Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124503/Gau-15297.inp" -scrdir="/scratch/webmo-13362/124503/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15298. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Acetophenone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52308 B2 1.36336 B3 1.34693 B4 1.34277 B5 1.34115 B6 1.34121 B7 1.34609 B8 1.10202 B9 1.10421 B10 1.10393 B11 1.1041 B12 1.10399 B13 1.21224 B14 1.11432 B15 1.11418 B16 1.11418 A1 121.14939 A2 119.23324 A3 120.36701 A4 120.19523 A5 119.64948 A6 119.2203 A7 122.78518 A8 120.02328 A9 120.17427 A10 119.7418 A11 117.48417 A12 121.96018 A13 110.78392 A14 111.10438 A15 111.10438 D1 180. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 180. D9 180. D10 -180. D11 0. D12 180. D13 -61.61101 D14 61.61101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 estimate D2E/DX2 ! ! R2 R(1,15) 1.1143 estimate D2E/DX2 ! ! R3 R(1,16) 1.1142 estimate D2E/DX2 ! ! R4 R(1,17) 1.1142 estimate D2E/DX2 ! ! R5 R(2,3) 1.3634 estimate D2E/DX2 ! ! R6 R(2,14) 1.2122 estimate D2E/DX2 ! ! R7 R(3,4) 1.3469 estimate D2E/DX2 ! ! R8 R(3,8) 1.3461 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3411 estimate D2E/DX2 ! ! R12 R(5,12) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.3412 estimate D2E/DX2 ! ! R14 R(6,11) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.3431 estimate D2E/DX2 ! ! R16 R(7,10) 1.1042 estimate D2E/DX2 ! ! R17 R(8,9) 1.102 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.7839 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.1044 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1044 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.6743 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.6743 estimate D2E/DX2 ! ! A6 A(16,1,17) 110.3163 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1494 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.8904 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.9602 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2332 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.5465 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.2203 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.367 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.1488 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.4842 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1952 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.063 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.7418 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6495 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.1743 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.1762 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.3319 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.6448 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0233 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.2361 estimate D2E/DX2 ! ! A26 A(3,8,9) 122.7852 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.9787 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -61.611 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 118.389 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 61.611 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -118.389 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) -180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 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 0.000000 0.000000 1.523077 3 6 0 1.166792 0.000000 2.228304 4 6 0 1.121755 0.000000 3.574484 5 6 0 2.256960 0.000000 4.291664 6 6 0 3.446340 0.000000 3.671942 7 6 0 3.496139 0.000000 2.331662 8 6 0 2.362908 0.000000 1.610832 9 1 0 2.468169 0.000000 0.513850 10 1 0 4.475434 0.000000 1.821504 11 1 0 4.379404 0.000000 4.261894 12 1 0 2.214188 0.000000 5.394933 13 1 0 0.167921 0.000000 4.130358 14 8 0 -1.081163 0.000000 2.071356 15 1 0 -1.041802 0.000000 -0.395409 16 1 0 0.494213 0.914447 -0.401182 17 1 0 0.494213 -0.914447 -0.401182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523077 0.000000 3 C 2.515301 1.363359 0.000000 4 C 3.746368 2.338077 1.346934 0.000000 5 C 4.848944 3.571967 2.333650 1.342773 0.000000 6 C 5.035913 4.061389 2.698228 2.326627 1.341149 7 C 4.202337 3.588426 2.331639 2.679983 2.318874 8 C 2.859740 2.364537 1.346092 2.323013 2.682925 9 H 2.521091 2.666532 2.152424 3.343697 3.783714 10 H 4.831914 4.485373 3.333556 3.784191 3.320138 11 H 6.110886 5.165298 3.802153 3.329386 2.122653 12 H 5.831632 4.460257 3.335353 2.123074 1.104097 13 H 4.133770 2.612682 2.148384 1.103990 2.095258 14 O 2.336542 1.212239 2.253428 2.666879 4.009095 15 H 1.114315 2.183103 3.429541 4.521176 5.731534 16 H 1.114184 2.187061 2.864048 4.127463 5.095714 17 H 1.114184 2.187061 2.864048 4.127463 5.095714 6 7 8 9 10 6 C 0.000000 7 C 1.341205 0.000000 8 C 2.328519 1.343059 0.000000 9 H 3.306110 2.088339 1.102020 0.000000 10 H 2.117346 1.104210 2.123005 2.395636 0.000000 11 H 1.103925 2.122723 3.330824 4.207214 2.442278 12 H 2.118230 3.320697 3.787022 4.887686 4.228785 13 H 3.310314 3.783166 3.341553 4.286054 4.887276 14 O 4.802100 4.584698 3.474724 3.876026 5.562212 15 H 6.056960 5.294320 3.951841 3.625830 5.945973 16 H 5.112887 4.161275 2.894208 2.360085 4.650449 17 H 5.112887 4.161275 2.894208 2.360085 4.650449 11 12 13 14 15 11 H 0.000000 12 H 2.443755 0.000000 13 H 4.213537 2.405485 0.000000 14 O 5.883558 4.680331 2.408257 0.000000 15 H 7.147023 6.643006 4.684655 2.467079 0.000000 16 H 6.138013 6.114694 4.634386 3.071069 1.787620 17 H 6.138013 6.114694 4.634386 3.071069 1.787620 16 17 16 H 0.000000 17 H 1.828894 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670466 0.177272 0.000000 2 6 0 -1.419103 -0.690977 0.000000 3 6 0 -0.174544 -0.134361 0.000000 4 6 0 0.905806 -0.938770 0.000000 5 6 0 2.142180 -0.414920 0.000000 6 6 0 2.311035 0.915557 0.000000 7 6 0 1.238247 1.720514 0.000000 8 6 0 0.000000 1.200367 0.000000 9 1 0 -0.841277 1.912197 0.000000 10 1 0 1.377359 2.815926 0.000000 11 1 0 3.327645 1.345854 0.000000 12 1 0 3.024244 -1.078993 0.000000 13 1 0 0.818768 -2.039323 0.000000 14 8 0 -1.584967 -1.891815 0.000000 15 1 0 -3.589226 -0.453267 0.000000 16 1 0 -2.718347 0.812016 0.914447 17 1 0 -2.718347 0.812016 -0.914447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9010000 1.3216007 0.9937074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.3329613766 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 2.26D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.811007980 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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 -- -19.60452 -10.61737 -10.55187 -10.54970 -10.54536 Alpha occ. eigenvalues -- -10.54507 -10.54311 -10.54179 -10.53874 -1.16759 Alpha occ. eigenvalues -- -1.00957 -0.90284 -0.87255 -0.82464 -0.74370 Alpha occ. eigenvalues -- -0.70628 -0.65325 -0.59492 -0.56490 -0.53830 Alpha occ. eigenvalues -- -0.52676 -0.52050 -0.50400 -0.48794 -0.47100 Alpha occ. eigenvalues -- -0.44995 -0.42802 -0.42648 -0.41143 -0.33288 Alpha occ. eigenvalues -- -0.32733 -0.32472 Alpha virt. eigenvalues -- -0.03377 0.00482 0.01566 0.01904 0.02779 Alpha virt. eigenvalues -- 0.04169 0.04704 0.04888 0.05839 0.06815 Alpha virt. eigenvalues -- 0.07234 0.07405 0.08318 0.08761 0.09583 Alpha virt. eigenvalues -- 0.10781 0.10799 0.11763 0.12374 0.14438 Alpha virt. eigenvalues -- 0.14860 0.15632 0.15710 0.16075 0.16891 Alpha virt. eigenvalues -- 0.16896 0.17835 0.19241 0.20351 0.20875 Alpha virt. eigenvalues -- 0.21476 0.21607 0.22149 0.22702 0.23092 Alpha virt. eigenvalues -- 0.23802 0.24709 0.25430 0.25678 0.26033 Alpha virt. eigenvalues -- 0.26574 0.26946 0.28280 0.29219 0.32219 Alpha virt. eigenvalues -- 0.32259 0.34506 0.35988 0.36541 0.36810 Alpha virt. eigenvalues -- 0.37344 0.40723 0.41393 0.44385 0.45455 Alpha virt. eigenvalues -- 0.49460 0.49577 0.51783 0.52542 0.54342 Alpha virt. eigenvalues -- 0.54402 0.54481 0.55244 0.56077 0.56983 Alpha virt. eigenvalues -- 0.57331 0.58348 0.59453 0.59794 0.62427 Alpha virt. eigenvalues -- 0.62481 0.63952 0.64659 0.66072 0.68096 Alpha virt. eigenvalues -- 0.68352 0.69482 0.70655 0.72067 0.72101 Alpha virt. eigenvalues -- 0.72542 0.73795 0.75252 0.77619 0.78469 Alpha virt. eigenvalues -- 0.80289 0.80880 0.82005 0.82608 0.83700 Alpha virt. eigenvalues -- 0.84750 0.85486 0.86876 0.87876 0.90136 Alpha virt. eigenvalues -- 0.90874 0.91128 0.91741 0.93736 0.96153 Alpha virt. eigenvalues -- 1.00609 1.02790 1.04720 1.06399 1.08702 Alpha virt. eigenvalues -- 1.10483 1.11911 1.14784 1.16674 1.17698 Alpha virt. eigenvalues -- 1.20692 1.20911 1.21588 1.22809 1.23151 Alpha virt. eigenvalues -- 1.26864 1.28901 1.31513 1.33593 1.37062 Alpha virt. eigenvalues -- 1.37554 1.37787 1.39008 1.39937 1.40233 Alpha virt. eigenvalues -- 1.41369 1.44988 1.47997 1.49545 1.50997 Alpha virt. eigenvalues -- 1.52233 1.57997 1.61997 1.64067 1.64738 Alpha virt. eigenvalues -- 1.67205 1.68873 1.71133 1.71968 1.76396 Alpha virt. eigenvalues -- 1.79290 1.81382 1.82924 1.85494 1.88052 Alpha virt. eigenvalues -- 1.88255 1.97392 1.99179 2.02009 2.02441 Alpha virt. eigenvalues -- 2.07292 2.11793 2.18031 2.20691 2.26319 Alpha virt. eigenvalues -- 2.26758 2.28817 2.35129 2.37024 2.39489 Alpha virt. eigenvalues -- 2.40630 2.40879 2.51926 2.57880 2.61291 Alpha virt. eigenvalues -- 2.66822 2.68839 2.70331 2.71732 2.73785 Alpha virt. eigenvalues -- 2.74850 2.76593 2.77322 2.79616 2.80093 Alpha virt. eigenvalues -- 2.87680 2.90803 2.91074 2.94359 2.94479 Alpha virt. eigenvalues -- 3.00164 3.00556 3.03377 3.06285 3.11308 Alpha virt. eigenvalues -- 3.12105 3.13903 3.17863 3.21516 3.22551 Alpha virt. eigenvalues -- 3.23314 3.25213 3.25775 3.26103 3.27147 Alpha virt. eigenvalues -- 3.31395 3.34468 3.35290 3.38691 3.38731 Alpha virt. eigenvalues -- 3.40710 3.45770 3.49132 3.50741 3.51541 Alpha virt. eigenvalues -- 3.53898 3.55319 3.57763 3.58749 3.62184 Alpha virt. eigenvalues -- 3.62967 3.64272 3.65456 3.67974 3.69159 Alpha virt. eigenvalues -- 3.70391 3.74594 3.75402 3.75818 3.79847 Alpha virt. eigenvalues -- 3.80492 3.84248 3.85028 3.91758 3.92759 Alpha virt. eigenvalues -- 3.95552 3.96846 3.98631 4.06056 4.07136 Alpha virt. eigenvalues -- 4.08904 4.16413 4.16907 4.21527 4.29856 Alpha virt. eigenvalues -- 4.44573 4.58918 4.65893 4.80364 4.92026 Alpha virt. eigenvalues -- 5.10752 5.20904 5.47550 5.57130 6.21958 Alpha virt. eigenvalues -- 6.84482 6.90782 7.06844 7.25567 7.29725 Alpha virt. eigenvalues -- 23.71695 24.05637 24.19271 24.21181 24.28203 Alpha virt. eigenvalues -- 24.31325 24.36581 24.40539 50.18881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.844200 -0.271054 0.115678 -0.154353 -0.016255 -0.003064 2 C -0.271054 6.157523 -0.952518 -0.202211 0.062171 -0.043814 3 C 0.115678 -0.952518 7.088179 0.056486 -0.210248 -0.350704 4 C -0.154353 -0.202211 0.056486 6.867368 0.011705 0.079380 5 C -0.016255 0.062171 -0.210248 0.011705 5.850852 0.377251 6 C -0.003064 -0.043814 -0.350704 0.079380 0.377251 5.062962 7 C -0.029201 0.228832 -0.029726 -0.332428 0.311030 0.226663 8 C -0.004885 0.631244 -0.434116 -1.250453 -0.535938 0.423051 9 H -0.011460 0.023704 -0.003961 0.008492 0.003139 -0.003113 10 H 0.000798 0.001282 0.024484 -0.000087 0.006390 -0.025569 11 H 0.000080 0.002396 -0.000719 0.013389 -0.034744 0.385410 12 H 0.000126 0.003849 0.022572 -0.057748 0.405037 -0.035490 13 H -0.000537 -0.001923 -0.008786 0.434193 -0.083279 0.015309 14 O -0.020175 0.235544 -0.072682 0.104593 0.101351 -0.010366 15 H 0.426910 -0.027366 -0.026863 -0.014302 0.001028 -0.000572 16 H 0.397163 -0.037364 0.015501 0.023488 0.000573 -0.000222 17 H 0.397163 -0.037364 0.015501 0.023488 0.000573 -0.000222 7 8 9 10 11 12 1 C -0.029201 -0.004885 -0.011460 0.000798 0.000080 0.000126 2 C 0.228832 0.631244 0.023704 0.001282 0.002396 0.003849 3 C -0.029726 -0.434116 -0.003961 0.024484 -0.000719 0.022572 4 C -0.332428 -1.250453 0.008492 -0.000087 0.013389 -0.057748 5 C 0.311030 -0.535938 0.003139 0.006390 -0.034744 0.405037 6 C 0.226663 0.423051 -0.003113 -0.025569 0.385410 -0.035490 7 C 6.081752 -0.408687 -0.003560 0.355277 -0.032775 0.019272 8 C -0.408687 8.289509 0.322254 -0.016632 0.010988 -0.012707 9 H -0.003560 0.322254 0.533029 -0.006674 -0.000333 0.000091 10 H 0.355277 -0.016632 -0.006674 0.543834 -0.006688 -0.000286 11 H -0.032775 0.010988 -0.000333 -0.006688 0.541865 -0.006680 12 H 0.019272 -0.012707 0.000091 -0.000286 -0.006680 0.541946 13 H -0.009027 0.005965 -0.000287 0.000067 -0.000264 -0.006494 14 O 0.003129 -0.220262 0.000167 0.000022 0.000009 0.000223 15 H 0.008685 0.018953 0.000508 -0.000002 0.000000 0.000000 16 H -0.001233 -0.036380 -0.002178 0.000013 0.000001 -0.000001 17 H -0.001233 -0.036380 -0.002178 0.000013 0.000001 -0.000001 13 14 15 16 17 1 C -0.000537 -0.020175 0.426910 0.397163 0.397163 2 C -0.001923 0.235544 -0.027366 -0.037364 -0.037364 3 C -0.008786 -0.072682 -0.026863 0.015501 0.015501 4 C 0.434193 0.104593 -0.014302 0.023488 0.023488 5 C -0.083279 0.101351 0.001028 0.000573 0.000573 6 C 0.015309 -0.010366 -0.000572 -0.000222 -0.000222 7 C -0.009027 0.003129 0.008685 -0.001233 -0.001233 8 C 0.005965 -0.220262 0.018953 -0.036380 -0.036380 9 H -0.000287 0.000167 0.000508 -0.002178 -0.002178 10 H 0.000067 0.000022 -0.000002 0.000013 0.000013 11 H -0.000264 0.000009 0.000000 0.000001 0.000001 12 H -0.006494 0.000223 0.000000 -0.000001 -0.000001 13 H 0.488304 0.000613 0.000001 0.000024 0.000024 14 O 0.000613 8.311648 -0.004199 0.003780 0.003780 15 H 0.000001 -0.004199 0.470606 -0.021689 -0.021689 16 H 0.000024 0.003780 -0.021689 0.516878 -0.030142 17 H 0.000024 0.003780 -0.021689 -0.030142 0.516878 Mulliken charges: 1 1 C -0.671135 2 C 0.227070 3 C 0.751921 4 C 0.389001 5 C -0.250638 6 C -0.096891 7 C -0.386768 8 C -0.745523 9 H 0.142360 10 H 0.123760 11 H 0.128065 12 H 0.126291 13 H 0.166098 14 O -0.437177 15 H 0.189990 16 H 0.171787 17 H 0.171787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137570 2 C 0.227070 3 C 0.751921 4 C 0.555099 5 C -0.124347 6 C 0.031174 7 C -0.263008 8 C -0.603162 14 O -0.437177 Electronic spatial extent (au): = 1158.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4119 Y= 3.0594 Z= 0.0000 Tot= 3.3695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6927 YY= -55.0312 ZZ= -55.1245 XY= -5.3674 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9234 YY= -2.4151 ZZ= -2.5083 XY= -5.3674 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7610 YYY= 13.0453 ZZZ= 0.0000 XYY= 15.2721 XXY= 7.6957 XXZ= 0.0000 XZZ= -7.8043 YZZ= -3.4861 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -950.8399 YYYY= -473.6313 ZZZZ= -67.6410 XXXY= -96.1326 XXXZ= 0.0000 YYYX= -116.2095 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -256.6187 XXZZ= -190.4820 YYZZ= -95.7363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.0049 N-N= 4.143329613766D+02 E-N=-1.724993044807D+03 KE= 3.842407885424D+02 Symmetry A' KE= 3.722618198728D+02 Symmetry A" KE= 1.197896866962D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003397178 0.000000000 -0.019190767 2 6 -0.093626818 0.000000001 -0.063316410 3 6 0.034847769 0.000000000 0.017025769 4 6 -0.044603895 0.000000001 0.047163660 5 6 -0.006204534 0.000000000 0.063002366 6 6 0.055943907 -0.000000001 0.032647229 7 6 0.058414451 -0.000000001 -0.030409584 8 6 0.017932270 0.000000000 -0.058550512 9 1 -0.006579783 0.000000000 0.011947928 10 1 -0.011761000 0.000000000 0.005375545 11 1 -0.010395467 0.000000000 -0.006842522 12 1 -0.000240216 0.000000000 -0.012959428 13 1 0.008298854 0.000000000 -0.014151427 14 8 -0.009175041 0.000000000 0.007375962 15 1 0.013794695 0.000000000 0.012119112 16 1 -0.001624007 -0.013860780 0.004381539 17 1 -0.001624007 0.013860780 0.004381539 ------------------------------------------------------------------- Cartesian Forces: Max 0.093626818 RMS 0.026939281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109884230 RMS 0.020103758 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00461 0.01357 0.02573 0.02730 0.02803 Eigenvalues --- 0.02817 0.02822 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06933 0.07181 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.30072 0.32147 Eigenvalues --- 0.32161 0.32161 0.33221 0.33233 0.33245 Eigenvalues --- 0.33252 0.33460 0.49896 0.50090 0.52274 Eigenvalues --- 0.55920 0.56405 0.56556 0.56872 0.98906 RFO step: Lambda=-5.51667551D-02 EMin= 4.60679410D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.05747936 RMS(Int)= 0.00027394 Iteration 2 RMS(Cart)= 0.00033287 RMS(Int)= 0.00002148 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002148 ClnCor: largest displacement from symmetrization is 3.24D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 -0.00162 0.00000 -0.00429 -0.00429 2.87390 R2 2.10575 -0.01721 0.00000 -0.04306 -0.04306 2.06269 R3 2.10550 -0.01366 0.00000 -0.03415 -0.03415 2.07135 R4 2.10550 -0.01366 0.00000 -0.03415 -0.03415 2.07135 R5 2.57638 0.10988 0.00000 0.17915 0.17915 2.75552 R6 2.29080 0.01151 0.00000 0.01038 0.01038 2.30118 R7 2.54534 0.05683 0.00000 0.08757 0.08760 2.63294 R8 2.54375 0.05758 0.00000 0.08851 0.08854 2.63229 R9 2.53747 0.04872 0.00000 0.07386 0.07386 2.61133 R10 2.08624 -0.01428 0.00000 -0.03472 -0.03472 2.05152 R11 2.53440 0.05539 0.00000 0.08343 0.08339 2.61780 R12 2.08644 -0.01293 0.00000 -0.03144 -0.03144 2.05500 R13 2.53451 0.05193 0.00000 0.07827 0.07824 2.61275 R14 2.08612 -0.01245 0.00000 -0.03025 -0.03025 2.05587 R15 2.53801 0.05090 0.00000 0.07735 0.07735 2.61537 R16 2.08665 -0.01293 0.00000 -0.03144 -0.03144 2.05522 R17 2.08252 -0.01253 0.00000 -0.03029 -0.03029 2.05223 A1 1.93354 -0.00846 0.00000 -0.03377 -0.03371 1.89983 A2 1.93914 0.00147 0.00000 0.00479 0.00482 1.94396 A3 1.93914 0.00147 0.00000 0.00479 0.00482 1.94396 A4 1.86182 0.00486 0.00000 0.02446 0.02452 1.88634 A5 1.86182 0.00486 0.00000 0.02446 0.02452 1.88634 A6 1.92538 -0.00407 0.00000 -0.02373 -0.02373 1.90165 A7 2.11446 -0.00694 0.00000 -0.02141 -0.02141 2.09304 A8 2.04012 0.00622 0.00000 0.01920 0.01920 2.05933 A9 2.12861 0.00072 0.00000 0.00221 0.00221 2.13082 A10 2.08101 0.00280 0.00000 0.00860 0.00857 2.08958 A11 2.12139 0.00260 0.00000 0.00798 0.00795 2.12933 A12 2.08079 -0.00541 0.00000 -0.01658 -0.01651 2.06427 A13 2.10080 0.00245 0.00000 0.00814 0.00816 2.10896 A14 2.13190 -0.00965 0.00000 -0.04094 -0.04095 2.09095 A15 2.05049 0.00720 0.00000 0.03280 0.03279 2.08328 A16 2.09780 0.00019 0.00000 -0.00004 -0.00008 2.09772 A17 2.09549 -0.00090 0.00000 -0.00353 -0.00351 2.09198 A18 2.08989 0.00072 0.00000 0.00358 0.00359 2.09348 A19 2.08828 0.00051 0.00000 0.00103 0.00096 2.08924 A20 2.09744 -0.00006 0.00000 0.00035 0.00038 2.09782 A21 2.09747 -0.00045 0.00000 -0.00138 -0.00134 2.09613 A22 2.10019 -0.00143 0.00000 -0.00523 -0.00526 2.09493 A23 2.08820 0.00138 0.00000 0.00552 0.00553 2.09373 A24 2.09480 0.00005 0.00000 -0.00029 -0.00028 2.09452 A25 2.09852 0.00368 0.00000 0.01269 0.01272 2.11124 A26 2.14301 -0.00745 0.00000 -0.03092 -0.03094 2.11207 A27 2.04166 0.00377 0.00000 0.01823 0.01821 2.05988 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.07531 0.00157 0.00000 0.01186 0.01184 -1.06348 D4 2.06628 0.00157 0.00000 0.01186 0.01184 2.07812 D5 1.07531 -0.00157 0.00000 -0.01186 -0.01184 1.06348 D6 -2.06628 -0.00157 0.00000 -0.01186 -0.01184 -2.07812 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.109884 0.000450 NO RMS Force 0.020104 0.000300 NO Maximum Displacement 0.181039 0.001800 NO RMS Displacement 0.057558 0.001200 NO Predicted change in Energy=-2.998881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052745 0.000000 -0.050894 2 6 0 -0.088529 0.000000 1.469490 3 6 0 1.157795 0.000000 2.226395 4 6 0 1.120187 0.000000 3.619179 5 6 0 2.287167 0.000000 4.359235 6 6 0 3.516728 0.000000 3.721131 7 6 0 3.571653 0.000000 2.339613 8 6 0 2.401914 0.000000 1.599920 9 1 0 2.483061 0.000000 0.516964 10 1 0 4.534714 0.000000 1.834313 11 1 0 4.435533 0.000000 4.303681 12 1 0 2.239359 0.000000 5.445642 13 1 0 0.163928 0.000000 4.133117 14 8 0 -1.176965 0.000000 2.015548 15 1 0 -1.077133 0.000000 -0.427808 16 1 0 0.452401 0.892121 -0.438719 17 1 0 0.452401 -0.892121 -0.438719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520805 0.000000 3 C 2.579041 1.458160 0.000000 4 C 3.852948 2.466204 1.393292 0.000000 5 C 4.992438 3.740931 2.413398 1.381856 0.000000 6 C 5.193199 4.250620 2.792633 2.398708 1.385279 7 C 4.341749 3.762187 2.416512 2.765316 2.393487 8 C 2.958131 2.493857 1.392948 2.391700 2.761700 9 H 2.598611 2.742332 2.162981 3.388387 3.847262 10 H 4.959717 4.637615 3.399605 3.852887 3.380340 11 H 6.253556 5.338518 3.880552 3.385271 2.149084 12 H 5.955305 4.607478 3.396076 2.142081 1.087458 13 H 4.189618 2.675565 2.150200 1.085617 2.135245 14 O 2.352457 1.217732 2.344261 2.801525 4.182473 15 H 1.091529 2.139411 3.469827 4.605033 5.851009 16 H 1.096112 2.174798 2.897636 4.208130 5.213695 17 H 1.096112 2.174798 2.897636 4.208130 5.213695 6 7 8 9 10 6 C 0.000000 7 C 1.382609 0.000000 8 C 2.396319 1.383992 0.000000 9 H 3.366772 2.122989 1.085992 0.000000 10 H 2.143916 1.087573 2.145641 2.438173 0.000000 11 H 1.087919 2.145659 3.383183 4.260442 2.471359 12 H 2.146070 3.379708 3.849156 4.934700 4.279060 13 H 3.378017 3.850876 3.380187 4.295921 4.938448 14 O 4.993973 4.759663 3.602932 3.954939 5.714554 15 H 6.190094 5.410161 4.026842 3.683420 6.050622 16 H 5.243122 4.271387 2.958468 2.415117 4.756873 17 H 5.243122 4.271387 2.958468 2.415117 4.756873 11 12 13 14 15 11 H 0.000000 12 H 2.475330 0.000000 13 H 4.275009 2.455633 0.000000 14 O 6.060997 4.841158 2.506411 0.000000 15 H 7.264742 6.745112 4.726762 2.445395 0.000000 16 H 6.257122 6.214081 4.666989 3.078009 1.770727 17 H 6.257122 6.214081 4.666989 3.078009 1.770727 16 17 16 H 0.000000 17 H 1.784243 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812445 -2.058336 0.000000 2 6 0 -0.350620 -1.638912 0.000000 3 6 0 0.000000 -0.223534 0.000000 4 6 0 1.340579 0.156082 0.000000 5 6 0 1.698789 1.490703 0.000000 6 6 0 0.722925 2.473906 0.000000 7 6 0 -0.612067 2.114180 0.000000 8 6 0 -0.969107 0.777034 0.000000 9 1 0 -2.026956 0.531406 0.000000 10 1 0 -1.381669 2.882638 0.000000 11 1 0 1.004839 3.524663 0.000000 12 1 0 2.749986 1.769180 0.000000 13 1 0 2.116396 -0.603307 0.000000 14 8 0 0.495286 -2.514877 0.000000 15 1 0 -1.866588 -3.148521 0.000000 16 1 0 -2.333310 -1.691893 0.892121 17 1 0 -2.333310 -1.691893 -0.892121 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7571561 1.2270158 0.9304095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5033486183 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.10D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.898883 0.000000 0.000000 -0.438189 Ang= -51.98 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.839261951 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000391730 0.000000000 -0.003182320 2 6 -0.033783327 0.000000000 -0.015737173 3 6 0.018436410 0.000000000 0.010312498 4 6 -0.005620117 0.000000000 0.006116021 5 6 -0.001180191 0.000000000 0.006274101 6 6 0.006092010 0.000000000 0.003762219 7 6 0.006369375 0.000000000 -0.003108589 8 6 0.001200415 0.000000000 -0.007544441 9 1 -0.002605780 0.000000000 0.001701933 10 1 -0.003150219 0.000000000 0.001018555 11 1 -0.002688470 0.000000000 -0.001657942 12 1 -0.000205001 0.000000000 -0.003133567 13 1 0.000031552 0.000000000 -0.003822973 14 8 0.011973792 0.000000000 0.001919617 15 1 0.001891692 0.000000000 0.003732934 16 1 0.001423065 -0.003391463 0.001674563 17 1 0.001423065 0.003391463 0.001674563 ------------------------------------------------------------------- Cartesian Forces: Max 0.033783327 RMS 0.006813256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019405189 RMS 0.003406046 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-02 DEPred=-3.00D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0278D-01 Trust test= 9.42D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01348 0.02573 0.02729 0.02803 Eigenvalues --- 0.02818 0.02822 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06953 0.07330 0.15826 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.21997 0.22002 0.23572 Eigenvalues --- 0.24511 0.25000 0.25038 0.30015 0.32153 Eigenvalues --- 0.32161 0.32182 0.33143 0.33227 0.33245 Eigenvalues --- 0.33285 0.33487 0.49676 0.50198 0.51390 Eigenvalues --- 0.55923 0.56502 0.56872 0.61055 1.00044 RFO step: Lambda=-2.10483826D-03 EMin= 4.60679410D-03 Quartic linear search produced a step of 0.17450. Iteration 1 RMS(Cart)= 0.01643532 RMS(Int)= 0.00028065 Iteration 2 RMS(Cart)= 0.00031665 RMS(Int)= 0.00004883 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004883 ClnCor: largest displacement from symmetrization is 2.46D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87390 -0.00378 -0.00075 -0.01406 -0.01480 2.85910 R2 2.06269 -0.00306 -0.00751 -0.00512 -0.01263 2.05006 R3 2.07135 -0.00270 -0.00596 -0.00502 -0.01098 2.06037 R4 2.07135 -0.00270 -0.00596 -0.00502 -0.01098 2.06037 R5 2.75552 0.01941 0.03126 0.01760 0.04886 2.80438 R6 2.30118 -0.00984 0.00181 -0.01319 -0.01138 2.28980 R7 2.63294 0.00209 0.01529 -0.00863 0.00667 2.63961 R8 2.63229 0.00164 0.01545 -0.00967 0.00579 2.63808 R9 2.61133 0.00258 0.01289 -0.00542 0.00747 2.61880 R10 2.05152 -0.00184 -0.00606 -0.00160 -0.00766 2.04386 R11 2.61780 0.00565 0.01455 -0.00016 0.01438 2.63218 R12 2.05500 -0.00312 -0.00549 -0.00657 -0.01205 2.04295 R13 2.61275 0.00555 0.01365 0.00044 0.01408 2.62683 R14 2.05587 -0.00316 -0.00528 -0.00686 -0.01213 2.04373 R15 2.61537 0.00353 0.01350 -0.00382 0.00968 2.62504 R16 2.05522 -0.00326 -0.00549 -0.00707 -0.01255 2.04266 R17 2.05223 -0.00189 -0.00529 -0.00236 -0.00765 2.04458 A1 1.89983 -0.00294 -0.00588 -0.00943 -0.01530 1.88453 A2 1.94396 -0.00069 0.00084 -0.00949 -0.00879 1.93517 A3 1.94396 -0.00069 0.00084 -0.00949 -0.00879 1.93517 A4 1.88634 0.00285 0.00428 0.02484 0.02912 1.91546 A5 1.88634 0.00285 0.00428 0.02484 0.02912 1.91546 A6 1.90165 -0.00115 -0.00414 -0.01898 -0.02341 1.87824 A7 2.09304 -0.00417 -0.00374 -0.01650 -0.02024 2.07280 A8 2.05933 0.01024 0.00335 0.04506 0.04842 2.10774 A9 2.13082 -0.00607 0.00039 -0.02856 -0.02818 2.10264 A10 2.08958 -0.00322 0.00149 -0.01554 -0.01406 2.07552 A11 2.12933 -0.00081 0.00139 -0.00426 -0.00289 2.12645 A12 2.06427 0.00403 -0.00288 0.01980 0.01695 2.08122 A13 2.10896 -0.00152 0.00142 -0.00984 -0.00840 2.10056 A14 2.09095 -0.00268 -0.00715 -0.01531 -0.02246 2.06848 A15 2.08328 0.00420 0.00572 0.02515 0.03087 2.11414 A16 2.09772 -0.00066 -0.00001 -0.00246 -0.00249 2.09523 A17 2.09198 -0.00002 -0.00061 -0.00087 -0.00147 2.09051 A18 2.09348 0.00068 0.00063 0.00333 0.00396 2.09744 A19 2.08924 0.00065 0.00017 0.00541 0.00555 2.09479 A20 2.09782 -0.00036 0.00007 -0.00311 -0.00303 2.09479 A21 2.09613 -0.00028 -0.00023 -0.00230 -0.00253 2.09360 A22 2.09493 -0.00070 -0.00092 -0.00154 -0.00247 2.09246 A23 2.09373 0.00093 0.00097 0.00458 0.00555 2.09928 A24 2.09452 -0.00023 -0.00005 -0.00304 -0.00309 2.09144 A25 2.11124 -0.00178 0.00222 -0.01137 -0.00914 2.10210 A26 2.11207 -0.00165 -0.00540 -0.00957 -0.01497 2.09710 A27 2.05988 0.00343 0.00318 0.02094 0.02411 2.08398 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.06348 0.00122 0.00207 0.01887 0.02082 -1.04266 D4 2.07812 0.00122 0.00207 0.01887 0.02082 2.09893 D5 1.06348 -0.00122 -0.00207 -0.01887 -0.02082 1.04266 D6 -2.07812 -0.00122 -0.00207 -0.01887 -0.02082 -2.09893 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019405 0.000450 NO RMS Force 0.003406 0.000300 NO Maximum Displacement 0.054478 0.001800 NO RMS Displacement 0.016435 0.001200 NO Predicted change in Energy=-1.426830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051550 0.000000 -0.049047 2 6 0 -0.109227 0.000000 1.462824 3 6 0 1.163518 0.000000 2.225986 4 6 0 1.114060 0.000000 3.621930 5 6 0 2.284366 0.000000 4.364123 6 6 0 3.519092 0.000000 3.719457 7 6 0 3.578589 0.000000 2.330671 8 6 0 2.404976 0.000000 1.587526 9 1 0 2.460449 0.000000 0.507004 10 1 0 4.534522 0.000000 1.826089 11 1 0 4.432154 0.000000 4.299073 12 1 0 2.235230 0.000000 5.444086 13 1 0 0.146014 0.000000 4.104288 14 8 0 -1.173289 0.000000 2.042490 15 1 0 -1.069927 0.000000 -0.422936 16 1 0 0.476247 0.879914 -0.417739 17 1 0 0.476247 -0.879914 -0.417739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512971 0.000000 3 C 2.579179 1.484013 0.000000 4 C 3.851586 2.481565 1.396820 0.000000 5 C 4.993253 3.761226 2.414111 1.385810 0.000000 6 C 5.191445 4.272831 2.789119 2.407009 1.392890 7 C 4.340618 3.788554 2.417339 2.782311 2.410382 8 C 2.951760 2.517293 1.396012 2.409411 2.779216 9 H 2.572806 2.741683 2.153353 3.393453 3.861137 10 H 4.954612 4.657935 3.394640 3.863237 3.391875 11 H 6.245778 5.354292 3.870616 3.386483 2.148773 12 H 5.950115 4.620273 3.391863 2.139457 1.081080 13 H 4.158031 2.653767 2.136197 1.081565 2.154080 14 O 2.373357 1.211710 2.344001 2.779675 4.164776 15 H 1.084843 2.116373 3.464832 4.596818 5.845273 16 H 1.090299 2.157208 2.869821 4.183297 5.187461 17 H 1.090299 2.157208 2.869821 4.183297 5.187461 6 7 8 9 10 6 C 0.000000 7 C 1.390059 0.000000 8 C 2.405490 1.389112 0.000000 9 H 3.382392 2.139158 1.081945 0.000000 10 H 2.148474 1.080930 2.142867 2.457999 0.000000 11 H 1.081498 2.145502 3.385549 4.274039 2.475102 12 H 2.150035 3.390865 3.860294 4.942217 4.286799 13 H 3.394959 3.863714 3.381864 4.277507 4.944612 14 O 4.983037 4.760609 3.607073 3.944841 5.711911 15 H 6.182112 5.402874 4.014587 3.650800 6.038870 16 H 5.210523 4.237043 2.918104 2.359334 4.720022 17 H 5.210523 4.237043 2.918104 2.359334 4.720022 11 12 13 14 15 11 H 0.000000 12 H 2.477404 0.000000 13 H 4.290563 2.481910 0.000000 14 O 6.042612 4.815481 2.447769 0.000000 15 H 7.250535 6.733944 4.687672 2.467591 0.000000 16 H 6.218663 6.182982 4.618662 3.089975 1.779025 17 H 6.218663 6.182982 4.618662 3.089975 1.779025 16 17 16 H 0.000000 17 H 1.759829 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779256 -2.085426 0.000000 2 6 0 -0.325556 -1.666096 0.000000 3 6 0 0.000000 -0.218233 0.000000 4 6 0 1.341043 0.172549 0.000000 5 6 0 1.678812 1.516565 0.000000 6 6 0 0.679472 2.486855 0.000000 7 6 0 -0.657921 2.107851 0.000000 8 6 0 -0.995557 0.760396 0.000000 9 1 0 -2.038973 0.474238 0.000000 10 1 0 -1.436817 2.857339 0.000000 11 1 0 0.943532 3.535621 0.000000 12 1 0 2.719711 1.808566 0.000000 13 1 0 2.102635 -0.595410 0.000000 14 8 0 0.558544 -2.494714 0.000000 15 1 0 -1.814940 -3.169682 0.000000 16 1 0 -2.294860 -1.699867 0.879914 17 1 0 -2.294860 -1.699867 -0.879914 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7118799 1.2302186 0.9292878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9882096341 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.30D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 -0.008994 Ang= -1.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.840913125 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001457397 0.000000000 0.001516883 2 6 -0.009123456 0.000000000 -0.001181807 3 6 0.009699488 0.000000000 0.004066894 4 6 0.001400585 0.000000000 -0.001270369 5 6 0.000071549 0.000000000 -0.002923784 6 6 -0.002404243 0.000000000 -0.001722385 7 6 -0.002001661 0.000000000 0.001927840 8 6 -0.001195575 0.000000000 0.002132598 9 1 0.000283444 0.000000000 -0.000494373 10 1 0.001106979 0.000000000 -0.000275639 11 1 0.000929648 0.000000000 0.000580958 12 1 0.000331120 0.000000000 0.001185349 13 1 -0.000819820 0.000000000 0.000006388 14 8 0.003340362 0.000000000 -0.002838309 15 1 -0.000952865 0.000000000 -0.001160718 16 1 0.000395921 0.000900614 0.000225237 17 1 0.000395921 -0.000900614 0.000225237 ------------------------------------------------------------------- Cartesian Forces: Max 0.009699488 RMS 0.002269908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008016923 RMS 0.001257405 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.65D-03 DEPred=-1.43D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7081D-01 Trust test= 1.16D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01303 0.02573 0.02730 0.02802 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06913 0.07396 0.15039 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16431 0.21983 0.22003 0.23174 Eigenvalues --- 0.24089 0.25027 0.26458 0.29693 0.32146 Eigenvalues --- 0.32161 0.32398 0.33225 0.33244 0.33267 Eigenvalues --- 0.33455 0.33859 0.41925 0.50304 0.50993 Eigenvalues --- 0.55929 0.56561 0.56873 0.64192 0.99685 RFO step: Lambda=-2.89149981D-04 EMin= 4.60679410D-03 Quartic linear search produced a step of 0.06636. Iteration 1 RMS(Cart)= 0.00785883 RMS(Int)= 0.00002065 Iteration 2 RMS(Cart)= 0.00003386 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001283 ClnCor: largest displacement from symmetrization is 2.82D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85910 -0.00090 -0.00098 -0.00350 -0.00448 2.85462 R2 2.05006 0.00130 -0.00084 0.00365 0.00282 2.05287 R3 2.06037 0.00083 -0.00073 0.00223 0.00150 2.06187 R4 2.06037 0.00083 -0.00073 0.00223 0.00150 2.06187 R5 2.80438 0.00802 0.00324 0.01875 0.02199 2.82637 R6 2.28980 -0.00428 -0.00076 -0.00473 -0.00548 2.28432 R7 2.63961 -0.00200 0.00044 -0.00295 -0.00250 2.63710 R8 2.63808 -0.00199 0.00038 -0.00289 -0.00251 2.63557 R9 2.61880 -0.00141 0.00050 -0.00190 -0.00141 2.61739 R10 2.04386 0.00073 -0.00051 0.00187 0.00136 2.04522 R11 2.63218 -0.00188 0.00095 -0.00255 -0.00159 2.63059 R12 2.04295 0.00117 -0.00080 0.00320 0.00240 2.04535 R13 2.62683 -0.00214 0.00093 -0.00306 -0.00213 2.62470 R14 2.04373 0.00110 -0.00081 0.00299 0.00219 2.04592 R15 2.62504 -0.00090 0.00064 -0.00082 -0.00018 2.62487 R16 2.04266 0.00111 -0.00083 0.00302 0.00219 2.04485 R17 2.04458 0.00051 -0.00051 0.00120 0.00069 2.04527 A1 1.88453 0.00139 -0.00102 0.00964 0.00864 1.89317 A2 1.93517 -0.00088 -0.00058 -0.00652 -0.00714 1.92803 A3 1.93517 -0.00088 -0.00058 -0.00652 -0.00714 1.92803 A4 1.91546 -0.00013 0.00193 0.00106 0.00301 1.91847 A5 1.91546 -0.00013 0.00193 0.00106 0.00301 1.91847 A6 1.87824 0.00061 -0.00155 0.00124 -0.00039 1.87785 A7 2.07280 0.00075 -0.00134 0.00259 0.00125 2.07405 A8 2.10774 -0.00139 0.00321 -0.00475 -0.00154 2.10621 A9 2.10264 0.00063 -0.00187 0.00216 0.00029 2.10293 A10 2.07552 -0.00175 -0.00093 -0.00765 -0.00859 2.06693 A11 2.12645 0.00151 -0.00019 0.00638 0.00619 2.13264 A12 2.08122 0.00024 0.00112 0.00127 0.00240 2.08362 A13 2.10056 -0.00007 -0.00056 -0.00047 -0.00103 2.09953 A14 2.06848 -0.00032 -0.00149 -0.00309 -0.00458 2.06390 A15 2.11414 0.00039 0.00205 0.00356 0.00561 2.11975 A16 2.09523 0.00000 -0.00017 -0.00019 -0.00036 2.09487 A17 2.09051 0.00041 -0.00010 0.00271 0.00261 2.09312 A18 2.09744 -0.00041 0.00026 -0.00252 -0.00225 2.09519 A19 2.09479 0.00008 0.00037 0.00044 0.00081 2.09560 A20 2.09479 -0.00001 -0.00020 -0.00005 -0.00025 2.09454 A21 2.09360 -0.00006 -0.00017 -0.00039 -0.00056 2.09304 A22 2.09246 0.00002 -0.00016 0.00011 -0.00005 2.09241 A23 2.09928 -0.00028 0.00037 -0.00169 -0.00133 2.09796 A24 2.09144 0.00025 -0.00020 0.00158 0.00138 2.09281 A25 2.10210 -0.00026 -0.00061 -0.00116 -0.00176 2.10034 A26 2.09710 0.00039 -0.00099 0.00160 0.00060 2.09770 A27 2.08398 -0.00012 0.00160 -0.00044 0.00116 2.08514 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04266 0.00019 0.00138 0.00349 0.00484 -1.03782 D4 2.09893 0.00019 0.00138 0.00349 0.00484 2.10377 D5 1.04266 -0.00019 -0.00138 -0.00349 -0.00484 1.03782 D6 -2.09893 -0.00019 -0.00138 -0.00349 -0.00484 -2.10377 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008017 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.024934 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-1.500972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064479 0.000000 -0.050031 2 6 0 -0.113573 0.000000 1.459768 3 6 0 1.172508 0.000000 2.223290 4 6 0 1.117227 0.000000 3.617690 5 6 0 2.284540 0.000000 4.363201 6 6 0 3.520329 0.000000 3.722406 7 6 0 3.584810 0.000000 2.334972 8 6 0 2.413940 0.000000 1.587685 9 1 0 2.472045 0.000000 0.506935 10 1 0 4.544259 0.000000 1.834594 11 1 0 4.432582 0.000000 4.305445 12 1 0 2.234733 0.000000 5.444404 13 1 0 0.144333 0.000000 4.091838 14 8 0 -1.172715 0.000000 2.042382 15 1 0 -1.083121 0.000000 -0.427507 16 1 0 0.467027 0.880428 -0.414492 17 1 0 0.467027 -0.880428 -0.414492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510597 0.000000 3 C 2.588073 1.495650 0.000000 4 C 3.853389 2.484250 1.395496 0.000000 5 C 4.999450 3.765749 2.411604 1.385065 0.000000 6 C 5.204049 4.280745 2.785608 2.405382 1.392046 7 C 4.359535 3.800529 2.414887 2.781067 2.409236 8 C 2.970636 2.530749 1.394686 2.408814 2.778530 9 H 2.596953 2.755597 2.152828 3.392982 3.860821 10 H 4.979184 4.672889 3.394081 3.863156 3.391192 11 H 6.260489 5.363339 3.868262 3.385939 2.148819 12 H 5.956106 4.625134 3.391740 2.141426 1.082350 13 H 4.147129 2.644675 2.132748 1.082284 2.157342 14 O 2.367780 1.208810 2.352190 2.779466 4.163990 15 H 1.086334 2.121752 3.480601 4.604906 5.855939 16 H 1.091092 2.150604 2.868928 4.178086 5.186989 17 H 1.091092 2.150604 2.868928 4.178086 5.186989 6 7 8 9 10 6 C 0.000000 7 C 1.388931 0.000000 8 C 2.404397 1.389019 0.000000 9 H 3.382033 2.140085 1.082311 0.000000 10 H 2.147618 1.082090 2.144579 2.461046 0.000000 11 H 1.082654 2.145106 3.385429 4.274621 2.473373 12 H 2.148962 3.389879 3.860881 4.943169 4.285398 13 H 3.396149 3.863090 3.379630 4.274315 4.945149 14 O 4.984691 4.766514 3.615363 3.954981 5.720749 15 H 6.197865 5.424101 4.036142 3.675920 6.065023 16 H 5.216486 4.249150 2.928197 2.375769 4.738920 17 H 5.216486 4.249150 2.928197 2.375769 4.738920 11 12 13 14 15 11 H 0.000000 12 H 2.475433 0.000000 13 H 4.293566 2.489821 0.000000 14 O 6.044899 4.815024 2.436162 0.000000 15 H 7.267999 6.744442 4.683068 2.471514 0.000000 16 H 6.227245 6.182766 4.602857 3.082229 1.782773 17 H 6.227245 6.182766 4.602857 3.082229 1.782773 16 17 16 H 0.000000 17 H 1.760855 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728047 -2.138041 0.000000 2 6 0 -0.288927 -1.678870 0.000000 3 6 0 0.000000 -0.211392 0.000000 4 6 0 1.332450 0.203318 0.000000 5 6 0 1.644166 1.552851 0.000000 6 6 0 0.626641 2.502817 0.000000 7 6 0 -0.702325 2.099109 0.000000 8 6 0 -1.014523 0.745630 0.000000 9 1 0 -2.052366 0.438581 0.000000 10 1 0 -1.495024 2.835687 0.000000 11 1 0 0.870645 3.557617 0.000000 12 1 0 2.679658 1.867871 0.000000 13 1 0 2.104934 -0.554711 0.000000 14 8 0 0.614638 -2.481859 0.000000 15 1 0 -1.742734 -3.224276 0.000000 16 1 0 -2.249410 -1.759213 0.880428 17 1 0 -2.249410 -1.759213 -0.880428 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7206228 1.2253217 0.9270408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7828804357 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.33D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 -0.011280 Ang= -1.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.841064878 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000270130 0.000000000 0.000600951 2 6 -0.002798483 0.000000000 -0.000312721 3 6 0.003597947 0.000000000 0.001225609 4 6 0.000421911 0.000000000 -0.001172206 5 6 0.000058885 0.000000000 -0.001022217 6 6 -0.001038183 0.000000000 -0.000696529 7 6 -0.000917662 0.000000000 0.000954813 8 6 -0.001236570 0.000000000 0.001006904 9 1 0.000213937 0.000000000 -0.000398154 10 1 0.000317459 0.000000000 -0.000084646 11 1 0.000235466 0.000000000 0.000165419 12 1 0.000133514 0.000000000 0.000310871 13 1 -0.000148323 0.000000000 0.000318007 14 8 0.000698000 0.000000000 -0.000120836 15 1 0.000051192 0.000000000 -0.000359041 16 1 0.000070389 0.000459453 -0.000208112 17 1 0.000070389 -0.000459453 -0.000208112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597947 RMS 0.000805078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743625 RMS 0.000405481 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.52D-04 DEPred=-1.50D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 8.4853D-01 9.8161D-02 Trust test= 1.01D+00 RLast= 3.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01304 0.02573 0.02730 0.02802 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.07093 0.07360 0.15135 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16077 0.16247 0.20752 0.22003 0.22051 Eigenvalues --- 0.23929 0.25433 0.26746 0.30269 0.32161 Eigenvalues --- 0.32182 0.32375 0.33226 0.33244 0.33261 Eigenvalues --- 0.33446 0.33714 0.38632 0.50318 0.51212 Eigenvalues --- 0.56000 0.56546 0.56875 0.59857 0.98852 RFO step: Lambda=-3.07989408D-04 EMin= 4.60679410D-03 Quartic linear search produced a step of 1.78995. Iteration 1 RMS(Cart)= 0.01439523 RMS(Int)= 0.00027643 Iteration 2 RMS(Cart)= 0.00028362 RMS(Int)= 0.00016051 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016051 ClnCor: largest displacement from symmetrization is 1.66D-06 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85462 0.00014 -0.00803 0.00096 -0.00707 2.84754 R2 2.05287 0.00009 0.00504 -0.00314 0.00190 2.05478 R3 2.06187 0.00046 0.00268 0.00122 0.00390 2.06577 R4 2.06187 0.00046 0.00268 0.00122 0.00390 2.06577 R5 2.82637 0.00174 0.03936 0.00168 0.04104 2.86741 R6 2.28432 -0.00066 -0.00981 0.00323 -0.00658 2.27774 R7 2.63710 -0.00107 -0.00448 -0.00042 -0.00490 2.63221 R8 2.63557 -0.00154 -0.00448 -0.00290 -0.00738 2.62820 R9 2.61739 -0.00068 -0.00252 0.00048 -0.00204 2.61535 R10 2.04522 0.00026 0.00243 -0.00022 0.00221 2.04743 R11 2.63059 -0.00101 -0.00285 0.00014 -0.00272 2.62787 R12 2.04535 0.00030 0.00430 -0.00083 0.00346 2.04881 R13 2.62470 -0.00105 -0.00381 0.00025 -0.00357 2.62113 R14 2.04592 0.00029 0.00391 -0.00080 0.00312 2.04904 R15 2.62487 -0.00053 -0.00032 0.00054 0.00023 2.62509 R16 2.04485 0.00033 0.00392 -0.00054 0.00338 2.04823 R17 2.04527 0.00041 0.00124 0.00147 0.00271 2.04798 A1 1.89317 0.00042 0.01547 0.01830 0.03383 1.92700 A2 1.92803 0.00000 -0.01277 -0.00993 -0.02311 1.90492 A3 1.92803 0.00000 -0.01277 -0.00993 -0.02311 1.90492 A4 1.91847 -0.00026 0.00538 0.00976 0.01521 1.93368 A5 1.91847 -0.00026 0.00538 0.00976 0.01521 1.93368 A6 1.87785 0.00008 -0.00070 -0.01807 -0.01973 1.85812 A7 2.07405 -0.00079 0.00223 -0.01231 -0.01008 2.06397 A8 2.10621 0.00068 -0.00275 0.01439 0.01165 2.11785 A9 2.10293 0.00011 0.00052 -0.00209 -0.00157 2.10136 A10 2.06693 -0.00031 -0.01537 -0.00410 -0.01947 2.04746 A11 2.13264 -0.00004 0.01108 -0.00114 0.00994 2.14257 A12 2.08362 0.00035 0.00429 0.00524 0.00954 2.09315 A13 2.09953 -0.00011 -0.00184 -0.00221 -0.00405 2.09548 A14 2.06390 0.00029 -0.00820 -0.00273 -0.01093 2.05297 A15 2.11975 -0.00019 0.01004 0.00494 0.01498 2.13473 A16 2.09487 -0.00009 -0.00065 -0.00126 -0.00191 2.09296 A17 2.09312 0.00022 0.00468 0.00495 0.00963 2.10275 A18 2.09519 -0.00013 -0.00403 -0.00369 -0.00772 2.08747 A19 2.09560 0.00000 0.00145 0.00121 0.00265 2.09825 A20 2.09454 0.00001 -0.00045 -0.00028 -0.00072 2.09382 A21 2.09304 -0.00001 -0.00100 -0.00093 -0.00193 2.09111 A22 2.09241 0.00008 -0.00009 0.00088 0.00078 2.09319 A23 2.09796 -0.00009 -0.00237 -0.00169 -0.00406 2.09389 A24 2.09281 0.00001 0.00247 0.00082 0.00329 2.09610 A25 2.10034 -0.00024 -0.00316 -0.00386 -0.00701 2.09333 A26 2.09770 0.00030 0.00108 0.00173 0.00281 2.10052 A27 2.08514 -0.00007 0.00207 0.00212 0.00419 2.08934 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03782 -0.00005 0.00866 0.01749 0.02572 -1.01211 D4 2.10377 -0.00005 0.00866 0.01749 0.02572 2.12949 D5 1.03782 0.00005 -0.00866 -0.01749 -0.02572 1.01211 D6 -2.10377 0.00005 -0.00866 -0.01749 -0.02572 -2.12949 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.052927 0.001800 NO RMS Displacement 0.014508 0.001200 NO Predicted change in Energy=-4.123259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083907 0.000000 -0.045561 2 6 0 -0.129679 0.000000 1.460599 3 6 0 1.184432 0.000000 2.219227 4 6 0 1.119137 0.000000 3.610600 5 6 0 2.283132 0.000000 4.359283 6 6 0 3.518482 0.000000 3.720772 7 6 0 3.588366 0.000000 2.335490 8 6 0 2.420950 0.000000 1.582597 9 1 0 2.479724 0.000000 0.500448 10 1 0 4.553391 0.000000 1.842015 11 1 0 4.430936 0.000000 4.306556 12 1 0 2.240184 0.000000 5.442614 13 1 0 0.136714 0.000000 4.067456 14 8 0 -1.177669 0.000000 2.056023 15 1 0 -1.091007 0.000000 -0.455515 16 1 0 0.474142 0.875682 -0.387259 17 1 0 0.474142 -0.875682 -0.387259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506855 0.000000 3 C 2.595756 1.517368 0.000000 4 C 3.849003 2.486372 1.392904 0.000000 5 C 5.000552 3.771475 2.405614 1.383984 0.000000 6 C 5.211763 4.291557 2.775325 2.401874 1.390607 7 C 4.376642 3.819593 2.406744 2.779028 2.408188 8 C 2.987508 2.553545 1.390782 2.409879 2.780104 9 H 2.621132 2.780446 2.152205 3.394738 3.863840 10 H 5.006743 4.698577 3.390011 3.862900 3.389796 11 H 6.270943 5.375749 3.859628 3.384135 2.148451 12 H 5.959989 4.633864 3.391878 2.147795 1.084183 13 H 4.118929 2.620433 2.124538 1.083454 2.166166 14 O 2.369171 1.205326 2.367732 2.773450 4.157180 15 H 1.087342 2.143745 3.511676 4.627961 5.879378 16 H 1.093158 2.132135 2.839912 4.143152 5.154505 17 H 1.093158 2.132135 2.839912 4.143152 5.154505 6 7 8 9 10 6 C 0.000000 7 C 1.387043 0.000000 8 C 2.403408 1.389139 0.000000 9 H 3.383712 2.143937 1.083744 0.000000 10 H 2.144939 1.083878 2.148163 2.469797 0.000000 11 H 1.084304 2.143601 3.385262 4.277112 2.467582 12 H 2.144478 3.387006 3.864248 4.947968 4.279631 13 H 3.399493 3.861814 3.375242 4.267698 4.945668 14 O 4.982492 4.774221 3.629627 3.974461 5.735054 15 H 6.220029 5.448508 4.060510 3.696483 6.094085 16 H 5.187556 4.228306 2.904688 2.361610 4.730407 17 H 5.187556 4.228306 2.904688 2.361610 4.730407 11 12 13 14 15 11 H 0.000000 12 H 2.467797 0.000000 13 H 4.300873 2.513096 0.000000 14 O 6.043289 4.811519 2.402803 0.000000 15 H 7.291719 6.773829 4.686636 2.513033 0.000000 16 H 6.201204 6.154116 4.552489 3.076512 1.794761 17 H 6.201204 6.154116 4.552489 3.076512 1.794761 16 17 16 H 0.000000 17 H 1.751364 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623950 -2.225240 0.000000 2 6 0 -0.210521 -1.702906 0.000000 3 6 0 0.000000 -0.200213 0.000000 4 6 0 1.314337 0.260981 0.000000 5 6 0 1.571928 1.620782 0.000000 6 6 0 0.516784 2.526573 0.000000 7 6 0 -0.793626 2.071916 0.000000 8 6 0 -1.053839 0.707366 0.000000 9 1 0 -2.079069 0.356077 0.000000 10 1 0 -1.612953 2.781491 0.000000 11 1 0 0.717684 3.592103 0.000000 12 1 0 2.592320 1.987186 0.000000 13 1 0 2.106240 -0.478453 0.000000 14 8 0 0.734425 -2.451163 0.000000 15 1 0 -1.626359 -3.312579 0.000000 16 1 0 -2.149969 -1.836035 0.875682 17 1 0 -2.149969 -1.836035 -0.875682 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7207998 1.2225959 0.9254337 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6184269853 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.40D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.000000 0.000000 -0.022447 Ang= -2.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.840620482 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006048454 0.000000000 0.000100285 2 6 0.006667976 0.000000000 0.002010682 3 6 -0.009112943 0.000000000 -0.003250710 4 6 -0.000232943 0.000000000 -0.000640421 5 6 0.000256129 0.000000000 0.002054207 6 6 0.001272632 0.000000000 0.000668935 7 6 0.001017994 0.000000000 -0.001075509 8 6 0.000194301 0.000000000 -0.000819735 9 1 0.000495513 0.000000000 0.000701934 10 1 -0.000933433 0.000000000 0.000082181 11 1 -0.000788863 0.000000000 -0.000398250 12 1 -0.000742193 0.000000000 -0.001001050 13 1 0.001176416 0.000000000 0.001240455 14 8 -0.002108014 0.000000000 0.001632352 15 1 0.000941695 0.000000000 0.001223614 16 1 -0.002076360 0.000276425 -0.001264484 17 1 -0.002076360 -0.000276425 -0.001264484 ------------------------------------------------------------------- Cartesian Forces: Max 0.009112943 RMS 0.002061645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007607527 RMS 0.001265182 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 4.44D-04 DEPred=-4.12D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 9.54D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90400. Iteration 1 RMS(Cart)= 0.01320500 RMS(Int)= 0.00018812 Iteration 2 RMS(Cart)= 0.00022747 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001241 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84754 0.00126 0.00639 0.00000 0.00639 2.85394 R2 2.05478 -0.00133 -0.00172 0.00000 -0.00172 2.05306 R3 2.06577 -0.00045 -0.00353 0.00000 -0.00353 2.06224 R4 2.06577 -0.00045 -0.00353 0.00000 -0.00353 2.06224 R5 2.86741 -0.00761 -0.03710 0.00000 -0.03710 2.83031 R6 2.27774 0.00265 0.00595 0.00000 0.00595 2.28369 R7 2.63221 0.00121 0.00443 0.00000 0.00443 2.63663 R8 2.62820 0.00095 0.00667 0.00000 0.00667 2.63487 R9 2.61535 0.00035 0.00185 0.00000 0.00185 2.61720 R10 2.04743 -0.00055 -0.00200 0.00000 -0.00200 2.04543 R11 2.62787 0.00059 0.00246 0.00000 0.00246 2.63033 R12 2.04881 -0.00097 -0.00313 0.00000 -0.00313 2.04568 R13 2.62113 0.00064 0.00323 0.00000 0.00323 2.62436 R14 2.04904 -0.00088 -0.00282 0.00000 -0.00282 2.04622 R15 2.62509 -0.00009 -0.00021 0.00000 -0.00021 2.62489 R16 2.04823 -0.00086 -0.00306 0.00000 -0.00306 2.04518 R17 2.04798 -0.00067 -0.00245 0.00000 -0.00245 2.04553 A1 1.92700 -0.00271 -0.03058 0.00000 -0.03059 1.89641 A2 1.90492 0.00245 0.02090 0.00000 0.02093 1.92585 A3 1.90492 0.00245 0.02090 0.00000 0.02093 1.92585 A4 1.93368 -0.00104 -0.01375 0.00000 -0.01376 1.91992 A5 1.93368 -0.00104 -0.01375 0.00000 -0.01376 1.91992 A6 1.85812 0.00012 0.01784 0.00000 0.01791 1.87603 A7 2.06397 -0.00027 0.00911 0.00000 0.00911 2.07308 A8 2.11785 0.00058 -0.01053 0.00000 -0.01053 2.10733 A9 2.10136 -0.00031 0.00142 0.00000 0.00142 2.10278 A10 2.04746 0.00266 0.01760 0.00000 0.01760 2.06506 A11 2.14257 -0.00165 -0.00898 0.00000 -0.00898 2.13359 A12 2.09315 -0.00101 -0.00862 0.00000 -0.00862 2.08453 A13 2.09548 0.00044 0.00366 0.00000 0.00366 2.09914 A14 2.05297 0.00145 0.00988 0.00000 0.00988 2.06285 A15 2.13473 -0.00189 -0.01354 0.00000 -0.01354 2.12119 A16 2.09296 0.00007 0.00173 0.00000 0.00173 2.09469 A17 2.10275 -0.00082 -0.00871 0.00000 -0.00871 2.09405 A18 2.08747 0.00075 0.00698 0.00000 0.00698 2.09445 A19 2.09825 -0.00025 -0.00239 0.00000 -0.00239 2.09586 A20 2.09382 0.00005 0.00065 0.00000 0.00065 2.09447 A21 2.09111 0.00020 0.00174 0.00000 0.00174 2.09286 A22 2.09319 0.00009 -0.00070 0.00000 -0.00070 2.09249 A23 2.09389 0.00033 0.00367 0.00000 0.00367 2.09757 A24 2.09610 -0.00042 -0.00297 0.00000 -0.00297 2.09313 A25 2.09333 0.00066 0.00633 0.00000 0.00633 2.09967 A26 2.10052 0.00021 -0.00254 0.00000 -0.00254 2.09797 A27 2.08934 -0.00087 -0.00379 0.00000 -0.00379 2.08555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.01211 -0.00143 -0.02325 0.00000 -0.02322 -1.03532 D4 2.12949 -0.00143 -0.02325 0.00000 -0.02322 2.10627 D5 1.01211 0.00143 0.02325 0.00000 0.02322 1.03532 D6 -2.12949 0.00143 0.02325 0.00000 0.02322 -2.10627 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007608 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.047825 0.001800 NO RMS Displacement 0.013124 0.001200 NO Predicted change in Energy=-5.291191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066350 0.000000 -0.049609 2 6 0 -0.115119 0.000000 1.459842 3 6 0 1.173653 0.000000 2.222914 4 6 0 1.117415 0.000000 3.617027 5 6 0 2.284413 0.000000 4.362837 6 6 0 3.520157 0.000000 3.722255 7 6 0 3.585153 0.000000 2.335027 8 6 0 2.414611 0.000000 1.587205 9 1 0 2.472776 0.000000 0.506321 10 1 0 4.545137 0.000000 1.835306 11 1 0 4.432433 0.000000 4.305554 12 1 0 2.235268 0.000000 5.444247 13 1 0 0.143595 0.000000 4.089527 14 8 0 -1.173194 0.000000 2.043699 15 1 0 -1.083933 0.000000 -0.430207 16 1 0 0.467727 0.880001 -0.411928 17 1 0 0.467727 -0.880001 -0.411928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510238 0.000000 3 C 2.588815 1.497735 0.000000 4 C 3.852987 2.484469 1.395247 0.000000 5 C 4.999576 3.766315 2.411029 1.384961 0.000000 6 C 5.204805 4.281793 2.784620 2.405046 1.391908 7 C 4.361188 3.802363 2.414105 2.780873 2.409136 8 C 2.972259 2.532934 1.394311 2.408919 2.778684 9 H 2.599273 2.757971 2.152769 3.393154 3.861113 10 H 4.981838 4.675357 3.393692 3.863135 3.391060 11 H 6.261508 5.364541 3.867433 3.385766 2.148783 12 H 5.956500 4.625992 3.391757 2.142039 1.082526 13 H 4.144457 2.642381 2.131963 1.082397 2.158194 14 O 2.367919 1.208475 2.353680 2.778894 4.163346 15 H 1.086430 2.123885 3.483639 4.607172 5.858244 16 H 1.091290 2.148868 2.866203 4.174802 5.183930 17 H 1.091290 2.148868 2.866203 4.174802 5.183930 6 7 8 9 10 6 C 0.000000 7 C 1.388750 0.000000 8 C 2.404303 1.389031 0.000000 9 H 3.382195 2.140455 1.082448 0.000000 10 H 2.147362 1.082262 2.144923 2.461886 0.000000 11 H 1.082813 2.144962 3.385414 4.274860 2.472818 12 H 2.148533 3.389607 3.861209 4.943635 4.284851 13 H 3.396478 3.862978 3.379220 4.273693 4.945209 14 O 4.984487 4.767258 3.616730 3.956846 5.722128 15 H 6.200048 5.426498 4.038535 3.677943 6.067864 16 H 5.213751 4.247176 2.925968 2.374406 4.738115 17 H 5.213751 4.247176 2.925968 2.374406 4.738115 11 12 13 14 15 11 H 0.000000 12 H 2.474702 0.000000 13 H 4.294275 2.492060 0.000000 14 O 6.044754 4.814701 2.432971 0.000000 15 H 7.270332 6.747318 4.683463 2.475516 0.000000 16 H 6.224783 6.180080 4.598104 3.081741 1.783924 17 H 6.224783 6.180080 4.598104 3.081741 1.783924 16 17 16 H 0.000000 17 H 1.760001 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718770 -2.146221 0.000000 2 6 0 -0.281885 -1.681270 0.000000 3 6 0 0.000000 -0.210300 0.000000 4 6 0 1.330881 0.208590 0.000000 5 6 0 1.637735 1.559130 0.000000 6 6 0 0.616741 2.505163 0.000000 7 6 0 -0.710626 2.096844 0.000000 8 6 0 -1.018174 0.742289 0.000000 9 1 0 -2.054962 0.431218 0.000000 10 1 0 -1.505747 2.831060 0.000000 11 1 0 0.856879 3.561012 0.000000 12 1 0 2.671965 1.878867 0.000000 13 1 0 2.105070 -0.547858 0.000000 14 8 0 0.625603 -2.479315 0.000000 15 1 0 -1.732530 -3.232565 0.000000 16 1 0 -2.240458 -1.766279 0.880001 17 1 0 -2.240458 -1.766279 -0.880001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7206218 1.2250547 0.9268827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7657991160 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.33D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002035 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.000000 0.000000 0.020412 Ang= 2.34 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -384.841067196 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000818524 0.000000000 0.000545249 2 6 -0.001856865 0.000000000 -0.000046686 3 6 0.002346175 0.000000000 0.000758585 4 6 0.000350851 0.000000000 -0.001137667 5 6 0.000072955 0.000000000 -0.000726375 6 6 -0.000820860 0.000000000 -0.000561607 7 6 -0.000724107 0.000000000 0.000775694 8 6 -0.001103741 0.000000000 0.000833092 9 1 0.000235052 0.000000000 -0.000294863 10 1 0.000197159 0.000000000 -0.000068971 11 1 0.000137377 0.000000000 0.000110278 12 1 0.000053174 0.000000000 0.000184557 13 1 -0.000020399 0.000000000 0.000403441 14 8 0.000445563 0.000000000 0.000034977 15 1 0.000140300 0.000000000 -0.000205026 16 1 -0.000135579 0.000434233 -0.000302340 17 1 -0.000135579 -0.000434233 -0.000302340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346175 RMS 0.000589954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308111 RMS 0.000317217 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01303 0.02573 0.02730 0.02802 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06577 0.07341 0.14983 Eigenvalues --- 0.15362 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16052 0.16153 0.21102 0.21993 0.22084 Eigenvalues --- 0.23996 0.25389 0.27467 0.30226 0.31820 Eigenvalues --- 0.32161 0.32524 0.33222 0.33244 0.33267 Eigenvalues --- 0.33534 0.34024 0.39671 0.50284 0.51285 Eigenvalues --- 0.55094 0.56102 0.56875 0.56992 0.99481 RFO step: Lambda=-3.66276688D-05 EMin= 4.60679410D-03 Quartic linear search produced a step of -0.54226. Iteration 1 RMS(Cart)= 0.00210732 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 ClnCor: largest displacement from symmetrization is 2.29D-07 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85394 0.00024 0.00037 0.00075 0.00112 2.85505 R2 2.05306 -0.00005 -0.00010 0.00016 0.00006 2.05312 R3 2.06224 0.00037 -0.00020 0.00139 0.00118 2.06342 R4 2.06224 0.00037 -0.00020 0.00139 0.00118 2.06342 R5 2.83031 0.00079 -0.00214 0.00287 0.00073 2.83104 R6 2.28369 -0.00036 0.00034 -0.00073 -0.00038 2.28330 R7 2.63663 -0.00086 0.00026 -0.00192 -0.00167 2.63497 R8 2.63487 -0.00131 0.00038 -0.00277 -0.00238 2.63248 R9 2.61720 -0.00058 0.00011 -0.00125 -0.00114 2.61605 R10 2.04543 0.00019 -0.00012 0.00074 0.00063 2.04606 R11 2.63033 -0.00086 0.00014 -0.00183 -0.00168 2.62864 R12 2.04568 0.00018 -0.00018 0.00082 0.00064 2.04632 R13 2.62436 -0.00089 0.00019 -0.00192 -0.00173 2.62262 R14 2.04622 0.00018 -0.00016 0.00081 0.00065 2.04687 R15 2.62489 -0.00047 -0.00001 -0.00100 -0.00101 2.62388 R16 2.04518 0.00021 -0.00018 0.00093 0.00075 2.04593 R17 2.04553 0.00031 -0.00014 0.00113 0.00099 2.04652 A1 1.89641 0.00011 -0.00176 -0.00169 -0.00345 1.89296 A2 1.92585 0.00023 0.00118 0.00281 0.00398 1.92983 A3 1.92585 0.00023 0.00118 0.00281 0.00398 1.92983 A4 1.91992 -0.00032 -0.00079 -0.00463 -0.00542 1.91450 A5 1.91992 -0.00032 -0.00079 -0.00463 -0.00542 1.91450 A6 1.87603 0.00007 0.00099 0.00532 0.00627 1.88230 A7 2.07308 -0.00072 0.00052 -0.00274 -0.00222 2.07087 A8 2.10733 0.00066 -0.00061 0.00214 0.00154 2.10886 A9 2.10278 0.00006 0.00008 0.00060 0.00068 2.10346 A10 2.06506 -0.00005 0.00101 -0.00033 0.00068 2.06574 A11 2.13359 -0.00017 -0.00052 -0.00046 -0.00098 2.13261 A12 2.08453 0.00022 -0.00050 0.00080 0.00030 2.08483 A13 2.09914 -0.00005 0.00021 -0.00019 0.00002 2.09916 A14 2.06285 0.00040 0.00057 0.00277 0.00333 2.06619 A15 2.12119 -0.00035 -0.00078 -0.00258 -0.00335 2.11783 A16 2.09469 -0.00008 0.00010 -0.00023 -0.00013 2.09455 A17 2.09405 0.00012 -0.00050 0.00059 0.00009 2.09414 A18 2.09445 -0.00005 0.00040 -0.00036 0.00005 2.09450 A19 2.09586 -0.00002 -0.00014 -0.00004 -0.00018 2.09567 A20 2.09447 0.00002 0.00004 0.00006 0.00009 2.09457 A21 2.09286 0.00000 0.00010 -0.00001 0.00009 2.09295 A22 2.09249 0.00008 -0.00004 0.00039 0.00035 2.09284 A23 2.09757 -0.00005 0.00021 -0.00028 -0.00006 2.09750 A24 2.09313 -0.00003 -0.00017 -0.00012 -0.00029 2.09284 A25 2.09967 -0.00015 0.00036 -0.00072 -0.00036 2.09931 A26 2.09797 0.00029 -0.00015 0.00180 0.00165 2.09963 A27 2.08555 -0.00013 -0.00022 -0.00108 -0.00129 2.08425 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03532 -0.00019 -0.00136 -0.00504 -0.00641 -1.04174 D4 2.10627 -0.00019 -0.00136 -0.00504 -0.00641 2.09986 D5 1.03532 0.00019 0.00136 0.00504 0.00641 1.04174 D6 -2.10627 0.00019 0.00136 0.00504 0.00641 -2.09986 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.007601 0.001800 NO RMS Displacement 0.002105 0.001200 NO Predicted change in Energy=-8.087081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062590 0.000000 -0.049542 2 6 0 -0.115251 0.000000 1.460370 3 6 0 1.173590 0.000000 2.224087 4 6 0 1.117849 0.000000 3.617337 5 6 0 2.284569 0.000000 4.362459 6 6 0 3.519237 0.000000 3.721738 7 6 0 3.583319 0.000000 2.335386 8 6 0 2.413024 0.000000 1.588172 9 1 0 2.472321 0.000000 0.506826 10 1 0 4.543375 0.000000 1.834941 11 1 0 4.432115 0.000000 4.304728 12 1 0 2.235842 0.000000 5.444227 13 1 0 0.145470 0.000000 4.093549 14 8 0 -1.173747 0.000000 2.043041 15 1 0 -1.080540 0.000000 -0.429250 16 1 0 0.466444 0.882527 -0.414990 17 1 0 0.466444 -0.882527 -0.414990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510830 0.000000 3 C 2.587959 1.498124 0.000000 4 C 3.852199 2.484561 1.394364 0.000000 5 C 4.997490 3.765801 2.409752 1.384356 0.000000 6 C 5.201157 4.280570 2.782987 2.403656 1.391017 7 C 4.356666 3.800667 2.412299 2.778838 2.407442 8 C 2.968295 2.531503 1.393049 2.407278 2.777259 9 H 2.595249 2.757675 2.153065 3.392619 3.860201 10 H 4.976564 4.673660 3.392180 3.861497 3.389771 11 H 6.257958 5.363666 3.866142 3.384799 2.148322 12 H 5.955190 4.625879 3.390823 2.141830 1.082865 13 H 4.148312 2.646056 2.133522 1.082728 2.155935 14 O 2.369299 1.208272 2.354309 2.780256 4.164090 15 H 1.086462 2.121897 3.481566 4.605191 5.855291 16 H 1.091917 2.152718 2.871174 4.178856 5.187335 17 H 1.091917 2.152718 2.871174 4.178856 5.187335 6 7 8 9 10 6 C 0.000000 7 C 1.387832 0.000000 8 C 2.403291 1.388495 0.000000 9 H 3.381078 2.139614 1.082970 0.000000 10 H 2.146826 1.082659 2.144595 2.460315 0.000000 11 H 1.083155 2.144473 3.384731 4.273740 2.472292 12 H 2.148039 3.388302 3.860124 4.943060 4.283883 13 H 3.394193 3.861340 3.379159 4.275373 4.943974 14 O 4.984187 4.766041 3.615499 3.956484 5.720908 15 H 6.195857 5.421697 4.034226 3.674106 6.062588 16 H 5.216408 4.249509 2.929280 2.377423 4.739452 17 H 5.216408 4.249509 2.929280 2.377423 4.739452 11 12 13 14 15 11 H 0.000000 12 H 2.474282 0.000000 13 H 4.291843 2.488771 0.000000 14 O 6.044909 4.815949 2.438220 0.000000 15 H 7.266355 6.745081 4.686023 2.474048 0.000000 16 H 6.227450 6.183854 4.605302 3.083991 1.781072 17 H 6.227450 6.183854 4.605302 3.083991 1.781072 16 17 16 H 0.000000 17 H 1.765054 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730143 -2.134549 0.000000 2 6 0 -0.289361 -1.679849 0.000000 3 6 0 0.000000 -0.209936 0.000000 4 6 0 1.331849 0.202894 0.000000 5 6 0 1.644473 1.551489 0.000000 6 6 0 0.628150 2.501234 0.000000 7 6 0 -0.699984 2.098572 0.000000 8 6 0 -1.013385 0.745908 0.000000 9 1 0 -2.052432 0.440611 0.000000 10 1 0 -1.492362 2.836331 0.000000 11 1 0 0.872741 3.556412 0.000000 12 1 0 2.680388 1.866889 0.000000 13 1 0 2.105503 -0.554576 0.000000 14 8 0 0.613402 -2.482931 0.000000 15 1 0 -1.748031 -3.220864 0.000000 16 1 0 -2.251309 -1.757964 0.882527 17 1 0 -2.251309 -1.757964 -0.882527 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7212283 1.2258589 0.9274112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8543064261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.31D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002419 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.841084010 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000380715 0.000000000 -0.000032352 2 6 -0.000866510 0.000000000 -0.000182542 3 6 0.001006371 0.000000000 0.000346419 4 6 -0.000252941 0.000000000 -0.000159449 5 6 -0.000051602 0.000000000 0.000112901 6 6 0.000077890 0.000000000 -0.000006867 7 6 0.000138193 0.000000000 0.000125271 8 6 -0.000379007 0.000000000 -0.000130273 9 1 0.000039599 0.000000000 0.000060051 10 1 -0.000015672 0.000000000 0.000050548 11 1 -0.000034959 0.000000000 -0.000008415 12 1 0.000039963 0.000000000 -0.000031187 13 1 0.000009765 0.000000000 -0.000035800 14 8 0.000389463 0.000000000 -0.000127168 15 1 -0.000069094 0.000000000 -0.000221951 16 1 0.000174629 -0.000210862 0.000120407 17 1 0.000174629 0.000210862 0.000120407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006371 RMS 0.000233611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686193 RMS 0.000128068 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 DE= -1.68D-05 DEPred=-8.09D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 4.2426D-01 5.7451D-02 Trust test= 2.08D+00 RLast= 1.92D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00461 0.01303 0.02573 0.02730 0.02802 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.05908 0.07366 0.14604 Eigenvalues --- 0.15106 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16072 0.16224 0.20526 0.21991 0.22031 Eigenvalues --- 0.24011 0.25524 0.26510 0.30225 0.32161 Eigenvalues --- 0.32405 0.33037 0.33223 0.33244 0.33257 Eigenvalues --- 0.33544 0.34372 0.38422 0.50276 0.51525 Eigenvalues --- 0.55251 0.56085 0.56882 0.59154 0.98416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.13194386D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78704 0.21296 Iteration 1 RMS(Cart)= 0.00147385 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85505 -0.00004 -0.00024 -0.00020 -0.00043 2.85462 R2 2.05312 0.00015 -0.00001 0.00028 0.00027 2.05339 R3 2.06342 -0.00014 -0.00025 -0.00002 -0.00028 2.06315 R4 2.06342 -0.00014 -0.00025 -0.00002 -0.00028 2.06315 R5 2.83104 0.00069 -0.00016 0.00339 0.00323 2.83428 R6 2.28330 -0.00039 0.00008 -0.00074 -0.00066 2.28264 R7 2.63497 -0.00011 0.00036 -0.00064 -0.00028 2.63468 R8 2.63248 -0.00021 0.00051 -0.00112 -0.00061 2.63187 R9 2.61605 0.00011 0.00024 -0.00010 0.00014 2.61619 R10 2.04606 -0.00003 -0.00013 0.00005 -0.00009 2.04597 R11 2.62864 0.00006 0.00036 -0.00028 0.00008 2.62872 R12 2.04632 -0.00004 -0.00014 0.00004 -0.00010 2.04622 R13 2.62262 -0.00004 0.00037 -0.00051 -0.00014 2.62249 R14 2.04687 -0.00003 -0.00014 0.00005 -0.00009 2.04678 R15 2.62388 0.00017 0.00022 0.00013 0.00034 2.62422 R16 2.04593 -0.00003 -0.00016 0.00010 -0.00006 2.04587 R17 2.04652 -0.00005 -0.00021 0.00003 -0.00018 2.04634 A1 1.89296 0.00038 0.00073 0.00317 0.00390 1.89686 A2 1.92983 -0.00019 -0.00085 -0.00119 -0.00204 1.92779 A3 1.92983 -0.00019 -0.00085 -0.00119 -0.00204 1.92779 A4 1.91450 0.00005 0.00115 0.00035 0.00150 1.91600 A5 1.91450 0.00005 0.00115 0.00035 0.00150 1.91600 A6 1.88230 -0.00009 -0.00134 -0.00150 -0.00284 1.87947 A7 2.07087 -0.00015 0.00047 -0.00162 -0.00115 2.06972 A8 2.10886 0.00018 -0.00033 0.00183 0.00150 2.11037 A9 2.10346 -0.00003 -0.00014 -0.00021 -0.00035 2.10310 A10 2.06574 -0.00018 -0.00014 -0.00122 -0.00137 2.06438 A11 2.13261 0.00004 0.00021 0.00035 0.00056 2.13317 A12 2.08483 0.00014 -0.00006 0.00087 0.00081 2.08564 A13 2.09916 -0.00004 0.00000 -0.00032 -0.00032 2.09884 A14 2.06619 0.00001 -0.00071 0.00040 -0.00031 2.06588 A15 2.11783 0.00004 0.00071 -0.00008 0.00063 2.11847 A16 2.09455 -0.00003 0.00003 -0.00020 -0.00017 2.09439 A17 2.09414 0.00008 -0.00002 0.00074 0.00072 2.09486 A18 2.09450 -0.00005 -0.00001 -0.00054 -0.00055 2.09394 A19 2.09567 -0.00001 0.00004 0.00010 0.00014 2.09581 A20 2.09457 0.00002 -0.00002 0.00003 0.00001 2.09458 A21 2.09295 -0.00001 -0.00002 -0.00014 -0.00016 2.09279 A22 2.09284 0.00000 -0.00008 0.00016 0.00009 2.09293 A23 2.09750 -0.00002 0.00001 -0.00028 -0.00027 2.09724 A24 2.09284 0.00002 0.00006 0.00012 0.00018 2.09302 A25 2.09931 -0.00006 0.00008 -0.00062 -0.00055 2.09876 A26 2.09963 0.00006 -0.00035 0.00096 0.00061 2.10023 A27 2.08425 0.00000 0.00028 -0.00034 -0.00006 2.08419 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04174 0.00018 0.00137 0.00170 0.00306 -1.03867 D4 2.09986 0.00018 0.00137 0.00170 0.00306 2.10292 D5 1.04174 -0.00018 -0.00137 -0.00170 -0.00306 1.03867 D6 -2.09986 -0.00018 -0.00137 -0.00170 -0.00306 -2.10292 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.007107 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-4.382271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064040 0.000000 -0.049096 2 6 0 -0.116971 0.000000 1.460577 3 6 0 1.174077 0.000000 2.223924 4 6 0 1.117783 0.000000 3.617000 5 6 0 2.284507 0.000000 4.362253 6 6 0 3.519157 0.000000 3.721403 7 6 0 3.583310 0.000000 2.335127 8 6 0 2.412966 0.000000 1.587652 9 1 0 2.472475 0.000000 0.506413 10 1 0 4.543495 0.000000 1.835003 11 1 0 4.432057 0.000000 4.304275 12 1 0 2.236476 0.000000 5.444000 13 1 0 0.145107 0.000000 4.092499 14 8 0 -1.174393 0.000000 2.044474 15 1 0 -1.080563 0.000000 -0.433011 16 1 0 0.468014 0.881496 -0.412202 17 1 0 0.468014 -0.881496 -0.412202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510601 0.000000 3 C 2.588350 1.499835 0.000000 4 C 3.851878 2.484910 1.394213 0.000000 5 C 4.997567 3.766540 2.409462 1.384430 0.000000 6 C 5.201535 4.281677 2.782416 2.403642 1.391061 7 C 4.357485 3.802225 2.411797 2.778852 2.407515 8 C 2.968923 2.533126 1.392726 2.407436 2.777573 9 H 2.596632 2.759649 2.153063 3.392778 3.860419 10 H 4.977872 4.675483 3.391789 3.861478 3.389693 11 H 6.258333 5.364725 3.865526 3.384783 2.148333 12 H 5.955374 4.626702 3.390808 2.142289 1.082812 13 H 4.146872 2.644938 2.133156 1.082681 2.156340 14 O 2.369793 1.207922 2.355317 2.779732 4.163663 15 H 1.086605 2.124661 3.484639 4.608179 5.858179 16 H 1.091771 2.150941 2.867878 4.175369 5.183832 17 H 1.091771 2.150941 2.867878 4.175369 5.183832 6 7 8 9 10 6 C 0.000000 7 C 1.387760 0.000000 8 C 2.403445 1.388676 0.000000 9 H 3.381080 2.139660 1.082875 0.000000 10 H 2.146572 1.082626 2.144839 2.460543 0.000000 11 H 1.083110 2.144275 3.384785 4.273607 2.471785 12 H 2.147699 3.388075 3.860384 4.943223 4.283363 13 H 3.394396 3.861294 3.378970 4.275120 4.943896 14 O 4.984125 4.766572 3.616328 3.957939 5.721724 15 H 6.198111 5.423495 4.035818 3.675133 6.064150 16 H 5.212792 4.246165 2.925627 2.374606 4.736720 17 H 5.212792 4.246165 2.925627 2.374606 4.736720 11 12 13 14 15 11 H 0.000000 12 H 2.473772 0.000000 13 H 4.292178 2.490057 0.000000 14 O 6.044749 4.815683 2.436285 0.000000 15 H 7.268484 6.748482 4.688550 2.479261 0.000000 16 H 6.223812 6.180582 4.601482 3.083795 1.782010 17 H 6.223812 6.180582 4.601482 3.083795 1.782010 16 17 16 H 0.000000 17 H 1.762993 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724500 -2.139463 0.000000 2 6 0 -0.284898 -1.681797 0.000000 3 6 0 0.000000 -0.209269 0.000000 4 6 0 1.330922 0.206034 0.000000 5 6 0 1.640575 1.555390 0.000000 6 6 0 0.621962 2.502742 0.000000 7 6 0 -0.705198 2.097127 0.000000 8 6 0 -1.015725 0.743615 0.000000 9 1 0 -2.054041 0.436173 0.000000 10 1 0 -1.499006 2.833298 0.000000 11 1 0 0.864014 3.558459 0.000000 12 1 0 2.675510 1.873813 0.000000 13 1 0 2.105738 -0.550180 0.000000 14 8 0 0.620496 -2.481383 0.000000 15 1 0 -1.744339 -3.225887 0.000000 16 1 0 -2.245338 -1.760444 0.881496 17 1 0 -2.245338 -1.760444 -0.881496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7205712 1.2257449 0.9272927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8381534941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.32D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001249 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.841085209 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008048 0.000000000 0.000018710 2 6 -0.000045557 0.000000000 0.000001459 3 6 0.000007015 0.000000000 -0.000035436 4 6 -0.000077795 0.000000000 -0.000084835 5 6 -0.000024089 0.000000000 0.000060262 6 6 0.000037710 0.000000000 0.000006801 7 6 0.000073358 0.000000000 0.000053563 8 6 -0.000096041 0.000000000 -0.000019700 9 1 0.000032107 0.000000000 0.000011095 10 1 -0.000008104 0.000000000 0.000013952 11 1 -0.000018084 0.000000000 0.000015419 12 1 -0.000029458 0.000000000 -0.000001893 13 1 0.000009322 0.000000000 0.000019967 14 8 0.000056348 0.000000000 -0.000026501 15 1 0.000036234 0.000000000 -0.000012144 16 1 0.000027540 -0.000004019 -0.000010360 17 1 0.000027540 0.000004019 -0.000010360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096041 RMS 0.000031631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075433 RMS 0.000017272 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 DE= -1.20D-06 DEPred=-4.38D-06 R= 2.74D-01 Trust test= 2.74D-01 RLast= 9.72D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00461 0.01301 0.02573 0.02730 0.02802 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.05825 0.07340 0.14016 Eigenvalues --- 0.15390 0.15989 0.16000 0.16001 0.16013 Eigenvalues --- 0.16105 0.16267 0.20153 0.21991 0.22018 Eigenvalues --- 0.23992 0.25578 0.26704 0.30391 0.32161 Eigenvalues --- 0.32363 0.33132 0.33223 0.33244 0.33268 Eigenvalues --- 0.33631 0.34308 0.39240 0.50292 0.51620 Eigenvalues --- 0.55125 0.56066 0.56891 0.58916 0.98064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.85996355D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02183 -0.01846 -0.00337 Iteration 1 RMS(Cart)= 0.00008733 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.38D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85462 -0.00003 -0.00001 -0.00010 -0.00010 2.85452 R2 2.05339 -0.00002 0.00001 -0.00006 -0.00005 2.05333 R3 2.06315 0.00000 0.00000 0.00002 0.00001 2.06316 R4 2.06315 0.00000 0.00000 0.00002 0.00001 2.06316 R5 2.83428 -0.00004 0.00007 -0.00009 -0.00002 2.83426 R6 2.28264 -0.00005 -0.00002 -0.00005 -0.00006 2.28258 R7 2.63468 -0.00001 -0.00001 -0.00003 -0.00004 2.63464 R8 2.63187 -0.00002 -0.00002 -0.00002 -0.00005 2.63183 R9 2.61619 0.00004 0.00000 0.00007 0.00007 2.61626 R10 2.04597 -0.00001 0.00000 -0.00002 -0.00002 2.04595 R11 2.62872 0.00004 0.00000 0.00008 0.00007 2.62880 R12 2.04622 -0.00001 0.00000 -0.00001 -0.00001 2.04621 R13 2.62249 0.00000 -0.00001 0.00000 -0.00001 2.62248 R14 2.04678 0.00000 0.00000 -0.00001 -0.00001 2.04677 R15 2.62422 0.00008 0.00000 0.00013 0.00014 2.62435 R16 2.04587 -0.00001 0.00000 -0.00001 -0.00001 2.04586 R17 2.04634 0.00000 0.00000 -0.00001 -0.00001 2.04633 A1 1.89686 0.00000 0.00007 0.00002 0.00010 1.89696 A2 1.92779 0.00000 -0.00003 0.00001 -0.00002 1.92776 A3 1.92779 0.00000 -0.00003 0.00001 -0.00002 1.92776 A4 1.91600 0.00000 0.00001 0.00002 0.00004 1.91604 A5 1.91600 0.00000 0.00001 0.00002 0.00004 1.91604 A6 1.87947 -0.00001 -0.00004 -0.00008 -0.00012 1.87935 A7 2.06972 -0.00002 -0.00003 -0.00006 -0.00010 2.06962 A8 2.11037 0.00003 0.00004 0.00010 0.00014 2.11050 A9 2.10310 -0.00001 -0.00001 -0.00004 -0.00004 2.10306 A10 2.06438 -0.00002 -0.00003 -0.00008 -0.00011 2.06427 A11 2.13317 0.00003 0.00001 0.00012 0.00013 2.13330 A12 2.08564 0.00000 0.00002 -0.00004 -0.00002 2.08562 A13 2.09884 0.00001 -0.00001 0.00004 0.00003 2.09887 A14 2.06588 0.00003 0.00000 0.00022 0.00023 2.06611 A15 2.11847 -0.00004 0.00000 -0.00026 -0.00026 2.11821 A16 2.09439 0.00000 0.00000 0.00002 0.00001 2.09440 A17 2.09486 -0.00001 0.00002 -0.00005 -0.00004 2.09482 A18 2.09394 0.00001 -0.00001 0.00004 0.00003 2.09397 A19 2.09581 -0.00002 0.00000 -0.00006 -0.00006 2.09576 A20 2.09458 0.00001 0.00000 0.00004 0.00004 2.09462 A21 2.09279 0.00001 0.00000 0.00001 0.00001 2.09280 A22 2.09293 0.00000 0.00000 0.00001 0.00001 2.09294 A23 2.09724 0.00001 -0.00001 0.00006 0.00006 2.09730 A24 2.09302 -0.00001 0.00000 -0.00007 -0.00007 2.09295 A25 2.09876 0.00001 -0.00001 0.00003 0.00002 2.09878 A26 2.10023 0.00002 0.00002 0.00012 0.00014 2.10037 A27 2.08419 -0.00003 -0.00001 -0.00016 -0.00016 2.08403 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03867 0.00001 0.00005 0.00005 0.00009 -1.03858 D4 2.10292 0.00001 0.00005 0.00005 0.00009 2.10301 D5 1.03867 -0.00001 -0.00005 -0.00005 -0.00009 1.03858 D6 -2.10292 -0.00001 -0.00005 -0.00005 -0.00009 -2.10301 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.589052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2079 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3927 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3844 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3878 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3887 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6822 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4541 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4541 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.779 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.779 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5861 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.915 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.4988 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2801 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.2216 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4983 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2546 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.366 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.3793 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9995 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0264 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9741 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0813 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0107 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.908 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9159 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1629 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9212 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2502 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3345 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4153 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.5114 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.4886 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.5114 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.4886 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064040 0.000000 -0.049096 2 6 0 -0.116971 0.000000 1.460577 3 6 0 1.174077 0.000000 2.223924 4 6 0 1.117783 0.000000 3.617000 5 6 0 2.284507 0.000000 4.362253 6 6 0 3.519157 0.000000 3.721403 7 6 0 3.583310 0.000000 2.335127 8 6 0 2.412966 0.000000 1.587652 9 1 0 2.472475 0.000000 0.506413 10 1 0 4.543495 0.000000 1.835003 11 1 0 4.432057 0.000000 4.304275 12 1 0 2.236476 0.000000 5.444000 13 1 0 0.145107 0.000000 4.092499 14 8 0 -1.174393 0.000000 2.044474 15 1 0 -1.080563 0.000000 -0.433011 16 1 0 0.468014 0.881496 -0.412202 17 1 0 0.468014 -0.881496 -0.412202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510601 0.000000 3 C 2.588350 1.499835 0.000000 4 C 3.851878 2.484910 1.394213 0.000000 5 C 4.997567 3.766540 2.409462 1.384430 0.000000 6 C 5.201535 4.281677 2.782416 2.403642 1.391061 7 C 4.357485 3.802225 2.411797 2.778852 2.407515 8 C 2.968923 2.533126 1.392726 2.407436 2.777573 9 H 2.596632 2.759649 2.153063 3.392778 3.860419 10 H 4.977872 4.675483 3.391789 3.861478 3.389693 11 H 6.258333 5.364725 3.865526 3.384783 2.148333 12 H 5.955374 4.626702 3.390808 2.142289 1.082812 13 H 4.146872 2.644938 2.133156 1.082681 2.156340 14 O 2.369793 1.207922 2.355317 2.779732 4.163663 15 H 1.086605 2.124661 3.484639 4.608179 5.858179 16 H 1.091771 2.150941 2.867878 4.175369 5.183832 17 H 1.091771 2.150941 2.867878 4.175369 5.183832 6 7 8 9 10 6 C 0.000000 7 C 1.387760 0.000000 8 C 2.403445 1.388676 0.000000 9 H 3.381080 2.139660 1.082875 0.000000 10 H 2.146572 1.082626 2.144839 2.460543 0.000000 11 H 1.083110 2.144275 3.384785 4.273607 2.471785 12 H 2.147699 3.388075 3.860384 4.943223 4.283363 13 H 3.394396 3.861294 3.378970 4.275120 4.943896 14 O 4.984125 4.766572 3.616328 3.957939 5.721724 15 H 6.198111 5.423495 4.035818 3.675133 6.064150 16 H 5.212792 4.246165 2.925627 2.374606 4.736720 17 H 5.212792 4.246165 2.925627 2.374606 4.736720 11 12 13 14 15 11 H 0.000000 12 H 2.473772 0.000000 13 H 4.292178 2.490057 0.000000 14 O 6.044749 4.815683 2.436285 0.000000 15 H 7.268484 6.748482 4.688550 2.479261 0.000000 16 H 6.223812 6.180582 4.601482 3.083795 1.782010 17 H 6.223812 6.180582 4.601482 3.083795 1.782010 16 17 16 H 0.000000 17 H 1.762993 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724500 -2.139463 0.000000 2 6 0 -0.284898 -1.681797 0.000000 3 6 0 0.000000 -0.209269 0.000000 4 6 0 1.330922 0.206034 0.000000 5 6 0 1.640575 1.555390 0.000000 6 6 0 0.621962 2.502742 0.000000 7 6 0 -0.705198 2.097127 0.000000 8 6 0 -1.015725 0.743615 0.000000 9 1 0 -2.054041 0.436173 0.000000 10 1 0 -1.499006 2.833298 0.000000 11 1 0 0.864014 3.558459 0.000000 12 1 0 2.675510 1.873813 0.000000 13 1 0 2.105738 -0.550180 0.000000 14 8 0 0.620496 -2.481383 0.000000 15 1 0 -1.744339 -3.225887 0.000000 16 1 0 -2.245338 -1.760444 0.881496 17 1 0 -2.245338 -1.760444 -0.881496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7205712 1.2257449 0.9272927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.61666 -10.63421 -10.55966 -10.55756 -10.55726 Alpha occ. eigenvalues -- -10.55468 -10.55284 -10.55172 -10.54226 -1.17396 Alpha occ. eigenvalues -- -0.97862 -0.88052 -0.85875 -0.83323 -0.72275 Alpha occ. eigenvalues -- -0.70103 -0.64115 -0.59878 -0.54812 -0.54271 Alpha occ. eigenvalues -- -0.52550 -0.52382 -0.50268 -0.49791 -0.46308 Alpha occ. eigenvalues -- -0.45701 -0.42990 -0.42925 -0.41382 -0.32963 Alpha occ. eigenvalues -- -0.32257 -0.31895 Alpha virt. eigenvalues -- -0.03014 0.00620 0.00824 0.01938 0.02837 Alpha virt. eigenvalues -- 0.04142 0.04657 0.04973 0.05911 0.06399 Alpha virt. eigenvalues -- 0.07092 0.07415 0.07575 0.08882 0.09604 Alpha virt. eigenvalues -- 0.10618 0.10657 0.11609 0.12309 0.14454 Alpha virt. eigenvalues -- 0.14725 0.15426 0.15735 0.16037 0.16634 Alpha virt. eigenvalues -- 0.16792 0.18328 0.19073 0.20112 0.20509 Alpha virt. eigenvalues -- 0.20924 0.21987 0.22300 0.22508 0.23297 Alpha virt. eigenvalues -- 0.23929 0.24047 0.24712 0.25331 0.25793 Alpha virt. eigenvalues -- 0.26332 0.26734 0.27780 0.28879 0.31049 Alpha virt. eigenvalues -- 0.31807 0.32176 0.34550 0.34999 0.35833 Alpha virt. eigenvalues -- 0.36290 0.38911 0.40002 0.43604 0.44456 Alpha virt. eigenvalues -- 0.47443 0.49771 0.49791 0.51764 0.53614 Alpha virt. eigenvalues -- 0.54155 0.55162 0.55186 0.55941 0.55966 Alpha virt. eigenvalues -- 0.57044 0.57924 0.58738 0.59731 0.62042 Alpha virt. eigenvalues -- 0.62801 0.63884 0.64457 0.66083 0.66950 Alpha virt. eigenvalues -- 0.67888 0.67987 0.69345 0.70594 0.71933 Alpha virt. eigenvalues -- 0.72508 0.73240 0.74411 0.76380 0.76639 Alpha virt. eigenvalues -- 0.78692 0.78953 0.80176 0.81784 0.83198 Alpha virt. eigenvalues -- 0.83389 0.83990 0.85859 0.87222 0.87556 Alpha virt. eigenvalues -- 0.88022 0.88317 0.88993 0.90460 0.93991 Alpha virt. eigenvalues -- 0.99902 1.02119 1.03776 1.04175 1.07078 Alpha virt. eigenvalues -- 1.09040 1.11123 1.14446 1.15738 1.17483 Alpha virt. eigenvalues -- 1.18037 1.18993 1.20877 1.20983 1.23868 Alpha virt. eigenvalues -- 1.24321 1.27729 1.29189 1.32452 1.34035 Alpha virt. eigenvalues -- 1.34546 1.35401 1.36516 1.37383 1.37415 Alpha virt. eigenvalues -- 1.38146 1.40264 1.44632 1.49320 1.51232 Alpha virt. eigenvalues -- 1.52288 1.54551 1.58038 1.60418 1.60760 Alpha virt. eigenvalues -- 1.63830 1.67204 1.68091 1.71173 1.73394 Alpha virt. eigenvalues -- 1.75329 1.77721 1.81248 1.83504 1.84969 Alpha virt. eigenvalues -- 1.87411 1.96517 1.97045 2.00733 2.01488 Alpha virt. eigenvalues -- 2.06165 2.08532 2.19146 2.21664 2.26574 Alpha virt. eigenvalues -- 2.26676 2.28176 2.35689 2.38092 2.38558 Alpha virt. eigenvalues -- 2.39385 2.43325 2.51014 2.58841 2.62844 Alpha virt. eigenvalues -- 2.66198 2.66329 2.67777 2.68482 2.71027 Alpha virt. eigenvalues -- 2.74563 2.76630 2.77657 2.78334 2.79405 Alpha virt. eigenvalues -- 2.86289 2.87129 2.89478 2.89740 2.93087 Alpha virt. eigenvalues -- 2.98550 2.98812 3.02176 3.07817 3.08257 Alpha virt. eigenvalues -- 3.12344 3.13324 3.15930 3.17766 3.20345 Alpha virt. eigenvalues -- 3.22064 3.23828 3.27996 3.28906 3.29394 Alpha virt. eigenvalues -- 3.31272 3.32043 3.35469 3.37312 3.37938 Alpha virt. eigenvalues -- 3.38506 3.42319 3.45529 3.48239 3.48369 Alpha virt. eigenvalues -- 3.48757 3.51672 3.55420 3.57092 3.57895 Alpha virt. eigenvalues -- 3.58295 3.59958 3.61884 3.62843 3.63846 Alpha virt. eigenvalues -- 3.67480 3.68857 3.69824 3.74120 3.76623 Alpha virt. eigenvalues -- 3.77281 3.77932 3.83745 3.88881 3.90088 Alpha virt. eigenvalues -- 3.93117 3.93719 3.94653 3.97654 4.04584 Alpha virt. eigenvalues -- 4.07145 4.12341 4.16281 4.21055 4.32117 Alpha virt. eigenvalues -- 4.41235 4.52709 4.58752 4.66648 4.82603 Alpha virt. eigenvalues -- 4.93323 5.19466 5.29888 5.52151 6.15722 Alpha virt. eigenvalues -- 6.83032 6.88469 7.05211 7.23645 7.28795 Alpha virt. eigenvalues -- 23.75112 24.02417 24.07309 24.09277 24.16455 Alpha virt. eigenvalues -- 24.20005 24.24268 24.27073 50.16457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.897889 -0.398406 0.169790 -0.215198 -0.026192 -0.010366 2 C -0.398406 6.162975 -0.916811 -0.043590 0.043072 0.013503 3 C 0.169790 -0.916811 6.698870 0.169940 -0.135299 -0.344527 4 C -0.215198 -0.043590 0.169940 6.416843 0.170876 0.001053 5 C -0.026192 0.043072 -0.135299 0.170876 5.514494 0.462110 6 C -0.010366 0.013503 -0.344527 0.001053 0.462110 4.996688 7 C -0.039077 0.137798 0.000097 -0.180261 0.181274 0.347313 8 C 0.045308 0.594332 -0.408064 -1.075606 -0.306196 0.309609 9 H -0.003476 0.008806 0.011855 0.014004 0.001536 -0.002042 10 H 0.001082 0.000931 0.019691 0.000477 0.004036 -0.024476 11 H 0.000062 0.001703 0.003874 0.010135 -0.032807 0.384586 12 H 0.000146 0.003728 0.014769 -0.035064 0.387931 -0.030879 13 H 0.001868 -0.005294 -0.010683 0.403366 -0.045305 0.009725 14 O -0.006936 0.258860 -0.033900 0.068242 0.052639 -0.009269 15 H 0.425008 -0.040757 -0.015330 -0.007172 0.001091 -0.000374 16 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 17 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 7 8 9 10 11 12 1 C -0.039077 0.045308 -0.003476 0.001082 0.000062 0.000146 2 C 0.137798 0.594332 0.008806 0.000931 0.001703 0.003728 3 C 0.000097 -0.408064 0.011855 0.019691 0.003874 0.014769 4 C -0.180261 -1.075606 0.014004 0.000477 0.010135 -0.035064 5 C 0.181274 -0.306196 0.001536 0.004036 -0.032807 0.387931 6 C 0.347313 0.309609 -0.002042 -0.024476 0.384586 -0.030879 7 C 5.800154 -0.210511 -0.012694 0.352425 -0.030383 0.013014 8 C -0.210511 7.666741 0.312876 -0.009011 0.006492 -0.009387 9 H -0.012694 0.312876 0.538784 -0.004494 -0.000311 0.000085 10 H 0.352425 -0.009011 -0.004494 0.537213 -0.004704 -0.000260 11 H -0.030383 0.006492 -0.000311 -0.004704 0.537126 -0.004729 12 H 0.013014 -0.009387 0.000085 -0.000260 -0.004729 0.535196 13 H -0.003411 -0.003783 -0.000282 0.000063 -0.000235 -0.004160 14 O -0.001822 -0.171802 0.000572 0.000016 0.000004 0.000194 15 H 0.006405 0.012982 0.000323 -0.000001 0.000000 0.000000 16 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 17 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 13 14 15 16 17 1 C 0.001868 -0.006936 0.425008 0.386994 0.386994 2 C -0.005294 0.258860 -0.040757 -0.014684 -0.014684 3 C -0.010683 -0.033900 -0.015330 0.004891 0.004891 4 C 0.403366 0.068242 -0.007172 0.018591 0.018591 5 C -0.045305 0.052639 0.001091 0.000931 0.000931 6 C 0.009725 -0.009269 -0.000374 -0.000451 -0.000451 7 C -0.003411 -0.001822 0.006405 -0.000246 -0.000246 8 C -0.003783 -0.171802 0.012982 -0.029522 -0.029522 9 H -0.000282 0.000572 0.000323 -0.001592 -0.001592 10 H 0.000063 0.000016 -0.000001 0.000006 0.000006 11 H -0.000235 0.000004 0.000000 0.000000 0.000000 12 H -0.004160 0.000194 0.000000 0.000000 0.000000 13 H 0.486834 0.005211 -0.000002 0.000015 0.000015 14 O 0.005211 8.251030 0.001334 0.001929 0.001929 15 H -0.000002 0.001334 0.466269 -0.018196 -0.018196 16 H 0.000015 0.001929 -0.018196 0.510828 -0.034596 17 H 0.000015 0.001929 -0.018196 -0.034596 0.510828 Mulliken charges: 1 1 C -0.615491 2 C 0.208517 3 C 0.765946 4 C 0.264773 5 C -0.275123 6 C -0.101754 7 C -0.359831 8 C -0.694934 9 H 0.137641 10 H 0.127002 11 H 0.129188 12 H 0.129419 13 H 0.166058 14 O -0.418230 15 H 0.186617 16 H 0.175101 17 H 0.175101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078671 2 C 0.208517 3 C 0.765946 4 C 0.430831 5 C -0.145704 6 C 0.027434 7 C -0.232829 8 C -0.557293 14 O -0.418230 Electronic spatial extent (au): = 1226.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8820 Y= 2.4671 Z= 0.0000 Tot= 3.1030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1346 YY= -54.6138 ZZ= -56.0123 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4523 YY= -2.0269 ZZ= -3.4254 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6856 YYY= 26.4467 ZZZ= 0.0000 XYY= -11.0888 XXY= 1.2876 XXZ= 0.0000 XZZ= -2.0287 YZZ= -9.7042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.0587 YYYY= -1078.0119 ZZZZ= -69.5141 XXXY= -97.3926 XXXZ= 0.0000 YYYX= -63.6077 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -249.0353 XXZZ= -98.4481 YYZZ= -205.8618 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.5885 N-N= 4.028381534941D+02 E-N=-1.701303489938D+03 KE= 3.833963377135D+02 Symmetry A' KE= 3.714938444045D+02 Symmetry A" KE= 1.190249330900D+01 B after Tr= 0.010365 0.000000 0.001626 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51060058 B2=1.49983491 B3=1.39421338 B4=1.38442981 B5=1.39106065 B6=1.38775979 B7=1.39272598 B8=1.08287548 B9=1.0826263 B10=1.08310972 B11=1.08281245 B12=1.0826813 B13=1.20792239 B14=1.08660492 B15=1.09177086 B16=1.09177086 A1=118.58612812 A2=118.28011154 A3=120.25464663 A4=119.99953262 A5=120.08134885 A6=119.498296 A7=120.33450564 A8=119.92118029 A9=120.01066319 A10=119.97409217 A11=121.37933743 A12=120.49883631 A13=108.68223639 A14=110.45407787 A15=110.45407787 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=-59.51143393 D14=59.51143393 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C8H8O1\ZDANOVSKAIA\22-M ay-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Acetophe none\\0,1\C,-0.0640072938,0.0000000002,-0.0491155728\C,-0.1169384121,0 .0000000017,1.4605573742\C,1.1741101996,-0.0000000141,2.2239041195\C,1 .1178160793,-0.0000000126,3.6169805417\C,2.2845395107,-0.0000000269,4. 3622337442\C,3.5191895004,-0.0000000428,3.7213834162\C,3.5833422283,-0 .0000000444,2.3351072343\C,2.4129985929,-0.0000000301,1.5876327817\H,2 .4725078718,-0.0000000315,0.5063937045\H,4.5435275516,-0.0000000568,1. 8349834084\H,4.4320897179,-0.0000000539,4.3042554953\H,2.2365086748,-0 .0000000256,5.4439804032\H,0.145139359,-0.0000000001,4.092479017\O,-1. 1743603599,0.0000000154,2.0444540444\H,-1.0805305336,0.0000000127,-0.4 330306208\H,0.468046745,0.8814963801,-0.4122219517\H,0.4680467228,-0.8 814963936,-0.4122219507\\Version=EM64L-G09RevD.01\State=1-A'\HF=-384.8 410852\RMSD=6.927e-09\RMSF=3.163e-05\Dipole=1.1630735,0.,-0.3710276\Qu adrupole=-3.5035218,-2.5467099,6.0502317,0.,1.4478937,0.\PG=CS [SG(C8H 6O1),X(H2)]\\@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 1 hours 5 minutes 42.1 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 19:53:01 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" ------------ Acetophenone ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0640399954,0.0000000001,-0.0490960285 C,0,-0.1169711137,0.0000000017,1.4605769185 C,0,1.174077498,-0.0000000142,2.2239236639 C,0,1.1177833777,-0.0000000126,3.617000086 C,0,2.284506809,-0.0000000269,4.3622532885 C,0,3.5191567988,-0.0000000428,3.7214029605 C,0,3.5833095267,-0.0000000444,2.3351267787 C,0,2.4129658913,-0.0000000301,1.587652326 H,0,2.4724751702,-0.0000000315,0.5064132488 H,0,4.54349485,-0.0000000568,1.8350029527 H,0,4.4320570163,-0.000000054,4.3042750397 H,0,2.2364759731,-0.0000000257,5.4439999476 H,0,0.1451066574,-0.0000000001,4.0924985614 O,0,-1.1743930616,0.0000000153,2.0444735887 H,0,-1.0805632352,0.0000000127,-0.4330110764 H,0,0.4680140434,0.8814963801,-0.4122024074 H,0,0.4680140212,-0.8814963937,-0.4122024064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4998 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2079 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3927 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3844 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3911 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3878 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6822 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.4541 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.4541 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.779 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.779 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.6855 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5861 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.915 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.4988 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2801 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.2216 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.4983 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2546 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.366 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.3793 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9995 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.0264 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9741 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0813 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0107 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.908 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9159 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1629 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9212 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2502 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.3345 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.4153 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.5114 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.4886 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.5114 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.4886 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064040 0.000000 -0.049096 2 6 0 -0.116971 0.000000 1.460577 3 6 0 1.174077 0.000000 2.223924 4 6 0 1.117783 0.000000 3.617000 5 6 0 2.284507 0.000000 4.362253 6 6 0 3.519157 0.000000 3.721403 7 6 0 3.583310 0.000000 2.335127 8 6 0 2.412966 0.000000 1.587652 9 1 0 2.472475 0.000000 0.506413 10 1 0 4.543495 0.000000 1.835003 11 1 0 4.432057 0.000000 4.304275 12 1 0 2.236476 0.000000 5.444000 13 1 0 0.145107 0.000000 4.092499 14 8 0 -1.174393 0.000000 2.044474 15 1 0 -1.080563 0.000000 -0.433011 16 1 0 0.468014 0.881496 -0.412202 17 1 0 0.468014 -0.881496 -0.412202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510601 0.000000 3 C 2.588350 1.499835 0.000000 4 C 3.851878 2.484910 1.394213 0.000000 5 C 4.997567 3.766540 2.409462 1.384430 0.000000 6 C 5.201535 4.281677 2.782416 2.403642 1.391061 7 C 4.357485 3.802225 2.411797 2.778852 2.407515 8 C 2.968923 2.533126 1.392726 2.407436 2.777573 9 H 2.596632 2.759649 2.153063 3.392778 3.860419 10 H 4.977872 4.675483 3.391789 3.861478 3.389693 11 H 6.258333 5.364725 3.865526 3.384783 2.148333 12 H 5.955374 4.626702 3.390808 2.142289 1.082812 13 H 4.146872 2.644938 2.133156 1.082681 2.156340 14 O 2.369793 1.207922 2.355317 2.779732 4.163663 15 H 1.086605 2.124661 3.484639 4.608179 5.858179 16 H 1.091771 2.150941 2.867878 4.175369 5.183832 17 H 1.091771 2.150941 2.867878 4.175369 5.183832 6 7 8 9 10 6 C 0.000000 7 C 1.387760 0.000000 8 C 2.403445 1.388676 0.000000 9 H 3.381080 2.139660 1.082875 0.000000 10 H 2.146572 1.082626 2.144839 2.460543 0.000000 11 H 1.083110 2.144275 3.384785 4.273607 2.471785 12 H 2.147699 3.388075 3.860384 4.943223 4.283363 13 H 3.394396 3.861294 3.378970 4.275120 4.943896 14 O 4.984125 4.766572 3.616328 3.957939 5.721724 15 H 6.198111 5.423495 4.035818 3.675133 6.064150 16 H 5.212792 4.246165 2.925627 2.374606 4.736720 17 H 5.212792 4.246165 2.925627 2.374606 4.736720 11 12 13 14 15 11 H 0.000000 12 H 2.473772 0.000000 13 H 4.292178 2.490057 0.000000 14 O 6.044749 4.815683 2.436285 0.000000 15 H 7.268484 6.748482 4.688550 2.479261 0.000000 16 H 6.223812 6.180582 4.601482 3.083795 1.782010 17 H 6.223812 6.180582 4.601482 3.083795 1.782010 16 17 16 H 0.000000 17 H 1.762993 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724500 -2.139463 0.000000 2 6 0 -0.284898 -1.681797 0.000000 3 6 0 0.000000 -0.209269 0.000000 4 6 0 1.330922 0.206034 0.000000 5 6 0 1.640575 1.555390 0.000000 6 6 0 0.621962 2.502742 0.000000 7 6 0 -0.705198 2.097127 0.000000 8 6 0 -1.015725 0.743615 0.000000 9 1 0 -2.054041 0.436173 0.000000 10 1 0 -1.499006 2.833298 0.000000 11 1 0 0.864014 3.558459 0.000000 12 1 0 2.675510 1.873813 0.000000 13 1 0 2.105738 -0.550180 0.000000 14 8 0 0.620496 -2.481383 0.000000 15 1 0 -1.744339 -3.225887 0.000000 16 1 0 -2.245338 -1.760444 0.881496 17 1 0 -2.245338 -1.760444 -0.881496 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7205712 1.2257449 0.9272927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8381534941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 291 RedAO= T EigKep= 3.32D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/124503/Gau-15298.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.841085209 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 291 NBasis= 291 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 291 NOA= 32 NOB= 32 NVA= 259 NVB= 259 **** Warning!!: The largest alpha MO coefficient is 0.22900491D+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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 1.63D-14 1.96D-09 XBig12= 8.40D+01 4.27D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.63D-14 1.96D-09 XBig12= 1.14D+01 5.85D-01. 51 vectors produced by pass 2 Test12= 1.63D-14 1.96D-09 XBig12= 2.16D-01 7.84D-02. 51 vectors produced by pass 3 Test12= 1.63D-14 1.96D-09 XBig12= 1.90D-03 4.39D-03. 51 vectors produced by pass 4 Test12= 1.63D-14 1.96D-09 XBig12= 9.76D-06 3.74D-04. 51 vectors produced by pass 5 Test12= 1.63D-14 1.96D-09 XBig12= 4.22D-08 2.75D-05. 37 vectors produced by pass 6 Test12= 1.63D-14 1.96D-09 XBig12= 1.54D-10 1.35D-06. 15 vectors produced by pass 7 Test12= 1.63D-14 1.96D-09 XBig12= 1.16D-12 1.68D-07. 11 vectors produced by pass 8 Test12= 1.63D-14 1.96D-09 XBig12= 1.20D-13 5.40D-08. 10 vectors produced by pass 9 Test12= 1.63D-14 1.96D-09 XBig12= 1.24D-14 1.68D-08. 8 vectors produced by pass 10 Test12= 1.63D-14 1.96D-09 XBig12= 6.12D-16 4.08D-09. 5 vectors produced by pass 11 Test12= 1.63D-14 1.96D-09 XBig12= 2.65D-16 2.84D-09. 5 vectors produced by pass 12 Test12= 1.63D-14 1.96D-09 XBig12= 1.14D-15 4.41D-09. 5 vectors produced by pass 13 Test12= 1.63D-14 1.96D-09 XBig12= 1.09D-15 3.83D-09. 5 vectors produced by pass 14 Test12= 1.63D-14 1.96D-09 XBig12= 1.50D-15 6.07D-09. 5 vectors produced by pass 15 Test12= 1.63D-14 1.96D-09 XBig12= 6.06D-15 1.29D-08. 5 vectors produced by pass 16 Test12= 1.63D-14 1.96D-09 XBig12= 2.72D-15 7.93D-09. 5 vectors produced by pass 17 Test12= 1.63D-14 1.96D-09 XBig12= 1.81D-15 6.09D-09. 5 vectors produced by pass 18 Test12= 1.63D-14 1.96D-09 XBig12= 1.22D-15 4.97D-09. 5 vectors produced by pass 19 Test12= 1.63D-14 1.96D-09 XBig12= 1.25D-15 5.21D-09. 5 vectors produced by pass 20 Test12= 1.63D-14 1.96D-09 XBig12= 3.12D-15 8.83D-09. 5 vectors produced by pass 21 Test12= 1.63D-14 1.96D-09 XBig12= 1.53D-15 5.56D-09. 5 vectors produced by pass 22 Test12= 1.63D-14 1.96D-09 XBig12= 1.42D-15 4.48D-09. 4 vectors produced by pass 23 Test12= 1.63D-14 1.96D-09 XBig12= 1.03D-15 4.84D-09. 4 vectors produced by pass 24 Test12= 1.63D-14 1.96D-09 XBig12= 8.91D-16 3.57D-09. 4 vectors produced by pass 25 Test12= 1.63D-14 1.96D-09 XBig12= 1.90D-15 5.57D-09. 3 vectors produced by pass 26 Test12= 1.63D-14 1.96D-09 XBig12= 5.23D-16 2.73D-09. 3 vectors produced by pass 27 Test12= 1.63D-14 1.96D-09 XBig12= 2.19D-15 6.63D-09. 3 vectors produced by pass 28 Test12= 1.63D-14 1.96D-09 XBig12= 8.89D-16 4.32D-09. 3 vectors produced by pass 29 Test12= 1.63D-14 1.96D-09 XBig12= 2.75D-15 7.45D-09. 3 vectors produced by pass 30 Test12= 1.63D-14 1.96D-09 XBig12= 1.24D-15 4.36D-09. 3 vectors produced by pass 31 Test12= 1.63D-14 1.96D-09 XBig12= 5.99D-16 3.10D-09. 3 vectors produced by pass 32 Test12= 1.63D-14 1.96D-09 XBig12= 1.24D-15 3.48D-09. 3 vectors produced by pass 33 Test12= 1.63D-14 1.96D-09 XBig12= 1.27D-15 4.10D-09. 3 vectors produced by pass 34 Test12= 1.63D-14 1.96D-09 XBig12= 1.45D-15 5.48D-09. 3 vectors produced by pass 35 Test12= 1.63D-14 1.96D-09 XBig12= 8.91D-16 4.94D-09. 3 vectors produced by pass 36 Test12= 1.63D-14 1.96D-09 XBig12= 1.24D-15 5.15D-09. 3 vectors produced by pass 37 Test12= 1.63D-14 1.96D-09 XBig12= 9.08D-16 3.60D-09. 3 vectors produced by pass 38 Test12= 1.63D-14 1.96D-09 XBig12= 1.53D-15 4.30D-09. 3 vectors produced by pass 39 Test12= 1.63D-14 1.96D-09 XBig12= 1.27D-15 3.70D-09. 3 vectors produced by pass 40 Test12= 1.63D-14 1.96D-09 XBig12= 2.07D-15 5.87D-09. 2 vectors produced by pass 41 Test12= 1.63D-14 1.96D-09 XBig12= 6.83D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 506 with 51 vectors. Isotropic polarizability for W= 0.000000 92.63 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.61666 -10.63421 -10.55966 -10.55756 -10.55726 Alpha occ. eigenvalues -- -10.55468 -10.55284 -10.55172 -10.54226 -1.17396 Alpha occ. eigenvalues -- -0.97862 -0.88052 -0.85875 -0.83323 -0.72275 Alpha occ. eigenvalues -- -0.70103 -0.64115 -0.59878 -0.54812 -0.54271 Alpha occ. eigenvalues -- -0.52550 -0.52382 -0.50268 -0.49791 -0.46308 Alpha occ. eigenvalues -- -0.45701 -0.42990 -0.42925 -0.41382 -0.32963 Alpha occ. eigenvalues -- -0.32257 -0.31895 Alpha virt. eigenvalues -- -0.03014 0.00620 0.00824 0.01938 0.02837 Alpha virt. eigenvalues -- 0.04142 0.04657 0.04973 0.05911 0.06399 Alpha virt. eigenvalues -- 0.07092 0.07415 0.07575 0.08882 0.09604 Alpha virt. eigenvalues -- 0.10618 0.10657 0.11609 0.12309 0.14454 Alpha virt. eigenvalues -- 0.14725 0.15426 0.15735 0.16037 0.16634 Alpha virt. eigenvalues -- 0.16792 0.18328 0.19073 0.20112 0.20509 Alpha virt. eigenvalues -- 0.20924 0.21987 0.22300 0.22508 0.23297 Alpha virt. eigenvalues -- 0.23929 0.24047 0.24712 0.25331 0.25793 Alpha virt. eigenvalues -- 0.26332 0.26734 0.27780 0.28879 0.31049 Alpha virt. eigenvalues -- 0.31807 0.32176 0.34550 0.34999 0.35833 Alpha virt. eigenvalues -- 0.36290 0.38911 0.40002 0.43604 0.44456 Alpha virt. eigenvalues -- 0.47443 0.49771 0.49791 0.51764 0.53614 Alpha virt. eigenvalues -- 0.54155 0.55162 0.55186 0.55941 0.55966 Alpha virt. eigenvalues -- 0.57044 0.57924 0.58738 0.59731 0.62042 Alpha virt. eigenvalues -- 0.62801 0.63884 0.64457 0.66083 0.66950 Alpha virt. eigenvalues -- 0.67888 0.67987 0.69345 0.70594 0.71933 Alpha virt. eigenvalues -- 0.72508 0.73240 0.74411 0.76380 0.76639 Alpha virt. eigenvalues -- 0.78692 0.78953 0.80176 0.81784 0.83198 Alpha virt. eigenvalues -- 0.83389 0.83990 0.85859 0.87222 0.87556 Alpha virt. eigenvalues -- 0.88022 0.88317 0.88993 0.90460 0.93991 Alpha virt. eigenvalues -- 0.99902 1.02119 1.03776 1.04175 1.07078 Alpha virt. eigenvalues -- 1.09040 1.11123 1.14446 1.15738 1.17483 Alpha virt. eigenvalues -- 1.18037 1.18993 1.20877 1.20983 1.23868 Alpha virt. eigenvalues -- 1.24321 1.27729 1.29189 1.32452 1.34035 Alpha virt. eigenvalues -- 1.34546 1.35401 1.36516 1.37383 1.37415 Alpha virt. eigenvalues -- 1.38146 1.40264 1.44632 1.49320 1.51232 Alpha virt. eigenvalues -- 1.52288 1.54551 1.58038 1.60418 1.60760 Alpha virt. eigenvalues -- 1.63830 1.67204 1.68091 1.71173 1.73394 Alpha virt. eigenvalues -- 1.75329 1.77721 1.81248 1.83504 1.84969 Alpha virt. eigenvalues -- 1.87411 1.96517 1.97045 2.00733 2.01488 Alpha virt. eigenvalues -- 2.06165 2.08532 2.19146 2.21664 2.26574 Alpha virt. eigenvalues -- 2.26676 2.28176 2.35689 2.38092 2.38558 Alpha virt. eigenvalues -- 2.39385 2.43325 2.51014 2.58841 2.62844 Alpha virt. eigenvalues -- 2.66198 2.66329 2.67777 2.68482 2.71027 Alpha virt. eigenvalues -- 2.74563 2.76630 2.77657 2.78334 2.79405 Alpha virt. eigenvalues -- 2.86289 2.87129 2.89478 2.89740 2.93087 Alpha virt. eigenvalues -- 2.98550 2.98812 3.02176 3.07817 3.08257 Alpha virt. eigenvalues -- 3.12344 3.13324 3.15930 3.17766 3.20345 Alpha virt. eigenvalues -- 3.22064 3.23828 3.27996 3.28906 3.29394 Alpha virt. eigenvalues -- 3.31272 3.32043 3.35469 3.37312 3.37938 Alpha virt. eigenvalues -- 3.38506 3.42319 3.45529 3.48239 3.48369 Alpha virt. eigenvalues -- 3.48757 3.51672 3.55420 3.57092 3.57895 Alpha virt. eigenvalues -- 3.58295 3.59958 3.61884 3.62843 3.63846 Alpha virt. eigenvalues -- 3.67480 3.68857 3.69824 3.74120 3.76623 Alpha virt. eigenvalues -- 3.77281 3.77932 3.83745 3.88881 3.90088 Alpha virt. eigenvalues -- 3.93117 3.93719 3.94653 3.97654 4.04584 Alpha virt. eigenvalues -- 4.07145 4.12341 4.16281 4.21055 4.32117 Alpha virt. eigenvalues -- 4.41235 4.52709 4.58752 4.66648 4.82603 Alpha virt. eigenvalues -- 4.93323 5.19466 5.29888 5.52151 6.15722 Alpha virt. eigenvalues -- 6.83032 6.88469 7.05211 7.23645 7.28795 Alpha virt. eigenvalues -- 23.75112 24.02417 24.07309 24.09277 24.16455 Alpha virt. eigenvalues -- 24.20005 24.24268 24.27073 50.16457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.897890 -0.398406 0.169791 -0.215198 -0.026192 -0.010366 2 C -0.398406 6.162975 -0.916811 -0.043590 0.043072 0.013503 3 C 0.169791 -0.916811 6.698870 0.169940 -0.135299 -0.344527 4 C -0.215198 -0.043590 0.169940 6.416842 0.170877 0.001053 5 C -0.026192 0.043072 -0.135299 0.170877 5.514493 0.462110 6 C -0.010366 0.013503 -0.344527 0.001053 0.462110 4.996688 7 C -0.039077 0.137798 0.000098 -0.180261 0.181274 0.347313 8 C 0.045308 0.594332 -0.408065 -1.075606 -0.306196 0.309610 9 H -0.003476 0.008806 0.011855 0.014004 0.001536 -0.002042 10 H 0.001082 0.000931 0.019691 0.000477 0.004036 -0.024476 11 H 0.000062 0.001703 0.003874 0.010135 -0.032807 0.384586 12 H 0.000146 0.003728 0.014769 -0.035064 0.387931 -0.030879 13 H 0.001868 -0.005294 -0.010683 0.403366 -0.045305 0.009725 14 O -0.006936 0.258860 -0.033900 0.068242 0.052639 -0.009269 15 H 0.425008 -0.040757 -0.015330 -0.007172 0.001091 -0.000374 16 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 17 H 0.386994 -0.014684 0.004891 0.018591 0.000931 -0.000451 7 8 9 10 11 12 1 C -0.039077 0.045308 -0.003476 0.001082 0.000062 0.000146 2 C 0.137798 0.594332 0.008806 0.000931 0.001703 0.003728 3 C 0.000098 -0.408065 0.011855 0.019691 0.003874 0.014769 4 C -0.180261 -1.075606 0.014004 0.000477 0.010135 -0.035064 5 C 0.181274 -0.306196 0.001536 0.004036 -0.032807 0.387931 6 C 0.347313 0.309610 -0.002042 -0.024476 0.384586 -0.030879 7 C 5.800155 -0.210511 -0.012694 0.352425 -0.030383 0.013014 8 C -0.210511 7.666741 0.312876 -0.009011 0.006492 -0.009387 9 H -0.012694 0.312876 0.538784 -0.004494 -0.000311 0.000085 10 H 0.352425 -0.009011 -0.004494 0.537213 -0.004704 -0.000260 11 H -0.030383 0.006492 -0.000311 -0.004704 0.537126 -0.004729 12 H 0.013014 -0.009387 0.000085 -0.000260 -0.004729 0.535196 13 H -0.003411 -0.003783 -0.000282 0.000063 -0.000235 -0.004160 14 O -0.001822 -0.171802 0.000572 0.000016 0.000004 0.000194 15 H 0.006405 0.012982 0.000323 -0.000001 0.000000 0.000000 16 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 17 H -0.000246 -0.029522 -0.001592 0.000006 0.000000 0.000000 13 14 15 16 17 1 C 0.001868 -0.006936 0.425008 0.386994 0.386994 2 C -0.005294 0.258860 -0.040757 -0.014684 -0.014684 3 C -0.010683 -0.033900 -0.015330 0.004891 0.004891 4 C 0.403366 0.068242 -0.007172 0.018591 0.018591 5 C -0.045305 0.052639 0.001091 0.000931 0.000931 6 C 0.009725 -0.009269 -0.000374 -0.000451 -0.000451 7 C -0.003411 -0.001822 0.006405 -0.000246 -0.000246 8 C -0.003783 -0.171802 0.012982 -0.029522 -0.029522 9 H -0.000282 0.000572 0.000323 -0.001592 -0.001592 10 H 0.000063 0.000016 -0.000001 0.000006 0.000006 11 H -0.000235 0.000004 0.000000 0.000000 0.000000 12 H -0.004160 0.000194 0.000000 0.000000 0.000000 13 H 0.486834 0.005211 -0.000002 0.000015 0.000015 14 O 0.005211 8.251030 0.001334 0.001929 0.001929 15 H -0.000002 0.001334 0.466269 -0.018196 -0.018196 16 H 0.000015 0.001929 -0.018196 0.510828 -0.034596 17 H 0.000015 0.001929 -0.018196 -0.034596 0.510828 Mulliken charges: 1 1 C -0.615491 2 C 0.208517 3 C 0.765946 4 C 0.264773 5 C -0.275123 6 C -0.101755 7 C -0.359832 8 C -0.694934 9 H 0.137641 10 H 0.127002 11 H 0.129188 12 H 0.129419 13 H 0.166058 14 O -0.418230 15 H 0.186617 16 H 0.175101 17 H 0.175101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078671 2 C 0.208517 3 C 0.765946 4 C 0.430831 5 C -0.145704 6 C 0.027433 7 C -0.232829 8 C -0.557292 14 O -0.418230 APT charges: 1 1 C -0.150791 2 C 0.992244 3 C -0.258276 4 C -0.029147 5 C -0.068158 6 C -0.002373 7 C -0.086522 8 C -0.016105 9 H 0.055219 10 H 0.047261 11 H 0.048601 12 H 0.042915 13 H 0.092899 14 O -0.759517 15 H 0.031522 16 H 0.030114 17 H 0.030114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059040 2 C 0.992244 3 C -0.258276 4 C 0.063752 5 C -0.025243 6 C 0.046227 7 C -0.039261 8 C 0.039114 14 O -0.759517 Electronic spatial extent (au): = 1226.0346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8820 Y= 2.4671 Z= 0.0000 Tot= 3.1030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1346 YY= -54.6138 ZZ= -56.0123 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4523 YY= -2.0269 ZZ= -3.4254 XY= 5.5758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6855 YYY= 26.4467 ZZZ= 0.0000 XYY= -11.0888 XXY= 1.2876 XXZ= 0.0000 XZZ= -2.0287 YZZ= -9.7042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.0587 YYYY= -1078.0119 ZZZZ= -69.5141 XXXY= -97.3926 XXXZ= 0.0000 YYYX= -63.6077 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -249.0353 XXZZ= -98.4481 YYZZ= -205.8618 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.5885 N-N= 4.028381534941D+02 E-N=-1.701303491581D+03 KE= 3.833963383298D+02 Symmetry A' KE= 3.714938449250D+02 Symmetry A" KE= 1.190249340476D+01 Exact polarizability: 101.101 4.557 120.654 0.000 0.000 56.126 Approx polarizability: 134.286 -3.971 145.723 0.000 0.000 76.739 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.4553 -0.0007 -0.0006 0.0003 6.2410 15.0057 Low frequencies --- 53.7651 154.7293 197.0275 Diagonal vibrational polarizability: 3.2016781 9.1080101 40.4342180 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 -- 53.6834 154.7025 197.0267 Red. masses -- 4.0856 4.2998 1.0377 Frc consts -- 0.0069 0.0606 0.0237 IR Inten -- 3.7676 0.0004 0.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.00 0.00 -0.12 0.00 0.00 -0.01 2 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.28 0.00 0.00 0.02 4 6 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 0.00 5 6 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 0.00 7 6 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.02 8 6 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 0.02 9 1 0.00 0.00 -0.26 0.00 0.00 0.30 0.00 0.00 0.01 10 1 0.00 0.00 -0.28 0.00 0.00 -0.17 0.00 0.00 0.02 11 1 0.00 0.00 0.02 0.00 0.00 -0.53 0.00 0.00 -0.01 12 1 0.00 0.00 0.30 0.00 0.00 -0.15 0.00 0.00 -0.03 13 1 0.00 0.00 0.25 0.00 0.00 0.30 0.00 0.00 -0.01 14 8 0.00 0.00 -0.28 0.00 0.00 -0.17 0.00 0.00 -0.03 15 1 0.00 0.00 0.41 0.00 0.00 -0.34 0.00 0.00 0.52 16 1 0.15 0.11 0.33 -0.07 -0.16 -0.10 -0.22 0.45 -0.34 17 1 -0.15 -0.11 0.33 0.07 0.16 -0.10 0.22 -0.45 -0.34 4 5 6 A' A' A" Frequencies -- 229.9287 371.2591 408.2180 Red. masses -- 4.0115 4.2746 2.8561 Frc consts -- 0.1250 0.3471 0.2804 IR Inten -- 5.5289 0.6707 0.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.26 0.00 0.05 0.29 0.00 0.00 0.00 0.01 2 6 0.04 -0.02 0.00 0.08 0.08 0.00 0.00 0.00 -0.07 3 6 0.17 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 -0.07 4 6 0.14 0.08 0.00 -0.05 -0.13 0.00 0.00 0.00 0.23 5 6 -0.02 0.13 0.00 -0.02 -0.17 0.00 0.00 0.00 -0.16 6 6 -0.12 0.03 0.00 -0.03 -0.19 0.00 0.00 0.00 -0.06 7 6 -0.07 -0.11 0.00 -0.06 -0.10 0.00 0.00 0.00 0.22 8 6 0.09 -0.14 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.16 9 1 0.13 -0.22 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.35 10 1 -0.16 -0.21 0.00 -0.01 -0.04 0.00 0.00 0.00 0.52 11 1 -0.23 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.12 12 1 -0.06 0.25 0.00 -0.02 -0.16 0.00 0.00 0.00 -0.32 13 1 0.24 0.17 0.00 -0.14 -0.22 0.00 0.00 0.00 0.55 14 8 -0.11 -0.19 0.00 0.17 0.17 0.00 0.00 0.00 0.02 15 1 -0.28 0.27 0.00 -0.24 0.30 0.00 0.00 0.00 0.07 16 1 0.02 0.36 0.00 0.16 0.44 0.00 0.08 0.04 0.04 17 1 0.02 0.36 0.00 0.16 0.44 0.00 -0.08 -0.04 0.04 7 8 9 A" A' A" Frequencies -- 429.6573 466.6634 598.6010 Red. masses -- 3.2603 4.5551 2.3236 Frc consts -- 0.3546 0.5845 0.4906 IR Inten -- 0.3139 0.8275 14.5962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.10 -0.09 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.19 -0.14 0.21 0.00 0.00 0.00 0.26 3 6 0.00 0.00 0.24 0.14 0.04 0.00 0.00 0.00 -0.14 4 6 0.00 0.00 -0.01 0.20 -0.02 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.19 0.08 -0.01 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.20 -0.06 -0.13 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 -0.05 -0.04 -0.14 0.00 0.00 0.00 0.07 8 6 0.00 0.00 -0.17 0.07 -0.13 0.00 0.00 0.00 -0.06 9 1 0.00 0.00 -0.45 0.13 -0.32 0.00 0.00 0.00 0.13 10 1 0.00 0.00 -0.15 -0.06 -0.16 0.00 0.00 0.00 0.34 11 1 0.00 0.00 0.43 -0.14 -0.11 0.00 0.00 0.00 -0.05 12 1 0.00 0.00 -0.46 0.03 0.15 0.00 0.00 0.00 0.33 13 1 0.00 0.00 -0.13 0.20 -0.02 0.00 0.00 0.00 0.17 14 8 0.00 0.00 -0.08 -0.10 0.27 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.22 0.34 -0.10 0.00 0.00 0.00 -0.30 16 1 -0.19 -0.13 -0.07 -0.25 -0.33 0.01 -0.44 -0.20 -0.15 17 1 0.19 0.13 -0.07 -0.25 -0.33 -0.01 0.44 0.20 -0.15 10 11 12 A' A' A" Frequencies -- 602.5775 631.6250 708.3784 Red. masses -- 4.4179 6.3508 1.8641 Frc consts -- 0.9451 1.4928 0.5511 IR Inten -- 26.9691 1.0041 37.8921 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.08 0.17 0.00 0.01 0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.15 0.00 -0.13 0.05 0.00 0.00 0.00 0.11 4 6 0.04 -0.04 0.00 -0.15 0.28 0.00 0.00 0.00 -0.08 5 6 0.04 -0.07 0.00 0.30 0.19 0.00 0.00 0.00 0.14 6 6 -0.03 -0.14 0.00 0.14 -0.05 0.00 0.00 0.00 -0.08 7 6 -0.11 0.06 0.00 0.16 -0.29 0.00 0.00 0.00 0.15 8 6 -0.12 0.08 0.00 -0.28 -0.17 0.00 0.00 0.00 -0.09 9 1 -0.08 -0.03 0.00 -0.32 -0.01 0.00 0.00 0.00 -0.52 10 1 -0.01 0.17 0.00 0.29 -0.15 0.00 0.00 0.00 -0.15 11 1 0.03 -0.15 0.00 -0.27 0.04 0.00 0.00 0.00 -0.59 12 1 0.00 0.03 0.00 0.35 0.03 0.00 0.00 0.00 -0.13 13 1 -0.08 -0.17 0.00 -0.28 0.14 0.00 0.00 0.00 -0.52 14 8 -0.21 -0.16 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 15 1 0.72 0.04 0.00 0.06 0.01 0.00 0.00 0.00 0.00 16 1 0.17 -0.16 0.01 0.00 -0.02 0.00 0.03 0.01 0.01 17 1 0.17 -0.16 -0.01 0.00 -0.02 0.00 -0.03 -0.01 0.01 13 14 15 A' A" A" Frequencies -- 750.1637 777.8242 870.2682 Red. masses -- 4.8828 1.6590 1.2534 Frc consts -- 1.6189 0.5914 0.5593 IR Inten -- 1.1028 38.9166 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.05 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.04 0.16 0.00 0.00 0.00 -0.17 0.00 0.00 -0.02 4 6 0.19 0.03 0.00 0.00 0.00 0.08 0.00 0.00 0.08 5 6 0.22 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 6 6 -0.05 -0.21 0.00 0.00 0.00 0.11 0.00 0.00 0.01 7 6 -0.19 0.14 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 8 6 -0.16 0.12 0.00 0.00 0.00 0.09 0.00 0.00 -0.07 9 1 -0.12 -0.03 0.00 0.00 0.00 -0.16 0.00 0.00 0.47 10 1 0.02 0.37 0.00 0.00 0.00 -0.63 0.00 0.00 0.46 11 1 -0.04 -0.21 0.00 0.00 0.00 -0.44 0.00 0.00 -0.08 12 1 0.14 0.33 0.00 0.00 0.00 -0.49 0.00 0.00 -0.54 13 1 0.07 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 -0.49 14 8 0.12 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.52 -0.08 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 16 1 -0.12 0.05 -0.01 -0.17 -0.06 -0.05 -0.02 -0.01 -0.01 17 1 -0.12 0.05 0.01 0.17 0.06 -0.05 0.02 0.01 -0.01 16 17 18 A" A' A" Frequencies -- 956.6492 968.1940 1002.0476 Red. masses -- 1.3552 2.0661 1.3761 Frc consts -- 0.7307 1.1411 0.8141 IR Inten -- 2.2826 22.7667 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 -0.10 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.15 -0.07 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 -0.03 -0.04 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.08 0.05 -0.01 0.00 0.00 0.00 -0.09 5 6 0.00 0.00 0.00 0.06 0.04 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.09 -0.03 -0.02 0.00 0.00 0.00 0.05 7 6 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 -0.11 8 6 0.00 0.00 -0.11 0.02 0.01 0.00 0.00 0.00 0.08 9 1 0.00 0.00 0.62 0.00 0.07 0.00 0.00 0.00 -0.47 10 1 0.00 0.00 -0.18 -0.03 0.00 0.00 0.00 0.00 0.57 11 1 0.00 0.00 -0.52 -0.10 0.00 0.00 0.00 0.00 -0.30 12 1 0.00 0.00 -0.02 0.04 0.14 0.00 0.00 0.00 -0.31 13 1 0.00 0.00 0.48 0.06 0.00 0.00 0.00 0.00 0.47 14 8 0.00 0.00 -0.01 -0.08 0.08 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.09 -0.46 -0.08 0.00 0.00 0.00 0.00 16 1 0.13 0.04 0.03 0.42 0.38 -0.05 0.02 0.01 0.01 17 1 -0.13 -0.04 0.03 0.42 0.38 0.05 -0.02 -0.01 0.01 19 20 21 A' A" A" Frequencies -- 1024.7532 1025.6778 1051.2544 Red. masses -- 5.9166 1.3325 1.9211 Frc consts -- 3.6607 0.8259 1.2508 IR Inten -- 0.9007 0.1145 0.8229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.16 2 6 0.01 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 4 6 0.31 -0.25 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 5 6 -0.09 -0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.02 6 6 0.07 0.33 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 7 6 0.08 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.01 8 6 -0.38 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 9 1 -0.44 0.05 0.00 0.00 0.00 0.08 0.00 0.00 0.16 10 1 0.13 0.02 0.00 0.00 0.00 -0.30 0.00 0.00 -0.04 11 1 0.06 0.35 0.00 0.00 0.00 0.58 0.00 0.00 0.03 12 1 -0.11 0.09 0.00 0.00 0.00 -0.63 0.00 0.00 -0.10 13 1 0.38 -0.20 0.00 0.00 0.00 0.36 0.00 0.00 0.21 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 15 1 -0.11 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.34 16 1 0.03 0.04 -0.01 0.09 0.02 0.02 -0.57 -0.13 -0.14 17 1 0.03 0.04 0.01 -0.09 -0.02 0.02 0.57 0.13 -0.14 22 23 24 A' A' A' Frequencies -- 1058.3330 1103.6492 1116.4877 Red. masses -- 2.4068 2.1026 1.5377 Frc consts -- 1.5883 1.5089 1.1293 IR Inten -- 6.2577 1.0159 7.2185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.03 -0.11 0.00 0.00 0.06 0.00 2 6 -0.02 -0.02 0.00 0.09 0.09 0.00 -0.03 -0.04 0.00 3 6 -0.02 -0.06 0.00 0.04 0.20 0.00 -0.05 -0.05 0.00 4 6 -0.04 -0.06 0.00 -0.04 -0.04 0.00 0.03 -0.10 0.00 5 6 0.21 0.00 0.00 -0.03 -0.02 0.00 0.05 0.06 0.00 6 6 0.03 0.17 0.00 -0.02 0.04 0.00 -0.07 -0.01 0.00 7 6 -0.18 0.08 0.00 0.04 -0.10 0.00 0.05 -0.05 0.00 8 6 0.02 -0.07 0.00 0.06 0.04 0.00 0.04 0.09 0.00 9 1 0.10 -0.32 0.00 0.10 -0.03 0.00 -0.07 0.48 0.00 10 1 -0.46 -0.21 0.00 -0.16 -0.33 0.00 -0.01 -0.12 0.00 11 1 -0.01 0.19 0.00 -0.17 0.08 0.00 -0.47 0.08 0.00 12 1 0.33 -0.33 0.00 -0.02 -0.06 0.00 -0.06 0.44 0.00 13 1 -0.31 -0.36 0.00 -0.45 -0.45 0.00 -0.20 -0.35 0.00 14 8 0.01 0.01 0.00 -0.02 -0.04 0.00 0.03 0.00 0.00 15 1 0.14 0.04 0.00 -0.50 -0.10 0.00 0.29 0.05 0.00 16 1 -0.02 -0.05 0.02 0.03 0.15 -0.06 -0.06 -0.10 0.03 17 1 -0.02 -0.05 -0.02 0.03 0.15 0.06 -0.06 -0.10 -0.03 25 26 27 A' A' A' Frequencies -- 1178.7818 1204.2194 1298.7643 Red. masses -- 1.1559 1.1440 3.1000 Frc consts -- 0.9463 0.9774 3.0808 IR Inten -- 0.8740 10.6191 150.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.09 0.00 2 6 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.19 -0.24 0.00 3 6 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.25 0.00 4 6 -0.02 0.00 0.00 0.03 0.02 0.00 0.06 0.07 0.00 5 6 -0.02 0.06 0.00 0.02 -0.03 0.00 -0.06 -0.06 0.00 6 6 0.08 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 7 6 -0.04 -0.02 0.00 -0.04 -0.05 0.00 0.06 -0.06 0.00 8 6 -0.02 0.00 0.00 -0.01 0.07 0.00 0.00 0.03 0.00 9 1 -0.04 0.07 0.00 -0.14 0.51 0.00 0.13 -0.37 0.00 10 1 -0.26 -0.27 0.00 -0.40 -0.45 0.00 -0.16 -0.31 0.00 11 1 0.70 -0.16 0.00 0.02 -0.01 0.00 0.08 -0.03 0.00 12 1 -0.16 0.51 0.00 0.12 -0.34 0.00 -0.01 -0.23 0.00 13 1 -0.14 -0.13 0.00 0.33 0.33 0.00 -0.06 -0.05 0.00 14 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 15 1 0.03 0.00 0.00 -0.01 -0.01 0.00 0.54 0.08 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.22 -0.07 0.19 17 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.22 -0.07 -0.19 28 29 30 A' A' A' Frequencies -- 1330.8981 1350.8070 1392.7175 Red. masses -- 4.1495 1.4510 1.4337 Frc consts -- 4.3305 1.5600 1.6384 IR Inten -- 9.3813 0.5704 69.7248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.16 0.06 0.00 2 6 -0.06 -0.06 0.00 -0.01 -0.01 0.00 -0.06 -0.07 0.00 3 6 0.31 -0.05 0.00 0.06 -0.02 0.00 0.02 0.02 0.00 4 6 -0.11 -0.11 0.00 0.06 0.10 0.00 0.02 0.02 0.00 5 6 -0.09 0.20 0.00 -0.02 -0.03 0.00 -0.02 0.02 0.00 6 6 0.17 -0.04 0.00 -0.10 0.01 0.00 -0.01 0.00 0.00 7 6 -0.16 -0.15 0.00 0.01 0.03 0.00 0.00 -0.02 0.00 8 6 -0.07 0.16 0.00 0.01 -0.10 0.00 0.00 0.01 0.00 9 1 -0.06 0.12 0.00 -0.21 0.58 0.00 -0.01 0.05 0.00 10 1 0.32 0.38 0.00 0.15 0.18 0.00 0.04 0.02 0.00 11 1 -0.16 0.04 0.00 0.31 -0.08 0.00 0.09 -0.03 0.00 12 1 0.14 -0.54 0.00 0.07 -0.33 0.00 0.03 -0.16 0.00 13 1 -0.13 -0.13 0.00 -0.38 -0.35 0.00 -0.08 -0.09 0.00 14 8 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.20 -0.01 0.00 0.13 -0.01 0.00 -0.46 0.07 0.00 16 1 0.13 0.06 0.06 0.08 0.06 0.03 -0.48 -0.25 -0.23 17 1 0.13 0.06 -0.06 0.08 0.06 -0.03 -0.48 -0.25 0.23 31 32 33 A' A" A' Frequencies -- 1475.7253 1484.5014 1495.7373 Red. masses -- 1.0538 1.0460 2.3414 Frc consts -- 1.3521 1.3581 3.0863 IR Inten -- 9.6216 11.7175 17.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.17 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.10 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.13 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.14 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.15 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 0.00 9 1 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.17 0.13 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 -0.25 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.64 0.14 0.00 12 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.21 0.32 0.00 13 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.21 -0.05 0.00 14 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 15 1 0.43 -0.04 0.00 0.00 0.00 0.72 -0.03 0.00 0.00 16 1 -0.28 0.43 -0.37 -0.17 -0.46 0.06 -0.03 -0.02 -0.02 17 1 -0.28 0.43 0.37 0.17 0.46 0.06 -0.03 -0.02 0.02 34 35 36 A' A' A' Frequencies -- 1541.5872 1657.7622 1674.9064 Red. masses -- 2.3392 5.9859 5.8199 Frc consts -- 3.2754 9.6922 9.6194 IR Inten -- 1.2751 8.4956 15.0372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.02 0.05 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00 3 6 -0.05 -0.15 0.00 -0.31 0.06 0.00 0.00 0.22 0.00 4 6 0.12 0.04 0.00 0.22 0.09 0.00 -0.13 -0.27 0.00 5 6 -0.09 0.14 0.00 -0.18 0.06 0.00 -0.03 0.31 0.00 6 6 -0.01 -0.11 0.00 0.37 -0.06 0.00 0.00 -0.15 0.00 7 6 0.12 0.08 0.00 -0.25 -0.05 0.00 0.11 0.25 0.00 8 6 -0.08 0.09 0.00 0.17 -0.13 0.00 0.04 -0.33 0.00 9 1 0.08 -0.48 0.00 0.06 0.31 0.00 -0.18 0.39 0.00 10 1 -0.28 -0.37 0.00 0.05 0.30 0.00 -0.27 -0.14 0.00 11 1 -0.05 -0.12 0.00 -0.47 0.14 0.00 -0.08 -0.15 0.00 12 1 0.09 -0.47 0.00 -0.14 -0.15 0.00 0.18 -0.30 0.00 13 1 -0.22 -0.34 0.00 -0.10 -0.26 0.00 0.32 0.17 0.00 14 8 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 16 1 0.01 0.05 -0.01 0.02 -0.02 0.03 -0.01 -0.02 0.00 17 1 0.01 0.05 0.01 0.02 -0.02 -0.03 -0.01 -0.02 0.00 37 38 39 A' A' A" Frequencies -- 1813.1443 3052.4379 3121.4511 Red. masses -- 11.3703 1.0366 1.1000 Frc consts -- 22.0236 5.6906 6.3146 IR Inten -- 214.8814 1.0993 2.3282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.09 2 6 0.59 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.38 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.01 0.00 0.00 -0.41 0.00 0.00 0.00 0.02 16 1 -0.15 0.04 -0.08 -0.30 0.22 0.52 0.34 -0.25 -0.56 17 1 -0.15 0.04 0.08 -0.30 0.22 -0.52 -0.34 0.25 -0.56 40 41 42 A' A' A' Frequencies -- 3168.7705 3178.2084 3188.8524 Red. masses -- 1.1030 1.0887 1.0893 Frc consts -- 6.5253 6.4793 6.5263 IR Inten -- 5.4439 1.0867 2.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.05 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 -0.06 0.05 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.01 0.00 -0.20 -0.06 0.00 -0.05 -0.01 0.00 10 1 0.02 -0.02 0.00 0.67 -0.62 0.00 0.14 -0.13 0.00 11 1 0.00 0.00 0.00 0.06 0.29 0.00 -0.03 -0.12 0.00 12 1 0.00 0.00 0.00 -0.11 -0.04 0.00 0.40 0.12 0.00 13 1 0.00 0.00 0.00 0.08 -0.08 0.00 -0.63 0.60 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.91 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 0.13 -0.09 -0.23 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.13 -0.09 0.23 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A' A' A' Frequencies -- 3200.5475 3210.8252 3214.3387 Red. masses -- 1.0920 1.0929 1.0973 Frc consts -- 6.5907 6.6383 6.6794 IR Inten -- 1.1915 8.7721 4.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.04 0.02 0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 6 6 -0.02 -0.06 0.00 0.00 -0.03 0.00 -0.01 -0.05 0.00 7 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 8 6 -0.01 0.00 0.00 -0.07 -0.02 0.00 0.04 0.01 0.00 9 1 0.12 0.04 0.00 0.78 0.24 0.00 -0.49 -0.15 0.00 10 1 -0.16 0.14 0.00 0.09 -0.09 0.00 -0.18 0.17 0.00 11 1 0.15 0.66 0.00 0.07 0.32 0.00 0.12 0.55 0.00 12 1 -0.52 -0.17 0.00 0.41 0.13 0.00 0.54 0.17 0.00 13 1 -0.30 0.28 0.00 0.10 -0.10 0.00 0.12 -0.11 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 485.071001472.362851946.24762 X 0.24896 0.96851 0.00000 Y 0.96851 -0.24896 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17856 0.05883 0.04450 Rotational constants (GHZ): 3.72057 1.22574 0.92729 Zero-point vibrational energy 363620.5 (Joules/Mol) 86.90739 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.24 222.58 283.48 330.82 534.16 (Kelvin) 587.33 618.18 671.42 861.25 866.97 908.77 1019.20 1079.32 1119.11 1252.12 1376.40 1393.01 1441.72 1474.39 1475.72 1512.52 1522.70 1587.90 1606.37 1696.00 1732.60 1868.63 1914.86 1943.51 2003.81 2123.24 2135.86 2152.03 2218.00 2385.15 2409.81 2608.71 4391.77 4491.07 4559.15 4572.73 4588.04 4604.87 4619.66 4624.71 Zero-point correction= 0.138496 (Hartree/Particle) Thermal correction to Energy= 0.146249 Thermal correction to Enthalpy= 0.147193 Thermal correction to Gibbs Free Energy= 0.105788 Sum of electronic and zero-point Energies= -384.702589 Sum of electronic and thermal Energies= -384.694836 Sum of electronic and thermal Enthalpies= -384.693892 Sum of electronic and thermal Free Energies= -384.735297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.773 29.441 87.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.721 Vibrational 89.995 23.480 18.161 Vibration 1 0.596 1.976 4.677 Vibration 2 0.620 1.897 2.614 Vibration 3 0.636 1.844 2.161 Vibration 4 0.652 1.795 1.880 Vibration 5 0.743 1.531 1.075 Vibration 6 0.773 1.452 0.933 Vibration 7 0.791 1.406 0.860 Vibration 8 0.824 1.324 0.747 Vibration 9 0.957 1.035 0.452 Vibration 10 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.219330D-48 -48.658903 -112.041264 Total V=0 0.110811D+16 15.044583 34.641434 Vib (Bot) 0.100508D-61 -61.997797 -142.755204 Vib (Bot) 1 0.384936D+01 0.585389 1.347907 Vib (Bot) 2 0.130890D+01 0.116906 0.269186 Vib (Bot) 3 0.101316D+01 0.005680 0.013079 Vib (Bot) 4 0.856633D+00 -0.067205 -0.154745 Vib (Bot) 5 0.489961D+00 -0.309839 -0.713430 Vib (Bot) 6 0.433978D+00 -0.362532 -0.834761 Vib (Bot) 7 0.405638D+00 -0.391861 -0.902294 Vib (Bot) 8 0.362462D+00 -0.440738 -1.014837 Vib (Bot) 9 0.249807D+00 -0.602396 -1.387067 Vib (Bot) 10 0.247145D+00 -0.607049 -1.397782 Vib (V=0) 0.507795D+02 1.705689 3.927493 Vib (V=0) 1 0.438170D+01 0.641642 1.477436 Vib (V=0) 2 0.190115D+01 0.279016 0.642458 Vib (V=0) 3 0.162982D+01 0.212141 0.488472 Vib (V=0) 4 0.149188D+01 0.173733 0.400035 Vib (V=0) 5 0.120004D+01 0.079197 0.182358 Vib (V=0) 6 0.116207D+01 0.065232 0.150203 Vib (V=0) 7 0.114385D+01 0.058369 0.134399 Vib (V=0) 8 0.111756D+01 0.048270 0.111146 Vib (V=0) 9 0.105893D+01 0.024868 0.057260 Vib (V=0) 10 0.105775D+01 0.024381 0.056140 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.422042D+06 5.625356 12.952860 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008031 0.000000000 0.000018714 2 6 -0.000045553 0.000000000 0.000001456 3 6 0.000007039 0.000000000 -0.000035425 4 6 -0.000077774 0.000000000 -0.000084820 5 6 -0.000024159 0.000000000 0.000060271 6 6 0.000037717 0.000000000 0.000006828 7 6 0.000073368 0.000000000 0.000053540 8 6 -0.000096079 0.000000000 -0.000019721 9 1 0.000032108 0.000000000 0.000011108 10 1 -0.000008087 0.000000000 0.000013947 11 1 -0.000018066 0.000000000 0.000015425 12 1 -0.000029453 0.000000000 -0.000001909 13 1 0.000009335 0.000000000 0.000019961 14 8 0.000056339 0.000000000 -0.000026503 15 1 0.000036218 0.000000000 -0.000012147 16 1 0.000027539 -0.000004019 -0.000010362 17 1 0.000027539 0.000004019 -0.000010362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096079 RMS 0.000031632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075456 RMS 0.000017272 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00157 0.00527 0.01587 0.01705 0.01802 Eigenvalues --- 0.02148 0.02412 0.02549 0.02719 0.02837 Eigenvalues --- 0.02868 0.03450 0.05460 0.05545 0.10724 Eigenvalues --- 0.11109 0.11611 0.12124 0.12306 0.12532 Eigenvalues --- 0.13067 0.13156 0.18691 0.19235 0.19619 Eigenvalues --- 0.20505 0.22244 0.26030 0.28466 0.33377 Eigenvalues --- 0.33928 0.34519 0.34863 0.35372 0.35726 Eigenvalues --- 0.36126 0.36307 0.36762 0.37860 0.42758 Eigenvalues --- 0.44093 0.48096 0.48167 0.52561 0.87412 Angle between quadratic step and forces= 38.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011510 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.76D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85462 -0.00003 0.00000 -0.00012 -0.00012 2.85450 R2 2.05339 -0.00002 0.00000 -0.00006 -0.00006 2.05333 R3 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 R4 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 R5 2.83428 -0.00004 0.00000 -0.00006 -0.00006 2.83422 R6 2.28264 -0.00005 0.00000 -0.00007 -0.00007 2.28258 R7 2.63468 -0.00001 0.00000 -0.00002 -0.00002 2.63466 R8 2.63187 -0.00002 0.00000 -0.00008 -0.00008 2.63179 R9 2.61619 0.00004 0.00000 0.00008 0.00008 2.61628 R10 2.04597 -0.00001 0.00000 -0.00003 -0.00003 2.04594 R11 2.62872 0.00004 0.00000 0.00011 0.00011 2.62883 R12 2.04622 -0.00001 0.00000 -0.00002 -0.00002 2.04620 R13 2.62249 0.00000 0.00000 -0.00003 -0.00003 2.62246 R14 2.04678 0.00000 0.00000 -0.00002 -0.00002 2.04676 R15 2.62422 0.00008 0.00000 0.00019 0.00019 2.62441 R16 2.04587 -0.00001 0.00000 -0.00002 -0.00002 2.04585 R17 2.04634 0.00000 0.00000 -0.00001 -0.00001 2.04633 A1 1.89686 0.00000 0.00000 0.00013 0.00013 1.89699 A2 1.92779 0.00000 0.00000 -0.00003 -0.00003 1.92776 A3 1.92779 0.00000 0.00000 -0.00003 -0.00003 1.92776 A4 1.91600 0.00000 0.00000 0.00005 0.00005 1.91605 A5 1.91600 0.00000 0.00000 0.00005 0.00005 1.91605 A6 1.87947 -0.00001 0.00000 -0.00016 -0.00016 1.87930 A7 2.06972 -0.00002 0.00000 -0.00013 -0.00013 2.06959 A8 2.11037 0.00003 0.00000 0.00016 0.00016 2.11053 A9 2.10310 -0.00001 0.00000 -0.00003 -0.00003 2.10307 A10 2.06438 -0.00002 0.00000 -0.00009 -0.00009 2.06429 A11 2.13317 0.00003 0.00000 0.00015 0.00015 2.13332 A12 2.08564 0.00000 0.00000 -0.00006 -0.00006 2.08558 A13 2.09884 0.00001 0.00000 0.00006 0.00006 2.09890 A14 2.06588 0.00003 0.00000 0.00032 0.00032 2.06620 A15 2.11847 -0.00004 0.00000 -0.00038 -0.00038 2.11809 A16 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A17 2.09486 -0.00001 0.00000 -0.00008 -0.00008 2.09477 A18 2.09394 0.00001 0.00000 0.00006 0.00006 2.09400 A19 2.09581 -0.00002 0.00000 -0.00009 -0.00009 2.09573 A20 2.09458 0.00001 0.00000 0.00005 0.00005 2.09463 A21 2.09279 0.00001 0.00000 0.00003 0.00003 2.09282 A22 2.09293 0.00000 0.00000 0.00002 0.00002 2.09295 A23 2.09724 0.00001 0.00000 0.00012 0.00012 2.09736 A24 2.09302 -0.00001 0.00000 -0.00014 -0.00014 2.09288 A25 2.09876 0.00001 0.00000 0.00005 0.00005 2.09881 A26 2.10023 0.00002 0.00000 0.00019 0.00019 2.10042 A27 2.08419 -0.00003 0.00000 -0.00024 -0.00024 2.08395 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03867 0.00001 0.00000 0.00012 0.00012 -1.03855 D4 2.10292 0.00001 0.00000 0.00012 0.00012 2.10304 D5 1.03867 -0.00001 0.00000 -0.00012 -0.00012 1.03855 D6 -2.10292 -0.00001 0.00000 -0.00012 -0.00012 -2.10304 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-4.885346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5106 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2079 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3927 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3844 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3878 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3887 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6822 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4541 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4541 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.779 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.779 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5861 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.915 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.4988 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2801 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.2216 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4983 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2546 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.366 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.3793 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9995 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0264 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9741 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0813 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0107 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.908 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9159 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1629 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9212 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2502 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.3345 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4153 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.5114 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.4886 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.5114 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.4886 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 1 hours 25 minutes 16.9 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:00:09 2017.