -0.006252 -0.000209 0.000025 2 O 0.231126 8.287995 0.241070 -0.059666 0.005412 0.000199 3 C -0.041109 0.241070 4.669531 0.420151 -0.050424 -0.036120 4 C -0.006252 -0.059666 0.420151 4.792139 0.412507 -0.034261 5 C -0.000209 0.005412 -0.050424 0.412507 5.221095 0.489586 6 C 0.000025 0.000199 -0.036120 -0.034261 0.489586 4.966097 7 C -0.000125 0.003949 -0.022083 -0.034534 -0.027423 0.549564 8 C -0.001946 -0.062937 0.593212 -0.072079 -0.031499 -0.046224 9 H 0.000068 -0.000364 -0.030711 0.007047 0.000035 0.004609 10 H 0.000002 -0.000054 0.002837 0.000465 0.003144 -0.034809 11 H 0.000000 0.000002 0.000530 0.003055 -0.044657 0.365501 12 C 0.000004 -0.000051 0.004804 -0.028154 0.303346 -0.035785 13 O 0.000000 0.000000 0.000535 -0.000736 -0.067270 0.003320 14 H 0.000000 0.000000 -0.000009 0.003751 -0.111289 0.004127 15 O -0.006556 0.000118 -0.071697 0.329097 -0.073833 0.003604 16 H 0.000102 -0.000106 0.005376 -0.017114 -0.019157 0.000260 17 H 0.388854 -0.032365 0.003913 -0.000012 0.000010 0.000000 18 H 0.369689 -0.041090 0.001784 -0.000216 0.000108 -0.000029 19 H 0.378251 -0.036599 -0.008736 0.004482 -0.000323 -0.000007 7 8 9 10 11 12 1 C -0.000125 -0.001946 0.000068 0.000002 0.000000 0.000004 2 O 0.003949 -0.062937 -0.000364 -0.000054 0.000002 -0.000051 3 C -0.022083 0.593212 -0.030711 0.002837 0.000530 0.004804 4 C -0.034534 -0.072079 0.007047 0.000465 0.003055 -0.028154 5 C -0.027423 -0.031499 0.000035 0.003144 -0.044657 0.303346 6 C 0.549564 -0.046224 0.004609 -0.034809 0.365501 -0.035785 7 C 4.906497 0.499572 -0.037778 0.368713 -0.032647 0.004261 8 C 0.499572 4.977171 0.354735 -0.032344 0.003812 0.000402 9 H -0.037778 0.354735 0.524524 -0.004477 -0.000143 0.000001 10 H 0.368713 -0.032344 -0.004477 0.527040 -0.003797 -0.000104 11 H -0.032647 0.003812 -0.000143 -0.003797 0.533333 -0.003932 12 C 0.004261 0.000402 0.000001 -0.000104 -0.003932 4.665738 13 O -0.000075 -0.000011 0.000000 0.000000 0.000117 0.479776 14 H 0.000282 -0.000027 0.000000 0.000005 0.006316 0.388523 15 O 0.000019 0.003357 -0.000057 0.000002 -0.000045 -0.003797 16 H 0.000018 -0.000195 0.000004 0.000000 0.000000 -0.003820 17 H 0.000003 -0.000122 -0.000056 0.000000 0.000000 0.000000 18 H -0.000204 0.003179 0.000060 0.000002 0.000000 0.000001 19 H 0.000044 -0.000218 0.000059 0.000000 0.000000 0.000013 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.006556 0.000102 0.388854 0.369689 2 O 0.000000 0.000000 0.000118 -0.000106 -0.032365 -0.041090 3 C 0.000535 -0.000009 -0.071697 0.005376 0.003913 0.001784 4 C -0.000736 0.003751 0.329097 -0.017114 -0.000012 -0.000216 5 C -0.067270 -0.111289 -0.073833 -0.019157 0.000010 0.000108 6 C 0.003320 0.004127 0.003604 0.000260 0.000000 -0.000029 7 C -0.000075 0.000282 0.000019 0.000018 0.000003 -0.000204 8 C -0.000011 -0.000027 0.003357 -0.000195 -0.000122 0.003179 9 H 0.000000 0.000000 -0.000057 0.000004 -0.000056 0.000060 10 H 0.000000 0.000005 0.000002 0.000000 0.000000 0.000002 11 H 0.000117 0.006316 -0.000045 0.000000 0.000000 0.000000 12 C 0.479776 0.388523 -0.003797 -0.003820 0.000000 0.000001 13 O 8.077813 -0.048219 -0.029584 0.063624 0.000000 0.000000 14 H -0.048219 0.602594 -0.000281 0.001501 0.000000 0.000000 15 O -0.029584 -0.000281 8.290030 0.222751 0.000147 0.000076 16 H 0.063624 0.001501 0.222751 0.272435 -0.000003 -0.000006 17 H 0.000000 0.000000 0.000147 -0.000003 0.516836 -0.029983 18 H 0.000000 0.000000 0.000076 -0.000006 -0.029983 0.586471 19 H 0.000001 0.000000 0.006575 0.000187 -0.027534 -0.041497 19 1 C 0.378251 2 O -0.036599 3 C -0.008736 4 C 0.004482 5 C -0.000323 6 C -0.000007 7 C 0.000044 8 C -0.000218 9 H 0.000059 10 H 0.000000 11 H 0.000000 12 C 0.000013 13 O 0.000001 14 H 0.000000 15 O 0.006575 16 H 0.000187 17 H -0.027534 18 H -0.041497 19 H 0.535041 Mulliken charges: 1 1 C -0.243171 2 O -0.536640 3 C 0.317148 4 C 0.280330 5 C -0.009158 6 C -0.199657 7 C -0.178052 8 C -0.187837 9 H 0.182444 10 H 0.173375 11 H 0.172555 12 C 0.228774 13 O -0.479290 14 H 0.152726 15 O -0.669924 16 H 0.474145 17 H 0.180313 18 H 0.151655 19 H 0.190263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279060 2 O -0.536640 3 C 0.317148 4 C 0.280330 5 C -0.009158 6 C -0.027102 7 C -0.004677 8 C -0.005393 12 C 0.381500 13 O -0.479290 15 O -0.195778 APT charges: 1 1 C 0.515426 2 O -0.837517 3 C 0.394384 4 C 0.481040 5 C -0.446144 6 C 0.072364 7 C -0.198978 8 C 0.060782 9 H 0.063352 10 H 0.039633 11 H 0.045415 12 C 0.986411 13 O -0.757840 14 H -0.044218 15 O -0.726274 16 H 0.403204 17 H -0.016094 18 H -0.044176 19 H 0.009229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.464385 2 O -0.837517 3 C 0.394384 4 C 0.481040 5 C -0.446144 6 C 0.117780 7 C -0.159345 8 C 0.124134 12 C 0.942192 13 O -0.757840 15 O -0.323070 Electronic spatial extent (au): = 1692.5423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0331 Y= 2.2222 Z= 1.4837 Tot= 2.6722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2498 YY= -60.0431 ZZ= -65.1653 XY= -5.6337 XZ= 2.7072 YZ= -0.9417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5696 YY= 1.7763 ZZ= -3.3459 XY= -5.6337 XZ= 2.7072 YZ= -0.9417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3562 YYY= -0.2560 ZZZ= -1.7613 XYY= 10.9959 XXY= 9.2326 XXZ= 9.0393 XZZ= -1.0173 YZZ= -9.3993 YYZ= 1.6175 XYZ= -4.7264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1228.4550 YYYY= -733.8463 ZZZZ= -100.0212 XXXY= -74.2958 XXXZ= 10.6183 YYYX= 1.8233 YYYZ= 4.8702 ZZZX= -0.5243 ZZZY= 1.1448 XXYY= -340.1986 XXZZ= -229.5485 YYZZ= -158.3043 XXYZ= -2.0709 YYXZ= 0.0142 ZZXY= 5.8830 N-N= 5.982888659872D+02 E-N=-2.445155617310D+03 KE= 5.307186182770D+02 Exact polarizability: 117.395 1.433 109.977 -3.518 2.904 41.020 Approx polarizability: 141.002 6.269 150.353 -7.960 6.362 54.985 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -13.9379 -7.2731 -6.8491 0.0008 0.0010 0.0011 Low frequencies --- 83.0253 106.8677 154.3810 Diagonal vibrational polarizability: 19.9397310 20.7139297 19.9275639 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 -- 82.9126 106.8510 154.3779 Red. masses -- 2.0358 5.5247 2.3632 Frc consts -- 0.0082 0.0372 0.0332 IR Inten -- 3.8191 1.1616 2.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 0.09 -0.18 0.05 0.22 -0.04 0.06 0.06 2 8 -0.05 -0.09 -0.08 0.02 -0.03 0.07 0.00 -0.01 -0.02 3 6 -0.01 -0.03 -0.04 0.01 0.01 -0.09 0.00 -0.01 -0.06 4 6 -0.02 -0.02 -0.02 0.00 0.02 -0.20 0.01 -0.01 0.03 5 6 0.00 -0.01 0.01 0.01 0.00 -0.07 0.02 -0.02 0.13 6 6 0.02 -0.01 0.05 0.02 -0.01 0.02 0.03 -0.02 0.13 7 6 0.03 -0.03 0.06 0.02 0.00 0.00 0.01 -0.01 -0.04 8 6 0.02 -0.04 0.00 0.02 0.00 -0.02 0.00 0.00 -0.14 9 1 0.02 -0.05 -0.01 0.03 0.00 0.05 -0.01 0.00 -0.25 10 1 0.05 -0.03 0.10 0.02 -0.01 0.05 0.01 0.00 -0.08 11 1 0.04 0.00 0.08 0.03 -0.01 0.11 0.04 -0.02 0.22 12 6 -0.02 0.01 -0.01 0.04 -0.03 0.15 0.01 0.00 0.08 13 8 -0.04 0.02 -0.05 0.06 -0.03 0.20 -0.03 0.02 -0.17 14 1 -0.01 0.02 0.00 0.06 -0.05 0.32 0.04 -0.01 0.25 15 8 -0.02 -0.02 -0.01 -0.01 0.03 -0.36 0.00 -0.02 0.03 16 1 -0.02 -0.02 -0.02 0.01 0.02 -0.24 -0.01 0.00 -0.05 17 1 -0.09 -0.11 -0.03 -0.13 0.00 0.44 0.20 0.39 0.34 18 1 0.44 0.47 -0.14 -0.35 0.13 0.20 -0.52 0.05 0.14 19 1 -0.03 0.38 0.54 -0.23 0.08 0.15 0.16 -0.18 -0.21 4 5 6 A A A Frequencies -- 171.9516 220.5816 271.3602 Red. masses -- 1.8152 5.0116 3.5317 Frc consts -- 0.0316 0.1437 0.1532 IR Inten -- 1.2714 5.7150 2.1128 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 0.00 0.26 0.01 -0.01 -0.11 0.00 0.02 2 8 0.00 -0.01 -0.05 0.12 0.11 0.13 0.12 0.12 0.02 3 6 -0.01 -0.03 -0.03 0.02 -0.04 0.12 0.04 0.02 -0.10 4 6 -0.01 -0.02 -0.04 0.02 -0.06 -0.01 0.07 -0.04 -0.02 5 6 -0.01 0.00 -0.09 0.01 -0.06 0.03 0.06 -0.07 0.01 6 6 0.01 -0.01 -0.04 -0.02 -0.06 -0.06 0.02 -0.09 0.14 7 6 0.03 -0.02 0.08 -0.05 -0.03 -0.13 -0.02 -0.03 0.07 8 6 0.01 -0.04 0.08 -0.03 -0.02 0.02 -0.03 0.03 -0.14 9 1 0.03 -0.06 0.14 -0.04 -0.02 0.03 -0.05 0.07 -0.21 10 1 0.05 -0.03 0.17 -0.08 -0.02 -0.26 -0.06 -0.03 0.16 11 1 0.01 0.00 -0.06 -0.04 -0.08 -0.10 0.01 -0.14 0.26 12 6 -0.03 0.03 -0.07 -0.05 0.06 0.15 -0.03 0.04 -0.16 13 8 -0.05 0.02 0.10 -0.26 0.10 -0.02 -0.17 0.05 0.10 14 1 -0.02 0.08 -0.21 0.08 0.18 0.43 0.02 0.21 -0.55 15 8 -0.02 -0.03 0.02 -0.02 -0.06 -0.17 0.06 -0.06 0.03 16 1 -0.01 -0.03 0.08 -0.03 -0.04 -0.23 0.08 -0.07 0.15 17 1 0.33 0.50 0.23 0.22 0.06 -0.19 -0.22 -0.26 0.01 18 1 -0.41 0.08 0.08 0.38 -0.09 0.03 0.04 -0.04 0.02 19 1 0.34 -0.21 -0.25 0.28 -0.01 -0.01 -0.31 0.19 0.01 7 8 9 A A A Frequencies -- 295.3034 339.5322 373.0962 Red. masses -- 3.2930 6.5367 4.3954 Frc consts -- 0.1692 0.4440 0.3605 IR Inten -- 1.9733 2.4748 3.8219 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.01 0.12 0.01 0.02 -0.17 0.13 -0.05 2 8 -0.05 -0.06 0.05 0.18 0.16 0.12 0.05 0.14 -0.11 3 6 -0.02 -0.02 0.11 -0.02 -0.09 -0.08 -0.01 -0.03 0.03 4 6 -0.03 0.01 0.11 -0.07 -0.06 -0.12 0.04 -0.11 0.14 5 6 -0.02 0.02 0.16 -0.01 0.08 -0.12 0.10 -0.05 0.22 6 6 0.00 0.03 0.11 -0.01 0.06 0.09 0.05 -0.02 -0.12 7 6 0.00 0.01 -0.08 0.02 0.00 0.06 0.03 0.00 -0.09 8 6 -0.01 -0.01 -0.10 -0.07 -0.08 -0.12 0.02 -0.05 0.19 9 1 -0.02 -0.01 -0.27 -0.05 -0.13 -0.12 0.05 -0.11 0.26 10 1 0.01 0.02 -0.23 0.12 -0.02 0.20 0.01 0.02 -0.28 11 1 0.02 0.06 0.12 0.02 0.05 0.27 0.00 -0.03 -0.38 12 6 -0.03 0.01 -0.18 0.07 0.00 -0.01 0.07 0.02 -0.01 13 8 0.08 -0.03 0.08 0.20 -0.03 -0.02 0.05 0.02 -0.01 14 1 -0.13 0.00 -0.72 0.00 -0.13 0.11 0.05 0.05 -0.25 15 8 -0.05 0.05 -0.17 -0.39 -0.07 0.08 -0.14 -0.10 -0.06 16 1 -0.03 0.03 -0.01 -0.50 0.18 0.14 -0.19 0.02 -0.01 17 1 0.16 0.14 -0.04 0.05 -0.07 -0.08 -0.18 -0.02 0.13 18 1 0.08 -0.02 0.02 0.24 -0.10 0.07 -0.24 0.17 -0.06 19 1 0.24 -0.12 0.03 0.03 0.09 -0.04 -0.30 0.24 -0.10 10 11 12 A A A Frequencies -- 434.4660 474.2166 534.7393 Red. masses -- 8.3657 5.3108 4.6215 Frc consts -- 0.9304 0.7037 0.7786 IR Inten -- 0.2254 5.1633 8.8738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.06 0.09 -0.07 -0.05 0.03 -0.02 2 8 0.16 0.01 -0.06 -0.13 0.20 0.11 -0.10 -0.04 -0.04 3 6 0.17 0.08 -0.05 -0.18 0.00 0.11 0.05 0.08 0.25 4 6 0.02 0.21 0.04 -0.13 -0.08 0.02 0.11 -0.04 0.18 5 6 -0.11 -0.02 0.08 -0.10 0.00 -0.08 0.12 -0.05 -0.23 6 6 0.06 0.02 -0.04 0.22 0.04 0.01 0.06 -0.08 -0.04 7 6 0.14 -0.07 -0.03 0.25 0.04 -0.01 -0.01 0.05 0.11 8 6 0.24 0.05 0.03 0.13 -0.03 -0.07 0.01 0.13 -0.13 9 1 0.21 0.11 0.08 0.25 -0.29 -0.19 -0.04 0.19 -0.55 10 1 0.09 -0.06 -0.06 0.26 0.04 0.01 -0.13 0.05 0.14 11 1 0.15 0.20 -0.10 0.31 0.17 0.10 0.00 -0.19 -0.04 12 6 -0.14 -0.27 -0.01 -0.12 -0.07 0.01 0.14 -0.04 -0.02 13 8 -0.26 -0.29 0.00 -0.01 -0.09 0.00 -0.06 -0.02 0.02 14 1 -0.15 -0.27 -0.08 -0.17 -0.16 0.11 0.25 0.04 0.27 15 8 -0.19 0.25 0.03 0.10 -0.10 -0.01 -0.15 -0.02 -0.04 16 1 -0.21 0.30 0.06 0.15 -0.24 -0.08 -0.23 0.17 -0.17 17 1 0.02 -0.08 0.15 -0.11 0.12 -0.23 -0.01 0.08 0.02 18 1 -0.06 0.03 0.01 0.05 -0.04 -0.01 -0.10 0.08 -0.04 19 1 -0.08 0.08 -0.04 -0.05 0.08 -0.09 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 563.0008 602.3404 660.6229 Red. masses -- 4.3366 4.6189 6.6070 Frc consts -- 0.8099 0.9874 1.6989 IR Inten -- 6.3776 3.1386 4.6181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.07 0.06 -0.04 0.01 -0.04 0.03 2 8 0.14 0.04 -0.05 0.09 0.02 -0.11 0.12 -0.06 -0.10 3 6 0.03 -0.10 0.02 0.07 -0.08 0.21 0.02 -0.10 0.01 4 6 -0.03 0.01 0.24 0.00 0.04 0.03 0.02 -0.09 0.07 5 6 -0.11 0.06 0.00 -0.08 0.03 -0.23 0.06 0.17 -0.06 6 6 -0.11 0.07 -0.16 -0.04 -0.03 0.23 -0.04 0.35 0.08 7 6 0.02 -0.13 0.21 -0.04 -0.13 -0.22 -0.01 0.34 -0.01 8 6 -0.04 -0.13 -0.15 0.02 -0.12 0.12 -0.18 -0.05 0.05 9 1 -0.09 -0.08 -0.44 -0.03 -0.05 0.00 -0.13 -0.14 -0.03 10 1 0.16 -0.14 0.31 0.00 -0.12 -0.43 0.29 0.35 -0.11 11 1 -0.08 0.17 -0.39 0.03 0.01 0.53 -0.09 0.27 0.11 12 6 -0.10 0.05 0.04 -0.05 0.05 -0.03 0.08 -0.14 -0.03 13 8 0.06 0.04 -0.01 0.05 0.04 0.02 -0.16 -0.14 0.01 14 1 -0.15 -0.05 0.15 -0.05 0.00 0.19 0.10 -0.12 0.05 15 8 0.08 0.05 -0.07 0.04 0.06 0.03 0.07 -0.15 -0.03 16 1 0.12 -0.05 -0.20 0.04 0.04 -0.11 0.09 -0.23 -0.14 17 1 -0.03 -0.11 0.13 -0.05 -0.06 0.17 0.03 -0.13 0.20 18 1 -0.07 0.03 0.00 -0.18 0.13 -0.07 -0.08 0.05 -0.01 19 1 -0.13 0.10 -0.05 -0.17 0.15 -0.08 -0.07 0.03 0.01 16 17 18 A A A Frequencies -- 722.2429 741.5252 750.2869 Red. masses -- 5.6964 1.1516 2.7246 Frc consts -- 1.7507 0.3731 0.9037 IR Inten -- 54.1222 139.5105 5.2072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 0.00 0.00 0.00 0.01 -0.01 0.01 2 8 -0.13 0.08 0.10 0.00 0.00 0.00 -0.03 0.01 0.05 3 6 -0.08 -0.11 0.02 0.00 0.00 0.01 -0.04 0.02 -0.22 4 6 0.01 0.10 -0.06 -0.01 0.00 -0.06 0.02 -0.01 0.27 5 6 0.16 0.05 0.03 0.00 0.00 0.04 0.00 0.00 -0.09 6 6 -0.06 0.06 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 7 6 0.02 -0.16 0.01 0.00 0.00 0.02 -0.01 0.00 -0.12 8 6 -0.09 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 9 1 -0.05 -0.36 -0.03 -0.01 0.01 -0.08 0.06 -0.04 0.49 10 1 0.29 -0.17 -0.01 -0.01 0.01 -0.08 0.04 -0.05 0.48 11 1 -0.07 0.04 -0.03 -0.01 0.00 -0.06 0.05 -0.06 0.36 12 6 0.33 -0.07 -0.04 -0.01 0.00 -0.02 0.03 0.00 -0.01 13 8 -0.13 -0.04 0.01 0.01 0.00 0.03 0.00 0.00 0.01 14 1 0.49 0.16 -0.09 -0.01 0.01 -0.07 0.05 0.02 0.05 15 8 0.04 0.20 0.03 0.00 -0.01 0.06 -0.01 0.03 -0.02 16 1 0.09 0.07 0.02 -0.11 0.08 -0.97 -0.05 0.06 -0.44 17 1 -0.07 0.15 -0.21 0.00 0.00 0.01 0.00 0.04 -0.09 18 1 0.04 -0.01 -0.02 0.00 0.00 0.00 0.08 -0.05 0.03 19 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.06 -0.05 0.03 19 20 21 A A A Frequencies -- 805.0472 866.0369 941.9752 Red. masses -- 1.5746 5.7392 1.3673 Frc consts -- 0.6012 2.5361 0.7148 IR Inten -- 28.1577 21.7012 0.6591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 -0.03 0.03 -0.01 0.01 -0.01 2 8 -0.01 0.01 0.03 0.08 -0.01 -0.06 0.00 -0.01 -0.01 3 6 -0.03 0.01 -0.13 -0.08 -0.10 0.03 0.01 -0.01 0.06 4 6 0.00 0.00 0.07 -0.03 0.03 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.07 0.01 -0.13 -0.01 0.00 0.00 0.00 6 6 0.03 -0.02 0.11 0.29 -0.20 -0.07 0.02 -0.01 0.11 7 6 0.01 0.00 0.06 0.00 0.27 0.01 0.00 0.01 -0.03 8 6 0.00 -0.01 0.06 -0.27 -0.12 0.02 -0.02 0.00 -0.12 9 1 -0.02 0.00 -0.26 -0.12 -0.41 -0.08 0.06 -0.04 0.64 10 1 -0.09 0.05 -0.70 -0.09 0.26 0.10 0.04 -0.01 0.24 11 1 -0.06 0.02 -0.59 0.16 -0.46 0.04 -0.08 0.04 -0.68 12 6 0.01 0.00 -0.02 -0.09 0.02 0.01 -0.01 0.00 -0.03 13 8 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.01 14 1 0.03 0.00 0.12 -0.10 0.01 0.00 0.00 -0.02 0.13 15 8 0.00 0.02 -0.01 0.01 0.24 0.02 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.05 0.14 0.03 0.00 0.01 -0.01 17 1 0.00 0.02 -0.05 0.03 -0.12 0.15 0.00 -0.01 0.02 18 1 0.05 -0.04 0.03 -0.04 0.00 0.02 -0.02 0.02 -0.02 19 1 0.03 -0.04 0.01 -0.04 0.03 0.00 -0.02 0.02 -0.01 22 23 24 A A A Frequencies -- 987.1640 1012.7007 1037.1907 Red. masses -- 1.2938 3.8093 1.7200 Frc consts -- 0.7429 2.3017 1.0902 IR Inten -- 0.8040 32.1889 0.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.10 0.11 -0.11 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 -0.07 -0.06 0.14 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.16 -0.04 -0.04 0.00 0.00 0.01 4 6 0.01 0.00 0.02 0.27 0.01 -0.03 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.08 0.00 -0.01 -0.01 0.01 -0.09 6 6 0.00 0.00 -0.05 -0.01 0.04 0.00 0.00 0.00 0.03 7 6 0.01 -0.01 0.11 0.03 0.02 -0.01 0.00 0.00 -0.01 8 6 -0.02 0.00 -0.10 -0.11 -0.08 0.03 0.00 0.00 -0.01 9 1 0.05 -0.03 0.62 -0.21 0.09 -0.10 0.01 0.00 0.02 10 1 -0.06 0.05 -0.66 0.41 0.01 0.00 -0.01 0.00 0.04 11 1 0.05 -0.03 0.38 -0.04 -0.01 0.00 -0.02 0.01 -0.17 12 6 -0.01 0.00 0.01 -0.22 0.01 0.04 0.03 -0.02 0.22 13 8 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.05 14 1 -0.02 0.00 -0.05 -0.35 -0.15 -0.02 -0.10 0.09 -0.94 15 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 -0.15 0.37 0.04 0.00 0.00 -0.05 17 1 0.00 0.00 0.00 -0.10 0.27 -0.33 0.00 -0.01 0.01 18 1 -0.01 0.01 -0.01 0.05 0.04 -0.08 -0.01 0.00 0.00 19 1 0.00 0.01 -0.01 0.07 -0.03 -0.03 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1103.7670 1129.7658 1192.3433 Red. masses -- 2.7835 2.1964 1.1554 Frc consts -- 1.9980 1.6517 0.9678 IR Inten -- 22.3509 29.6193 5.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.15 -0.05 0.09 -0.12 0.01 0.01 -0.02 2 8 -0.07 0.10 -0.12 0.07 -0.10 0.10 0.01 -0.02 0.02 3 6 -0.03 0.07 0.02 0.04 -0.02 -0.01 -0.02 0.00 0.00 4 6 0.07 0.02 -0.01 -0.11 0.01 0.01 -0.06 0.00 0.01 5 6 0.03 0.04 0.00 -0.06 0.03 0.01 -0.01 -0.01 0.00 6 6 0.10 0.01 -0.01 0.14 0.00 -0.02 -0.03 -0.03 0.00 7 6 0.06 -0.15 -0.02 -0.03 -0.05 0.00 0.06 0.02 -0.01 8 6 -0.17 0.01 0.02 -0.08 0.03 0.02 0.01 0.03 0.00 9 1 -0.42 0.46 0.10 -0.37 0.58 0.03 -0.18 0.39 0.03 10 1 0.35 -0.17 -0.05 -0.26 -0.05 0.03 0.67 0.00 -0.08 11 1 0.31 0.36 -0.01 0.36 0.35 -0.02 -0.29 -0.47 0.00 12 6 -0.03 0.00 0.01 0.07 -0.01 -0.01 0.01 -0.01 0.00 13 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.06 -0.05 -0.01 0.11 0.04 0.00 0.03 0.02 0.00 15 8 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 16 1 -0.06 0.11 0.01 0.08 -0.22 -0.03 0.05 -0.14 -0.02 17 1 0.05 -0.07 0.07 -0.03 0.05 -0.04 0.01 -0.07 0.08 18 1 0.05 -0.08 0.11 -0.04 0.08 -0.10 -0.05 0.01 -0.01 19 1 0.03 -0.09 0.09 -0.02 0.07 -0.06 -0.05 0.06 -0.04 28 29 30 A A A Frequencies -- 1198.2622 1231.3133 1261.4662 Red. masses -- 1.2555 1.4457 1.9085 Frc consts -- 1.0621 1.2914 1.7894 IR Inten -- 4.1306 17.8356 48.8472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.06 0.12 0.00 -0.09 -0.01 -0.01 0.02 2 8 0.02 0.05 0.03 -0.05 -0.01 0.06 -0.01 0.02 -0.01 3 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.02 -0.08 0.00 4 6 0.00 0.00 0.00 0.05 0.00 0.00 -0.02 0.05 0.00 5 6 0.00 0.00 0.00 0.04 0.03 0.00 0.12 0.21 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.02 -0.01 7 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.05 -0.01 8 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 0.00 0.00 9 1 0.00 0.00 -0.01 0.04 -0.08 -0.03 -0.08 0.21 0.03 10 1 0.03 0.00 0.00 -0.09 -0.03 0.01 -0.52 -0.04 0.06 11 1 -0.01 -0.01 0.00 0.04 0.07 0.00 -0.25 -0.57 -0.01 12 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 14 1 0.00 0.00 0.00 -0.06 -0.05 0.01 -0.27 -0.30 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.01 0.00 -0.03 0.11 0.01 0.06 -0.15 -0.02 17 1 0.16 0.16 0.20 0.13 -0.47 0.56 -0.01 0.06 -0.06 18 1 -0.10 0.53 -0.45 -0.34 0.12 -0.09 0.03 0.00 0.01 19 1 0.18 -0.19 0.57 -0.29 0.35 -0.15 0.02 -0.03 0.02 31 32 33 A A A Frequencies -- 1327.7325 1341.3193 1361.6407 Red. masses -- 4.2174 4.0454 3.1482 Frc consts -- 4.3805 4.2882 3.4390 IR Inten -- 286.4129 39.6417 107.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.06 0.01 -0.01 0.00 0.00 0.01 -0.02 2 8 -0.20 0.14 0.00 -0.02 -0.01 0.02 0.01 -0.03 0.01 3 6 0.30 -0.10 -0.05 0.15 0.13 -0.01 0.08 0.23 0.00 4 6 -0.08 0.03 0.01 0.00 0.30 0.03 -0.14 -0.04 0.01 5 6 -0.05 -0.12 0.00 -0.17 0.11 0.03 0.21 -0.05 -0.03 6 6 0.05 0.08 0.00 0.07 -0.12 -0.02 0.09 0.10 0.00 7 6 -0.08 0.11 0.02 0.01 -0.01 0.00 -0.16 -0.08 0.01 8 6 0.11 -0.18 -0.03 -0.13 -0.03 0.01 -0.01 -0.07 0.00 9 1 -0.23 0.51 0.06 0.20 -0.69 -0.06 0.13 -0.38 -0.05 10 1 -0.28 0.13 0.04 0.21 -0.03 -0.03 0.30 -0.10 -0.04 11 1 -0.08 -0.12 0.00 -0.04 -0.32 -0.02 0.02 -0.04 0.00 12 6 -0.01 0.01 0.00 0.08 -0.03 -0.01 -0.08 0.00 0.01 13 8 0.02 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 14 1 0.13 0.20 0.00 0.12 0.03 -0.01 -0.24 -0.19 0.01 15 8 -0.01 -0.01 0.00 -0.01 -0.20 -0.02 -0.04 0.04 0.01 16 1 0.06 -0.22 -0.02 -0.01 -0.14 -0.01 0.22 -0.63 -0.07 17 1 0.05 -0.08 0.02 0.03 0.04 -0.01 0.01 -0.04 0.06 18 1 -0.21 0.16 -0.05 -0.03 0.09 -0.06 0.00 -0.03 0.00 19 1 -0.23 0.19 -0.12 -0.09 0.08 -0.06 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1433.9612 1436.9120 1504.1974 Red. masses -- 1.6277 1.3895 1.2001 Frc consts -- 1.9719 1.6903 1.5999 IR Inten -- 83.5913 66.0129 0.2323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.05 -0.05 0.07 2 8 -0.02 0.01 0.00 -0.02 0.01 0.00 0.03 -0.02 0.01 3 6 0.00 -0.10 0.00 0.04 -0.05 -0.01 -0.02 0.00 0.00 4 6 0.05 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.03 0.00 5 6 0.06 0.03 -0.01 -0.03 -0.02 0.00 0.02 0.01 0.00 6 6 -0.08 -0.08 0.00 -0.04 -0.06 0.00 0.02 0.01 0.00 7 6 0.05 0.02 0.00 0.00 0.03 0.00 -0.02 -0.02 0.00 8 6 -0.02 0.08 0.01 0.00 0.03 0.00 0.00 0.04 0.00 9 1 0.07 -0.08 -0.01 0.04 -0.03 0.00 0.05 -0.06 -0.01 10 1 0.05 0.03 0.00 0.13 0.03 -0.01 0.08 -0.03 -0.01 11 1 0.14 0.30 0.01 0.12 0.21 0.00 0.00 -0.02 0.00 12 6 -0.07 -0.03 0.01 0.10 -0.01 -0.01 -0.01 0.01 0.00 13 8 0.03 -0.01 0.00 -0.03 0.08 0.01 0.00 -0.02 0.00 14 1 0.18 0.35 0.01 -0.45 -0.79 -0.02 0.02 0.04 0.00 15 8 -0.06 0.03 0.01 -0.01 0.03 0.00 0.02 0.01 0.00 16 1 0.28 -0.74 -0.09 0.07 -0.20 -0.03 -0.06 0.17 0.02 17 1 0.00 0.07 -0.08 -0.01 0.03 -0.07 -0.08 0.18 -0.58 18 1 -0.02 0.07 -0.03 -0.05 0.05 -0.02 -0.34 0.44 -0.19 19 1 -0.06 0.04 -0.05 -0.05 0.03 -0.04 -0.30 0.20 -0.29 37 38 39 A A A Frequencies -- 1520.9535 1530.5367 1547.8548 Red. masses -- 1.4666 1.8368 1.0516 Frc consts -- 1.9989 2.5352 1.4844 IR Inten -- 88.3090 82.6757 12.2449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 -0.02 -0.04 0.01 0.02 -0.03 -0.05 2 8 0.01 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 3 6 -0.06 -0.04 0.00 0.05 0.06 0.00 0.00 -0.01 0.00 4 6 -0.04 0.10 0.01 0.06 -0.14 -0.02 -0.01 0.00 0.00 5 6 0.09 -0.03 -0.01 -0.10 0.00 0.01 0.00 0.01 0.00 6 6 -0.01 -0.03 0.00 0.01 0.07 0.00 0.00 -0.01 0.00 7 6 -0.06 0.03 0.01 0.10 -0.05 -0.02 -0.01 0.00 0.00 8 6 0.05 -0.02 -0.01 -0.08 0.03 0.01 0.01 0.00 0.00 9 1 -0.02 0.12 0.01 0.00 -0.13 -0.01 0.01 0.00 0.00 10 1 0.13 0.04 -0.01 -0.25 -0.05 0.03 0.03 0.00 0.00 11 1 0.11 0.18 0.00 -0.19 -0.25 0.00 0.02 0.02 0.00 12 6 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.05 -0.06 0.00 0.04 0.03 0.00 0.00 0.00 0.00 15 8 0.01 -0.04 -0.01 -0.02 0.06 0.01 0.00 0.00 0.00 16 1 -0.07 0.20 0.02 0.08 -0.22 -0.03 -0.01 0.03 0.01 17 1 0.26 0.41 0.29 0.26 0.40 0.24 0.17 0.39 -0.11 18 1 0.54 0.06 -0.13 0.43 0.04 -0.11 -0.24 -0.39 0.25 19 1 -0.29 0.16 -0.31 -0.32 0.20 -0.25 -0.30 0.38 0.54 40 41 42 A A A Frequencies -- 1555.3814 1684.3069 1706.8894 Red. masses -- 3.5655 5.2580 6.2650 Frc consts -- 5.0821 8.7884 10.7542 IR Inten -- 95.5510 3.0071 30.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 2 8 0.06 -0.04 0.00 -0.04 0.03 0.00 0.02 0.00 0.00 3 6 -0.12 0.12 0.02 0.18 -0.23 -0.03 -0.19 -0.21 0.01 4 6 0.03 0.18 0.01 -0.25 0.06 0.03 0.26 0.15 -0.02 5 6 0.06 -0.23 -0.03 0.13 -0.17 -0.03 -0.15 -0.17 0.00 6 6 -0.09 0.11 0.02 -0.01 0.13 0.01 0.24 0.29 -0.01 7 6 0.22 0.02 -0.02 0.13 -0.11 -0.02 -0.26 -0.12 0.02 8 6 -0.05 -0.12 0.00 -0.17 0.31 0.04 0.07 0.13 0.00 9 1 -0.26 0.23 0.04 0.21 -0.43 -0.04 0.17 -0.03 -0.02 10 1 -0.61 0.05 0.07 -0.10 -0.12 0.00 0.24 -0.16 -0.04 11 1 -0.20 -0.03 0.02 -0.14 -0.08 0.01 -0.15 -0.42 -0.01 12 6 -0.01 -0.06 0.00 -0.02 -0.05 0.00 0.02 -0.05 -0.01 13 8 0.02 0.08 0.01 0.01 0.04 0.00 0.01 0.06 0.00 14 1 -0.10 -0.19 -0.01 -0.03 -0.06 0.00 0.01 -0.06 -0.01 15 8 -0.03 -0.05 0.00 0.04 -0.02 -0.01 -0.05 -0.02 0.00 16 1 0.06 -0.22 -0.03 -0.14 0.50 0.06 0.14 -0.42 -0.05 17 1 -0.05 0.02 -0.25 -0.02 -0.05 0.10 -0.01 0.01 -0.02 18 1 -0.23 0.10 -0.02 0.04 -0.12 0.06 -0.01 -0.01 0.01 19 1 -0.06 0.06 0.03 0.10 -0.05 0.10 0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1807.5322 3060.0876 3077.0643 Red. masses -- 8.8994 1.0872 1.0389 Frc consts -- 17.1310 5.9980 5.7957 IR Inten -- 306.8685 96.8630 53.3923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.13 0.64 0.04 -0.07 0.05 0.01 0.00 0.00 0.00 13 8 -0.06 -0.41 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.44 -0.21 0.03 0.81 -0.56 -0.14 -0.02 0.01 0.00 15 8 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.32 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.01 0.01 0.00 0.00 0.31 -0.14 -0.11 18 1 -0.01 -0.02 0.01 0.00 0.01 0.01 0.11 0.45 0.70 19 1 0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.27 -0.30 0.05 46 47 48 A A A Frequencies -- 3166.0016 3203.6909 3204.4163 Red. masses -- 1.0959 1.0898 1.1066 Frc consts -- 6.4720 6.5903 6.6949 IR Inten -- 24.6399 3.1035 16.9431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.04 0.00 0.00 0.00 0.09 0.00 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.07 0.04 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.20 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.83 -0.49 -0.13 0.01 -0.01 0.00 12 6 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 0.02 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.39 -0.15 -0.12 0.01 0.00 0.00 -0.72 0.32 0.25 18 1 -0.06 -0.27 -0.43 0.00 0.00 0.00 0.03 0.05 0.07 19 1 -0.50 -0.53 0.11 0.00 0.00 0.00 -0.36 -0.40 0.07 49 50 51 A A A Frequencies -- 3232.3628 3247.3923 3502.6410 Red. masses -- 1.0900 1.0968 1.0671 Frc consts -- 6.7096 6.8150 7.7131 IR Inten -- 3.9321 4.9627 243.9157 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.04 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 8 6 -0.07 -0.04 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 9 1 0.76 0.40 -0.06 0.44 0.22 -0.03 0.00 0.00 0.00 10 1 -0.02 -0.47 -0.03 0.03 0.85 0.06 0.00 0.00 0.00 11 1 0.11 -0.06 -0.02 -0.13 0.07 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.01 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.38 -0.06 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 19 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1071.446143 1786.042861 2759.012276 X 0.998414 -0.055220 0.011001 Y 0.055293 0.998449 -0.006435 Z -0.010628 0.007033 0.999919 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08084 0.04849 0.03139 Rotational constants (GHZ): 1.68440 1.01047 0.65413 Zero-point vibrational energy 393088.8 (Joules/Mol) 93.95048 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.29 153.73 222.12 247.40 317.37 (Kelvin) 390.43 424.88 488.51 536.80 625.10 682.29 769.37 810.03 866.63 950.49 1039.15 1066.89 1079.49 1158.28 1246.03 1355.29 1420.31 1457.05 1492.28 1588.07 1625.48 1715.51 1724.03 1771.58 1814.97 1910.31 1929.86 1959.09 2063.15 2067.39 2164.20 2188.31 2202.10 2227.02 2237.84 2423.34 2455.83 2600.63 4402.78 4427.20 4555.16 4609.39 4610.43 4650.64 4672.27 5039.51 Zero-point correction= 0.149720 (Hartree/Particle) Thermal correction to Energy= 0.159358 Thermal correction to Enthalpy= 0.160302 Thermal correction to Gibbs Free Energy= 0.114737 Sum of electronic and zero-point Energies= -534.946884 Sum of electronic and thermal Energies= -534.937245 Sum of electronic and thermal Enthalpies= -534.936301 Sum of electronic and thermal Free Energies= -534.981867 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.999 36.217 95.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.047 Vibrational 98.221 30.255 24.887 Vibration 1 0.600 1.961 3.821 Vibration 2 0.606 1.944 3.325 Vibration 3 0.620 1.898 2.618 Vibration 4 0.626 1.877 2.414 Vibration 5 0.647 1.810 1.954 Vibration 6 0.675 1.726 1.588 Vibration 7 0.690 1.682 1.443 Vibration 8 0.719 1.597 1.214 Vibration 9 0.745 1.527 1.067 Vibration 10 0.795 1.395 0.844 Vibration 11 0.831 1.307 0.726 Vibration 12 0.890 1.173 0.577 Vibration 13 0.919 1.111 0.518 Vibration 14 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.167829D-52 -52.775133 -121.519235 Total V=0 0.123300D+17 16.090962 37.050810 Vib (Bot) 0.276878D-66 -66.557711 -153.254793 Vib (Bot) 1 0.248272D+01 0.394928 0.909356 Vib (Bot) 2 0.191806D+01 0.282863 0.651316 Vib (Bot) 3 0.131178D+01 0.117860 0.271383 Vib (Bot) 4 0.117124D+01 0.068647 0.158065 Vib (Bot) 5 0.896519D+00 -0.047441 -0.109236 Vib (Bot) 6 0.711701D+00 -0.147702 -0.340098 Vib (Bot) 7 0.645697D+00 -0.189971 -0.437425 Vib (Bot) 8 0.547046D+00 -0.261976 -0.603221 Vib (Bot) 9 0.486934D+00 -0.312530 -0.719626 Vib (Bot) 10 0.399640D+00 -0.398331 -0.917191 Vib (Bot) 11 0.354424D+00 -0.450476 -1.037260 Vib (Bot) 12 0.297756D+00 -0.526139 -1.211480 Vib (Bot) 13 0.275253D+00 -0.560267 -1.290063 Vib (Bot) 14 0.247302D+00 -0.606772 -1.397143 Vib (V=0) 0.203416D+03 2.308385 5.315252 Vib (V=0) 1 0.303257D+01 0.481811 1.109411 Vib (V=0) 2 0.248216D+01 0.394830 0.909130 Vib (V=0) 3 0.190384D+01 0.279630 0.643871 Vib (V=0) 4 0.177350D+01 0.248832 0.572957 Vib (V=0) 5 0.152652D+01 0.183703 0.422991 Vib (V=0) 6 0.136978D+01 0.136651 0.314651 Vib (V=0) 7 0.131665D+01 0.119472 0.275094 Vib (V=0) 8 0.124112D+01 0.093814 0.216015 Vib (V=0) 9 0.119793D+01 0.078431 0.180594 Vib (V=0) 10 0.114009D+01 0.056938 0.131105 Vib (V=0) 11 0.111288D+01 0.046447 0.106947 Vib (V=0) 12 0.108194D+01 0.034205 0.078759 Vib (V=0) 13 0.107076D+01 0.029691 0.068367 Vib (V=0) 14 0.105782D+01 0.024410 0.056206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.822535D+06 5.915154 13.620146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017981 0.000011145 0.000021888 2 8 0.000050189 -0.000024982 -0.000002688 3 6 -0.000091402 -0.000024167 -0.000035615 4 6 -0.000056916 0.000034603 0.000035219 5 6 0.000005063 0.000087153 -0.000025151 6 6 0.000031278 -0.000125245 -0.000020753 7 6 -0.000028752 0.000036938 -0.000009661 8 6 0.000019902 -0.000003605 -0.000016045 9 1 -0.000013610 0.000000981 -0.000022962 10 1 -0.000002170 0.000012151 -0.000021687 11 1 -0.000006188 0.000043045 -0.000001710 12 6 -0.000068699 -0.000205185 -0.000053482 13 8 0.000075511 0.000145608 0.000080728 14 1 0.000047886 0.000021492 0.000048087 15 8 -0.000015563 0.000100632 -0.000033016 16 1 0.000043409 -0.000028170 0.000080263 17 1 0.000008965 -0.000019156 -0.000012081 18 1 0.000002761 -0.000026468 -0.000013490 19 1 0.000016317 -0.000036770 0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205185 RMS 0.000053532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166293 RMS 0.000033402 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 --- 0.00311 0.00857 0.01095 0.01207 0.01717 Eigenvalues --- 0.01920 0.02062 0.02354 0.02445 0.02547 Eigenvalues --- 0.02897 0.03071 0.05144 0.08247 0.09045 Eigenvalues --- 0.09203 0.10866 0.11778 0.12290 0.13730 Eigenvalues --- 0.13995 0.17493 0.18797 0.18864 0.19013 Eigenvalues --- 0.19897 0.20989 0.21372 0.22249 0.24508 Eigenvalues --- 0.25675 0.29747 0.32019 0.33671 0.33995 Eigenvalues --- 0.35247 0.35755 0.36273 0.36942 0.37092 Eigenvalues --- 0.37860 0.39690 0.41501 0.44175 0.46381 Eigenvalues --- 0.49879 0.51077 0.53483 0.56723 0.65521 Eigenvalues --- 0.86435 Angle between quadratic step and forces= 68.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048392 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69115 -0.00002 0.00000 -0.00004 -0.00004 2.69111 R2 2.06085 -0.00001 0.00000 -0.00002 -0.00002 2.06083 R3 2.07262 0.00000 0.00000 -0.00001 -0.00001 2.07261 R4 2.06476 0.00002 0.00000 0.00005 0.00005 2.06481 R5 2.57777 -0.00006 0.00000 -0.00016 -0.00016 2.57761 R6 2.66369 -0.00004 0.00000 -0.00012 -0.00012 2.66356 R7 2.61848 -0.00001 0.00000 0.00005 0.00005 2.61853 R8 2.66223 0.00003 0.00000 0.00005 0.00005 2.66228 R9 2.53120 -0.00008 0.00000 -0.00004 -0.00004 2.53116 R10 2.65403 -0.00008 0.00000 -0.00022 -0.00022 2.65381 R11 2.75973 0.00008 0.00000 0.00024 0.00024 2.75997 R12 2.60887 0.00005 0.00000 0.00015 0.00015 2.60902 R13 2.05474 0.00000 0.00000 -0.00002 -0.00002 2.05473 R14 2.64694 0.00001 0.00000 -0.00004 -0.00004 2.64690 R15 2.04885 0.00000 0.00000 -0.00001 -0.00001 2.04884 R16 2.05169 0.00000 0.00000 0.00001 0.00001 2.05170 R17 2.31091 -0.00017 0.00000 -0.00024 -0.00024 2.31066 R18 2.09047 0.00006 0.00000 0.00020 0.00020 2.09066 R19 1.85813 0.00005 0.00000 0.00010 0.00010 1.85823 A1 1.85074 0.00001 0.00000 0.00007 0.00007 1.85082 A2 1.92602 0.00001 0.00000 0.00003 0.00003 1.92604 A3 1.94176 -0.00002 0.00000 -0.00007 -0.00007 1.94169 A4 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A5 1.91613 0.00000 0.00000 0.00005 0.00005 1.91617 A6 1.91759 0.00000 0.00000 -0.00008 -0.00008 1.91751 A7 2.00254 -0.00002 0.00000 0.00001 0.00001 2.00255 A8 2.10831 0.00000 0.00000 0.00007 0.00007 2.10839 A9 2.08538 0.00004 0.00000 0.00014 0.00014 2.08552 A10 2.08843 -0.00004 0.00000 -0.00021 -0.00021 2.08823 A11 2.07300 0.00006 0.00000 0.00024 0.00024 2.07324 A12 2.06440 -0.00002 0.00000 0.00001 0.00001 2.06441 A13 2.14577 -0.00004 0.00000 -0.00025 -0.00025 2.14553 A14 2.10154 -0.00002 0.00000 -0.00005 -0.00005 2.10149 A15 2.09364 0.00006 0.00000 0.00020 0.00020 2.09384 A16 2.08795 -0.00004 0.00000 -0.00016 -0.00016 2.08779 A17 2.10223 -0.00002 0.00000 -0.00010 -0.00010 2.10213 A18 2.07088 0.00003 0.00000 0.00032 0.00032 2.07119 A19 2.11007 -0.00002 0.00000 -0.00022 -0.00022 2.10985 A20 2.07870 0.00002 0.00000 0.00009 0.00009 2.07879 A21 2.10883 -0.00001 0.00000 -0.00008 -0.00008 2.10875 A22 2.09564 0.00000 0.00000 -0.00001 -0.00001 2.09563 A23 2.12233 0.00000 0.00000 0.00003 0.00003 2.12236 A24 2.04635 -0.00001 0.00000 -0.00007 -0.00007 2.04628 A25 2.11445 0.00001 0.00000 0.00004 0.00004 2.11450 A26 2.17457 0.00004 0.00000 0.00012 0.00012 2.17469 A27 2.02047 -0.00003 0.00000 -0.00022 -0.00022 2.02025 A28 2.08815 -0.00001 0.00000 0.00010 0.00010 2.08825 A29 1.88021 -0.00008 0.00000 -0.00020 -0.00020 1.88001 D1 -3.10427 0.00000 0.00000 0.00086 0.00086 -3.10341 D2 -1.03694 0.00001 0.00000 0.00092 0.00092 -1.03602 D3 1.09631 0.00000 0.00000 0.00079 0.00079 1.09711 D4 -1.18296 0.00001 0.00000 0.00029 0.00029 -1.18268 D5 2.00820 0.00001 0.00000 0.00005 0.00005 2.00825 D6 -3.10693 0.00000 0.00000 -0.00001 -0.00001 -3.10694 D7 0.02862 0.00000 0.00000 0.00030 0.00030 0.02893 D8 -0.01499 0.00000 0.00000 0.00024 0.00024 -0.01475 D9 3.12056 0.00001 0.00000 0.00055 0.00055 3.12111 D10 3.09586 0.00000 0.00000 0.00005 0.00005 3.09591 D11 -0.03557 0.00000 0.00000 0.00011 0.00011 -0.03546 D12 0.00327 0.00000 0.00000 -0.00019 -0.00019 0.00308 D13 -3.12816 0.00000 0.00000 -0.00013 -0.00013 -3.12829 D14 0.01415 0.00000 0.00000 -0.00003 -0.00003 0.01412 D15 -3.13919 0.00000 0.00000 -0.00079 -0.00079 -3.13998 D16 -3.12110 0.00000 0.00000 -0.00036 -0.00036 -3.12146 D17 0.00874 -0.00001 0.00000 -0.00111 -0.00111 0.00763 D18 -3.13740 0.00004 0.00000 0.00143 0.00143 -3.13597 D19 -0.00212 0.00004 0.00000 0.00175 0.00175 -0.00036 D20 -0.00137 -0.00001 0.00000 -0.00023 -0.00023 -0.00160 D21 3.13572 0.00000 0.00000 0.00006 0.00006 3.13578 D22 -3.13125 0.00000 0.00000 0.00052 0.00052 -3.13074 D23 0.00584 0.00001 0.00000 0.00081 0.00081 0.00665 D24 -0.00031 0.00003 0.00000 0.00100 0.00100 0.00069 D25 3.14043 0.00001 0.00000 0.00095 0.00095 3.14138 D26 3.12963 0.00002 0.00000 0.00025 0.00025 3.12988 D27 -0.01282 0.00000 0.00000 0.00020 0.00020 -0.01262 D28 -0.01049 0.00000 0.00000 0.00028 0.00028 -0.01021 D29 3.13644 0.00001 0.00000 0.00030 0.00030 3.13674 D30 3.13570 -0.00001 0.00000 -0.00002 -0.00002 3.13568 D31 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D32 0.00964 0.00000 0.00000 -0.00007 -0.00007 0.00957 D33 3.14067 0.00000 0.00000 -0.00013 -0.00013 3.14054 D34 -3.13725 0.00000 0.00000 -0.00009 -0.00009 -3.13735 D35 -0.00622 0.00000 0.00000 -0.00015 -0.00015 -0.00637 Item Value Threshold Converged? 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 21 minutes 11.6 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 28 19:32:22 2018.