Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199585/Gau-607462.inp" -scrdir="/scratch/webmo-1704971/199585/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 607463. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C9H6O2 syn 3-phenyl-2-propynoic acid ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.69534 -1.20627 0.00001 C -2.08233 -1.21131 0. C -2.79171 -0.00053 0. C -2.08298 1.21124 -0.00001 C -0.69606 1.20592 -0.00001 H -0.15601 2.14479 -0.00001 H -2.63087 2.14477 -0.00001 C -4.21487 0.00768 0. C -5.42118 0.04281 0. C -6.86333 0.13131 0. O -7.47676 1.1624 -0.00001 O -7.50989 -1.06493 0. H -8.46608 -0.92077 0. H -2.62727 -2.14677 0.00001 H -0.15477 -2.14485 0.00001 H 1.0833 0.0002 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 estimate D2E/DX2 ! ! R2 R(1,6) 1.3924 estimate D2E/DX2 ! ! R3 R(1,17) 1.0833 estimate D2E/DX2 ! ! R4 R(2,3) 1.387 estimate D2E/DX2 ! ! R5 R(2,16) 1.0831 estimate D2E/DX2 ! ! R6 R(3,4) 1.4033 estimate D2E/DX2 ! ! R7 R(3,15) 1.0826 estimate D2E/DX2 ! ! R8 R(4,5) 1.4038 estimate D2E/DX2 ! ! R9 R(4,9) 1.4232 estimate D2E/DX2 ! ! R10 R(5,6) 1.3869 estimate D2E/DX2 ! ! R11 R(5,8) 1.0824 estimate D2E/DX2 ! ! R12 R(6,7) 1.0831 estimate D2E/DX2 ! ! R13 R(9,10) 1.2068 estimate D2E/DX2 ! ! R14 R(10,11) 1.4449 estimate D2E/DX2 ! ! R15 R(11,12) 1.1998 estimate D2E/DX2 ! ! R16 R(11,13) 1.3598 estimate D2E/DX2 ! ! R17 R(13,14) 0.967 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0457 estimate D2E/DX2 ! ! A2 A(2,1,17) 119.9714 estimate D2E/DX2 ! ! A3 A(6,1,17) 119.9829 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1691 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.0998 estimate D2E/DX2 ! ! A6 A(3,2,16) 119.7312 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1575 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.4307 estimate D2E/DX2 ! ! A9 A(4,3,15) 119.4118 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3121 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.6962 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.9917 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1027 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.2694 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.628 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.213 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0983 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.6887 estimate D2E/DX2 ! ! A19 A(10,11,12) 124.2613 estimate D2E/DX2 ! ! A20 A(10,11,13) 114.8796 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.8592 estimate D2E/DX2 ! ! A22 A(11,13,14) 109.8173 estimate D2E/DX2 ! ! A23 L(4,9,10,8,-1) 178.6624 estimate D2E/DX2 ! ! A24 L(9,10,11,8,-1) 178.1568 estimate D2E/DX2 ! ! A25 L(4,9,10,8,-2) 180.0 estimate D2E/DX2 ! ! A26 L(9,10,11,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 180.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(16,2,3,4) -180.0 estimate D2E/DX2 ! ! D12 D(16,2,3,15) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(15,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,12) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,11,13) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,11,12) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(10,11,13,14) 180.0 estimate D2E/DX2 ! ! D30 D(12,11,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.695338 -1.206265 0.000005 3 6 0 -2.082328 -1.211306 0.000005 4 6 0 -2.791714 -0.000527 -0.000001 5 6 0 -2.082984 1.211239 -0.000006 6 6 0 -0.696057 1.205924 -0.000005 7 1 0 -0.156007 2.144786 -0.000009 8 1 0 -2.630867 2.144770 -0.000010 9 6 0 -4.214871 0.007683 -0.000001 10 6 0 -5.421177 0.042814 -0.000001 11 6 0 -6.863326 0.131306 -0.000002 12 8 0 -7.476763 1.162404 -0.000007 13 8 0 -7.509885 -1.064933 0.000003 14 1 0 -8.466084 -0.920772 0.000002 15 1 0 -2.627270 -2.146765 0.000009 16 1 0 -0.154766 -2.144854 0.000009 17 1 0 1.083302 0.000200 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392325 0.000000 3 C 2.409015 1.386999 0.000000 4 C 2.791714 2.418387 1.403287 0.000000 5 C 2.409548 2.787452 2.422545 1.403807 0.000000 6 C 1.392389 2.412189 2.786530 2.418120 1.386937 7 H 2.150452 3.394175 3.869634 3.398429 2.141203 8 H 3.394333 3.869846 3.400609 2.151318 1.082431 9 C 4.214878 3.723007 2.456354 1.423181 2.448160 10 C 5.421346 4.888124 3.566613 2.629820 3.536771 11 C 6.864582 6.311353 4.965939 4.073746 4.900809 12 O 7.566582 7.183197 5.893592 4.827224 5.394000 13 O 7.585015 6.816012 5.429530 4.836745 5.884914 14 H 8.516009 7.775989 6.390364 5.748507 6.729743 15 H 3.392808 2.148698 1.082610 2.152529 3.401829 16 H 2.150430 1.083129 2.141730 3.398769 3.870579 17 H 1.083302 2.149213 3.389537 3.875016 3.389983 6 7 8 9 10 6 C 0.000000 7 H 1.083105 0.000000 8 H 2.150563 2.474860 0.000000 9 C 3.717235 4.587111 2.660115 0.000000 10 C 4.866167 5.669242 3.493429 1.206817 0.000000 11 C 6.260193 7.003016 4.686976 2.651339 1.444861 12 O 6.780846 7.386375 4.944467 3.460249 2.340708 13 O 7.182273 8.023828 5.840121 3.465202 2.364277 14 H 8.055815 8.857485 6.591457 4.351419 3.193737 15 H 3.869122 4.952227 4.291537 2.676214 3.549672 16 H 3.394217 4.289640 4.952974 4.595418 5.702717 17 H 2.149393 2.476921 4.288850 5.298178 6.504619 11 12 13 14 15 11 C 0.000000 12 O 1.199778 0.000000 13 O 1.359789 2.227583 0.000000 14 H 1.917212 2.306161 0.967006 0.000000 15 H 4.809759 5.870961 5.001029 5.966139 0.000000 16 H 7.084185 8.034276 7.433976 8.400976 2.472505 17 H 7.947709 8.638601 8.658947 9.593694 4.286934 16 17 16 H 0.000000 17 H 2.476705 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.709646 0.003701 0.000001 2 6 0 -3.017138 1.211593 0.000006 3 6 0 -1.630164 1.219886 0.000006 4 6 0 -0.917941 0.010774 0.000000 5 6 0 -1.623827 -1.202651 -0.000005 6 6 0 -3.010763 -1.200588 -0.000005 7 1 0 -3.548610 -2.140713 -0.000009 8 1 0 -1.073757 -2.134894 -0.000009 9 6 0 0.505232 0.005901 -0.000000 10 6 0 1.711617 -0.026402 -0.000001 11 6 0 3.153969 -0.111512 -0.000001 12 8 0 3.769822 -1.141169 -0.000006 13 8 0 3.797722 1.086240 0.000004 14 1 0 4.754256 0.944321 0.000003 15 1 0 -1.087417 2.156620 0.000010 16 1 0 -3.559909 2.148912 0.000010 17 1 0 -4.792944 0.000961 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9050811 0.4411583 0.3963792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 495.1016182231 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.36D-06 NBF= 333 NBsUse= 331 1.00D-06 EigRej= 1.86D-07 NBFU= 331 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -497.122415218 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0039 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17934 -19.12541 -10.33298 -10.22124 -10.20689 Alpha occ. eigenvalues -- -10.20128 -10.20091 -10.19888 -10.19638 -10.19616 Alpha occ. eigenvalues -- -10.19533 -1.12287 -1.03389 -0.88949 -0.81372 Alpha occ. eigenvalues -- -0.77455 -0.76874 -0.69359 -0.64137 -0.63280 Alpha occ. eigenvalues -- -0.57451 -0.55455 -0.50380 -0.49453 -0.48427 Alpha occ. eigenvalues -- -0.46685 -0.45940 -0.44834 -0.42181 -0.40585 Alpha occ. eigenvalues -- -0.38383 -0.37473 -0.34312 -0.33148 -0.32029 Alpha occ. eigenvalues -- -0.28793 -0.28142 -0.26228 Alpha virt. eigenvalues -- -0.08155 -0.03580 -0.00955 -0.00531 0.00034 Alpha virt. eigenvalues -- 0.01513 0.01831 0.02512 0.04180 0.04409 Alpha virt. eigenvalues -- 0.04508 0.05473 0.06427 0.07109 0.07581 Alpha virt. eigenvalues -- 0.08061 0.08739 0.09621 0.09680 0.10606 Alpha virt. eigenvalues -- 0.12660 0.12934 0.13192 0.13287 0.13917 Alpha virt. eigenvalues -- 0.14567 0.15043 0.15656 0.15919 0.16187 Alpha virt. eigenvalues -- 0.16562 0.17806 0.18968 0.19343 0.19450 Alpha virt. eigenvalues -- 0.20038 0.20092 0.20157 0.20952 0.21753 Alpha virt. eigenvalues -- 0.22185 0.22526 0.22983 0.24376 0.25120 Alpha virt. eigenvalues -- 0.25784 0.26339 0.27746 0.28429 0.28494 Alpha virt. eigenvalues -- 0.28911 0.29298 0.30464 0.30750 0.31520 Alpha virt. eigenvalues -- 0.32346 0.35270 0.36185 0.36716 0.37988 Alpha virt. eigenvalues -- 0.39625 0.43117 0.46660 0.48036 0.48442 Alpha virt. eigenvalues -- 0.49038 0.50129 0.50798 0.51341 0.51526 Alpha virt. eigenvalues -- 0.52292 0.52336 0.52747 0.54143 0.55085 Alpha virt. eigenvalues -- 0.56248 0.56647 0.57269 0.58807 0.59165 Alpha virt. eigenvalues -- 0.60306 0.61917 0.62033 0.62700 0.62950 Alpha virt. eigenvalues -- 0.63771 0.66713 0.66757 0.67378 0.68792 Alpha virt. eigenvalues -- 0.70118 0.70659 0.71935 0.73471 0.74149 Alpha virt. eigenvalues -- 0.74385 0.75295 0.75301 0.76462 0.78483 Alpha virt. eigenvalues -- 0.78820 0.79107 0.80563 0.81397 0.83460 Alpha virt. eigenvalues -- 0.83547 0.83955 0.85653 0.87297 0.89525 Alpha virt. eigenvalues -- 0.92717 0.93940 0.96125 0.97646 1.00321 Alpha virt. eigenvalues -- 1.01122 1.02155 1.04838 1.06746 1.07125 Alpha virt. eigenvalues -- 1.08795 1.09499 1.11862 1.13098 1.14006 Alpha virt. eigenvalues -- 1.14035 1.17038 1.20717 1.20904 1.21712 Alpha virt. eigenvalues -- 1.22011 1.22389 1.27159 1.28079 1.29263 Alpha virt. eigenvalues -- 1.29917 1.31442 1.31878 1.32404 1.35588 Alpha virt. eigenvalues -- 1.36700 1.39067 1.43861 1.46550 1.47535 Alpha virt. eigenvalues -- 1.49760 1.51063 1.51606 1.52860 1.53216 Alpha virt. eigenvalues -- 1.55809 1.56881 1.59612 1.60662 1.62710 Alpha virt. eigenvalues -- 1.63970 1.69984 1.70763 1.73795 1.75177 Alpha virt. eigenvalues -- 1.76277 1.81227 1.89488 1.92215 1.93303 Alpha virt. eigenvalues -- 1.93796 1.98098 2.04815 2.06235 2.10590 Alpha virt. eigenvalues -- 2.12315 2.17577 2.18902 2.21535 2.22072 Alpha virt. eigenvalues -- 2.31559 2.32192 2.35402 2.38890 2.52629 Alpha virt. eigenvalues -- 2.54495 2.58831 2.62470 2.63986 2.65432 Alpha virt. eigenvalues -- 2.65878 2.67989 2.71132 2.71975 2.72220 Alpha virt. eigenvalues -- 2.74510 2.75508 2.81994 2.82085 2.84830 Alpha virt. eigenvalues -- 2.84907 2.89043 2.91254 2.96187 2.97009 Alpha virt. eigenvalues -- 3.03610 3.04584 3.08435 3.08869 3.11078 Alpha virt. eigenvalues -- 3.12409 3.15637 3.15788 3.16537 3.19283 Alpha virt. eigenvalues -- 3.20664 3.23765 3.25185 3.25750 3.27056 Alpha virt. eigenvalues -- 3.27244 3.28379 3.29408 3.29688 3.30469 Alpha virt. eigenvalues -- 3.33588 3.38136 3.40332 3.40682 3.41573 Alpha virt. eigenvalues -- 3.43500 3.44001 3.44956 3.46676 3.47393 Alpha virt. eigenvalues -- 3.51205 3.55492 3.55939 3.56848 3.57188 Alpha virt. eigenvalues -- 3.57513 3.59305 3.59447 3.60193 3.68087 Alpha virt. eigenvalues -- 3.68294 3.69163 3.72882 3.73575 3.74581 Alpha virt. eigenvalues -- 3.80473 3.81494 3.85031 3.88070 3.90089 Alpha virt. eigenvalues -- 3.91766 3.93453 3.94606 3.96854 3.98922 Alpha virt. eigenvalues -- 4.06746 4.10979 4.25256 4.31958 4.52301 Alpha virt. eigenvalues -- 4.52753 4.60684 4.79651 4.84124 4.93733 Alpha virt. eigenvalues -- 4.95773 5.04052 5.24532 5.27561 5.46127 Alpha virt. eigenvalues -- 5.76120 6.10768 6.74430 6.80713 6.88817 Alpha virt. eigenvalues -- 6.95491 7.00480 7.06310 7.14722 7.22382 Alpha virt. eigenvalues -- 7.31080 7.35064 23.59376 23.75054 23.99176 Alpha virt. eigenvalues -- 24.00780 24.08443 24.10723 24.11243 24.20820 Alpha virt. eigenvalues -- 24.73958 49.91789 50.01362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029335 0.263400 0.248202 -0.270083 0.234097 0.273397 2 C 0.263400 5.641288 -0.730880 0.255973 0.138448 0.163806 3 C 0.248202 -0.730880 8.158712 -0.199840 -1.633139 0.094559 4 C -0.270083 0.255973 -0.199840 5.872927 -0.012418 0.183931 5 C 0.234097 0.138448 -1.633139 -0.012418 8.210099 -0.783126 6 C 0.273397 0.163806 0.094559 0.183931 -0.783126 5.743885 7 H -0.069016 0.023156 -0.004382 0.023998 -0.074952 0.437820 8 H 0.025773 -0.005086 0.001830 -0.096562 0.512307 -0.103120 9 C -0.060498 0.068589 0.051197 -0.224310 0.018599 0.095032 10 C -0.004594 -0.002964 -0.083535 -0.023083 -0.093072 0.005571 11 C 0.004141 -0.021768 0.105929 -0.188777 -0.046723 -0.002419 12 O 0.000126 -0.000685 0.006316 0.019177 -0.009323 0.000439 13 O 0.000145 -0.000069 -0.007777 0.026488 0.005810 -0.000540 14 H -0.000009 -0.000038 0.001196 -0.003952 -0.001199 0.000036 15 H 0.025914 -0.104793 0.510586 -0.098622 0.004224 -0.006880 16 H -0.069351 0.440007 -0.073691 0.023654 -0.007739 0.025580 17 H 0.430940 -0.062806 0.017245 -0.000209 0.014899 -0.061333 7 8 9 10 11 12 1 C -0.069016 0.025773 -0.060498 -0.004594 0.004141 0.000126 2 C 0.023156 -0.005086 0.068589 -0.002964 -0.021768 -0.000685 3 C -0.004382 0.001830 0.051197 -0.083535 0.105929 0.006316 4 C 0.023998 -0.096562 -0.224310 -0.023083 -0.188777 0.019177 5 C -0.074952 0.512307 0.018599 -0.093072 -0.046723 -0.009323 6 C 0.437820 -0.103120 0.095032 0.005571 -0.002419 0.000439 7 H 0.578230 -0.006395 0.002835 0.000921 0.000131 0.000000 8 H -0.006395 0.553547 0.000721 0.004077 0.003405 -0.000009 9 C 0.002835 0.000721 6.296759 0.116954 -0.122988 -0.038811 10 C 0.000921 0.004077 0.116954 5.636864 0.262379 0.049921 11 C 0.000131 0.003405 -0.122988 0.262379 4.934540 0.315700 12 O 0.000000 -0.000009 -0.038811 0.049921 0.315700 8.154826 13 O 0.000000 0.000010 -0.034213 0.052638 0.191832 -0.072560 14 H 0.000000 -0.000001 0.000385 -0.058722 0.058254 0.012806 15 H 0.000090 -0.000412 -0.000249 0.006139 0.006286 0.000005 16 H -0.000421 0.000089 0.002208 0.000057 -0.000096 0.000000 17 H -0.005769 -0.000364 -0.000351 -0.000281 -0.000028 -0.000000 13 14 15 16 17 1 C 0.000145 -0.000009 0.025914 -0.069351 0.430940 2 C -0.000069 -0.000038 -0.104793 0.440007 -0.062806 3 C -0.007777 0.001196 0.510586 -0.073691 0.017245 4 C 0.026488 -0.003952 -0.098622 0.023654 -0.000209 5 C 0.005810 -0.001199 0.004224 -0.007739 0.014899 6 C -0.000540 0.000036 -0.006880 0.025580 -0.061333 7 H 0.000000 0.000000 0.000090 -0.000421 -0.005769 8 H 0.000010 -0.000001 -0.000412 0.000089 -0.000364 9 C -0.034213 0.000385 -0.000249 0.002208 -0.000351 10 C 0.052638 -0.058722 0.006139 0.000057 -0.000281 11 C 0.191832 0.058254 0.006286 -0.000096 -0.000028 12 O -0.072560 0.012806 0.000005 0.000000 -0.000000 13 O 7.992306 0.240883 0.000050 -0.000000 -0.000000 14 H 0.240883 0.451820 0.000003 -0.000000 0.000000 15 H 0.000050 0.000003 0.557792 -0.006449 -0.000372 16 H -0.000000 -0.000000 -0.006449 0.578534 -0.005749 17 H -0.000000 0.000000 -0.000372 -0.005749 0.581108 Mulliken charges: 1 1 C -0.061922 2 C -0.065577 3 C -0.462529 4 C 0.711706 5 C -0.476793 6 C -0.066639 7 H 0.093757 8 H 0.110191 9 C -0.171857 10 C 0.130731 11 C 0.500202 12 O -0.437929 13 O -0.395002 14 H 0.298537 15 H 0.106688 16 H 0.093366 17 H 0.093069 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031148 2 C 0.027789 3 C -0.355841 4 C 0.711706 5 C -0.366602 6 C 0.027118 9 C -0.171857 10 C 0.130731 11 C 0.500202 12 O -0.437929 13 O -0.096465 Electronic spatial extent (au): = 2575.1119 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8579 Y= 1.3685 Z= 0.0000 Tot= 3.1687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8108 YY= -61.7011 ZZ= -65.9441 XY= 7.3077 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0079 YY= -1.8824 ZZ= -6.1254 XY= 7.3077 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.5648 YYY= 2.0739 ZZZ= -0.0000 XYY= -17.2307 XXY= 37.4863 XXZ= 0.0002 XZZ= 18.9849 YZZ= -0.2144 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2384.4605 YYYY= -389.0970 ZZZZ= -73.4427 XXXY= 192.8970 XXXZ= 0.0010 YYYX= 11.0364 YYYZ= -0.0006 ZZZX= 0.0004 ZZZY= -0.0008 XXYY= -562.8055 XXZZ= -521.9906 YYZZ= -87.5932 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= 0.0663 N-N= 4.951016182231D+02 E-N=-2.149858758414D+03 KE= 4.951780775825D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045840 -0.000020788 0.000000000 2 6 -0.000003609 0.000227242 -0.000000002 3 6 -0.000222822 -0.000506414 0.000000003 4 6 -0.000409215 0.000422922 -0.000000001 5 6 0.000240072 -0.000122505 -0.000000001 6 6 0.000004281 0.000126427 -0.000000001 7 1 0.000049663 0.000028598 -0.000000000 8 1 -0.000015868 0.000008167 0.000000000 9 6 -0.002409260 0.000755572 -0.000000004 10 6 -0.005738679 -0.006698264 0.000000028 11 6 -0.006447027 -0.007377778 0.000000033 12 8 -0.001994498 0.015828740 -0.000000071 13 8 0.017001030 -0.009867758 0.000000047 14 1 0.000108540 0.007012552 -0.000000031 15 1 -0.000238249 0.000181913 -0.000000001 16 1 -0.000018066 -0.000021592 0.000000000 17 1 0.000047870 0.000022965 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017001030 RMS 0.004133045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014822159 RMS 0.003559052 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00767 0.01317 0.01495 0.01672 Eigenvalues --- 0.02065 0.02139 0.02158 0.02190 0.02200 Eigenvalues --- 0.02210 0.02224 0.02228 0.02232 0.03879 Eigenvalues --- 0.04644 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23475 Eigenvalues --- 0.25000 0.25000 0.25000 0.35598 0.35619 Eigenvalues --- 0.35622 0.35681 0.35702 0.38926 0.41745 Eigenvalues --- 0.41985 0.42454 0.45707 0.46142 0.47152 Eigenvalues --- 0.47850 0.52990 0.53993 1.01471 1.04935 RFO step: Lambda=-3.32258728D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04162692 RMS(Int)= 0.00110839 Iteration 2 RMS(Cart)= 0.00204915 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63111 0.00012 0.00000 0.00026 0.00026 2.63137 R2 2.63123 0.00005 0.00000 0.00012 0.00012 2.63135 R3 2.04714 0.00005 0.00000 0.00013 0.00013 2.04728 R4 2.62105 0.00009 0.00000 0.00019 0.00019 2.62124 R5 2.04682 0.00001 0.00000 0.00003 0.00003 2.04684 R6 2.65183 -0.00015 0.00000 -0.00033 -0.00033 2.65150 R7 2.04584 -0.00004 0.00000 -0.00010 -0.00010 2.04573 R8 2.65281 0.00010 0.00000 0.00022 0.00022 2.65303 R9 2.68942 -0.00052 0.00000 -0.00123 -0.00123 2.68819 R10 2.62093 0.00003 0.00000 0.00007 0.00007 2.62100 R11 2.04550 0.00002 0.00000 0.00004 0.00004 2.04554 R12 2.04677 0.00005 0.00000 0.00014 0.00014 2.04691 R13 2.28055 -0.00296 0.00000 -0.00291 -0.00291 2.27765 R14 2.73039 -0.00831 0.00000 -0.02117 -0.02117 2.70923 R15 2.26725 0.01462 0.00000 0.01389 0.01389 2.28114 R16 2.56963 -0.00562 0.00000 -0.01055 -0.01055 2.55908 R17 1.82738 0.00094 0.00000 0.00173 0.00173 1.82910 A1 2.09519 -0.00001 0.00000 0.00002 0.00002 2.09521 A2 2.09390 0.00003 0.00000 0.00013 0.00013 2.09403 A3 2.09410 -0.00002 0.00000 -0.00015 -0.00015 2.09394 A4 2.09735 0.00011 0.00000 0.00049 0.00049 2.09784 A5 2.09614 -0.00003 0.00000 -0.00008 -0.00008 2.09606 A6 2.08970 -0.00008 0.00000 -0.00041 -0.00041 2.08929 A7 2.09714 -0.00016 0.00000 -0.00073 -0.00073 2.09641 A8 2.10191 0.00038 0.00000 0.00223 0.00223 2.10414 A9 2.08413 -0.00022 0.00000 -0.00150 -0.00150 2.08263 A10 2.08239 0.00013 0.00000 0.00050 0.00050 2.08289 A11 2.10655 -0.00084 0.00000 -0.00330 -0.00330 2.10325 A12 2.09425 0.00071 0.00000 0.00280 0.00280 2.09705 A13 2.09619 0.00003 0.00000 0.00014 0.00014 2.09633 A14 2.08164 -0.00003 0.00000 -0.00013 -0.00013 2.08151 A15 2.10535 -0.00001 0.00000 -0.00001 -0.00001 2.10534 A16 2.09811 -0.00010 0.00000 -0.00042 -0.00042 2.09769 A17 2.09611 0.00002 0.00000 0.00003 0.00003 2.09614 A18 2.08896 0.00008 0.00000 0.00039 0.00039 2.08935 A19 2.16877 0.00018 0.00000 0.00071 0.00071 2.16948 A20 2.00503 -0.01482 0.00000 -0.05851 -0.05851 1.94652 A21 2.10939 0.01464 0.00000 0.05780 0.05780 2.16719 A22 1.91667 -0.01270 0.00000 -0.07777 -0.07777 1.83891 A23 3.11825 0.00062 0.00000 0.01247 0.01247 3.13071 A24 3.10942 -0.00170 0.00000 -0.09291 -0.09291 3.01651 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.014822 0.000450 NO RMS Force 0.003559 0.000300 NO Maximum Displacement 0.170684 0.001800 NO RMS Displacement 0.042106 0.001200 NO Predicted change in Energy=-1.698497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009450 0.015187 -0.000000 2 6 0 -0.687673 -1.200942 0.000005 3 6 0 -2.074541 -1.226343 0.000005 4 6 0 -2.800655 -0.025728 -0.000001 5 6 0 -2.109451 1.196256 -0.000006 6 6 0 -0.722556 1.211181 -0.000005 7 1 0 -0.195857 2.157681 -0.000010 8 1 0 -2.670899 2.121718 -0.000010 9 6 0 -4.223090 -0.042058 -0.000001 10 6 0 -5.428368 -0.042783 -0.000001 11 6 0 -6.850936 0.135218 -0.000002 12 8 0 -7.402145 1.209150 -0.000007 13 8 0 -7.500415 -1.053082 0.000003 14 1 0 -8.442383 -0.830450 0.000002 15 1 0 -2.607766 -2.168467 0.000009 16 1 0 -0.133758 -2.131736 0.000009 17 1 0 1.073808 0.030902 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392463 0.000000 3 C 2.409563 1.387100 0.000000 4 C 2.791505 2.417814 1.403111 0.000000 5 C 2.409342 2.787115 2.422850 1.403925 0.000000 6 C 1.392452 2.412375 2.787361 2.418355 1.386975 7 H 2.150588 3.394441 3.870538 3.398860 2.141537 8 H 3.394228 3.869529 3.400758 2.151362 1.082453 9 C 4.214028 3.720508 2.453323 1.422528 2.449671 10 C 5.419228 4.880115 3.556539 2.627768 3.542658 11 C 6.842539 6.306436 4.966669 4.053477 4.858753 12 O 7.488490 7.133911 5.857900 4.764308 5.292710 13 O 7.566753 6.814347 5.428640 4.810738 5.841405 14 H 8.475226 7.763555 6.380137 5.698830 6.649328 15 H 3.394052 2.150084 1.082556 2.151404 3.401422 16 H 2.150518 1.083143 2.141582 3.398178 3.870257 17 H 1.083373 2.149478 3.390098 3.874877 3.389865 6 7 8 9 10 6 C 0.000000 7 H 1.083178 0.000000 8 H 2.150609 2.475303 0.000000 9 C 3.718110 4.588840 2.662935 0.000000 10 C 4.870020 5.676373 3.505524 1.205279 0.000000 11 C 6.222117 6.955605 4.628055 2.633820 1.433661 12 O 6.679590 7.268445 4.818451 3.416419 2.337335 13 O 7.146066 7.979071 5.779583 3.429728 2.305229 14 H 7.985235 8.771209 6.482694 4.292318 3.115238 15 H 3.869888 4.953065 4.290649 2.670371 3.531901 16 H 3.394373 4.289866 4.952671 4.592318 5.691802 17 H 2.149414 2.476941 4.288863 5.297400 6.502594 11 12 13 14 15 11 C 0.000000 12 O 1.207129 0.000000 13 O 1.354208 2.264365 0.000000 14 H 1.861509 2.289556 0.967919 0.000000 15 H 4.828194 5.864671 5.018177 5.986071 0.000000 16 H 7.089398 7.999435 7.445209 8.409910 2.474281 17 H 7.925431 8.557456 8.642472 9.555094 4.288498 16 17 16 H 0.000000 17 H 2.476937 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696237 -0.024292 0.000001 2 6 0 -3.023390 1.194819 0.000006 3 6 0 -1.636648 1.226342 0.000006 4 6 0 -0.905240 0.028944 0.000000 5 6 0 -1.591043 -1.196079 -0.000005 6 6 0 -2.977859 -1.217127 -0.000005 7 1 0 -3.500374 -2.165942 -0.000009 8 1 0 -1.025515 -2.119053 -0.000009 9 6 0 0.517108 0.051554 0.000000 10 6 0 1.722372 0.057599 -0.000000 11 6 0 3.145712 -0.114120 -0.000001 12 8 0 3.701657 -1.185608 -0.000006 13 8 0 3.789939 1.077035 0.000004 14 1 0 4.732880 0.858564 0.000003 15 1 0 -1.107587 2.170810 0.000010 16 1 0 -3.581408 2.123158 0.000010 17 1 0 -4.779416 -0.044789 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8674296 0.4466537 0.4004100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 496.1082327455 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.38D-06 NBF= 333 NBsUse= 331 1.00D-06 EigRej= 2.03D-07 NBFU= 331 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199585/Gau-607463.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000451 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -497.123353878 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0039 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 -0.000013465 -0.000059178 -0.000000000 2 6 0.000025164 -0.000043093 0.000000001 3 6 0.000422890 -0.000169129 0.000000001 4 6 -0.000275132 -0.000680820 0.000000002 5 6 -0.000091378 -0.000069968 0.000000002 6 6 -0.000042367 -0.000004284 -0.000000001 7 1 -0.000002970 -0.000006550 0.000000000 8 1 -0.000032664 0.000002468 -0.000000001 9 6 0.001244481 -0.000217369 0.000000002 10 6 0.002604514 0.003722917 -0.000000012 11 6 0.004751274 -0.002335575 0.000000002 12 8 -0.002703348 -0.001861111 0.000000011 13 8 -0.001844079 0.003346459 -0.000000012 14 1 -0.004038831 -0.001671213 0.000000006 15 1 -0.000053759 0.000065453 -0.000000000 16 1 0.000048623 -0.000008279 0.000000000 17 1 0.000001047 -0.000010727 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751274 RMS 0.001368584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006006007 RMS 0.001376118 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.39D-04 DEPred=-1.70D-03 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.4894D-01 Trust test= 5.53D-01 RLast= 1.50D-01 DXMaxT set to 4.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00785 0.01309 0.01686 0.01785 Eigenvalues --- 0.02064 0.02139 0.02158 0.02190 0.02200 Eigenvalues --- 0.02210 0.02224 0.02228 0.02232 0.03860 Eigenvalues --- 0.04570 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17070 0.22000 0.22001 0.23475 Eigenvalues --- 0.24775 0.25000 0.29226 0.35598 0.35619 Eigenvalues --- 0.35622 0.35681 0.35702 0.40070 0.41746 Eigenvalues --- 0.41982 0.42460 0.45714 0.46142 0.47152 Eigenvalues --- 0.47850 0.52815 0.54667 1.01581 1.03152 RFO step: Lambda=-6.00294557D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.30381. Iteration 1 RMS(Cart)= 0.12839517 RMS(Int)= 0.00657995 Iteration 2 RMS(Cart)= 0.02071236 RMS(Int)= 0.00009956 Iteration 3 RMS(Cart)= 0.00020931 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63137 -0.00006 -0.00008 0.00004 -0.00004 2.63133 R2 2.63135 0.00007 -0.00004 0.00015 0.00012 2.63147 R3 2.04728 0.00000 -0.00004 0.00007 0.00003 2.04731 R4 2.62124 -0.00000 -0.00006 0.00010 0.00004 2.62128 R5 2.04684 0.00003 -0.00001 0.00008 0.00007 2.04691 R6 2.65150 0.00035 0.00010 0.00038 0.00048 2.65197 R7 2.04573 -0.00003 0.00003 -0.00011 -0.00008 2.04565 R8 2.65303 -0.00016 -0.00007 -0.00013 -0.00020 2.65284 R9 2.68819 -0.00003 0.00037 -0.00067 -0.00030 2.68789 R10 2.62100 0.00002 -0.00002 0.00005 0.00003 2.62104 R11 2.04554 0.00002 -0.00001 0.00006 0.00005 2.04558 R12 2.04691 -0.00001 -0.00004 0.00006 0.00001 2.04692 R13 2.27765 0.00123 0.00088 -0.00063 0.00025 2.27790 R14 2.70923 0.00349 0.00643 -0.00456 0.00187 2.71110 R15 2.28114 -0.00042 -0.00422 0.00676 0.00254 2.28368 R16 2.55908 0.00135 0.00320 -0.00359 -0.00039 2.55870 R17 1.82910 0.00355 -0.00052 0.00545 0.00493 1.83403 A1 2.09521 0.00002 -0.00001 0.00005 0.00005 2.09526 A2 2.09403 -0.00002 -0.00004 0.00000 -0.00004 2.09399 A3 2.09394 0.00000 0.00005 -0.00005 -0.00001 2.09394 A4 2.09784 -0.00009 -0.00015 -0.00001 -0.00016 2.09768 A5 2.09606 0.00001 0.00002 -0.00007 -0.00005 2.09601 A6 2.08929 0.00008 0.00013 0.00009 0.00021 2.08950 A7 2.09641 0.00008 0.00022 -0.00008 0.00014 2.09655 A8 2.10414 0.00004 -0.00068 0.00136 0.00068 2.10482 A9 2.08263 -0.00012 0.00046 -0.00128 -0.00082 2.08181 A10 2.08289 -0.00009 -0.00015 0.00003 -0.00012 2.08277 A11 2.10325 0.00029 0.00100 -0.00090 0.00010 2.10335 A12 2.09705 -0.00020 -0.00085 0.00087 0.00002 2.09707 A13 2.09633 -0.00000 -0.00004 0.00005 0.00000 2.09633 A14 2.08151 -0.00003 0.00004 -0.00017 -0.00013 2.08138 A15 2.10534 0.00003 0.00000 0.00013 0.00013 2.10547 A16 2.09769 0.00007 0.00013 -0.00003 0.00010 2.09778 A17 2.09614 -0.00004 -0.00001 -0.00008 -0.00009 2.09605 A18 2.08935 -0.00004 -0.00012 0.00011 -0.00001 2.08935 A19 2.16948 0.00142 -0.00022 0.00431 0.00410 2.17357 A20 1.94652 0.00459 0.01778 -0.01729 0.00049 1.94701 A21 2.16719 -0.00601 -0.01756 0.01297 -0.00459 2.16260 A22 1.83891 0.00467 0.02363 -0.02003 0.00359 1.84250 A23 3.13071 0.00216 -0.00379 0.03888 0.03509 3.16581 A24 3.01651 0.00490 0.02823 0.15940 0.18763 3.20414 A25 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D21 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D29 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006006 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.497746 0.001800 NO RMS Displacement 0.143801 0.001200 NO Predicted change in Energy=-5.579640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021009 -0.045444 0.000000 2 6 0 -0.770019 -1.219275 0.000005 3 6 0 -2.155972 -1.162314 0.000005 4 6 0 -2.809835 0.079416 -0.000001 5 6 0 -2.047393 1.258143 -0.000006 6 6 0 -0.662039 1.190749 -0.000005 7 1 0 -0.080108 2.104338 -0.000009 8 1 0 -2.553073 2.215245 -0.000010 9 6 0 -4.230576 0.147483 -0.000002 10 6 0 -5.435652 0.175999 -0.000002 11 6 0 -6.869221 0.120217 -0.000002 12 8 0 -7.592533 1.088322 -0.000007 13 8 0 -7.317339 -1.157482 0.000003 14 1 0 -8.285779 -1.093846 0.000003 15 1 0 -2.744773 -2.070690 0.000008 16 1 0 -0.272108 -2.181232 0.000010 17 1 0 1.061294 -0.093924 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392442 0.000000 3 C 2.409453 1.387123 0.000000 4 C 2.791620 2.418150 1.403364 0.000000 5 C 2.409475 2.787344 2.422891 1.403822 0.000000 6 C 1.392513 2.412442 2.787246 2.418282 1.386992 7 H 2.150595 3.394464 3.870430 3.398782 2.141555 8 H 3.394417 3.869782 3.400823 2.151207 1.082477 9 C 4.213986 3.720683 2.453478 1.422371 2.449461 10 C 5.419170 4.869797 3.542229 2.627593 3.556872 11 C 6.850215 6.244558 4.884629 4.059591 4.954281 12 O 7.655939 7.202202 5.884010 4.887954 5.547740 13 O 7.380587 6.547612 5.161370 4.674132 5.797204 14 H 8.331000 7.516806 6.130189 5.600223 6.667032 15 H 3.394188 2.150479 1.082513 2.151090 3.401099 16 H 2.150498 1.083179 2.141760 3.398616 3.870522 17 H 1.083388 2.149447 3.390023 3.875008 3.389988 6 7 8 9 10 6 C 0.000000 7 H 1.083185 0.000000 8 H 2.150722 2.475451 0.000000 9 C 3.717911 4.588646 2.662641 0.000000 10 C 4.880277 5.692130 3.530975 1.205413 0.000000 11 C 6.298821 7.073103 4.797736 2.638785 1.434653 12 O 6.931251 7.580820 5.163924 3.491122 2.341895 13 O 7.057422 7.938324 5.837252 3.351274 2.306278 14 H 7.958692 8.806896 6.619214 4.240939 3.120213 15 H 3.869724 4.952909 4.290220 2.669814 3.505488 16 H 3.394452 4.289870 4.952960 4.592645 5.676154 17 H 2.149479 2.476924 4.289045 5.297374 6.502551 11 12 13 14 15 11 C 0.000000 12 O 1.208474 0.000000 13 O 1.354003 2.262603 0.000000 14 H 1.865633 2.289639 0.970528 0.000000 15 H 4.670240 5.786203 4.662865 5.626453 0.000000 16 H 6.987028 8.017395 7.119224 8.087109 2.475135 17 H 7.933405 8.734210 8.445865 9.400405 4.288793 16 17 16 H 0.000000 17 H 2.476856 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691437 0.078459 0.000001 2 6 0 -2.938613 1.249847 0.000006 3 6 0 -1.552853 1.188378 0.000006 4 6 0 -0.903032 -0.055473 -0.000000 5 6 0 -1.669305 -1.231714 -0.000005 6 6 0 -3.054432 -1.159813 -0.000004 7 1 0 -3.639332 -2.071505 -0.000008 8 1 0 -1.166740 -2.190455 -0.000009 9 6 0 0.517480 -0.128161 -0.000001 10 6 0 1.722457 -0.160597 -0.000001 11 6 0 3.156199 -0.109479 -0.000001 12 8 0 3.876359 -1.079932 -0.000006 13 8 0 3.608472 1.166756 0.000004 14 1 0 4.576699 1.099969 0.000004 15 1 0 -0.961100 2.094834 0.000009 16 1 0 -3.433392 2.213419 0.000010 17 1 0 -4.773577 0.130459 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8592529 0.4475277 0.4010241 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 496.1812182655 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.41D-06 NBF= 333 NBsUse= 331 1.00D-06 EigRej= 1.83D-07 NBFU= 331 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199585/Gau-607463.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000305 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -497.123107787 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0039 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 -0.000017215 0.000078618 -0.000000002 2 6 -0.000120135 0.000116079 -0.000000000 3 6 -0.000352170 -0.000286373 0.000000001 4 6 0.000157640 0.002913349 -0.000000010 5 6 0.000499357 -0.000354869 0.000000002 6 6 0.000078822 0.000133819 -0.000000001 7 1 0.000038306 -0.000023250 0.000000001 8 1 0.000034026 0.000011013 -0.000000001 9 6 0.000122256 -0.001206112 0.000000003 10 6 0.001745643 -0.004309215 0.000000009 11 6 0.003570107 0.005717520 0.000000011 12 8 -0.001737130 -0.003080764 -0.000000000 13 8 -0.002994836 0.001819290 -0.000000019 14 1 -0.000961125 -0.001526528 0.000000006 15 1 -0.000018179 0.000001689 -0.000000000 16 1 -0.000031304 -0.000000987 0.000000000 17 1 -0.000014064 -0.000003277 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717520 RMS 0.001439776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007654947 RMS 0.001347623 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.46D-04 DEPred=-5.58D-04 R=-4.41D-01 Trust test=-4.41D-01 RLast= 1.91D-01 DXMaxT set to 2.24D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00811 0.01341 0.01647 0.02065 Eigenvalues --- 0.02140 0.02158 0.02190 0.02200 0.02211 Eigenvalues --- 0.02224 0.02228 0.02232 0.03607 0.03950 Eigenvalues --- 0.08211 0.15547 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.22000 0.22007 0.23469 Eigenvalues --- 0.23533 0.24889 0.25441 0.35598 0.35619 Eigenvalues --- 0.35622 0.35681 0.35702 0.38676 0.41743 Eigenvalues --- 0.41983 0.42457 0.45710 0.46142 0.47153 Eigenvalues --- 0.47850 0.52830 0.53202 1.01447 1.03159 RFO step: Lambda=-3.67566915D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.59547. Iteration 1 RMS(Cart)= 0.09353397 RMS(Int)= 0.00316962 Iteration 2 RMS(Cart)= 0.00772843 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 0.00005 0.00002 -0.00005 -0.00003 2.63130 R2 2.63147 -0.00010 -0.00007 -0.00000 -0.00007 2.63140 R3 2.04731 -0.00001 -0.00002 -0.00002 -0.00003 2.04727 R4 2.62128 -0.00009 -0.00003 -0.00008 -0.00010 2.62118 R5 2.04691 -0.00001 -0.00004 0.00004 0.00000 2.04691 R6 2.65197 -0.00007 -0.00028 0.00045 0.00017 2.65214 R7 2.04565 0.00001 0.00005 -0.00004 0.00000 2.04566 R8 2.65284 0.00015 0.00012 -0.00009 0.00003 2.65287 R9 2.68789 0.00013 0.00018 0.00011 0.00029 2.68818 R10 2.62104 0.00001 -0.00002 0.00003 0.00001 2.62104 R11 2.04558 -0.00001 -0.00003 0.00003 -0.00000 2.04558 R12 2.04692 0.00000 -0.00001 -0.00001 -0.00002 2.04690 R13 2.27790 0.00034 -0.00015 0.00100 0.00085 2.27875 R14 2.71110 0.00201 -0.00112 0.00840 0.00728 2.71838 R15 2.28368 -0.00143 -0.00151 -0.00114 -0.00265 2.28103 R16 2.55870 0.00103 0.00023 0.00269 0.00292 2.56162 R17 1.83403 0.00086 -0.00294 0.00490 0.00197 1.83600 A1 2.09526 0.00001 -0.00003 0.00005 0.00003 2.09528 A2 2.09399 -0.00001 0.00002 -0.00008 -0.00006 2.09393 A3 2.09394 -0.00000 0.00000 0.00003 0.00003 2.09397 A4 2.09768 0.00012 0.00010 -0.00005 0.00004 2.09772 A5 2.09601 -0.00003 0.00003 -0.00006 -0.00003 2.09598 A6 2.08950 -0.00009 -0.00013 0.00011 -0.00001 2.08949 A7 2.09655 -0.00007 -0.00008 0.00015 0.00007 2.09662 A8 2.10482 0.00005 -0.00041 0.00027 -0.00014 2.10468 A9 2.08181 0.00002 0.00049 -0.00041 0.00007 2.08188 A10 2.08277 -0.00006 0.00007 -0.00031 -0.00024 2.08253 A11 2.10335 -0.00122 -0.00006 -0.00116 -0.00122 2.10213 A12 2.09707 0.00127 -0.00001 0.00147 0.00146 2.09853 A13 2.09633 0.00012 -0.00000 0.00021 0.00020 2.09654 A14 2.08138 -0.00002 0.00008 -0.00012 -0.00004 2.08134 A15 2.10547 -0.00010 -0.00008 -0.00008 -0.00016 2.10531 A16 2.09778 -0.00013 -0.00006 -0.00005 -0.00010 2.09768 A17 2.09605 0.00002 0.00005 -0.00009 -0.00004 2.09601 A18 2.08935 0.00011 0.00000 0.00014 0.00014 2.08949 A19 2.17357 0.00263 -0.00244 0.00794 0.00550 2.17908 A20 1.94701 0.00213 -0.00029 0.01655 0.01626 1.96326 A21 2.16260 -0.00476 0.00273 -0.02449 -0.02176 2.14084 A22 1.84250 0.00291 -0.00214 0.02764 0.02550 1.86800 A23 3.16581 -0.00449 -0.02090 -0.00891 -0.02981 3.13600 A24 3.20414 -0.00765 -0.11173 -0.00584 -0.11757 3.08658 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.007655 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.316887 0.001800 NO RMS Displacement 0.098067 0.001200 NO Predicted change in Energy=-3.944035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006559 -0.004540 -0.000000 2 6 0 -0.708377 -1.207164 0.000005 3 6 0 -2.095443 -1.205322 0.000005 4 6 0 -2.798258 0.009475 -0.000001 5 6 0 -2.083046 1.217460 -0.000006 6 6 0 -0.696105 1.205217 -0.000006 7 1 0 -0.150843 2.141141 -0.000010 8 1 0 -2.626242 2.153780 -0.000010 9 6 0 -4.220749 0.019200 -0.000001 10 6 0 -5.426517 0.034193 -0.000001 11 6 0 -6.861754 0.131146 -0.000002 12 8 0 -7.483214 1.165945 -0.000007 13 8 0 -7.463446 -1.083546 0.000003 14 1 0 -8.422182 -0.926156 0.000002 15 1 0 -2.647553 -2.136458 0.000009 16 1 0 -0.172645 -2.148583 0.000009 17 1 0 1.076796 -0.010084 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392426 0.000000 3 C 2.409422 1.387068 0.000000 4 C 2.791734 2.418225 1.403453 0.000000 5 C 2.409374 2.787206 2.422814 1.403837 0.000000 6 C 1.392475 2.412412 2.787266 2.418439 1.386995 7 H 2.150527 3.394406 3.870438 3.398942 2.141634 8 H 3.394272 3.869645 3.400781 2.151193 1.082477 9 C 4.214257 3.720313 2.452831 1.422524 2.450633 10 C 5.420097 4.878711 3.554217 2.628376 3.546678 11 C 6.856537 6.297232 4.950138 4.065317 4.900625 12 O 7.567721 7.178445 5.886509 4.825581 5.400414 13 O 7.534548 6.756200 5.369384 4.791521 5.851781 14 H 8.465937 7.718922 6.332895 5.701222 6.691767 15 H 3.394101 2.150347 1.082515 2.151218 3.401093 16 H 2.150466 1.083180 2.141704 3.398685 3.870385 17 H 1.083370 2.149382 3.389941 3.875104 3.389907 6 7 8 9 10 6 C 0.000000 7 H 1.083173 0.000000 8 H 2.150628 2.475431 0.000000 9 C 3.718838 4.589855 2.664373 0.000000 10 C 4.873203 5.680842 3.512007 1.205862 0.000000 11 C 6.258503 7.005455 4.693677 2.643376 1.438507 12 O 6.787223 7.396937 4.956410 3.458136 2.347523 13 O 7.143903 7.992044 5.820552 3.425074 2.323450 14 H 8.014676 8.821755 6.563454 4.306476 3.145835 15 H 3.869747 4.952920 4.290291 2.668671 3.526240 16 H 3.394405 4.289780 4.952824 4.591997 5.689261 17 H 2.149450 2.476867 4.288916 5.297626 6.503465 11 12 13 14 15 11 C 0.000000 12 O 1.207071 0.000000 13 O 1.355549 2.249579 0.000000 14 H 1.884894 2.293153 0.971569 0.000000 15 H 4.785553 5.855722 4.929650 5.900099 0.000000 16 H 7.066919 8.026863 7.368181 8.339616 2.474938 17 H 7.939806 8.640418 8.607442 9.543049 4.288618 16 17 16 H 0.000000 17 H 2.476748 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702633 0.010250 0.000001 2 6 0 -3.002940 1.214111 0.000006 3 6 0 -1.615873 1.214719 0.000006 4 6 0 -0.910914 0.001164 0.000000 5 6 0 -1.623992 -1.208082 -0.000005 6 6 0 -3.010953 -1.198288 -0.000005 7 1 0 -3.554561 -2.135173 -0.000009 8 1 0 -1.079144 -2.143441 -0.000009 9 6 0 0.511592 -0.006049 -0.000000 10 6 0 1.717385 -0.018913 -0.000000 11 6 0 3.152791 -0.113332 -0.000001 12 8 0 3.776077 -1.147032 -0.000006 13 8 0 3.752337 1.102421 0.000004 14 1 0 4.711350 0.946724 0.000003 15 1 0 -1.065407 2.146828 0.000010 16 1 0 -3.540333 2.154583 0.000010 17 1 0 -4.785997 0.013882 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8812537 0.4440464 0.3984595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 495.5608609872 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.36D-06 NBF= 333 NBsUse= 331 1.00D-06 EigRej= 1.85D-07 NBFU= 331 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199585/Gau-607463.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000205 Ang= 0.02 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000074 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -497.123645247 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0039 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 -0.000009471 0.000010539 0.000000001 2 6 -0.000033885 -0.000026592 -0.000000001 3 6 0.000057664 -0.000079514 0.000000001 4 6 -0.000003402 0.000055860 -0.000000001 5 6 -0.000057105 -0.000032609 -0.000000001 6 6 -0.000016867 -0.000022279 0.000000001 7 1 -0.000012929 -0.000002384 -0.000000000 8 1 0.000001919 0.000011021 -0.000000000 9 6 -0.000590326 0.000141560 0.000000000 10 6 -0.001422968 -0.000403695 0.000000018 11 6 -0.001863979 -0.000762461 -0.000000053 12 8 0.000918322 0.001578945 0.000000015 13 8 0.001531496 -0.001584991 0.000000024 14 1 0.001511357 0.001107057 -0.000000004 15 1 -0.000009585 0.000004646 -0.000000000 16 1 -0.000000415 0.000004766 0.000000000 17 1 0.000000174 0.000000131 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863979 RMS 0.000599613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907662 RMS 0.000618410 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.91D-04 DEPred=-3.94D-04 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 3.7751D-01 2.5090D-01 Trust test= 7.39D-01 RLast= 8.36D-02 DXMaxT set to 2.51D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00779 0.01317 0.01673 0.02065 Eigenvalues --- 0.02140 0.02158 0.02190 0.02200 0.02210 Eigenvalues --- 0.02224 0.02228 0.02232 0.03606 0.03886 Eigenvalues --- 0.08328 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.17293 0.21999 0.22007 0.23474 Eigenvalues --- 0.23620 0.25086 0.29611 0.35598 0.35619 Eigenvalues --- 0.35622 0.35680 0.35702 0.41275 0.41744 Eigenvalues --- 0.41983 0.42455 0.45697 0.46138 0.47152 Eigenvalues --- 0.47851 0.51673 0.54398 1.00518 1.01681 RFO step: Lambda=-3.35165017D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.21240. Iteration 1 RMS(Cart)= 0.00558662 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63130 0.00001 0.00001 0.00000 0.00002 2.63132 R2 2.63140 0.00001 -0.00001 0.00002 0.00001 2.63141 R3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R4 2.62118 -0.00005 0.00001 -0.00008 -0.00006 2.62112 R5 2.04691 -0.00000 -0.00001 0.00001 -0.00001 2.04691 R6 2.65214 0.00007 -0.00014 0.00023 0.00009 2.65223 R7 2.04566 0.00000 0.00002 -0.00002 0.00000 2.04566 R8 2.65287 -0.00009 0.00004 -0.00016 -0.00012 2.65274 R9 2.68818 -0.00008 0.00000 -0.00014 -0.00014 2.68804 R10 2.62104 -0.00003 -0.00001 -0.00003 -0.00004 2.62101 R11 2.04558 0.00001 -0.00001 0.00003 0.00002 2.04560 R12 2.04690 -0.00001 0.00000 -0.00002 -0.00001 2.04689 R13 2.27875 -0.00067 -0.00023 -0.00024 -0.00048 2.27827 R14 2.71838 -0.00207 -0.00195 -0.00180 -0.00375 2.71464 R15 2.28103 0.00088 0.00002 0.00070 0.00073 2.28176 R16 2.56162 -0.00092 -0.00054 -0.00073 -0.00127 2.56034 R17 1.83600 -0.00131 -0.00146 -0.00012 -0.00159 1.83441 A1 2.09528 0.00001 -0.00002 0.00006 0.00004 2.09532 A2 2.09393 -0.00001 0.00002 -0.00004 -0.00002 2.09391 A3 2.09397 -0.00001 -0.00001 -0.00002 -0.00002 2.09395 A4 2.09772 -0.00003 0.00002 -0.00008 -0.00006 2.09766 A5 2.09598 0.00001 0.00002 0.00001 0.00002 2.09600 A6 2.08949 0.00002 -0.00004 0.00007 0.00003 2.08952 A7 2.09662 -0.00002 -0.00004 -0.00000 -0.00005 2.09657 A8 2.10468 0.00002 -0.00012 0.00020 0.00009 2.10477 A9 2.08188 -0.00000 0.00016 -0.00020 -0.00004 2.08185 A10 2.08253 0.00005 0.00008 0.00005 0.00013 2.08266 A11 2.10213 -0.00004 0.00024 -0.00043 -0.00020 2.10193 A12 2.09853 -0.00000 -0.00031 0.00038 0.00007 2.09859 A13 2.09654 -0.00004 -0.00004 -0.00006 -0.00011 2.09643 A14 2.08134 0.00003 0.00004 0.00005 0.00009 2.08142 A15 2.10531 0.00001 0.00001 0.00002 0.00002 2.10533 A16 2.09768 0.00002 0.00000 0.00004 0.00004 2.09772 A17 2.09601 0.00000 0.00003 -0.00001 0.00002 2.09603 A18 2.08949 -0.00002 -0.00003 -0.00003 -0.00006 2.08943 A19 2.17908 -0.00074 -0.00204 0.00015 -0.00189 2.17719 A20 1.96326 -0.00217 -0.00356 -0.00283 -0.00639 1.95688 A21 2.14084 0.00291 0.00560 0.00268 0.00828 2.14912 A22 1.86800 -0.00246 -0.00618 -0.00471 -0.01089 1.85711 A23 3.13600 0.00025 -0.00112 0.00383 0.00271 3.13871 A24 3.08658 0.00012 -0.01488 0.01732 0.00243 3.08901 A25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D14 -3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D18 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D19 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D28 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D29 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.025392 0.001800 NO RMS Displacement 0.005588 0.001200 NO Predicted change in Energy=-3.943424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008529 -0.006452 0.000000 2 6 0 -0.712501 -1.207828 0.000005 3 6 0 -2.099529 -1.203428 0.000005 4 6 0 -2.800068 0.012737 -0.000001 5 6 0 -2.082762 1.219405 -0.000006 6 6 0 -0.695865 1.204569 -0.000005 7 1 0 -0.148912 2.139497 -0.000009 8 1 0 -2.624231 2.156734 -0.000010 9 6 0 -4.222465 0.024875 -0.000001 10 6 0 -5.427996 0.038643 -0.000002 11 6 0 -6.861580 0.130520 -0.000003 12 8 0 -7.484848 1.164678 -0.000007 13 8 0 -7.451005 -1.089426 0.000003 14 1 0 -8.408745 -0.931156 0.000003 15 1 0 -2.653435 -2.133497 0.000009 16 1 0 -0.178478 -2.150213 0.000009 17 1 0 1.074815 -0.013953 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392436 0.000000 3 C 2.409363 1.387035 0.000000 4 C 2.791605 2.418205 1.403501 0.000000 5 C 2.409391 2.787306 2.422892 1.403772 0.000000 6 C 1.392481 2.412454 2.787243 2.418292 1.386977 7 H 2.150536 3.394439 3.870408 3.398784 2.141575 8 H 3.394300 3.869753 3.400883 2.151195 1.082485 9 C 4.214052 3.720135 2.452669 1.422449 2.450558 10 C 5.419654 4.877456 3.552666 2.628055 3.547505 11 C 6.854419 6.293039 4.945356 4.063219 4.901303 12 O 7.567489 7.175895 5.882992 4.824327 5.402364 13 O 7.520856 6.739544 5.352691 4.779747 5.843692 14 H 8.450959 7.701216 6.315089 5.687547 6.681540 15 H 3.394090 2.150369 1.082516 2.151237 3.401121 16 H 2.150486 1.083176 2.141690 3.398689 3.870481 17 H 1.083371 2.149381 3.389884 3.874976 3.389907 6 7 8 9 10 6 C 0.000000 7 H 1.083166 0.000000 8 H 2.150631 2.475378 0.000000 9 C 3.718681 4.589712 2.664428 0.000000 10 C 4.873649 5.681753 3.513888 1.205609 0.000000 11 C 6.258564 7.006846 4.696878 2.641228 1.436525 12 O 6.789101 7.400421 4.960824 3.455763 2.344909 13 O 7.134027 7.984141 5.816812 3.415426 2.316270 14 H 8.003115 8.812137 6.557109 4.294058 3.134546 15 H 3.869724 4.952889 4.290330 2.668412 3.523688 16 H 3.394444 4.289812 4.952928 4.591823 5.687576 17 H 2.149442 2.476864 4.288919 5.297423 6.503024 11 12 13 14 15 11 C 0.000000 12 O 1.207455 0.000000 13 O 1.354876 2.254358 0.000000 14 H 1.876400 2.290438 0.970729 0.000000 15 H 4.778520 5.849830 4.909864 5.879560 0.000000 16 H 7.061557 8.023188 7.349484 8.320060 2.475014 17 H 7.937710 8.640429 8.593385 9.527811 4.288627 16 17 16 H 0.000000 17 H 2.476762 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700622 0.013157 0.000001 2 6 0 -2.998522 1.215628 0.000006 3 6 0 -1.611489 1.213389 0.000006 4 6 0 -0.909056 -0.001684 0.000000 5 6 0 -1.624482 -1.209468 -0.000005 6 6 0 -3.011401 -1.196792 -0.000004 7 1 0 -3.556896 -2.132571 -0.000008 8 1 0 -1.081554 -2.145952 -0.000009 9 6 0 0.513358 -0.011606 -0.000000 10 6 0 1.718909 -0.023496 -0.000001 11 6 0 3.152634 -0.113140 -0.000002 12 8 0 3.777512 -1.146326 -0.000006 13 8 0 3.740158 1.107722 0.000004 14 1 0 4.698144 0.950945 0.000004 15 1 0 -1.059032 2.144319 0.000010 16 1 0 -3.534013 2.157180 0.000010 17 1 0 -4.783977 0.018970 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8760110 0.4448480 0.3990493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 495.7358010817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.37D-06 NBF= 333 NBsUse= 331 1.00D-06 EigRej= 1.84D-07 NBFU= 331 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199585/Gau-607463.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000037 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -497.123684960 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0039 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 -0.000001938 0.000021643 -0.000000001 2 6 -0.000025425 -0.000018796 0.000000001 3 6 0.000042986 -0.000046010 0.000000001 4 6 -0.000020196 0.000101028 0.000000006 5 6 -0.000015863 -0.000041218 0.000000002 6 6 0.000014716 -0.000009479 -0.000000001 7 1 0.000000576 -0.000001200 0.000000000 8 1 0.000001573 0.000002468 0.000000000 9 6 -0.000091622 -0.000006673 -0.000000008 10 6 -0.000027401 0.000019264 -0.000000072 11 6 0.000191978 -0.000061659 0.000000236 12 8 -0.000032709 0.000039690 -0.000000091 13 8 -0.000061411 -0.000009164 -0.000000071 14 1 0.000028657 -0.000000133 -0.000000001 15 1 -0.000008616 0.000006867 0.000000000 16 1 0.000003959 0.000002392 -0.000000000 17 1 0.000000734 0.000000977 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191978 RMS 0.000038604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128267 RMS 0.000024054 Search for a local minimum. Step number 5 out of a maximum of 83 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 3 2 4 5 DE= -3.97D-05 DEPred=-3.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 4.2196D-01 4.8733D-02 Trust test= 1.01D+00 RLast= 1.62D-02 DXMaxT set to 2.51D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00785 0.01319 0.01672 0.02065 Eigenvalues --- 0.02140 0.02158 0.02190 0.02200 0.02210 Eigenvalues --- 0.02224 0.02228 0.02232 0.03615 0.03890 Eigenvalues --- 0.08298 0.15964 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.17220 0.21997 0.22005 0.23476 Eigenvalues --- 0.23616 0.25076 0.30221 0.35598 0.35619 Eigenvalues --- 0.35622 0.35680 0.35702 0.40508 0.41743 Eigenvalues --- 0.41971 0.42443 0.45666 0.46137 0.47153 Eigenvalues --- 0.47849 0.51915 0.54584 1.00691 1.01606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.14239632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00527 -0.00527 Iteration 1 RMS(Cart)= 0.00055339 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63132 0.00001 0.00000 0.00003 0.00003 2.63135 R2 2.63141 -0.00001 0.00000 -0.00002 -0.00002 2.63138 R3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 R4 2.62112 -0.00002 -0.00000 -0.00004 -0.00004 2.62108 R5 2.04691 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R6 2.65223 0.00005 0.00000 0.00010 0.00010 2.65233 R7 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04565 R8 2.65274 -0.00004 -0.00000 -0.00008 -0.00008 2.65266 R9 2.68804 -0.00001 -0.00000 -0.00002 -0.00002 2.68802 R10 2.62101 0.00001 -0.00000 0.00002 0.00002 2.62103 R11 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 R12 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04688 R13 2.27827 -0.00010 -0.00000 -0.00010 -0.00010 2.27817 R14 2.71464 -0.00013 -0.00002 -0.00031 -0.00033 2.71431 R15 2.28176 0.00005 0.00000 0.00005 0.00006 2.28182 R16 2.56034 0.00002 -0.00001 0.00005 0.00004 2.56039 R17 1.83441 -0.00003 -0.00001 -0.00003 -0.00004 1.83437 A1 2.09532 0.00000 0.00000 0.00001 0.00001 2.09533 A2 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A3 2.09395 -0.00000 -0.00000 -0.00001 -0.00001 2.09394 A4 2.09766 -0.00001 -0.00000 -0.00003 -0.00003 2.09763 A5 2.09600 -0.00000 0.00000 -0.00001 -0.00001 2.09598 A6 2.08952 0.00001 0.00000 0.00004 0.00005 2.08957 A7 2.09657 0.00000 -0.00000 0.00002 0.00002 2.09659 A8 2.10477 0.00001 0.00000 0.00006 0.00006 2.10483 A9 2.08185 -0.00001 -0.00000 -0.00008 -0.00008 2.08176 A10 2.08266 -0.00000 0.00000 -0.00001 -0.00001 2.08265 A11 2.10193 -0.00004 -0.00000 -0.00017 -0.00017 2.10176 A12 2.09859 0.00004 0.00000 0.00018 0.00018 2.09878 A13 2.09643 0.00000 -0.00000 0.00000 0.00000 2.09643 A14 2.08142 0.00000 0.00000 0.00002 0.00002 2.08144 A15 2.10533 -0.00000 0.00000 -0.00002 -0.00002 2.10532 A16 2.09772 0.00000 0.00000 0.00001 0.00001 2.09774 A17 2.09603 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A18 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08943 A19 2.17719 -0.00001 -0.00001 -0.00002 -0.00003 2.17716 A20 1.95688 0.00004 -0.00003 0.00020 0.00016 1.95704 A21 2.14912 -0.00003 0.00004 -0.00018 -0.00013 2.14899 A22 1.85711 -0.00001 -0.00006 0.00000 -0.00006 1.85705 A23 3.13871 0.00003 0.00001 0.00059 0.00060 3.13931 A24 3.08901 0.00001 0.00001 -0.00009 -0.00008 3.08893 A25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D8 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D13 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D14 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D22 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D24 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D28 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D30 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-5.711985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3925 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.387 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0832 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4224 -DE/DX = 0.0 ! ! R10 R(5,6) 1.387 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(9,10) 1.2056 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.4365 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.2075 -DE/DX = 0.0001 ! ! R16 R(11,13) 1.3549 -DE/DX = 0.0 ! ! R17 R(13,14) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0531 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.9724 -DE/DX = 0.0 ! ! A3 A(6,1,17) 119.9745 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1873 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.0919 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.7207 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1247 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.5944 -DE/DX = 0.0 ! ! A9 A(4,3,15) 119.281 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3276 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4318 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.2406 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1166 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.2567 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.6267 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1907 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0937 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7156 -DE/DX = 0.0 ! ! A19 A(10,11,12) 124.7436 -DE/DX = 0.0 ! ! A20 A(10,11,13) 112.1208 -DE/DX = 0.0 ! ! A21 A(12,11,13) 123.1355 -DE/DX = 0.0 ! ! A22 A(11,13,14) 106.4044 -DE/DX = 0.0 ! ! A23 L(4,9,10,8,-1) 179.8346 -DE/DX = 0.0 ! ! A24 L(9,10,11,8,-1) 176.9873 -DE/DX = 0.0 ! ! A25 L(4,9,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(9,10,11,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) -180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) -180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,13) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -0.0001 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(10,11,13,14) -180.0 -DE/DX = 0.0 ! ! D30 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008529 -0.006452 0.000000 2 6 0 -0.712501 -1.207828 0.000005 3 6 0 -2.099529 -1.203428 0.000005 4 6 0 -2.800068 0.012737 -0.000001 5 6 0 -2.082762 1.219405 -0.000006 6 6 0 -0.695865 1.204569 -0.000005 7 1 0 -0.148912 2.139497 -0.000009 8 1 0 -2.624231 2.156734 -0.000010 9 6 0 -4.222465 0.024875 -0.000001 10 6 0 -5.427996 0.038643 -0.000002 11 6 0 -6.861580 0.130520 -0.000003 12 8 0 -7.484848 1.164678 -0.000007 13 8 0 -7.451005 -1.089426 0.000003 14 1 0 -8.408745 -0.931156 0.000003 15 1 0 -2.653435 -2.133497 0.000009 16 1 0 -0.178478 -2.150213 0.000009 17 1 0 1.074815 -0.013953 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392436 0.000000 3 C 2.409363 1.387035 0.000000 4 C 2.791605 2.418205 1.403501 0.000000 5 C 2.409391 2.787306 2.422892 1.403772 0.000000 6 C 1.392481 2.412454 2.787243 2.418292 1.386977 7 H 2.150536 3.394439 3.870408 3.398784 2.141575 8 H 3.394300 3.869753 3.400883 2.151195 1.082485 9 C 4.214052 3.720135 2.452669 1.422449 2.450558 10 C 5.419654 4.877456 3.552666 2.628055 3.547505 11 C 6.854419 6.293039 4.945356 4.063219 4.901303 12 O 7.567489 7.175895 5.882992 4.824327 5.402364 13 O 7.520856 6.739544 5.352691 4.779747 5.843692 14 H 8.450959 7.701216 6.315089 5.687547 6.681540 15 H 3.394090 2.150369 1.082516 2.151237 3.401121 16 H 2.150486 1.083176 2.141690 3.398689 3.870481 17 H 1.083371 2.149381 3.389884 3.874976 3.389907 6 7 8 9 10 6 C 0.000000 7 H 1.083166 0.000000 8 H 2.150631 2.475378 0.000000 9 C 3.718681 4.589712 2.664428 0.000000 10 C 4.873649 5.681753 3.513888 1.205609 0.000000 11 C 6.258564 7.006846 4.696878 2.641228 1.436525 12 O 6.789101 7.400421 4.960824 3.455763 2.344909 13 O 7.134027 7.984141 5.816812 3.415426 2.316270 14 H 8.003115 8.812137 6.557109 4.294058 3.134546 15 H 3.869724 4.952889 4.290330 2.668412 3.523688 16 H 3.394444 4.289812 4.952928 4.591823 5.687576 17 H 2.149442 2.476864 4.288919 5.297423 6.503024 11 12 13 14 15 11 C 0.000000 12 O 1.207455 0.000000 13 O 1.354876 2.254358 0.000000 14 H 1.876400 2.290438 0.970729 0.000000 15 H 4.778520 5.849830 4.909864 5.879560 0.000000 16 H 7.061557 8.023188 7.349484 8.320060 2.475014 17 H 7.937710 8.640429 8.593385 9.527811 4.288627 16 17 16 H 0.000000 17 H 2.476762 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700622 0.013157 0.000001 2 6 0 -2.998522 1.215628 0.000006 3 6 0 -1.611489 1.213389 0.000006 4 6 0 -0.909056 -0.001684 0.000000 5 6 0 -1.624482 -1.209468 -0.000005 6 6 0 -3.011401 -1.196792 -0.000004 7 1 0 -3.556896 -2.132571 -0.000008 8 1 0 -1.081554 -2.145952 -0.000009 9 6 0 0.513358 -0.011606 -0.000000 10 6 0 1.718909 -0.023496 -0.000001 11 6 0 3.152634 -0.113140 -0.000002 12 8 0 3.777512 -1.146326 -0.000006 13 8 0 3.740158 1.107722 0.000004 14 1 0 4.698144 0.950945 0.000004 15 1 0 -1.059032 2.144319 0.000010 16 1 0 -3.534013 2.157180 0.000010 17 1 0 -4.783977 0.018970 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8760110 0.4448480 0.3990493 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18399 -19.12751 -10.33277 -10.22075 -10.20551 Alpha occ. eigenvalues -- -10.20098 -10.20070 -10.19874 -10.19620 -10.19602 Alpha occ. eigenvalues -- -10.19268 -1.12453 -1.03553 -0.88921 -0.81361 Alpha occ. eigenvalues -- -0.77431 -0.76924 -0.69457 -0.64075 -0.63261 Alpha occ. eigenvalues -- -0.57090 -0.55184 -0.50357 -0.49916 -0.48401 Alpha occ. eigenvalues -- -0.46805 -0.45914 -0.44814 -0.42610 -0.40557 Alpha occ. eigenvalues -- -0.38366 -0.37447 -0.34415 -0.33183 -0.32075 Alpha occ. eigenvalues -- -0.28901 -0.28121 -0.26195 Alpha virt. eigenvalues -- -0.08173 -0.03561 -0.00977 -0.00545 0.00038 Alpha virt. eigenvalues -- 0.01567 0.01979 0.02513 0.04187 0.04408 Alpha virt. eigenvalues -- 0.04519 0.05475 0.06413 0.07124 0.07585 Alpha virt. eigenvalues -- 0.08068 0.08730 0.09624 0.09703 0.10584 Alpha virt. eigenvalues -- 0.12631 0.12919 0.13199 0.13302 0.13916 Alpha virt. eigenvalues -- 0.14651 0.15078 0.15488 0.16042 0.16168 Alpha virt. eigenvalues -- 0.16573 0.17763 0.19001 0.19381 0.19443 Alpha virt. eigenvalues -- 0.19908 0.20157 0.20185 0.20961 0.21873 Alpha virt. eigenvalues -- 0.22204 0.22542 0.23044 0.24267 0.25058 Alpha virt. eigenvalues -- 0.25683 0.26370 0.27884 0.28455 0.28508 Alpha virt. eigenvalues -- 0.28813 0.29327 0.30589 0.30824 0.31568 Alpha virt. eigenvalues -- 0.32158 0.35318 0.36315 0.36452 0.38105 Alpha virt. eigenvalues -- 0.39230 0.43268 0.46697 0.48013 0.48480 Alpha virt. eigenvalues -- 0.49410 0.50067 0.50585 0.51359 0.51393 Alpha virt. eigenvalues -- 0.52051 0.52366 0.52771 0.54182 0.54955 Alpha virt. eigenvalues -- 0.56118 0.56581 0.57098 0.58943 0.59211 Alpha virt. eigenvalues -- 0.60131 0.61877 0.62044 0.62740 0.62959 Alpha virt. eigenvalues -- 0.63682 0.66744 0.66878 0.67288 0.68719 Alpha virt. eigenvalues -- 0.69953 0.70833 0.71965 0.74008 0.74231 Alpha virt. eigenvalues -- 0.74402 0.75256 0.75357 0.76474 0.78582 Alpha virt. eigenvalues -- 0.78881 0.79125 0.80580 0.81128 0.83542 Alpha virt. eigenvalues -- 0.83590 0.84038 0.85830 0.87411 0.89564 Alpha virt. eigenvalues -- 0.92338 0.94229 0.96193 0.97787 1.00294 Alpha virt. eigenvalues -- 1.00900 1.02293 1.05060 1.06830 1.07476 Alpha virt. eigenvalues -- 1.08898 1.09268 1.11989 1.13190 1.14108 Alpha virt. eigenvalues -- 1.14498 1.17039 1.20667 1.21064 1.21847 Alpha virt. eigenvalues -- 1.22023 1.22278 1.27345 1.28195 1.28867 Alpha virt. eigenvalues -- 1.29309 1.31270 1.32013 1.32281 1.35640 Alpha virt. eigenvalues -- 1.36891 1.38737 1.44101 1.47196 1.47632 Alpha virt. eigenvalues -- 1.49375 1.50643 1.51582 1.52997 1.53411 Alpha virt. eigenvalues -- 1.55208 1.57312 1.59737 1.60995 1.63164 Alpha virt. eigenvalues -- 1.64635 1.70181 1.71431 1.73799 1.75163 Alpha virt. eigenvalues -- 1.76297 1.79880 1.89461 1.91740 1.93768 Alpha virt. eigenvalues -- 1.93831 1.98073 2.04400 2.06678 2.10651 Alpha virt. eigenvalues -- 2.12654 2.17293 2.19204 2.20713 2.22232 Alpha virt. eigenvalues -- 2.31617 2.32072 2.35204 2.39340 2.51124 Alpha virt. eigenvalues -- 2.54806 2.58871 2.62471 2.63566 2.65210 Alpha virt. eigenvalues -- 2.65822 2.69643 2.70982 2.71984 2.72224 Alpha virt. eigenvalues -- 2.74497 2.75527 2.82012 2.82104 2.84876 Alpha virt. eigenvalues -- 2.84949 2.89206 2.90860 2.96047 2.97111 Alpha virt. eigenvalues -- 3.03651 3.03733 3.08461 3.08871 3.11088 Alpha virt. eigenvalues -- 3.12047 3.15468 3.16038 3.16484 3.19237 Alpha virt. eigenvalues -- 3.20880 3.23824 3.24903 3.25681 3.27052 Alpha virt. eigenvalues -- 3.27362 3.28352 3.29228 3.29804 3.30914 Alpha virt. eigenvalues -- 3.33414 3.38413 3.40159 3.40471 3.41372 Alpha virt. eigenvalues -- 3.43416 3.44110 3.45890 3.46780 3.47552 Alpha virt. eigenvalues -- 3.52200 3.55641 3.55964 3.57060 3.57525 Alpha virt. eigenvalues -- 3.57591 3.59327 3.59492 3.60211 3.68206 Alpha virt. eigenvalues -- 3.68313 3.69597 3.72889 3.73587 3.74712 Alpha virt. eigenvalues -- 3.80787 3.81552 3.85090 3.88083 3.89848 Alpha virt. eigenvalues -- 3.91776 3.93204 3.94644 3.96926 3.98540 Alpha virt. eigenvalues -- 4.06765 4.11088 4.25333 4.32564 4.52338 Alpha virt. eigenvalues -- 4.52756 4.60724 4.79647 4.84350 4.93531 Alpha virt. eigenvalues -- 4.96396 5.03756 5.22169 5.27549 5.49673 Alpha virt. eigenvalues -- 5.75529 6.08938 6.74013 6.79981 6.87746 Alpha virt. eigenvalues -- 6.95184 7.00766 7.06295 7.14646 7.21921 Alpha virt. eigenvalues -- 7.29842 7.34147 23.59554 23.75256 23.99193 Alpha virt. eigenvalues -- 24.00761 24.08170 24.10718 24.11204 24.21002 Alpha virt. eigenvalues -- 24.74984 49.91473 50.00704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028552 0.265842 0.246686 -0.269181 0.231167 0.277053 2 C 0.265842 5.593595 -0.605152 0.212991 0.070255 0.165075 3 C 0.246686 -0.605152 7.945959 -0.183573 -1.539238 0.118363 4 C -0.269181 0.212991 -0.183573 5.842705 0.038281 0.186963 5 C 0.231167 0.070255 -1.539238 0.038281 8.102056 -0.772781 6 C 0.277053 0.165075 0.118363 0.186963 -0.772781 5.717080 7 H -0.069431 0.024214 -0.006345 0.022424 -0.071485 0.436923 8 H 0.025784 -0.005399 0.001582 -0.097684 0.516918 -0.106835 9 C -0.060942 0.087832 0.030407 -0.200221 0.012191 0.085325 10 C -0.005390 -0.003812 -0.087548 -0.018276 -0.088395 0.006901 11 C 0.003383 -0.014536 0.105822 -0.213703 -0.048856 -0.000575 12 O 0.000098 -0.000564 0.006782 0.015484 -0.009296 0.000707 13 O 0.000177 -0.000431 -0.008415 0.031652 0.005935 -0.000514 14 H -0.000013 0.000018 0.001176 -0.004732 -0.001107 0.000041 15 H 0.025827 -0.101140 0.505798 -0.098824 0.004660 -0.006679 16 H -0.068936 0.441167 -0.077630 0.025104 -0.005759 0.024590 17 H 0.430947 -0.062586 0.017108 -0.000164 0.014821 -0.061398 7 8 9 10 11 12 1 C -0.069431 0.025784 -0.060942 -0.005390 0.003383 0.000098 2 C 0.024214 -0.005399 0.087832 -0.003812 -0.014536 -0.000564 3 C -0.006345 0.001582 0.030407 -0.087548 0.105822 0.006782 4 C 0.022424 -0.097684 -0.200221 -0.018276 -0.213703 0.015484 5 C -0.071485 0.516918 0.012191 -0.088395 -0.048856 -0.009296 6 C 0.436923 -0.106835 0.085325 0.006901 -0.000575 0.000707 7 H 0.578134 -0.006389 0.003251 0.000899 0.000141 0.000000 8 H -0.006389 0.554056 0.002115 0.003426 0.003492 -0.000008 9 C 0.003251 0.002115 6.249171 0.154844 -0.104925 -0.040959 10 C 0.000899 0.003426 0.154844 5.607023 0.234614 0.034818 11 C 0.000141 0.003492 -0.104925 0.234614 4.987096 0.336519 12 O 0.000000 -0.000008 -0.040959 0.034818 0.336519 8.150139 13 O 0.000000 0.000011 -0.028414 0.056366 0.167098 -0.072660 14 H 0.000000 -0.000001 -0.001801 -0.061447 0.065421 0.017162 15 H 0.000090 -0.000413 -0.000726 0.006934 0.006705 0.000005 16 H -0.000422 0.000089 0.001938 0.000123 -0.000096 0.000000 17 H -0.005761 -0.000366 -0.000355 -0.000282 -0.000029 -0.000000 13 14 15 16 17 1 C 0.000177 -0.000013 0.025827 -0.068936 0.430947 2 C -0.000431 0.000018 -0.101140 0.441167 -0.062586 3 C -0.008415 0.001176 0.505798 -0.077630 0.017108 4 C 0.031652 -0.004732 -0.098824 0.025104 -0.000164 5 C 0.005935 -0.001107 0.004660 -0.005759 0.014821 6 C -0.000514 0.000041 -0.006679 0.024590 -0.061398 7 H 0.000000 0.000000 0.000090 -0.000422 -0.005761 8 H 0.000011 -0.000001 -0.000413 0.000089 -0.000366 9 C -0.028414 -0.001801 -0.000726 0.001938 -0.000355 10 C 0.056366 -0.061447 0.006934 0.000123 -0.000282 11 C 0.167098 0.065421 0.006705 -0.000096 -0.000029 12 O -0.072660 0.017162 0.000005 0.000000 -0.000000 13 O 7.990166 0.234957 0.000057 -0.000000 -0.000000 14 H 0.234957 0.456067 0.000004 -0.000000 0.000000 15 H 0.000057 0.000004 0.557502 -0.006441 -0.000369 16 H -0.000000 -0.000000 -0.006441 0.578780 -0.005768 17 H -0.000000 0.000000 -0.000369 -0.005768 0.581173 Mulliken charges: 1 1 C -0.061623 2 C -0.067368 3 C -0.471781 4 C 0.710755 5 C -0.459365 6 C -0.070238 7 H 0.093757 8 H 0.109622 9 C -0.188731 10 C 0.159203 11 C 0.472428 12 O -0.438229 13 O -0.375984 14 H 0.294256 15 H 0.107011 16 H 0.093261 17 H 0.093028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031405 2 C 0.025893 3 C -0.364770 4 C 0.710755 5 C -0.349744 6 C 0.023518 9 C -0.188731 10 C 0.159203 11 C 0.472428 12 O -0.438229 13 O -0.081728 Electronic spatial extent (au): = 2558.7477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8397 Y= 1.4185 Z= 0.0000 Tot= 3.1743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1937 YY= -61.6529 ZZ= -65.9393 XY= 7.5515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7349 YY= -1.7243 ZZ= -6.0106 XY= 7.5515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8339 YYY= 2.2716 ZZZ= -0.0000 XYY= -16.9784 XXY= 38.2534 XXZ= 0.0002 XZZ= 18.8807 YZZ= -0.1242 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2396.1182 YYYY= -390.7354 ZZZZ= -73.4219 XXXY= 194.6569 XXXZ= 0.0011 YYYX= 11.8463 YYYZ= -0.0006 ZZZX= 0.0004 ZZZY= -0.0008 XXYY= -559.0870 XXZZ= -518.2219 YYZZ= -87.8981 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= 0.2863 N-N= 4.957358010817D+02 E-N=-2.151121824846D+03 KE= 4.951882684018D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C9H6O2\ESSELMAN\19-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H6O2 syn 3-phenyl-2-propyno ic acid\\0,1\C,-0.0085294209,-0.006452431,0.000000128\C,-0.7125010543, -1.2078279611,0.0000051609\C,-2.0995289285,-1.2034284868,0.0000047168\ C,-2.8000682756,0.0127370822,-0.0000008144\C,-2.0827618232,1.219405148 4,-0.0000058754\C,-0.6958646107,1.2045687557,-0.00000538\H,-0.14891247 95,2.1394970532,-0.0000093033\H,-2.6242309453,2.1567339519,-0.00001013 67\C,-4.2224651801,0.024874504,-0.0000012904\C,-5.4279960112,0.0386426 685,-0.0000017616\C,-6.8615795879,0.1305197796,-0.0000028102\O,-7.4848 481956,1.1646783299,-0.0000066748\O,-7.4510053245,-1.0894255162,0.0000 0315\H,-8.4087454776,-0.9311559854,0.0000027162\H,-2.6534352478,-2.133 4971318,0.0000086144\H,-0.178478184,-2.1502126835,0.0000094491\H,1.074 8153568,-0.0139530576,0.0000004814\\Version=ES64L-G16RevC.01\State=1-A \HF=-497.123685\RMSD=3.870e-09\RMSF=3.860e-05\Dipole=1.1163448,-0.5598 2,0.0000025\Quadrupole=5.7682082,-1.2994457,-4.4687626,5.6033487,-0.00 00213,-0.0000136\PG=C01 [X(C9H6O2)]\\@ The archive entry for this job was punched. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 28 minutes 30.1 seconds. Elapsed time: 0 days 0 hours 28 minutes 35.2 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 17:40:23 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199585/Gau-607463.chk" ------------------------------------ C9H6O2 syn 3-phenyl-2-propynoic acid ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0085294209,-0.006452431,0.000000128 C,0,-0.7125010543,-1.2078279611,0.0000051609 C,0,-2.0995289285,-1.2034284868,0.0000047168 C,0,-2.8000682756,0.0127370822,-0.0000008144 C,0,-2.0827618232,1.2194051484,-0.0000058754 C,0,-0.6958646107,1.2045687557,-0.00000538 H,0,-0.1489124795,2.1394970532,-0.0000093033 H,0,-2.6242309453,2.1567339519,-0.0000101367 C,0,-4.2224651801,0.024874504,-0.0000012904 C,0,-5.4279960112,0.0386426685,-0.0000017616 C,0,-6.8615795879,0.1305197796,-0.0000028102 O,0,-7.4848481956,1.1646783299,-0.0000066748 O,0,-7.4510053245,-1.0894255162,0.00000315 H,0,-8.4087454776,-0.9311559854,0.0000027162 H,0,-2.6534352478,-2.1334971318,0.0000086144 H,0,-0.178478184,-2.1502126835,0.0000094491 H,0,1.0748153568,-0.0139530576,0.0000004814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3925 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.387 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0832 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4038 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4224 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.387 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.2056 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4365 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.2075 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.3549 calculate D2E/DX2 analytically ! ! R17 R(13,14) 0.9707 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0531 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.9724 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 119.9745 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1873 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.0919 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 119.7207 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1247 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.5944 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 119.281 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3276 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.4318 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.2406 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1166 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.2567 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.6267 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1907 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.0937 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.7156 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 124.7436 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 112.1208 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 123.1355 calculate D2E/DX2 analytically ! ! A22 A(11,13,14) 106.4044 calculate D2E/DX2 analytically ! ! A23 L(4,9,10,8,-1) 179.8346 calculate D2E/DX2 analytically ! ! A24 L(9,10,11,8,-1) 176.9873 calculate D2E/DX2 analytically ! ! A25 L(4,9,10,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(9,10,11,8,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -180.0 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,13) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(10,11,13,14) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008529 -0.006452 0.000000 2 6 0 -0.712501 -1.207828 0.000005 3 6 0 -2.099529 -1.203428 0.000005 4 6 0 -2.800068 0.012737 -0.000001 5 6 0 -2.082762 1.219405 -0.000006 6 6 0 -0.695865 1.204569 -0.000005 7 1 0 -0.148912 2.139497 -0.000009 8 1 0 -2.624231 2.156734 -0.000010 9 6 0 -4.222465 0.024875 -0.000001 10 6 0 -5.427996 0.038643 -0.000002 11 6 0 -6.861580 0.130520 -0.000003 12 8 0 -7.484848 1.164678 -0.000007 13 8 0 -7.451005 -1.089426 0.000003 14 1 0 -8.408745 -0.931156 0.000003 15 1 0 -2.653435 -2.133497 0.000009 16 1 0 -0.178478 -2.150213 0.000009 17 1 0 1.074815 -0.013953 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392436 0.000000 3 C 2.409363 1.387035 0.000000 4 C 2.791605 2.418205 1.403501 0.000000 5 C 2.409391 2.787306 2.422892 1.403772 0.000000 6 C 1.392481 2.412454 2.787243 2.418292 1.386977 7 H 2.150536 3.394439 3.870408 3.398784 2.141575 8 H 3.394300 3.869753 3.400883 2.151195 1.082485 9 C 4.214052 3.720135 2.452669 1.422449 2.450558 10 C 5.419654 4.877456 3.552666 2.628055 3.547505 11 C 6.854419 6.293039 4.945356 4.063219 4.901303 12 O 7.567489 7.175895 5.882992 4.824327 5.402364 13 O 7.520856 6.739544 5.352691 4.779747 5.843692 14 H 8.450959 7.701216 6.315089 5.687547 6.681540 15 H 3.394090 2.150369 1.082516 2.151237 3.401121 16 H 2.150486 1.083176 2.141690 3.398689 3.870481 17 H 1.083371 2.149381 3.389884 3.874976 3.389907 6 7 8 9 10 6 C 0.000000 7 H 1.083166 0.000000 8 H 2.150631 2.475378 0.000000 9 C 3.718681 4.589712 2.664428 0.000000 10 C 4.873649 5.681753 3.513888 1.205609 0.000000 11 C 6.258564 7.006846 4.696878 2.641228 1.436525 12 O 6.789101 7.400421 4.960824 3.455763 2.344909 13 O 7.134027 7.984141 5.816812 3.415426 2.316270 14 H 8.003115 8.812137 6.557109 4.294058 3.134546 15 H 3.869724 4.952889 4.290330 2.668412 3.523688 16 H 3.394444 4.289812 4.952928 4.591823 5.687576 17 H 2.149442 2.476864 4.288919 5.297423 6.503024 11 12 13 14 15 11 C 0.000000 12 O 1.207455 0.000000 13 O 1.354876 2.254358 0.000000 14 H 1.876400 2.290438 0.970729 0.000000 15 H 4.778520 5.849830 4.909864 5.879560 0.000000 16 H 7.061557 8.023188 7.349484 8.320060 2.475014 17 H 7.937710 8.640429 8.593385 9.527811 4.288627 16 17 16 H 0.000000 17 H 2.476762 0.000000 Stoichiometry C9H6O2 Framework group C1[X(C9H6O2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700622 0.013157 0.000001 2 6 0 -2.998522 1.215628 0.000006 3 6 0 -1.611489 1.213389 0.000006 4 6 0 -0.909056 -0.001684 0.000000 5 6 0 -1.624482 -1.209468 -0.000005 6 6 0 -3.011401 -1.196792 -0.000004 7 1 0 -3.556896 -2.132571 -0.000008 8 1 0 -1.081554 -2.145952 -0.000009 9 6 0 0.513358 -0.011606 -0.000000 10 6 0 1.718909 -0.023496 -0.000001 11 6 0 3.152634 -0.113140 -0.000002 12 8 0 3.777512 -1.146326 -0.000006 13 8 0 3.740158 1.107722 0.000004 14 1 0 4.698144 0.950945 0.000004 15 1 0 -1.059032 2.144319 0.000010 16 1 0 -3.534013 2.157180 0.000010 17 1 0 -4.783977 0.018970 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8760110 0.4448480 0.3990493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 495.7358010817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.37D-06 NBF= 333 NBsUse= 331 1.00D-06 EigRej= 1.84D-07 NBFU= 331 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199585/Gau-607463.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -497.123684960 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 331 NBasis= 333 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 331 NOA= 38 NOB= 38 NVA= 293 NVB= 293 **** Warning!!: The largest alpha MO coefficient is 0.16464588D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.06D-14 1.85D-09 XBig12= 3.06D+02 1.44D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.06D-14 1.85D-09 XBig12= 7.60D+01 2.00D+00. 51 vectors produced by pass 2 Test12= 2.06D-14 1.85D-09 XBig12= 2.83D+00 3.20D-01. 51 vectors produced by pass 3 Test12= 2.06D-14 1.85D-09 XBig12= 1.96D-02 2.30D-02. 51 vectors produced by pass 4 Test12= 2.06D-14 1.85D-09 XBig12= 7.74D-05 1.25D-03. 47 vectors produced by pass 5 Test12= 2.06D-14 1.85D-09 XBig12= 1.35D-07 5.80D-05. 23 vectors produced by pass 6 Test12= 2.06D-14 1.85D-09 XBig12= 1.88D-10 1.80D-06. 3 vectors produced by pass 7 Test12= 2.06D-14 1.85D-09 XBig12= 2.11D-13 4.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 328 with 54 vectors. Isotropic polarizability for W= 0.000000 123.73 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18399 -19.12751 -10.33278 -10.22075 -10.20551 Alpha occ. eigenvalues -- -10.20098 -10.20070 -10.19874 -10.19620 -10.19602 Alpha occ. eigenvalues -- -10.19268 -1.12453 -1.03553 -0.88921 -0.81361 Alpha occ. eigenvalues -- -0.77431 -0.76924 -0.69457 -0.64075 -0.63261 Alpha occ. eigenvalues -- -0.57090 -0.55184 -0.50357 -0.49916 -0.48401 Alpha occ. eigenvalues -- -0.46805 -0.45914 -0.44814 -0.42610 -0.40557 Alpha occ. eigenvalues -- -0.38366 -0.37447 -0.34415 -0.33183 -0.32075 Alpha occ. eigenvalues -- -0.28901 -0.28121 -0.26195 Alpha virt. eigenvalues -- -0.08173 -0.03561 -0.00977 -0.00545 0.00038 Alpha virt. eigenvalues -- 0.01567 0.01979 0.02513 0.04187 0.04408 Alpha virt. eigenvalues -- 0.04519 0.05475 0.06413 0.07124 0.07585 Alpha virt. eigenvalues -- 0.08068 0.08730 0.09624 0.09703 0.10584 Alpha virt. eigenvalues -- 0.12631 0.12919 0.13199 0.13302 0.13916 Alpha virt. eigenvalues -- 0.14651 0.15078 0.15488 0.16042 0.16168 Alpha virt. eigenvalues -- 0.16573 0.17763 0.19001 0.19381 0.19443 Alpha virt. eigenvalues -- 0.19908 0.20157 0.20185 0.20961 0.21873 Alpha virt. eigenvalues -- 0.22204 0.22542 0.23044 0.24267 0.25058 Alpha virt. eigenvalues -- 0.25683 0.26370 0.27884 0.28455 0.28508 Alpha virt. eigenvalues -- 0.28813 0.29327 0.30589 0.30824 0.31568 Alpha virt. eigenvalues -- 0.32158 0.35318 0.36315 0.36452 0.38105 Alpha virt. eigenvalues -- 0.39230 0.43268 0.46697 0.48013 0.48480 Alpha virt. eigenvalues -- 0.49410 0.50067 0.50585 0.51359 0.51393 Alpha virt. eigenvalues -- 0.52051 0.52366 0.52771 0.54182 0.54955 Alpha virt. eigenvalues -- 0.56118 0.56581 0.57098 0.58943 0.59211 Alpha virt. eigenvalues -- 0.60131 0.61877 0.62044 0.62740 0.62959 Alpha virt. eigenvalues -- 0.63682 0.66744 0.66878 0.67288 0.68719 Alpha virt. eigenvalues -- 0.69953 0.70833 0.71965 0.74008 0.74231 Alpha virt. eigenvalues -- 0.74402 0.75256 0.75357 0.76474 0.78582 Alpha virt. eigenvalues -- 0.78881 0.79125 0.80580 0.81128 0.83542 Alpha virt. eigenvalues -- 0.83590 0.84038 0.85830 0.87411 0.89564 Alpha virt. eigenvalues -- 0.92338 0.94229 0.96193 0.97787 1.00294 Alpha virt. eigenvalues -- 1.00900 1.02293 1.05060 1.06830 1.07476 Alpha virt. eigenvalues -- 1.08898 1.09268 1.11989 1.13190 1.14108 Alpha virt. eigenvalues -- 1.14498 1.17039 1.20667 1.21064 1.21847 Alpha virt. eigenvalues -- 1.22023 1.22278 1.27345 1.28195 1.28867 Alpha virt. eigenvalues -- 1.29309 1.31270 1.32013 1.32281 1.35640 Alpha virt. eigenvalues -- 1.36891 1.38737 1.44101 1.47196 1.47632 Alpha virt. eigenvalues -- 1.49375 1.50643 1.51582 1.52997 1.53411 Alpha virt. eigenvalues -- 1.55208 1.57312 1.59737 1.60995 1.63164 Alpha virt. eigenvalues -- 1.64635 1.70181 1.71431 1.73799 1.75163 Alpha virt. eigenvalues -- 1.76297 1.79880 1.89461 1.91740 1.93768 Alpha virt. eigenvalues -- 1.93831 1.98073 2.04400 2.06678 2.10651 Alpha virt. eigenvalues -- 2.12654 2.17293 2.19204 2.20713 2.22232 Alpha virt. eigenvalues -- 2.31617 2.32072 2.35204 2.39340 2.51124 Alpha virt. eigenvalues -- 2.54806 2.58871 2.62471 2.63566 2.65210 Alpha virt. eigenvalues -- 2.65822 2.69643 2.70982 2.71984 2.72224 Alpha virt. eigenvalues -- 2.74497 2.75527 2.82012 2.82104 2.84876 Alpha virt. eigenvalues -- 2.84949 2.89206 2.90860 2.96047 2.97111 Alpha virt. eigenvalues -- 3.03651 3.03733 3.08461 3.08871 3.11088 Alpha virt. eigenvalues -- 3.12047 3.15468 3.16038 3.16484 3.19237 Alpha virt. eigenvalues -- 3.20880 3.23824 3.24903 3.25681 3.27052 Alpha virt. eigenvalues -- 3.27362 3.28352 3.29228 3.29804 3.30914 Alpha virt. eigenvalues -- 3.33414 3.38413 3.40159 3.40471 3.41372 Alpha virt. eigenvalues -- 3.43416 3.44110 3.45890 3.46780 3.47552 Alpha virt. eigenvalues -- 3.52200 3.55641 3.55964 3.57060 3.57525 Alpha virt. eigenvalues -- 3.57591 3.59327 3.59492 3.60211 3.68206 Alpha virt. eigenvalues -- 3.68313 3.69597 3.72889 3.73587 3.74712 Alpha virt. eigenvalues -- 3.80787 3.81552 3.85090 3.88083 3.89848 Alpha virt. eigenvalues -- 3.91776 3.93204 3.94644 3.96926 3.98540 Alpha virt. eigenvalues -- 4.06765 4.11088 4.25333 4.32564 4.52338 Alpha virt. eigenvalues -- 4.52756 4.60724 4.79647 4.84350 4.93531 Alpha virt. eigenvalues -- 4.96396 5.03756 5.22169 5.27549 5.49673 Alpha virt. eigenvalues -- 5.75529 6.08938 6.74013 6.79981 6.87746 Alpha virt. eigenvalues -- 6.95184 7.00766 7.06295 7.14646 7.21921 Alpha virt. eigenvalues -- 7.29842 7.34147 23.59554 23.75256 23.99193 Alpha virt. eigenvalues -- 24.00761 24.08170 24.10718 24.11204 24.21002 Alpha virt. eigenvalues -- 24.74984 49.91473 50.00704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028552 0.265842 0.246686 -0.269181 0.231167 0.277053 2 C 0.265842 5.593595 -0.605152 0.212991 0.070255 0.165075 3 C 0.246686 -0.605152 7.945959 -0.183573 -1.539238 0.118363 4 C -0.269181 0.212991 -0.183573 5.842705 0.038281 0.186963 5 C 0.231167 0.070255 -1.539238 0.038281 8.102057 -0.772781 6 C 0.277053 0.165075 0.118363 0.186963 -0.772781 5.717081 7 H -0.069431 0.024214 -0.006345 0.022424 -0.071485 0.436923 8 H 0.025784 -0.005399 0.001582 -0.097684 0.516918 -0.106835 9 C -0.060942 0.087832 0.030407 -0.200221 0.012191 0.085325 10 C -0.005390 -0.003812 -0.087548 -0.018276 -0.088395 0.006901 11 C 0.003383 -0.014536 0.105822 -0.213703 -0.048856 -0.000575 12 O 0.000098 -0.000564 0.006782 0.015484 -0.009296 0.000707 13 O 0.000177 -0.000431 -0.008415 0.031652 0.005935 -0.000514 14 H -0.000013 0.000018 0.001176 -0.004732 -0.001107 0.000041 15 H 0.025827 -0.101140 0.505798 -0.098824 0.004660 -0.006679 16 H -0.068936 0.441167 -0.077630 0.025104 -0.005759 0.024590 17 H 0.430947 -0.062586 0.017108 -0.000164 0.014821 -0.061398 7 8 9 10 11 12 1 C -0.069431 0.025784 -0.060942 -0.005390 0.003383 0.000098 2 C 0.024214 -0.005399 0.087832 -0.003812 -0.014536 -0.000564 3 C -0.006345 0.001582 0.030407 -0.087548 0.105822 0.006782 4 C 0.022424 -0.097684 -0.200221 -0.018276 -0.213703 0.015484 5 C -0.071485 0.516918 0.012191 -0.088395 -0.048856 -0.009296 6 C 0.436923 -0.106835 0.085325 0.006901 -0.000575 0.000707 7 H 0.578134 -0.006389 0.003251 0.000899 0.000141 0.000000 8 H -0.006389 0.554056 0.002115 0.003426 0.003492 -0.000008 9 C 0.003251 0.002115 6.249171 0.154844 -0.104925 -0.040959 10 C 0.000899 0.003426 0.154844 5.607024 0.234614 0.034818 11 C 0.000141 0.003492 -0.104925 0.234614 4.987096 0.336519 12 O 0.000000 -0.000008 -0.040959 0.034818 0.336519 8.150139 13 O 0.000000 0.000011 -0.028414 0.056366 0.167098 -0.072660 14 H 0.000000 -0.000001 -0.001801 -0.061447 0.065421 0.017162 15 H 0.000090 -0.000413 -0.000726 0.006934 0.006705 0.000005 16 H -0.000422 0.000089 0.001938 0.000123 -0.000096 0.000000 17 H -0.005761 -0.000366 -0.000355 -0.000282 -0.000029 -0.000000 13 14 15 16 17 1 C 0.000177 -0.000013 0.025827 -0.068936 0.430947 2 C -0.000431 0.000018 -0.101140 0.441167 -0.062586 3 C -0.008415 0.001176 0.505798 -0.077630 0.017108 4 C 0.031652 -0.004732 -0.098824 0.025104 -0.000164 5 C 0.005935 -0.001107 0.004660 -0.005759 0.014821 6 C -0.000514 0.000041 -0.006679 0.024590 -0.061398 7 H 0.000000 0.000000 0.000090 -0.000422 -0.005761 8 H 0.000011 -0.000001 -0.000413 0.000089 -0.000366 9 C -0.028414 -0.001801 -0.000726 0.001938 -0.000355 10 C 0.056366 -0.061447 0.006934 0.000123 -0.000282 11 C 0.167098 0.065421 0.006705 -0.000096 -0.000029 12 O -0.072660 0.017162 0.000005 0.000000 -0.000000 13 O 7.990166 0.234957 0.000057 -0.000000 -0.000000 14 H 0.234957 0.456067 0.000004 -0.000000 0.000000 15 H 0.000057 0.000004 0.557502 -0.006441 -0.000369 16 H -0.000000 -0.000000 -0.006441 0.578780 -0.005768 17 H -0.000000 0.000000 -0.000369 -0.005768 0.581173 Mulliken charges: 1 1 C -0.061623 2 C -0.067368 3 C -0.471781 4 C 0.710755 5 C -0.459366 6 C -0.070238 7 H 0.093757 8 H 0.109622 9 C -0.188731 10 C 0.159203 11 C 0.472428 12 O -0.438229 13 O -0.375984 14 H 0.294256 15 H 0.107011 16 H 0.093261 17 H 0.093028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031405 2 C 0.025893 3 C -0.364770 4 C 0.710755 5 C -0.349744 6 C 0.023518 9 C -0.188731 10 C 0.159203 11 C 0.472428 12 O -0.438229 13 O -0.081728 APT charges: 1 1 C -0.015460 2 C -0.064812 3 C -0.009973 4 C -0.028033 5 C -0.015183 6 C -0.063927 7 H 0.035173 8 H 0.058046 9 C 0.329219 10 C -0.679367 11 C 1.723436 12 O -0.906968 13 O -0.805433 14 H 0.313173 15 H 0.056365 16 H 0.034711 17 H 0.039035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023575 2 C -0.030101 3 C 0.046391 4 C -0.028033 5 C 0.042863 6 C -0.028754 9 C 0.329219 10 C -0.679367 11 C 1.723436 12 O -0.906968 13 O -0.492260 Electronic spatial extent (au): = 2558.7477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8397 Y= 1.4185 Z= 0.0000 Tot= 3.1743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1937 YY= -61.6529 ZZ= -65.9393 XY= 7.5515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7349 YY= -1.7243 ZZ= -6.0106 XY= 7.5515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8338 YYY= 2.2716 ZZZ= -0.0000 XYY= -16.9784 XXY= 38.2534 XXZ= 0.0002 XZZ= 18.8807 YZZ= -0.1242 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2396.1179 YYYY= -390.7354 ZZZZ= -73.4219 XXXY= 194.6568 XXXZ= 0.0011 YYYX= 11.8463 YYYZ= -0.0006 ZZZX= 0.0004 ZZZY= -0.0008 XXYY= -559.0869 XXZZ= -518.2219 YYZZ= -87.8981 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= 0.2863 N-N= 4.957358010817D+02 E-N=-2.151121824152D+03 KE= 4.951882676397D+02 Exact polarizability: 203.257 -2.837 107.258 -0.000 0.000 60.685 Approx polarizability: 303.668 -9.602 182.088 -0.000 0.000 93.338 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9107 -1.0739 0.0003 0.0008 0.0010 0.1552 Low frequencies --- 31.2959 60.0176 69.6676 Diagonal vibrational polarizability: 26.6244289 11.7420790 55.7180521 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 -- 31.2936 60.0174 69.6672 Red. masses -- 6.9447 6.1505 5.9500 Frc consts -- 0.0040 0.0131 0.0170 IR Inten -- 1.3273 1.1659 0.9096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.17 -0.00 -0.00 0.00 -0.26 2 6 -0.00 0.00 -0.19 -0.14 -0.09 -0.00 -0.00 0.00 -0.12 3 6 -0.00 0.00 -0.19 -0.14 0.08 0.00 -0.00 -0.00 0.13 4 6 -0.00 0.00 -0.00 -0.00 0.16 0.00 0.00 -0.00 0.24 5 6 0.00 -0.00 0.19 0.14 0.08 0.00 0.00 -0.00 0.13 6 6 0.00 -0.00 0.20 0.14 -0.09 -0.00 0.00 0.00 -0.12 7 1 0.00 -0.00 0.35 0.25 -0.15 -0.00 0.00 0.00 -0.22 8 1 0.00 -0.00 0.33 0.26 0.15 0.00 0.00 -0.00 0.22 9 6 -0.00 0.00 -0.00 0.00 0.27 0.00 0.00 -0.00 0.32 10 6 -0.00 0.00 -0.00 0.00 0.21 0.00 0.00 -0.00 0.27 11 6 -0.00 0.00 -0.03 -0.01 -0.03 -0.00 -0.00 0.00 -0.03 12 8 0.00 0.00 -0.38 -0.21 -0.15 -0.00 -0.00 0.00 -0.19 13 8 -0.00 -0.00 0.38 0.22 -0.14 -0.00 0.00 0.00 -0.16 14 1 -0.00 -0.00 0.32 0.19 -0.32 -0.00 0.00 0.00 -0.39 15 1 -0.00 0.00 -0.33 -0.26 0.15 0.00 -0.00 -0.00 0.21 16 1 -0.00 0.00 -0.34 -0.26 -0.15 -0.00 -0.00 0.00 -0.22 17 1 0.00 -0.00 0.00 -0.00 -0.30 -0.00 -0.00 0.00 -0.48 4 5 6 A A A Frequencies -- 183.8843 194.7552 306.6012 Red. masses -- 7.2226 5.6690 8.2120 Frc consts -- 0.1439 0.1267 0.4548 IR Inten -- 1.7620 0.5719 0.5714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.00 -0.00 -0.00 0.21 -0.29 -0.00 -0.00 2 6 0.12 0.01 -0.00 -0.00 -0.00 0.01 -0.24 -0.04 -0.00 3 6 0.11 -0.16 -0.00 -0.00 0.00 -0.22 -0.21 -0.04 0.00 4 6 -0.01 -0.23 -0.00 -0.00 0.00 -0.20 -0.06 0.01 0.00 5 6 -0.13 -0.16 -0.00 -0.00 0.00 -0.22 -0.19 0.06 0.00 6 6 -0.14 0.01 0.00 -0.00 -0.00 0.01 -0.22 0.04 0.00 7 1 -0.25 0.07 0.00 0.00 -0.00 0.09 -0.17 0.01 0.00 8 1 -0.25 -0.22 -0.00 -0.00 0.00 -0.29 -0.27 0.01 0.00 9 6 -0.01 -0.15 -0.00 -0.00 -0.00 0.08 0.07 -0.00 -0.00 10 6 0.00 0.35 0.00 0.00 -0.00 0.45 0.11 -0.04 -0.00 11 6 -0.01 0.18 0.00 0.00 -0.00 0.12 0.23 -0.00 -0.00 12 8 -0.26 0.03 0.00 0.00 0.00 -0.10 0.34 0.05 0.00 13 8 0.29 0.03 0.00 0.00 0.00 -0.07 0.32 -0.04 -0.00 14 1 0.25 -0.22 -0.00 0.00 0.00 -0.41 0.30 -0.17 -0.00 15 1 0.23 -0.23 -0.00 -0.00 0.00 -0.29 -0.29 0.02 0.00 16 1 0.23 0.07 0.00 -0.00 -0.00 0.09 -0.19 -0.01 0.00 17 1 -0.01 0.20 0.00 0.00 -0.00 0.49 -0.29 -0.01 -0.00 7 8 9 A A A Frequencies -- 395.9066 409.9486 511.8417 Red. masses -- 4.5302 2.8611 7.7193 Frc consts -- 0.4184 0.2833 1.1915 IR Inten -- 0.0266 0.0085 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.22 0.00 0.00 -0.01 -0.04 0.09 0.00 2 6 -0.00 0.00 -0.12 -0.00 0.00 -0.20 0.04 0.01 0.00 3 6 -0.00 0.00 -0.12 0.00 -0.00 0.21 0.02 -0.22 -0.00 4 6 0.00 -0.00 0.20 -0.00 0.00 -0.01 0.03 -0.17 -0.00 5 6 -0.00 0.00 -0.14 -0.00 0.00 -0.20 -0.04 -0.19 -0.00 6 6 -0.00 0.00 -0.11 0.00 -0.00 0.21 -0.08 0.04 0.00 7 1 -0.00 0.00 -0.25 0.00 -0.00 0.45 -0.19 0.11 0.00 8 1 -0.00 0.00 -0.33 -0.00 0.00 -0.46 -0.19 -0.28 -0.00 9 6 0.00 -0.00 0.34 -0.00 0.00 -0.01 0.05 0.56 0.00 10 6 -0.00 0.00 -0.21 -0.00 -0.00 0.01 0.05 0.22 0.00 11 6 0.00 0.00 -0.09 -0.00 -0.00 0.00 0.05 -0.14 -0.00 12 8 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.13 -0.10 -0.00 13 8 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.18 -0.05 -0.00 14 1 -0.00 -0.00 0.30 -0.00 -0.00 0.00 -0.13 0.26 0.00 15 1 -0.00 0.00 -0.30 0.00 -0.00 0.47 0.12 -0.29 -0.00 16 1 -0.00 0.00 -0.28 -0.00 0.00 -0.44 0.20 0.09 0.00 17 1 0.00 -0.00 0.50 -0.00 0.00 -0.01 -0.04 0.13 0.00 10 11 12 A A A Frequencies -- 560.5479 569.8125 588.2283 Red. masses -- 2.2528 5.7763 1.5125 Frc consts -- 0.4171 1.1050 0.3083 IR Inten -- 54.3794 52.3509 41.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.19 0.03 0.00 -0.00 -0.00 0.05 2 6 0.00 -0.00 0.08 0.05 0.12 0.00 -0.00 0.00 -0.03 3 6 -0.00 0.00 -0.04 0.00 0.04 0.00 0.00 -0.00 0.03 4 6 -0.00 0.00 -0.18 -0.17 -0.04 0.00 0.00 -0.00 0.07 5 6 -0.00 0.00 -0.04 0.02 -0.17 -0.00 -0.00 0.00 0.03 6 6 0.00 -0.00 0.08 0.04 -0.08 -0.00 -0.00 0.00 -0.04 7 1 0.00 -0.00 0.34 -0.12 0.02 -0.00 0.00 0.00 -0.17 8 1 0.00 -0.00 0.19 0.11 -0.11 -0.00 -0.00 0.00 -0.08 9 6 -0.00 -0.00 0.21 -0.21 0.18 0.00 0.00 0.00 -0.12 10 6 -0.00 -0.00 -0.02 -0.21 -0.16 -0.00 0.00 -0.00 0.11 11 6 -0.00 0.00 -0.08 -0.14 0.05 0.00 0.00 0.00 -0.03 12 8 0.00 0.00 0.01 0.13 0.21 0.00 -0.00 -0.00 -0.01 13 8 0.00 0.00 -0.04 0.16 -0.13 -0.00 -0.00 0.00 -0.06 14 1 -0.00 -0.00 0.76 0.08 -0.69 -0.00 -0.00 -0.00 0.94 15 1 0.00 -0.00 0.18 0.18 -0.07 -0.00 -0.00 0.00 -0.08 16 1 0.00 -0.00 0.35 -0.03 0.07 -0.00 -0.00 0.00 -0.16 17 1 0.00 0.00 -0.12 0.19 0.02 0.00 -0.00 -0.00 0.03 13 14 15 A A A Frequencies -- 612.5891 640.4308 701.2076 Red. masses -- 10.3823 6.9560 1.7916 Frc consts -- 2.2955 1.6810 0.5190 IR Inten -- 6.1218 0.1340 38.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.00 0.02 0.12 0.00 0.00 -0.00 0.07 2 6 0.10 -0.04 -0.00 -0.27 0.25 0.00 -0.00 0.00 -0.14 3 6 0.09 0.22 0.00 -0.24 -0.14 -0.00 0.00 -0.00 0.08 4 6 -0.11 0.10 0.00 -0.02 -0.12 -0.00 -0.00 0.00 -0.11 5 6 -0.10 0.08 0.00 0.24 -0.17 -0.00 0.00 -0.00 0.08 6 6 -0.08 -0.17 -0.00 0.27 0.22 0.00 -0.00 0.00 -0.14 7 1 -0.06 -0.18 -0.00 0.15 0.30 0.00 0.00 -0.00 0.15 8 1 0.08 0.18 0.00 0.14 -0.22 -0.00 0.00 -0.00 0.51 9 6 -0.11 -0.26 -0.00 -0.02 -0.23 -0.00 0.00 -0.00 0.00 10 6 -0.09 0.60 0.00 -0.01 0.17 0.00 -0.00 0.00 -0.00 11 6 -0.02 -0.17 -0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.00 12 8 0.31 0.01 0.00 0.06 -0.01 -0.00 0.00 0.00 0.00 13 8 -0.15 -0.21 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 0.00 14 1 -0.13 -0.10 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 15 1 0.08 0.22 0.00 -0.12 -0.21 -0.00 0.00 -0.00 0.51 16 1 -0.09 -0.15 -0.00 -0.18 0.30 0.00 0.00 -0.00 0.15 17 1 0.11 0.06 0.00 0.02 -0.31 -0.00 0.00 -0.00 0.60 16 17 18 A A A Frequencies -- 722.3305 767.2563 778.9453 Red. masses -- 4.9788 8.7876 1.8738 Frc consts -- 1.5306 3.0479 0.6699 IR Inten -- 18.1363 51.0186 31.6565 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.13 2 6 -0.06 0.19 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.06 0.17 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.09 4 6 -0.17 0.00 0.00 0.00 -0.00 0.04 0.00 -0.00 0.20 5 6 -0.07 -0.17 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.09 6 6 -0.06 -0.19 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.30 -0.05 -0.00 0.00 -0.00 0.13 0.00 -0.00 0.57 8 1 0.08 -0.09 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.06 9 6 -0.02 0.01 0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.07 10 6 0.04 -0.03 -0.00 -0.00 0.00 -0.26 0.00 -0.00 0.03 11 6 0.19 -0.04 0.00 -0.00 -0.00 0.72 0.00 0.00 -0.03 12 8 -0.03 -0.19 -0.00 0.00 0.00 -0.21 -0.00 -0.00 0.01 13 8 0.04 0.19 0.00 0.00 0.00 -0.20 -0.00 -0.00 0.01 14 1 0.11 0.63 0.00 -0.00 -0.00 0.52 0.00 0.00 -0.01 15 1 0.09 0.09 0.00 -0.00 -0.00 0.03 0.00 -0.00 0.06 16 1 -0.29 0.06 0.00 0.00 -0.00 0.14 0.00 -0.00 0.57 17 1 0.20 0.00 0.00 -0.00 -0.00 0.12 0.00 -0.00 0.51 19 20 21 A A A Frequencies -- 854.7787 908.9105 943.1929 Red. masses -- 1.2470 6.3389 1.4206 Frc consts -- 0.5368 3.0854 0.7446 IR Inten -- 0.0010 6.8006 3.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.06 -0.00 -0.00 -0.00 0.00 -0.10 2 6 -0.00 0.00 -0.07 -0.14 0.18 0.00 0.00 0.00 -0.01 3 6 -0.00 0.00 -0.08 -0.04 0.13 0.00 0.00 -0.00 0.10 4 6 0.00 0.00 -0.00 0.16 -0.00 -0.00 -0.00 0.00 -0.07 5 6 0.00 -0.00 0.08 -0.04 -0.13 -0.00 0.00 -0.00 0.10 6 6 0.00 -0.00 0.07 -0.14 -0.18 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.48 -0.33 -0.08 -0.00 0.00 -0.00 0.02 8 1 -0.00 0.00 -0.50 -0.07 -0.16 -0.00 -0.00 0.00 -0.56 9 6 0.00 -0.00 0.00 0.31 -0.00 -0.00 -0.00 -0.00 0.03 10 6 0.00 -0.00 0.00 0.27 -0.02 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.09 0.11 0.00 0.00 0.00 -0.00 12 8 -0.00 0.00 0.00 -0.09 0.16 0.00 0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 -0.12 -0.20 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.16 -0.47 -0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.51 -0.07 0.16 0.00 -0.00 0.00 -0.56 16 1 0.00 -0.00 0.48 -0.33 0.08 0.00 0.00 -0.00 0.04 17 1 0.00 0.00 -0.00 0.05 -0.00 0.00 0.00 -0.00 0.58 22 23 24 A A A Frequencies -- 984.6006 1004.8414 1018.1573 Red. masses -- 1.3768 1.3107 6.2418 Frc consts -- 0.7864 0.7797 3.8123 IR Inten -- 0.0006 0.0452 2.5298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.10 0.41 -0.00 -0.00 2 6 -0.00 0.00 -0.10 0.00 -0.00 0.08 -0.02 0.02 0.00 3 6 0.00 -0.00 0.09 -0.00 0.00 -0.04 -0.20 -0.33 -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 -0.09 -0.00 0.00 -0.04 -0.20 0.33 0.00 6 6 0.00 -0.00 0.09 0.00 -0.00 0.09 -0.02 -0.02 -0.00 7 1 -0.00 0.00 -0.50 -0.00 0.00 -0.51 -0.07 0.03 0.00 8 1 0.00 -0.00 0.48 0.00 -0.00 0.28 -0.21 0.35 0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 15 1 -0.00 0.00 -0.47 0.00 -0.00 0.26 -0.21 -0.34 -0.00 16 1 0.00 -0.00 0.52 -0.00 0.00 -0.49 -0.07 -0.03 -0.00 17 1 -0.00 0.00 -0.02 0.00 -0.00 0.57 0.43 -0.00 -0.00 25 26 27 A A A Frequencies -- 1048.3193 1102.5705 1147.5410 Red. masses -- 2.1719 1.6002 3.4362 Frc consts -- 1.4063 1.1461 2.6661 IR Inten -- 3.1644 4.1822 571.3354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 0.09 0.00 0.03 -0.00 -0.00 2 6 -0.02 0.19 0.00 0.06 -0.06 -0.00 -0.04 0.04 0.00 3 6 0.04 -0.09 -0.00 -0.10 -0.05 -0.00 -0.00 0.00 0.00 4 6 0.01 -0.00 -0.00 0.00 0.06 0.00 0.16 0.00 -0.00 5 6 0.04 0.09 0.00 0.10 -0.05 -0.00 -0.01 -0.00 -0.00 6 6 -0.02 -0.19 -0.00 -0.06 -0.06 -0.00 -0.04 -0.04 -0.00 7 1 0.31 -0.39 -0.00 -0.28 0.06 0.00 -0.08 -0.01 -0.00 8 1 0.34 0.27 0.00 0.46 0.15 0.00 -0.20 -0.12 -0.00 9 6 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 0.03 -0.00 -0.00 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 11 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.23 -0.18 -0.00 12 8 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.07 -0.08 -0.00 13 8 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.24 0.00 14 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.10 -0.82 -0.00 15 1 0.34 -0.28 -0.00 -0.46 0.15 0.00 -0.18 0.11 0.00 16 1 0.31 0.39 0.00 0.28 0.06 0.00 -0.08 0.02 0.00 17 1 -0.13 -0.00 0.00 0.00 0.56 0.00 0.03 -0.01 -0.00 28 29 30 A A A Frequencies -- 1186.7498 1203.9133 1264.3397 Red. masses -- 1.1379 1.1471 2.4667 Frc consts -- 0.9442 0.9796 2.3233 IR Inten -- 0.2499 2.6040 21.6790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 2 6 -0.05 -0.03 -0.00 -0.04 -0.03 -0.00 -0.06 0.05 0.00 3 6 0.01 -0.01 -0.00 0.05 -0.03 -0.00 0.05 -0.02 -0.00 4 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 -0.00 5 6 -0.01 -0.01 -0.00 0.05 0.02 0.00 0.05 0.02 0.00 6 6 0.05 -0.03 -0.00 -0.05 0.03 0.00 -0.06 -0.05 -0.00 7 1 0.42 -0.25 -0.00 -0.42 0.25 0.00 -0.29 0.07 0.00 8 1 -0.14 -0.09 -0.00 0.44 0.25 0.00 -0.18 -0.12 -0.00 9 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 -0.01 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.00 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 13 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.05 -0.06 -0.00 14 1 0.00 0.00 0.00 -0.01 -0.09 -0.00 0.16 0.76 0.00 15 1 0.15 -0.09 -0.00 0.44 -0.26 -0.00 -0.18 0.12 0.00 16 1 -0.42 -0.24 -0.00 -0.41 -0.24 -0.00 -0.29 -0.07 -0.00 17 1 0.00 0.68 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 31 32 33 A A A Frequencies -- 1310.5758 1358.3311 1373.4345 Red. masses -- 4.5244 1.4947 2.8088 Frc consts -- 4.5787 1.6248 3.1216 IR Inten -- 1.0962 1.7903 163.6358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.00 -0.11 -0.00 -0.01 -0.00 -0.00 2 6 -0.16 -0.12 -0.00 0.03 -0.00 -0.00 -0.02 0.03 0.00 3 6 0.14 -0.13 -0.00 -0.11 0.03 0.00 0.03 -0.02 -0.00 4 6 -0.00 0.37 0.00 -0.00 0.06 0.00 0.11 0.01 -0.00 5 6 -0.14 -0.13 -0.00 0.11 0.03 0.00 0.04 0.02 0.00 6 6 0.16 -0.11 -0.00 -0.03 0.00 0.00 -0.02 -0.03 -0.00 7 1 -0.38 0.20 0.00 -0.24 0.12 0.00 -0.15 0.04 0.00 8 1 -0.26 -0.20 -0.00 -0.49 -0.32 -0.00 -0.17 -0.11 -0.00 9 6 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.12 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.25 0.19 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.10 -0.00 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 14 1 0.00 0.02 0.00 0.01 0.03 0.00 -0.20 -0.84 -0.00 15 1 0.27 -0.21 -0.00 0.49 -0.33 -0.00 -0.11 0.07 0.00 16 1 0.40 0.20 0.00 0.25 0.12 0.00 -0.11 -0.02 -0.00 17 1 -0.00 -0.25 -0.00 0.00 0.34 0.00 -0.01 0.02 0.00 34 35 36 A A A Frequencies -- 1477.9703 1528.2859 1607.3948 Red. masses -- 2.1412 2.2229 4.8780 Frc consts -- 2.7558 3.0590 7.4258 IR Inten -- 6.5182 17.3297 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 -0.00 0.10 -0.00 -0.00 0.00 0.36 0.00 2 6 -0.16 -0.02 -0.00 -0.11 -0.10 -0.00 -0.05 -0.20 -0.00 3 6 0.08 0.07 0.00 -0.07 0.10 0.00 -0.11 0.17 0.00 4 6 -0.00 -0.15 -0.00 0.15 -0.00 -0.00 -0.00 -0.23 -0.00 5 6 -0.08 0.07 0.00 -0.07 -0.10 -0.00 0.11 0.17 0.00 6 6 0.16 -0.02 -0.00 -0.11 0.10 0.00 0.04 -0.20 -0.00 7 1 -0.37 0.30 0.00 0.44 -0.20 -0.00 -0.22 -0.07 -0.00 8 1 0.07 0.17 0.00 0.42 0.17 0.00 -0.31 -0.07 -0.00 9 6 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 10 6 0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 0.01 -0.01 -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 -0.00 -0.02 -0.00 0.00 0.00 0.00 15 1 -0.07 0.18 0.00 0.42 -0.18 -0.00 0.31 -0.07 -0.00 16 1 0.37 0.30 0.00 0.44 0.20 0.00 0.22 -0.07 -0.00 17 1 0.00 0.61 0.00 0.12 0.00 -0.00 -0.00 -0.58 -0.00 37 38 39 A A A Frequencies -- 1636.6933 1762.9683 2300.8802 Red. masses -- 5.2693 9.6903 11.9898 Frc consts -- 8.3165 17.7451 37.3982 IR Inten -- 3.3969 532.1148 414.3447 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.27 -0.07 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 3 6 0.28 -0.07 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 4 6 -0.20 0.00 0.00 -0.04 0.01 0.00 -0.10 0.00 0.00 5 6 0.28 0.07 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 6 6 -0.27 0.07 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 7 1 0.26 -0.25 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.30 -0.27 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 9 6 0.02 -0.00 -0.00 0.07 -0.00 -0.00 0.70 -0.01 -0.00 10 6 0.03 0.00 -0.00 0.03 -0.02 -0.00 -0.70 0.01 0.00 11 6 0.00 -0.02 -0.00 -0.43 0.56 0.00 0.09 0.00 -0.00 12 8 -0.01 0.01 0.00 0.24 -0.38 -0.00 0.01 -0.01 -0.00 13 8 0.00 0.00 0.00 0.03 -0.07 -0.00 0.01 0.01 0.00 14 1 -0.00 -0.01 -0.00 0.10 0.52 0.00 0.01 -0.03 -0.00 15 1 -0.30 0.28 0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 16 1 0.26 0.25 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 3167.0840 3176.4046 3185.0561 Red. masses -- 1.0860 1.0887 1.0922 Frc consts -- 6.4181 6.4716 6.5282 IR Inten -- 0.0977 4.2304 10.6262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 2 6 0.02 -0.04 -0.00 0.03 -0.05 -0.00 -0.01 0.02 0.00 3 6 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 -0.03 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 6 6 0.02 0.04 0.00 -0.03 -0.05 -0.00 -0.01 -0.02 -0.00 7 1 -0.25 -0.42 -0.00 0.32 0.54 0.00 0.15 0.26 0.00 8 1 -0.08 0.15 0.00 0.16 -0.27 -0.00 0.22 -0.38 -0.00 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 8 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.09 -0.16 -0.00 -0.17 -0.29 -0.00 0.23 0.39 0.00 16 1 -0.25 0.44 0.00 -0.31 0.54 0.00 0.13 -0.23 -0.00 17 1 0.66 -0.00 -0.00 -0.02 -0.00 -0.00 0.66 -0.00 -0.00 43 44 45 A A A Frequencies -- 3193.2323 3196.6128 3746.7262 Red. masses -- 1.0941 1.0971 1.0639 Frc consts -- 6.5731 6.6051 8.7998 IR Inten -- 9.3196 4.9368 123.9159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 2 6 0.02 -0.03 -0.00 -0.02 0.03 0.00 0.00 0.00 0.00 3 6 -0.03 -0.05 -0.00 0.02 0.04 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 0.03 -0.04 -0.00 0.03 -0.04 -0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 7 1 0.14 0.24 0.00 0.22 0.37 0.00 0.00 0.00 0.00 8 1 -0.30 0.52 0.00 -0.28 0.49 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -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 -0.06 0.01 0.00 14 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.99 -0.13 -0.00 15 1 0.33 0.56 0.00 -0.24 -0.40 -0.00 -0.00 -0.00 0.00 16 1 -0.18 0.31 0.00 0.19 -0.34 -0.00 0.00 -0.00 -0.00 17 1 -0.04 -0.00 -0.00 0.34 -0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 146.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 465.618183 4056.983940 4522.602123 X 0.999991 0.004267 0.000000 Y -0.004267 0.999991 -0.000004 Z -0.000000 0.000004 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18602 0.02135 0.01915 Rotational constants (GHZ): 3.87601 0.44485 0.39905 Zero-point vibrational energy 327745.9 (Joules/Mol) 78.33314 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.02 86.35 100.24 264.57 280.21 (Kelvin) 441.13 569.62 589.82 736.43 806.50 819.83 846.33 881.38 921.44 1008.88 1039.27 1103.91 1120.73 1229.84 1307.72 1357.04 1416.62 1445.74 1464.90 1508.30 1586.35 1651.06 1707.47 1732.16 1819.10 1885.63 1954.34 1976.07 2126.47 2198.86 2312.68 2354.84 2536.52 3310.45 4556.73 4570.14 4582.59 4594.35 4599.21 5390.70 Zero-point correction= 0.124832 (Hartree/Particle) Thermal correction to Energy= 0.134192 Thermal correction to Enthalpy= 0.135136 Thermal correction to Gibbs Free Energy= 0.088292 Sum of electronic and zero-point Energies= -496.998853 Sum of electronic and thermal Energies= -496.989493 Sum of electronic and thermal Enthalpies= -496.988549 Sum of electronic and thermal Free Energies= -497.035393 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.207 34.347 98.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.847 Rotational 0.889 2.981 30.525 Vibrational 82.429 28.385 27.220 Vibration 1 0.594 1.983 5.746 Vibration 2 0.597 1.973 4.457 Vibration 3 0.598 1.969 4.163 Vibration 4 0.631 1.862 2.289 Vibration 5 0.635 1.847 2.182 Vibration 6 0.697 1.661 1.381 Vibration 7 0.763 1.479 0.978 Vibration 8 0.774 1.449 0.927 Vibration 9 0.867 1.224 0.629 Vibration 10 0.916 1.117 0.523 Vibration 11 0.926 1.097 0.505 Vibration 12 0.945 1.057 0.470 Vibration 13 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.244735D-40 -40.611304 -93.510982 Total V=0 0.641639D+17 16.807291 38.700217 Vib (Bot) 0.337204D-54 -54.472107 -125.426662 Vib (Bot) 1 0.661566D+01 0.820573 1.889439 Vib (Bot) 2 0.344070D+01 0.536647 1.235676 Vib (Bot) 3 0.296053D+01 0.471370 1.085369 Vib (Bot) 4 0.109079D+01 0.037740 0.086900 Vib (Bot) 5 0.102585D+01 0.011085 0.025524 Vib (Bot) 6 0.617950D+00 -0.209047 -0.481348 Vib (Bot) 7 0.451542D+00 -0.345302 -0.795087 Vib (Bot) 8 0.431588D+00 -0.364931 -0.840285 Vib (Bot) 9 0.317711D+00 -0.497968 -1.146613 Vib (Bot) 10 0.277120D+00 -0.557332 -1.283304 Vib (Bot) 11 0.270148D+00 -0.568398 -1.308786 Vib (Bot) 12 0.256914D+00 -0.590212 -1.359013 Vib (Bot) 13 0.240590D+00 -0.618722 -1.424660 Vib (V=0) 0.884070D+03 2.946487 6.784537 Vib (V=0) 1 0.713453D+01 0.853365 1.964946 Vib (V=0) 2 0.397684D+01 0.599538 1.380488 Vib (V=0) 3 0.350246D+01 0.544373 1.253465 Vib (V=0) 4 0.169992D+01 0.230430 0.530584 Vib (V=0) 5 0.164122D+01 0.215166 0.495437 Vib (V=0) 6 0.129490D+01 0.112235 0.258431 Vib (V=0) 7 0.117371D+01 0.069562 0.160173 Vib (V=0) 8 0.116051D+01 0.064647 0.148856 Vib (V=0) 9 0.109240D+01 0.038383 0.088379 Vib (V=0) 10 0.107166D+01 0.030057 0.069209 Vib (V=0) 11 0.106831D+01 0.028699 0.066081 Vib (V=0) 12 0.106214D+01 0.026183 0.060289 Vib (V=0) 13 0.105487D+01 0.023200 0.053420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693661D+08 7.841147 18.054909 Rotational 0.104630D+07 6.019656 13.860771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001947 0.000021571 -0.000000001 2 6 -0.000025417 -0.000018755 0.000000001 3 6 0.000043066 -0.000046013 0.000000001 4 6 -0.000020262 0.000100976 0.000000006 5 6 -0.000015846 -0.000041201 0.000000002 6 6 0.000014791 -0.000009531 -0.000000001 7 1 0.000000578 -0.000001179 0.000000000 8 1 0.000001548 0.000002512 0.000000000 9 6 -0.000091580 -0.000006662 -0.000000008 10 6 -0.000027410 0.000019258 -0.000000072 11 6 0.000191950 -0.000061649 0.000000236 12 8 -0.000032718 0.000039713 -0.000000091 13 8 -0.000061427 -0.000009196 -0.000000071 14 1 0.000028667 -0.000000132 -0.000000001 15 1 -0.000008621 0.000006870 0.000000000 16 1 0.000003934 0.000002433 -0.000000000 17 1 0.000000693 0.000000984 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191950 RMS 0.000038599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128223 RMS 0.000024051 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 --- 0.00096 0.01347 0.01607 0.01682 0.01743 Eigenvalues --- 0.01819 0.02087 0.02316 0.02485 0.02681 Eigenvalues --- 0.02804 0.02815 0.04679 0.04751 0.08586 Eigenvalues --- 0.09297 0.10933 0.11406 0.11801 0.12412 Eigenvalues --- 0.12712 0.15318 0.16658 0.18340 0.19462 Eigenvalues --- 0.19525 0.19611 0.26047 0.27690 0.34573 Eigenvalues --- 0.35492 0.35665 0.35809 0.35883 0.35956 Eigenvalues --- 0.36411 0.41070 0.41684 0.42249 0.45152 Eigenvalues --- 0.46025 0.50547 0.51166 0.84806 1.04201 Angle between quadratic step and forces= 37.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061083 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63132 0.00001 0.00000 0.00007 0.00007 2.63140 R2 2.63141 -0.00001 0.00000 -0.00007 -0.00007 2.63134 R3 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 R4 2.62112 -0.00002 0.00000 -0.00009 -0.00009 2.62103 R5 2.04691 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R6 2.65223 0.00005 0.00000 0.00019 0.00019 2.65242 R7 2.04566 -0.00000 0.00000 -0.00001 -0.00001 2.04565 R8 2.65274 -0.00004 0.00000 -0.00015 -0.00015 2.65259 R9 2.68804 -0.00001 0.00000 -0.00003 -0.00003 2.68801 R10 2.62101 0.00001 0.00000 0.00006 0.00006 2.62107 R11 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 R12 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R13 2.27827 -0.00010 0.00000 -0.00009 -0.00009 2.27818 R14 2.71464 -0.00013 0.00000 -0.00043 -0.00043 2.71421 R15 2.28176 0.00005 0.00000 0.00011 0.00011 2.28187 R16 2.56034 0.00002 0.00000 0.00008 0.00008 2.56042 R17 1.83441 -0.00003 0.00000 -0.00006 -0.00006 1.83435 A1 2.09532 0.00000 0.00000 0.00002 0.00002 2.09534 A2 2.09391 -0.00000 0.00000 -0.00001 -0.00001 2.09390 A3 2.09395 -0.00000 0.00000 -0.00001 -0.00001 2.09394 A4 2.09766 -0.00001 0.00000 -0.00004 -0.00004 2.09762 A5 2.09600 -0.00000 0.00000 -0.00004 -0.00004 2.09596 A6 2.08952 0.00001 0.00000 0.00008 0.00008 2.08960 A7 2.09657 0.00000 0.00000 0.00002 0.00002 2.09659 A8 2.10477 0.00001 0.00000 0.00012 0.00012 2.10489 A9 2.08185 -0.00001 0.00000 -0.00014 -0.00014 2.08171 A10 2.08266 -0.00000 0.00000 -0.00001 -0.00001 2.08265 A11 2.10193 -0.00004 0.00000 -0.00031 -0.00031 2.10163 A12 2.09859 0.00004 0.00000 0.00032 0.00032 2.09891 A13 2.09643 0.00000 0.00000 -0.00000 -0.00000 2.09643 A14 2.08142 0.00000 0.00000 0.00005 0.00005 2.08147 A15 2.10533 -0.00000 0.00000 -0.00005 -0.00005 2.10528 A16 2.09772 0.00000 0.00000 0.00002 0.00002 2.09774 A17 2.09603 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A18 2.08943 -0.00000 0.00000 -0.00001 -0.00001 2.08942 A19 2.17719 -0.00001 0.00000 -0.00006 -0.00006 2.17713 A20 1.95688 0.00004 0.00000 0.00025 0.00025 1.95713 A21 2.14912 -0.00003 0.00000 -0.00019 -0.00019 2.14893 A22 1.85711 -0.00001 0.00000 -0.00012 -0.00012 1.85699 A23 3.13871 0.00003 0.00000 0.00049 0.00049 3.13919 A24 3.08901 0.00001 0.00000 -0.00001 -0.00001 3.08900 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-7.734908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3924 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3925 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.387 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0832 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4224 -DE/DX = 0.0 ! ! R10 R(5,6) 1.387 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(9,10) 1.2056 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.4365 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.2075 -DE/DX = 0.0001 ! ! R16 R(11,13) 1.3549 -DE/DX = 0.0 ! ! R17 R(13,14) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0531 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.9724 -DE/DX = 0.0 ! ! A3 A(6,1,17) 119.9745 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1873 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.0919 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.7207 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1247 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.5944 -DE/DX = 0.0 ! ! A9 A(4,3,15) 119.281 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3276 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4318 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.2406 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1166 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.2567 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.6267 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1907 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.0937 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.7156 -DE/DX = 0.0 ! ! A19 A(10,11,12) 124.7436 -DE/DX = 0.0 ! ! A20 A(10,11,13) 112.1208 -DE/DX = 0.0 ! ! A21 A(12,11,13) 123.1355 -DE/DX = 0.0 ! ! A22 A(11,13,14) 106.4044 -DE/DX = 0.0 ! ! A23 L(4,9,10,8,-1) 179.8346 -DE/DX = 0.0 ! ! A24 L(9,10,11,8,-1) 176.9873 -DE/DX = 0.0 ! ! A25 L(4,9,10,8,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(9,10,11,8,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 180.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -180.0 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,12) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,13) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -0.0001 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(10,11,13,14) 180.0 -DE/DX = 0.0 ! ! D30 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124885D+01 0.317426D+01 0.105882D+02 x 0.111635D+01 0.283747D+01 0.946478D+01 y -0.559821D+00 -0.142292D+01 -0.474636D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.123734D+03 0.183354D+02 0.204009D+02 aniso 0.126015D+03 0.186736D+02 0.207771D+02 xx 0.203248D+03 0.301182D+02 0.335111D+02 yx -0.298665D+01 -0.442576D+00 -0.492432D+00 yy 0.107267D+03 0.158954D+02 0.176860D+02 zx 0.491097D-04 0.727731D-05 0.809710D-05 zy -0.203725D-03 -0.301889D-04 -0.335897D-04 zz 0.606853D+02 0.899263D+01 0.100056D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00812507 -0.01620173 -0.00894221 6 -1.18516758 -2.36333427 -0.18041566 6 -1.70853757 -3.40698388 -2.52714283 6 -1.05363590 -2.10104993 -4.74073133 6 0.13247798 0.26417176 -4.55121572 6 0.64789517 1.29196277 -2.19586810 1 1.56354955 3.11786299 -2.06392673 1 0.63663972 1.26951647 -6.25989481 6 -1.58457731 -3.15979762 -7.15375956 6 -2.03193238 -4.05186644 -9.20183389 6 -2.50673989 -4.99867887 -11.70130687 8 -1.96031897 -3.90906196 -13.63018861 8 -3.65434844 -7.28711386 -11.66355612 1 -3.89818887 -7.77335288 -13.41546451 1 -2.62315280 -5.23081195 -2.67494801 1 -1.69598543 -3.38195187 1.51996794 1 0.39757790 0.79280860 1.82742328 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124885D+01 0.317426D+01 0.105882D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.124885D+01 0.317426D+01 0.105882D+02 Dipole polarizability, Alpha (dipole orientation). 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BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 43 minutes 36.6 seconds. Elapsed time: 0 days 0 hours 43 minutes 43.4 seconds. File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 18:24:07 2025.