Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124355/Gau-3130.inp" -scrdir="/scratch/webmo-13362/124355/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3131. 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 16-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; ------------------- 11. Methyl benzoate ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 O 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.43491 B2 1.34988 B3 1.489 B4 1.39585 B5 1.38668 B6 1.39133 B7 1.39085 B8 1.39611 B9 1.07946 B10 1.08171 B11 1.08202 B12 1.08162 B13 1.08056 B14 1.2081 B15 1.08574 B16 1.08868 B17 1.08868 A1 115.58998 A2 112.53711 A3 117.90093 A4 120.17378 A5 119.99183 A6 120.0432 A7 119.68451 A8 119.57879 A9 119.82318 A10 120.00826 A11 120.08842 A12 121.20084 A13 124.51438 A14 105.64613 A15 110.56715 A16 110.56715 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 -60.33771 D15 60.33771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 estimate D2E/DX2 ! ! R2 R(1,16) 1.0857 estimate D2E/DX2 ! ! R3 R(1,17) 1.0887 estimate D2E/DX2 ! ! R4 R(1,18) 1.0887 estimate D2E/DX2 ! ! R5 R(2,3) 1.3499 estimate D2E/DX2 ! ! R6 R(3,4) 1.489 estimate D2E/DX2 ! ! R7 R(3,15) 1.2081 estimate D2E/DX2 ! ! R8 R(4,5) 1.3959 estimate D2E/DX2 ! ! R9 R(4,9) 1.3961 estimate D2E/DX2 ! ! R10 R(5,6) 1.3867 estimate D2E/DX2 ! ! R11 R(5,14) 1.0806 estimate D2E/DX2 ! ! R12 R(6,7) 1.3913 estimate D2E/DX2 ! ! R13 R(6,13) 1.0816 estimate D2E/DX2 ! ! R14 R(7,8) 1.3908 estimate D2E/DX2 ! ! R15 R(7,12) 1.082 estimate D2E/DX2 ! ! R16 R(8,9) 1.388 estimate D2E/DX2 ! ! R17 R(8,11) 1.0817 estimate D2E/DX2 ! ! R18 R(9,10) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,16) 105.6461 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.5672 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.5672 estimate D2E/DX2 ! ! A4 A(16,1,17) 110.5748 estimate D2E/DX2 ! ! A5 A(16,1,18) 110.5748 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.8926 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.59 estimate D2E/DX2 ! ! A8 A(2,3,4) 112.5371 estimate D2E/DX2 ! ! A9 A(2,3,15) 122.9485 estimate D2E/DX2 ! ! A10 A(4,3,15) 124.5144 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.9009 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.4146 estimate D2E/DX2 ! ! A13 A(5,4,9) 119.6845 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.1738 estimate D2E/DX2 ! ! A15 A(4,5,14) 118.6254 estimate D2E/DX2 ! ! A16 A(6,5,14) 121.2008 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.9918 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9198 estimate D2E/DX2 ! ! A19 A(7,6,13) 120.0884 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0432 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.0083 estimate D2E/DX2 ! ! A22 A(8,7,12) 119.9485 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.134 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.0428 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.8232 estimate D2E/DX2 ! ! A26 A(4,9,8) 119.9727 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.5788 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.4485 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -60.3377 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 60.3377 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D8 D(15,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(15,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D24 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D30 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D31 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D32 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D33 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 89 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.434910 3 6 0 1.217466 0.000000 2.017960 4 6 0 1.138165 0.000000 3.504846 5 6 0 2.335223 0.000000 4.222797 6 6 0 2.316345 0.000000 5.609351 7 6 0 1.101958 0.000000 6.288377 8 6 0 -0.093406 0.000000 5.577352 9 6 0 -0.078604 0.000000 4.189388 10 1 0 -1.003308 0.000000 3.632462 11 1 0 -1.037540 0.000000 6.105274 12 1 0 1.086918 0.000000 7.370288 13 1 0 3.246384 0.000000 6.161563 14 1 0 3.267025 0.000000 3.675657 15 8 0 2.247968 0.000000 1.387419 16 1 0 -1.045506 0.000000 -0.292818 17 1 0 0.504435 0.885722 -0.382460 18 1 0 0.504435 -0.885722 -0.382460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434910 0.000000 3 C 2.356774 1.349878 0.000000 4 C 3.685019 2.362214 1.488999 0.000000 5 C 4.825483 3.636700 2.471981 1.395851 0.000000 6 C 6.068795 4.774036 3.755746 2.411856 1.386682 7 C 6.384199 4.976993 4.271980 2.783767 2.405735 8 C 5.578134 4.143495 3.793107 2.410819 2.780837 9 C 4.190126 2.755600 2.528814 1.396111 2.414058 10 H 3.768475 2.415753 2.745624 2.145272 3.390322 11 H 6.192807 4.784224 4.668104 3.390564 3.862544 12 H 7.450003 6.034079 5.353921 3.865783 3.385996 13 H 6.964472 5.734131 4.613671 3.391568 2.142201 14 H 4.917714 3.961616 2.636030 2.135702 1.080564 15 O 2.641645 2.248469 1.208104 2.390639 2.836720 16 H 1.085737 2.019437 3.234306 4.380716 5.640932 17 H 1.088684 2.083696 2.656112 4.036987 5.034351 18 H 1.088684 2.083696 2.656112 4.036987 5.034351 6 7 8 9 10 6 C 0.000000 7 C 1.391335 0.000000 8 C 2.409963 1.390846 0.000000 9 C 2.784255 2.408211 1.388043 0.000000 10 H 3.863701 3.389105 2.147212 1.079465 0.000000 11 H 3.390352 2.147319 1.081708 2.142470 2.473050 12 H 2.147648 1.082016 2.146575 3.387708 4.282568 13 H 1.081624 2.148172 3.390501 3.865879 4.945325 14 H 2.154754 3.393203 3.861210 3.384842 4.270552 15 O 4.222486 5.033163 4.799747 3.641973 3.951077 16 H 6.792470 6.922697 5.946881 4.585311 3.925507 17 H 6.322130 6.755858 6.054856 4.693212 4.379199 18 H 6.322130 6.755858 6.054856 4.693212 4.379199 11 12 13 14 15 11 H 0.000000 12 H 2.472566 0.000000 13 H 4.284294 2.474735 0.000000 14 H 4.942907 4.289892 2.485992 0.000000 15 O 5.749149 6.094486 4.877426 2.504897 0.000000 16 H 6.398097 7.954272 7.751088 5.860608 3.697319 17 H 6.727027 7.824890 7.150317 4.988459 2.637591 18 H 6.727027 7.824890 7.150317 4.988459 2.637591 16 17 18 16 H 0.000000 17 H 1.787416 0.000000 18 H 1.787416 1.771444 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.080971 -3.261261 0.000000 2 8 0 -0.256938 -2.086554 0.000000 3 6 0 -0.918801 -0.910073 0.000000 4 6 0 0.000000 0.261645 0.000000 5 6 0 -0.567685 1.536845 0.000000 6 6 0 0.244033 2.661124 0.000000 7 6 0 1.628153 2.519626 0.000000 8 6 0 2.198429 1.251068 0.000000 9 6 0 1.389239 0.123295 0.000000 10 1 0 1.826431 -0.863675 0.000000 11 1 0 3.274529 1.141066 0.000000 12 1 0 2.261781 3.396708 0.000000 13 1 0 -0.200234 3.647297 0.000000 14 1 0 -1.644726 1.624032 0.000000 15 8 0 -2.124538 -0.834482 0.000000 16 1 0 -0.393212 -4.101388 0.000000 17 1 0 -1.713570 -3.284683 0.885722 18 1 0 -1.713570 -3.284683 -0.885722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5437778 0.8426927 0.6837143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.0455362379 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 2.89D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 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') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state 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) = -460.076018013 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.67298 -19.61526 -10.67741 -10.59320 -10.56325 Alpha occ. eigenvalues -- -10.55648 -10.55628 -10.55388 -10.55266 -10.55199 Alpha occ. eigenvalues -- -1.23699 -1.14336 -0.97764 -0.87988 -0.85706 Alpha occ. eigenvalues -- -0.82126 -0.72333 -0.70085 -0.65522 -0.62621 Alpha occ. eigenvalues -- -0.57421 -0.56997 -0.56359 -0.52877 -0.52369 Alpha occ. eigenvalues -- -0.50172 -0.49059 -0.48255 -0.44228 -0.44003 Alpha occ. eigenvalues -- -0.42892 -0.41256 -0.38021 -0.36053 -0.32031 Alpha occ. eigenvalues -- -0.31901 Alpha virt. eigenvalues -- -0.02272 0.00949 0.01046 0.01818 0.02818 Alpha virt. eigenvalues -- 0.03612 0.04425 0.04768 0.05269 0.06735 Alpha virt. eigenvalues -- 0.06771 0.07430 0.08463 0.08528 0.09342 Alpha virt. eigenvalues -- 0.10289 0.10320 0.11551 0.13304 0.13944 Alpha virt. eigenvalues -- 0.14930 0.15014 0.15605 0.16144 0.16376 Alpha virt. eigenvalues -- 0.17102 0.17769 0.18808 0.19777 0.20001 Alpha virt. eigenvalues -- 0.20533 0.20771 0.21884 0.22281 0.22734 Alpha virt. eigenvalues -- 0.23398 0.23871 0.24162 0.24868 0.25062 Alpha virt. eigenvalues -- 0.26088 0.26791 0.27612 0.28252 0.28314 Alpha virt. eigenvalues -- 0.29595 0.31305 0.31633 0.32333 0.33055 Alpha virt. eigenvalues -- 0.34365 0.34577 0.35588 0.36322 0.37521 Alpha virt. eigenvalues -- 0.39568 0.41590 0.45406 0.45546 0.48118 Alpha virt. eigenvalues -- 0.49345 0.49907 0.52584 0.53284 0.54298 Alpha virt. eigenvalues -- 0.55487 0.55589 0.55806 0.55821 0.57456 Alpha virt. eigenvalues -- 0.58535 0.58855 0.61064 0.61572 0.62598 Alpha virt. eigenvalues -- 0.63225 0.64384 0.64923 0.65114 0.67154 Alpha virt. eigenvalues -- 0.67744 0.68755 0.70520 0.70538 0.71444 Alpha virt. eigenvalues -- 0.71884 0.72904 0.74518 0.75779 0.77108 Alpha virt. eigenvalues -- 0.78067 0.79803 0.81072 0.82540 0.83066 Alpha virt. eigenvalues -- 0.83668 0.84587 0.84808 0.86064 0.87530 Alpha virt. eigenvalues -- 0.88410 0.88589 0.89860 0.92185 0.93908 Alpha virt. eigenvalues -- 0.94009 0.97155 1.01226 1.03356 1.04998 Alpha virt. eigenvalues -- 1.07110 1.07242 1.08544 1.12387 1.14689 Alpha virt. eigenvalues -- 1.16003 1.16298 1.17880 1.20947 1.21154 Alpha virt. eigenvalues -- 1.23648 1.23998 1.24490 1.27903 1.28458 Alpha virt. eigenvalues -- 1.29513 1.31391 1.32375 1.35521 1.36961 Alpha virt. eigenvalues -- 1.37088 1.37129 1.38813 1.39321 1.46498 Alpha virt. eigenvalues -- 1.46564 1.49308 1.51084 1.52408 1.55484 Alpha virt. eigenvalues -- 1.55915 1.59609 1.59872 1.61035 1.61898 Alpha virt. eigenvalues -- 1.64065 1.66337 1.67692 1.71860 1.74486 Alpha virt. eigenvalues -- 1.76574 1.79041 1.81666 1.83991 1.89085 Alpha virt. eigenvalues -- 1.89503 1.92608 1.94436 1.96822 2.01679 Alpha virt. eigenvalues -- 2.01895 2.05799 2.12133 2.18774 2.19905 Alpha virt. eigenvalues -- 2.22106 2.23027 2.25961 2.29562 2.32704 Alpha virt. eigenvalues -- 2.36306 2.37058 2.38709 2.40537 2.44656 Alpha virt. eigenvalues -- 2.54281 2.59899 2.61361 2.67511 2.67996 Alpha virt. eigenvalues -- 2.68065 2.70178 2.70675 2.73026 2.75653 Alpha virt. eigenvalues -- 2.77034 2.78028 2.78728 2.83040 2.83178 Alpha virt. eigenvalues -- 2.89180 2.89658 2.89855 2.94990 3.00698 Alpha virt. eigenvalues -- 3.01767 3.03594 3.09848 3.11609 3.13563 Alpha virt. eigenvalues -- 3.15285 3.16827 3.17587 3.19108 3.20617 Alpha virt. eigenvalues -- 3.26579 3.27147 3.28435 3.29661 3.29887 Alpha virt. eigenvalues -- 3.29958 3.31789 3.36455 3.39288 3.42966 Alpha virt. eigenvalues -- 3.43433 3.43660 3.46090 3.47556 3.50620 Alpha virt. eigenvalues -- 3.51633 3.52419 3.57114 3.57884 3.58949 Alpha virt. eigenvalues -- 3.59327 3.60886 3.61617 3.63335 3.65882 Alpha virt. eigenvalues -- 3.69005 3.71117 3.75727 3.77576 3.78374 Alpha virt. eigenvalues -- 3.81790 3.88147 3.89521 3.90152 3.91775 Alpha virt. eigenvalues -- 3.94215 3.95358 3.97329 4.00046 4.05475 Alpha virt. eigenvalues -- 4.08033 4.16369 4.18960 4.20433 4.27384 Alpha virt. eigenvalues -- 4.52349 4.56182 4.64724 4.81866 4.88622 Alpha virt. eigenvalues -- 5.11061 5.18140 5.29391 5.44116 5.56076 Alpha virt. eigenvalues -- 5.91444 6.21259 6.78298 6.90838 6.93164 Alpha virt. eigenvalues -- 7.00573 7.05386 7.10625 7.22125 7.27359 Alpha virt. eigenvalues -- 7.43977 7.49977 23.77546 24.04012 24.08287 Alpha virt. eigenvalues -- 24.08604 24.13953 24.21494 24.22020 24.29105 Alpha virt. eigenvalues -- 50.10621 50.17674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054689 0.162878 0.090373 -0.267665 0.017373 -0.005625 2 O 0.162878 8.355971 0.095935 -0.108405 -0.024425 -0.010482 3 C 0.090373 0.095935 6.759880 -2.036113 0.688204 -0.277723 4 C -0.267665 -0.108405 -2.036113 8.178666 -0.452653 0.281974 5 C 0.017373 -0.024425 0.688204 -0.452653 6.966655 -0.334324 6 C -0.005625 -0.010482 -0.277723 0.281974 -0.334324 5.756070 7 C -0.001064 0.003531 0.066490 -0.255089 -0.020721 0.487324 8 C -0.020453 0.067624 -0.518752 0.587943 0.045155 0.310343 9 C -0.018245 -0.018802 0.396521 -0.375804 -1.062760 -0.261406 10 H 0.000965 0.004620 0.014496 -0.023183 -0.005887 0.000854 11 H 0.000119 0.000128 0.007333 0.009569 0.001942 0.001538 12 H 0.000011 0.000001 0.003159 0.002077 0.011447 -0.035178 13 H 0.000019 0.000049 0.005564 0.013549 -0.023439 0.371844 14 H 0.000573 0.000840 0.012736 -0.023406 0.402470 -0.056618 15 O -0.028559 -0.088072 0.389214 -0.064103 -0.039521 0.034713 16 H 0.393827 -0.060411 0.009882 0.027311 0.003391 0.000911 17 H 0.430116 -0.037309 -0.002126 0.000606 -0.004153 -0.000965 18 H 0.430116 -0.037309 -0.002126 0.000606 -0.004153 -0.000965 7 8 9 10 11 12 1 C -0.001064 -0.020453 -0.018245 0.000965 0.000119 0.000011 2 O 0.003531 0.067624 -0.018802 0.004620 0.000128 0.000001 3 C 0.066490 -0.518752 0.396521 0.014496 0.007333 0.003159 4 C -0.255089 0.587943 -0.375804 -0.023183 0.009569 0.002077 5 C -0.020721 0.045155 -1.062760 -0.005887 0.001942 0.011447 6 C 0.487324 0.310343 -0.261406 0.000854 0.001538 -0.035178 7 C 4.909328 0.509490 0.047473 0.003523 -0.021539 0.388974 8 C 0.509490 7.006480 -2.061223 -0.035277 0.357715 -0.031841 9 C 0.047473 -2.061223 9.197800 0.390069 -0.012025 0.005278 10 H 0.003523 -0.035277 0.390069 0.500608 -0.004306 -0.000252 11 H -0.021539 0.357715 -0.012025 -0.004306 0.536544 -0.004603 12 H 0.388974 -0.031841 0.005278 -0.000252 -0.004603 0.536529 13 H -0.027088 0.006830 -0.002353 0.000060 -0.000256 -0.004566 14 H 0.010964 -0.007446 0.008705 -0.000260 0.000065 -0.000239 15 O -0.003793 0.034599 -0.024708 0.000272 -0.000008 0.000002 16 H -0.000186 0.001084 -0.006265 0.000103 0.000000 0.000000 17 H 0.000161 -0.001396 0.002537 -0.000042 0.000000 0.000000 18 H 0.000161 -0.001396 0.002537 -0.000042 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000019 0.000573 -0.028559 0.393827 0.430116 0.430116 2 O 0.000049 0.000840 -0.088072 -0.060411 -0.037309 -0.037309 3 C 0.005564 0.012736 0.389214 0.009882 -0.002126 -0.002126 4 C 0.013549 -0.023406 -0.064103 0.027311 0.000606 0.000606 5 C -0.023439 0.402470 -0.039521 0.003391 -0.004153 -0.004153 6 C 0.371844 -0.056618 0.034713 0.000911 -0.000965 -0.000965 7 C -0.027088 0.010964 -0.003793 -0.000186 0.000161 0.000161 8 C 0.006830 -0.007446 0.034599 0.001084 -0.001396 -0.001396 9 C -0.002353 0.008705 -0.024708 -0.006265 0.002537 0.002537 10 H 0.000060 -0.000260 0.000272 0.000103 -0.000042 -0.000042 11 H -0.000256 0.000065 -0.000008 0.000000 0.000000 0.000000 12 H -0.004566 -0.000239 0.000002 0.000000 0.000000 0.000000 13 H 0.534546 -0.003970 0.000026 0.000000 0.000000 0.000000 14 H -0.003970 0.488958 0.005418 -0.000002 0.000010 0.000010 15 O 0.000026 0.005418 8.269224 0.003552 -0.007726 -0.007726 16 H 0.000000 -0.000002 0.003552 0.517567 -0.024740 -0.024740 17 H 0.000000 0.000010 -0.007726 -0.024740 0.508018 -0.032649 18 H 0.000000 0.000010 -0.007726 -0.024740 -0.032649 0.508018 Mulliken charges: 1 1 C -0.239448 2 O -0.306362 3 C 0.297052 4 C 0.504119 5 C -0.164602 6 C -0.262283 7 C -0.097940 8 C -0.249478 9 C -0.207328 10 H 0.153679 11 H 0.127783 12 H 0.129201 13 H 0.129185 14 H 0.161194 15 O -0.472805 16 H 0.158717 17 H 0.169658 18 H 0.169658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258585 2 O -0.306362 3 C 0.297052 4 C 0.504119 5 C -0.003408 6 C -0.133099 7 C 0.031261 8 C -0.121694 9 C -0.053648 15 O -0.472805 Electronic spatial extent (au): = 1618.4753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9304 Y= -0.2551 Z= 0.0000 Tot= 1.9472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3856 YY= -44.9189 ZZ= -61.2146 XY= 1.8758 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2126 YY= 10.2541 ZZ= -6.0416 XY= 1.8758 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8608 YYY= -26.7019 ZZZ= 0.0000 XYY= -9.7020 XXY= 3.2097 XXZ= 0.0000 XZZ= -8.6205 YZZ= -12.5556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -694.0326 YYYY= -1191.1262 ZZZZ= -73.1321 XXXY= -246.8941 XXXZ= 0.0000 YYYX= -199.8747 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -314.9359 XXZZ= -135.2497 YYZZ= -258.8549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -85.1950 N-N= 4.900455362379D+02 E-N=-2.053642595784D+03 KE= 4.583439251606D+02 Symmetry A' KE= 4.417403126102D+02 Symmetry A" KE= 1.660361255040D+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 0.001203443 0.000000000 0.004235656 2 8 0.005145625 0.000000000 -0.000985819 3 6 0.001345502 0.000000000 -0.009460957 4 6 0.000559814 0.000000000 0.005472392 5 6 -0.003081168 0.000000000 -0.001284061 6 6 -0.001963033 0.000000000 -0.000529281 7 6 -0.000026321 0.000000000 -0.002779208 8 6 0.002198766 0.000000000 -0.000247316 9 6 0.003012355 0.000000000 -0.001350389 10 1 -0.001138300 0.000000000 -0.000970017 11 1 -0.000538832 0.000000000 0.000154006 12 1 0.000034457 0.000000000 0.000693525 13 1 0.000509198 0.000000000 0.000265062 14 1 0.001150693 0.000000000 -0.000841582 15 8 -0.008980407 0.000000000 0.005369419 16 1 -0.000230408 0.000000000 0.000315560 17 1 0.000399309 0.000527857 0.000971505 18 1 0.000399309 -0.000527857 0.000971505 ------------------------------------------------------------------- Cartesian Forces: Max 0.009460957 RMS 0.002453278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010460671 RMS 0.002052081 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00911 0.01230 0.01381 0.01767 0.02153 Eigenvalues --- 0.02190 0.02203 0.02207 0.02219 0.02223 Eigenvalues --- 0.02231 0.02239 0.02355 0.10179 0.10627 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23481 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.33559 0.34965 0.34965 0.35310 0.35752 Eigenvalues --- 0.35789 0.35799 0.35926 0.36059 0.40292 Eigenvalues --- 0.42465 0.42824 0.46550 0.46746 0.47286 Eigenvalues --- 0.47792 0.55047 1.00854 RFO step: Lambda=-7.16404019D-04 EMin= 9.11468124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02158664 RMS(Int)= 0.00017819 Iteration 2 RMS(Cart)= 0.00026414 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000965 ClnCor: largest displacement from symmetrization is 1.29D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71159 -0.00649 0.00000 -0.01607 -0.01607 2.69551 R2 2.05175 0.00013 0.00000 0.00037 0.00037 2.05212 R3 2.05732 0.00028 0.00000 0.00079 0.00079 2.05811 R4 2.05732 0.00028 0.00000 0.00079 0.00079 2.05811 R5 2.55090 -0.00864 0.00000 -0.01568 -0.01568 2.53522 R6 2.81380 -0.00145 0.00000 -0.00430 -0.00430 2.80950 R7 2.28299 -0.01046 0.00000 -0.01036 -0.01036 2.27262 R8 2.63778 -0.00372 0.00000 -0.00818 -0.00818 2.62960 R9 2.63827 -0.00381 0.00000 -0.00839 -0.00839 2.62988 R10 2.62045 -0.00128 0.00000 -0.00266 -0.00266 2.61779 R11 2.04197 0.00142 0.00000 0.00393 0.00393 2.04590 R12 2.62924 -0.00146 0.00000 -0.00293 -0.00294 2.62630 R13 2.04397 0.00057 0.00000 0.00159 0.00159 2.04556 R14 2.62832 -0.00149 0.00000 -0.00299 -0.00300 2.62532 R15 2.04471 0.00069 0.00000 0.00194 0.00194 2.04665 R16 2.62302 -0.00117 0.00000 -0.00244 -0.00244 2.62058 R17 2.04413 0.00055 0.00000 0.00153 0.00153 2.04566 R18 2.03989 0.00148 0.00000 0.00409 0.00409 2.04398 A1 1.84387 0.00009 0.00000 0.00127 0.00126 1.84514 A2 1.92976 -0.00143 0.00000 -0.00925 -0.00928 1.92048 A3 1.92976 -0.00143 0.00000 -0.00925 -0.00928 1.92048 A4 1.92989 0.00084 0.00000 0.00593 0.00592 1.93582 A5 1.92989 0.00084 0.00000 0.00593 0.00592 1.93582 A6 1.90053 0.00103 0.00000 0.00513 0.00508 1.90561 A7 2.01743 -0.00659 0.00000 -0.02627 -0.02627 1.99116 A8 1.96414 0.00098 0.00000 0.00392 0.00392 1.96807 A9 2.14586 -0.00061 0.00000 -0.00243 -0.00243 2.14343 A10 2.17319 -0.00037 0.00000 -0.00150 -0.00150 2.17169 A11 2.05776 -0.00100 0.00000 -0.00378 -0.00378 2.05398 A12 2.13654 -0.00133 0.00000 -0.00510 -0.00510 2.13143 A13 2.08889 0.00234 0.00000 0.00888 0.00888 2.09777 A14 2.09743 -0.00091 0.00000 -0.00431 -0.00430 2.09313 A15 2.07040 0.00032 0.00000 0.00127 0.00127 2.07167 A16 2.11535 0.00060 0.00000 0.00304 0.00303 2.11839 A17 2.09425 -0.00036 0.00000 -0.00108 -0.00109 2.09317 A18 2.09299 0.00015 0.00000 0.00038 0.00038 2.09338 A19 2.09594 0.00020 0.00000 0.00070 0.00070 2.09664 A20 2.09515 0.00023 0.00000 0.00194 0.00193 2.09708 A21 2.09454 -0.00015 0.00000 -0.00120 -0.00119 2.09335 A22 2.09350 -0.00008 0.00000 -0.00074 -0.00074 2.09276 A23 2.09673 -0.00031 0.00000 -0.00084 -0.00085 2.09589 A24 2.09514 0.00029 0.00000 0.00128 0.00128 2.09642 A25 2.09131 0.00002 0.00000 -0.00044 -0.00043 2.09088 A26 2.09392 -0.00098 0.00000 -0.00458 -0.00458 2.08934 A27 2.08704 0.00024 0.00000 0.00073 0.00072 2.08777 A28 2.10222 0.00074 0.00000 0.00386 0.00385 2.10608 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05309 0.00029 0.00000 0.00288 0.00284 -1.05025 D3 1.05309 -0.00029 0.00000 -0.00288 -0.00284 1.05025 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010461 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.073224 0.001800 NO RMS Displacement 0.021633 0.001200 NO Predicted change in Energy=-3.589088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016962 0.000000 0.017307 2 8 0 -0.016687 0.000000 1.443315 3 6 0 1.194840 0.000000 2.019542 4 6 0 1.125459 0.000000 3.504647 5 6 0 2.326168 0.000000 4.207947 6 6 0 2.315729 0.000000 5.593181 7 6 0 1.106101 0.000000 6.277497 8 6 0 -0.092786 0.000000 5.575564 9 6 0 -0.086419 0.000000 4.188825 10 1 0 -1.014213 0.000000 3.632838 11 1 0 -1.034633 0.000000 6.109201 12 1 0 1.097743 0.000000 7.360505 13 1 0 3.249623 0.000000 6.140515 14 1 0 3.254731 0.000000 3.651269 15 8 0 2.217446 0.000000 1.386637 16 1 0 -1.021131 0.000000 -0.301462 17 1 0 0.534512 0.887667 -0.343712 18 1 0 0.534512 -0.887667 -0.343712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426405 0.000000 3 C 2.323002 1.341578 0.000000 4 C 3.659276 2.356604 1.486725 0.000000 5 C 4.784757 3.623832 2.463539 1.391523 0.000000 6 C 6.031144 4.760415 3.745303 2.403897 1.385273 7 C 6.354227 4.962858 4.258880 2.772918 2.402416 8 C 5.559340 4.132949 3.781967 2.402669 2.778798 9 C 4.172799 2.746395 2.519408 1.391671 2.412663 10 H 3.759706 2.406049 2.735442 2.143509 3.389528 11 H 6.181991 4.775636 4.657881 3.383740 3.861314 12 H 7.422307 6.021220 5.341846 3.855958 3.383437 13 H 6.924144 5.721229 4.604841 3.385244 2.141865 14 H 4.867117 3.946800 2.627867 2.134315 1.082645 15 O 2.591755 2.234852 1.202619 2.382940 2.823405 16 H 1.085933 2.013245 3.208984 4.369703 5.615975 17 H 1.089103 2.070082 2.609397 3.993374 4.971477 18 H 1.089103 2.070082 2.609397 3.993374 4.971477 6 7 8 9 10 6 C 0.000000 7 C 1.389780 0.000000 8 C 2.408580 1.389259 0.000000 9 C 2.782541 2.405131 1.386753 0.000000 10 H 3.864125 3.389683 2.150165 1.081630 0.000000 11 H 3.389868 2.147339 1.082517 2.141717 2.476447 12 H 2.146374 1.083040 2.145548 3.385527 4.284374 13 H 1.082466 2.147895 3.389819 3.865006 4.946589 14 H 2.157023 3.393182 3.861189 3.384117 4.268984 15 O 4.207693 5.015536 4.783752 3.627679 3.935613 16 H 6.773585 6.914319 5.949895 4.586541 3.934306 17 H 6.261580 6.704854 6.018245 4.660193 4.358836 18 H 6.261580 6.704854 6.018245 4.660193 4.358836 11 12 13 14 15 11 H 0.000000 12 H 2.472406 0.000000 13 H 4.284370 2.473654 0.000000 14 H 4.943690 4.290807 2.489252 0.000000 15 O 5.733989 6.077897 4.864643 2.490887 0.000000 16 H 6.410677 7.949551 7.729062 5.822978 3.652130 17 H 6.700018 7.775612 7.085547 4.914002 2.571834 18 H 6.700018 7.775612 7.085547 4.914002 2.571834 16 17 18 16 H 0.000000 17 H 1.791580 0.000000 18 H 1.791580 1.775334 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.022745 -3.254482 0.000000 2 8 0 -0.200209 -2.089122 0.000000 3 6 0 -0.885137 -0.935560 0.000000 4 6 0 0.000000 0.258963 0.000000 5 6 0 -0.605139 1.512016 0.000000 6 6 0 0.175405 2.656452 0.000000 7 6 0 1.561153 2.550660 0.000000 8 6 0 2.165540 1.299757 0.000000 9 6 0 1.387539 0.151803 0.000000 10 1 0 1.848144 -0.826852 0.000000 11 1 0 3.244970 1.218060 0.000000 12 1 0 2.171562 3.445297 0.000000 13 1 0 -0.295087 3.631321 0.000000 14 1 0 -1.686378 1.567179 0.000000 15 8 0 -2.086941 -0.891289 0.000000 16 1 0 -0.338370 -4.097620 0.000000 17 1 0 -1.653667 -3.265873 0.887667 18 1 0 -1.653667 -3.265873 -0.887667 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5812014 0.8493152 0.6894793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.8646106485 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 2.77D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124355/Gau-3131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000000 0.000000 -0.011318 Ang= -1.30 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') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -460.076286544 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0035 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 -0.001236021 0.000000000 -0.000328551 2 8 0.001149721 0.000000000 0.000230622 3 6 -0.000969466 0.000000000 -0.000671454 4 6 0.000730877 0.000000000 0.001447090 5 6 0.000217162 0.000000000 -0.000318824 6 6 0.000092103 0.000000000 0.000495696 7 6 -0.000221898 0.000000000 -0.000090624 8 6 -0.000046837 0.000000000 0.000480901 9 6 -0.000167985 0.000000000 -0.000640555 10 1 0.000051211 0.000000000 0.000046186 11 1 0.000026030 0.000000000 0.000110853 12 1 -0.000014967 0.000000000 0.000044266 13 1 -0.000000441 0.000000000 0.000085761 14 1 -0.000139721 0.000000000 -0.000060059 15 8 0.000758375 0.000000000 0.000611034 16 1 0.000059984 0.000000000 -0.000431257 17 1 -0.000144064 -0.000214160 -0.000505543 18 1 -0.000144064 0.000214160 -0.000505543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447090 RMS 0.000430224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004425919 RMS 0.000630387 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-04 DEPred=-3.59D-04 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D-01 1.3532D-01 Trust test= 7.48D-01 RLast= 4.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.01230 0.01381 0.01770 0.02153 Eigenvalues --- 0.02190 0.02203 0.02207 0.02219 0.02223 Eigenvalues --- 0.02231 0.02239 0.02355 0.10280 0.10653 Eigenvalues --- 0.15946 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16352 0.21986 0.22000 Eigenvalues --- 0.22869 0.24765 0.25000 0.25000 0.29881 Eigenvalues --- 0.33995 0.34965 0.34980 0.35307 0.35748 Eigenvalues --- 0.35786 0.35796 0.35961 0.36114 0.42015 Eigenvalues --- 0.42805 0.43424 0.46448 0.46558 0.47301 Eigenvalues --- 0.48461 0.56050 0.98667 RFO step: Lambda=-3.98750030D-05 EMin= 9.11468124D-03 Quartic linear search produced a step of -0.20598. Iteration 1 RMS(Cart)= 0.00797101 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00004853 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69551 0.00173 0.00331 -0.00097 0.00234 2.69786 R2 2.05212 0.00007 -0.00008 0.00027 0.00019 2.05230 R3 2.05811 -0.00008 -0.00016 0.00004 -0.00012 2.05798 R4 2.05811 -0.00008 -0.00016 0.00004 -0.00012 2.05798 R5 2.53522 0.00096 0.00323 -0.00284 0.00039 2.53560 R6 2.80950 0.00157 0.00089 0.00253 0.00342 2.81292 R7 2.27262 0.00032 0.00213 -0.00250 -0.00037 2.27225 R8 2.62960 0.00014 0.00168 -0.00196 -0.00028 2.62932 R9 2.62988 0.00014 0.00173 -0.00203 -0.00030 2.62957 R10 2.61779 0.00061 0.00055 0.00031 0.00086 2.61865 R11 2.04590 -0.00009 -0.00081 0.00088 0.00007 2.04598 R12 2.62630 0.00015 0.00061 -0.00055 0.00006 2.62636 R13 2.04556 0.00004 -0.00033 0.00053 0.00021 2.04577 R14 2.62532 -0.00011 0.00062 -0.00101 -0.00040 2.62492 R15 2.04665 0.00004 -0.00040 0.00063 0.00023 2.04688 R16 2.62058 0.00051 0.00050 0.00018 0.00068 2.62126 R17 2.04566 0.00003 -0.00032 0.00049 0.00017 2.04583 R18 2.04398 -0.00007 -0.00084 0.00097 0.00012 2.04411 A1 1.84514 0.00036 -0.00026 0.00206 0.00180 1.84694 A2 1.92048 0.00064 0.00191 0.00055 0.00247 1.92295 A3 1.92048 0.00064 0.00191 0.00055 0.00247 1.92295 A4 1.93582 -0.00052 -0.00122 -0.00099 -0.00221 1.93361 A5 1.93582 -0.00052 -0.00122 -0.00099 -0.00221 1.93361 A6 1.90561 -0.00055 -0.00105 -0.00108 -0.00211 1.90350 A7 1.99116 0.00443 0.00541 0.00672 0.01213 2.00329 A8 1.96807 -0.00016 -0.00081 0.00059 -0.00022 1.96785 A9 2.14343 0.00112 0.00050 0.00288 0.00338 2.14681 A10 2.17169 -0.00096 0.00031 -0.00347 -0.00316 2.16853 A11 2.05398 0.00047 0.00078 0.00043 0.00121 2.05519 A12 2.13143 -0.00048 0.00105 -0.00297 -0.00192 2.12952 A13 2.09777 0.00001 -0.00183 0.00254 0.00071 2.09848 A14 2.09313 -0.00007 0.00089 -0.00140 -0.00052 2.09261 A15 2.07167 -0.00009 -0.00026 -0.00019 -0.00045 2.07122 A16 2.11839 0.00017 -0.00063 0.00159 0.00097 2.11936 A17 2.09317 -0.00003 0.00022 -0.00038 -0.00016 2.09301 A18 2.09338 0.00009 -0.00008 0.00050 0.00042 2.09380 A19 2.09664 -0.00006 -0.00014 -0.00012 -0.00026 2.09638 A20 2.09708 0.00010 -0.00040 0.00085 0.00045 2.09753 A21 2.09335 -0.00004 0.00025 -0.00044 -0.00020 2.09315 A22 2.09276 -0.00006 0.00015 -0.00041 -0.00026 2.09250 A23 2.09589 -0.00003 0.00017 -0.00043 -0.00025 2.09564 A24 2.09642 -0.00010 -0.00026 -0.00011 -0.00038 2.09605 A25 2.09088 0.00013 0.00009 0.00054 0.00063 2.09150 A26 2.08934 0.00003 0.00094 -0.00118 -0.00024 2.08910 A27 2.08777 0.00000 -0.00015 0.00022 0.00007 2.08784 A28 2.10608 -0.00003 -0.00079 0.00097 0.00017 2.10625 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05025 -0.00007 -0.00059 0.00032 -0.00026 -1.05051 D3 1.05025 0.00007 0.00059 -0.00032 0.00026 1.05051 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004426 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.022688 0.001800 NO RMS Displacement 0.007984 0.001200 NO Predicted change in Energy=-4.112558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009673 0.000000 0.014392 2 8 0 -0.008207 0.000000 1.441924 3 6 0 1.202889 0.000000 2.019532 4 6 0 1.131514 0.000000 3.506354 5 6 0 2.330341 0.000000 4.212569 6 6 0 2.315730 0.000000 5.598221 7 6 0 1.103913 0.000000 6.278717 8 6 0 -0.092886 0.000000 5.573642 9 6 0 -0.082409 0.000000 4.186569 10 1 0 -1.008513 0.000000 3.627643 11 1 0 -1.036053 0.000000 6.105125 12 1 0 1.092340 0.000000 7.361817 13 1 0 3.247836 0.000000 6.148808 14 1 0 3.260070 0.000000 3.657764 15 8 0 2.228133 0.000000 1.391283 16 1 0 -1.031424 0.000000 -0.294774 17 1 0 0.522505 0.886946 -0.354840 18 1 0 0.522505 -0.886946 -0.354840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427644 0.000000 3 C 2.333313 1.341784 0.000000 4 C 3.667741 2.358142 1.488534 0.000000 5 C 4.796894 3.625643 2.465879 1.391376 0.000000 6 C 6.041278 4.761878 3.747723 2.403804 1.385728 7 C 6.359177 4.963001 4.260335 2.772501 2.402726 8 C 5.560196 4.132585 3.782952 2.402672 2.779307 9 C 4.173193 2.745648 2.519531 1.391510 2.412890 10 H 3.753969 2.403742 2.734285 2.143461 3.389703 11 H 6.179852 4.775134 4.658855 3.384074 3.861914 12 H 7.426764 6.021324 5.343428 3.855662 3.383845 13 H 6.936624 5.723336 4.607899 3.385467 2.142619 14 H 4.882544 3.948618 2.629791 2.133935 1.082684 15 O 2.611013 2.236913 1.202424 2.382456 2.823137 16 H 1.086033 2.015712 3.216857 4.373428 5.622954 17 H 1.089038 2.072846 2.624355 4.008289 4.991610 18 H 1.089038 2.072846 2.624355 4.008289 4.991610 6 7 8 9 10 6 C 0.000000 7 C 1.389811 0.000000 8 C 2.408741 1.389050 0.000000 9 C 2.782774 2.405088 1.387112 0.000000 10 H 3.864423 3.389770 2.150648 1.081696 0.000000 11 H 3.389897 2.146995 1.082607 2.142497 2.477635 12 H 2.146382 1.083161 2.145305 3.385593 4.284582 13 H 1.082575 2.147856 3.389873 3.865348 4.946997 14 H 2.158043 3.393878 3.861722 3.384051 4.268689 15 O 4.207850 5.015066 4.783226 3.626600 3.934104 16 H 6.777229 6.911618 5.942993 4.580728 3.922484 17 H 6.280227 6.717797 6.025967 4.666582 4.357850 18 H 6.280227 6.717797 6.025967 4.666582 4.357850 11 12 13 14 15 11 H 0.000000 12 H 2.471707 0.000000 13 H 4.284112 2.473369 0.000000 14 H 4.944315 4.291743 2.491074 0.000000 15 O 5.733691 6.077607 4.865577 2.490348 0.000000 16 H 6.399901 7.945676 7.735103 5.834337 3.669809 17 H 6.704247 7.788336 7.107147 4.937806 2.597072 18 H 6.704247 7.788336 7.107147 4.937806 2.597072 16 17 18 16 H 0.000000 17 H 1.790245 0.000000 18 H 1.790245 1.773893 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.043641 -3.254471 0.000000 2 8 0 -0.223561 -2.085867 0.000000 3 6 0 -0.897697 -0.925727 0.000000 4 6 0 0.000000 0.261654 0.000000 5 6 0 -0.591455 1.521062 0.000000 6 6 0 0.202300 2.656930 0.000000 7 6 0 1.586768 2.535182 0.000000 8 6 0 2.177191 1.277859 0.000000 9 6 0 1.386049 0.138484 0.000000 10 1 0 1.835410 -0.845457 0.000000 11 1 0 3.255776 1.184626 0.000000 12 1 0 2.207335 3.422952 0.000000 13 1 0 -0.256722 3.637373 0.000000 14 1 0 -1.672101 1.587458 0.000000 15 8 0 -2.098641 -0.866090 0.000000 16 1 0 -0.358433 -4.097062 0.000000 17 1 0 -1.675374 -3.270035 0.886946 18 1 0 -1.675374 -3.270035 -0.886946 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5702649 0.8485622 0.6885724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.5715154524 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 2.80D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124355/Gau-3131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004571 Ang= 0.52 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') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -460.076327833 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0036 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 0.000057335 0.000000000 0.000402230 2 8 0.000355442 0.000000000 -0.000001483 3 6 -0.000688789 0.000000000 -0.000572858 4 6 0.000008291 0.000000000 0.000415137 5 6 0.000237418 0.000000000 -0.000116234 6 6 0.000133948 0.000000000 0.000103277 7 6 -0.000016355 0.000000000 0.000086766 8 6 -0.000180273 0.000000000 0.000216311 9 6 -0.000269983 0.000000000 -0.000124231 10 1 0.000123464 0.000000000 0.000069868 11 1 0.000042855 0.000000000 0.000021397 12 1 0.000011147 0.000000000 -0.000027678 13 1 -0.000053352 0.000000000 0.000012479 14 1 -0.000113841 0.000000000 0.000042027 15 8 0.000294475 0.000000000 -0.000314852 16 1 0.000051603 0.000000000 -0.000008049 17 1 0.000003308 0.000020992 -0.000102053 18 1 0.000003308 -0.000020992 -0.000102053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688789 RMS 0.000182151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702221 RMS 0.000130639 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.13D-05 DEPred=-4.11D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.0454D-01 4.5102D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00911 0.01230 0.01383 0.01771 0.02153 Eigenvalues --- 0.02190 0.02203 0.02207 0.02219 0.02223 Eigenvalues --- 0.02231 0.02239 0.02355 0.10257 0.10634 Eigenvalues --- 0.15822 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16122 0.21879 0.22001 Eigenvalues --- 0.22780 0.24746 0.25000 0.25025 0.29644 Eigenvalues --- 0.33505 0.34965 0.35041 0.35333 0.35748 Eigenvalues --- 0.35787 0.35800 0.35943 0.36097 0.42393 Eigenvalues --- 0.42754 0.44332 0.46496 0.46568 0.47270 Eigenvalues --- 0.47760 0.59111 0.99824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.07810996D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99489 0.00511 Iteration 1 RMS(Cart)= 0.00093598 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69786 -0.00019 -0.00001 -0.00040 -0.00041 2.69744 R2 2.05230 -0.00005 0.00000 -0.00012 -0.00012 2.05218 R3 2.05798 0.00005 0.00000 0.00015 0.00015 2.05813 R4 2.05798 0.00005 0.00000 0.00015 0.00015 2.05813 R5 2.53560 -0.00051 0.00000 -0.00096 -0.00096 2.53464 R6 2.81292 0.00070 -0.00002 0.00225 0.00223 2.81515 R7 2.27225 0.00042 0.00000 0.00034 0.00034 2.27259 R8 2.62932 0.00015 0.00000 0.00026 0.00027 2.62959 R9 2.62957 0.00027 0.00000 0.00054 0.00054 2.63011 R10 2.61865 0.00017 0.00000 0.00037 0.00037 2.61901 R11 2.04598 -0.00012 0.00000 -0.00031 -0.00031 2.04567 R12 2.62636 0.00010 0.00000 0.00019 0.00019 2.62655 R13 2.04577 -0.00004 0.00000 -0.00009 -0.00009 2.04568 R14 2.62492 0.00008 0.00000 0.00012 0.00012 2.62504 R15 2.04688 -0.00003 0.00000 -0.00005 -0.00006 2.04682 R16 2.62126 0.00025 0.00000 0.00055 0.00055 2.62181 R17 2.04583 -0.00003 0.00000 -0.00006 -0.00006 2.04577 R18 2.04411 -0.00014 0.00000 -0.00036 -0.00036 2.04375 A1 1.84694 -0.00002 -0.00001 -0.00005 -0.00006 1.84688 A2 1.92295 0.00011 -0.00001 0.00084 0.00083 1.92377 A3 1.92295 0.00011 -0.00001 0.00084 0.00083 1.92377 A4 1.93361 -0.00006 0.00001 -0.00056 -0.00055 1.93306 A5 1.93361 -0.00006 0.00001 -0.00056 -0.00055 1.93306 A6 1.90350 -0.00008 0.00001 -0.00047 -0.00046 1.90304 A7 2.00329 -0.00017 -0.00006 -0.00011 -0.00017 2.00312 A8 1.96785 0.00009 0.00000 0.00034 0.00035 1.96820 A9 2.14681 -0.00017 -0.00002 -0.00050 -0.00052 2.14629 A10 2.16853 0.00009 0.00002 0.00016 0.00017 2.16870 A11 2.05519 -0.00003 -0.00001 -0.00010 -0.00011 2.05508 A12 2.12952 0.00009 0.00001 0.00020 0.00021 2.12973 A13 2.09848 -0.00006 0.00000 -0.00010 -0.00010 2.09838 A14 2.09261 0.00001 0.00000 -0.00003 -0.00003 2.09258 A15 2.07122 -0.00003 0.00000 -0.00017 -0.00017 2.07105 A16 2.11936 0.00002 0.00000 0.00020 0.00020 2.11956 A17 2.09301 0.00003 0.00000 0.00005 0.00005 2.09306 A18 2.09380 0.00003 0.00000 0.00023 0.00023 2.09403 A19 2.09638 -0.00005 0.00000 -0.00029 -0.00028 2.09609 A20 2.09753 0.00005 0.00000 0.00019 0.00019 2.09772 A21 2.09315 -0.00003 0.00000 -0.00016 -0.00016 2.09299 A22 2.09250 -0.00001 0.00000 -0.00003 -0.00003 2.09248 A23 2.09564 -0.00005 0.00000 -0.00022 -0.00022 2.09541 A24 2.09605 -0.00002 0.00000 -0.00016 -0.00016 2.09588 A25 2.09150 0.00006 0.00000 0.00039 0.00038 2.09189 A26 2.08910 0.00002 0.00000 0.00012 0.00012 2.08922 A27 2.08784 -0.00002 0.00000 -0.00009 -0.00009 2.08774 A28 2.10625 -0.00001 0.00000 -0.00002 -0.00002 2.10623 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05051 -0.00003 0.00000 -0.00024 -0.00024 -1.05075 D3 1.05051 0.00003 0.00000 0.00024 0.00024 1.05075 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.003247 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-1.694837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010274 0.000000 0.013717 2 8 0 -0.008176 0.000000 1.441022 3 6 0 1.202328 0.000000 2.018686 4 6 0 1.131071 0.000000 3.506696 5 6 0 2.330178 0.000000 4.212714 6 6 0 2.315831 0.000000 5.598562 7 6 0 1.104094 0.000000 6.279403 8 6 0 -0.093065 0.000000 5.574814 9 6 0 -0.082878 0.000000 4.187449 10 1 0 -1.008947 0.000000 3.628839 11 1 0 -1.035889 0.000000 6.106843 12 1 0 1.092961 0.000000 7.362477 13 1 0 3.247873 0.000000 6.149163 14 1 0 3.259552 0.000000 3.657631 15 8 0 2.227543 0.000000 1.390045 16 1 0 -1.030657 0.000000 -0.295785 17 1 0 0.522932 0.886865 -0.356185 18 1 0 0.522932 -0.886865 -0.356185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427425 0.000000 3 C 2.332573 1.341274 0.000000 4 C 3.668391 2.359003 1.489715 0.000000 5 C 4.797243 3.626318 2.466943 1.391517 0.000000 6 C 6.042027 4.762998 3.749053 2.404071 1.385922 7 C 6.360445 4.964582 4.261849 2.772838 2.403015 8 C 5.562058 4.134664 3.784718 2.403252 2.779824 9 C 4.174772 2.747443 2.520969 1.391796 2.413188 10 H 3.756051 2.405844 2.735384 2.143501 3.389788 11 H 6.182285 4.777665 4.660755 3.384742 3.862400 12 H 7.428088 6.022968 5.344910 3.855970 3.384038 13 H 6.937272 5.724373 4.609240 3.385776 2.142894 14 H 4.882204 3.948594 2.630268 2.133825 1.082522 15 O 2.609705 2.236300 1.202604 2.383792 2.824535 16 H 1.085969 2.015432 3.216053 4.374006 5.623325 17 H 1.089116 2.073296 2.624523 4.009765 4.992746 18 H 1.089116 2.073296 2.624523 4.009765 4.992746 6 7 8 9 10 6 C 0.000000 7 C 1.389910 0.000000 8 C 2.409013 1.389113 0.000000 9 C 2.782992 2.405238 1.387403 0.000000 10 H 3.864448 3.389754 2.150735 1.081503 0.000000 11 H 3.390041 2.146929 1.082577 2.142966 2.478151 12 H 2.146348 1.083132 2.145319 3.385764 4.284632 13 H 1.082527 2.147732 3.389947 3.865517 4.946974 14 H 2.158199 3.394066 3.862076 3.384160 4.268595 15 O 4.209443 5.016768 4.785135 3.628156 3.935361 16 H 6.778076 6.913050 5.945000 4.582322 3.924684 17 H 6.281722 6.719770 6.028494 4.668849 4.360458 18 H 6.281722 6.719770 6.028494 4.668849 4.360458 11 12 13 14 15 11 H 0.000000 12 H 2.471562 0.000000 13 H 4.283971 2.473010 0.000000 14 H 4.944639 4.291853 2.491559 0.000000 15 O 5.735693 6.079246 4.867266 2.491383 0.000000 16 H 6.402631 7.947247 7.735837 5.833985 3.668499 17 H 6.707249 7.790328 7.108543 4.938252 2.596449 18 H 6.707249 7.790328 7.108543 4.938252 2.596449 16 17 18 16 H 0.000000 17 H 1.789920 0.000000 18 H 1.789920 1.773729 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.038392 -3.256548 0.000000 2 8 0 -0.220190 -2.086895 0.000000 3 6 0 -0.896009 -0.928325 0.000000 4 6 0 0.000000 0.261809 0.000000 5 6 0 -0.594189 1.520085 0.000000 6 6 0 0.197297 2.657771 0.000000 7 6 0 1.582122 2.538983 0.000000 8 6 0 2.175505 1.282985 0.000000 9 6 0 1.386604 0.141704 0.000000 10 1 0 1.837984 -0.841101 0.000000 11 1 0 3.254289 1.192446 0.000000 12 1 0 2.200622 3.428157 0.000000 13 1 0 -0.263527 3.637314 0.000000 14 1 0 -1.674823 1.583996 0.000000 15 8 0 -2.097261 -0.871311 0.000000 16 1 0 -0.351910 -4.098018 0.000000 17 1 0 -1.670327 -3.273965 0.886865 18 1 0 -1.670327 -3.273965 -0.886865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5707552 0.8479990 0.6882192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4958163835 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 2.80D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124355/Gau-3131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000961 Ang= -0.11 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') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -460.076329369 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0036 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 -0.000022941 0.000000000 0.000081206 2 8 0.000102621 0.000000000 0.000041563 3 6 -0.000231532 0.000000000 -0.000091401 4 6 -0.000017050 0.000000000 0.000052189 5 6 0.000004993 0.000000000 -0.000023350 6 6 0.000003079 0.000000000 -0.000013546 7 6 -0.000001556 0.000000000 -0.000003625 8 6 -0.000012258 0.000000000 -0.000027723 9 6 0.000018047 0.000000000 -0.000042451 10 1 -0.000003904 0.000000000 0.000001960 11 1 0.000012241 0.000000000 -0.000007955 12 1 0.000004650 0.000000000 -0.000005892 13 1 -0.000009712 0.000000000 -0.000002008 14 1 -0.000003732 0.000000000 -0.000000138 15 8 0.000148918 0.000000000 0.000017041 16 1 -0.000012234 0.000000000 -0.000006230 17 1 0.000010185 0.000004733 0.000015179 18 1 0.000010185 -0.000004733 0.000015179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231532 RMS 0.000045532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152150 RMS 0.000035886 Search for a local minimum. Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-06 DEPred=-1.69D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-03 DXNew= 5.0454D-01 9.8006D-03 Trust test= 9.07D-01 RLast= 3.27D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00911 0.01230 0.01383 0.01771 0.02153 Eigenvalues --- 0.02190 0.02203 0.02207 0.02219 0.02223 Eigenvalues --- 0.02231 0.02239 0.02355 0.10290 0.10631 Eigenvalues --- 0.15475 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16249 0.21213 0.22001 Eigenvalues --- 0.22428 0.24634 0.24946 0.25208 0.29078 Eigenvalues --- 0.34951 0.34965 0.35222 0.35616 0.35766 Eigenvalues --- 0.35780 0.35819 0.35988 0.37911 0.42659 Eigenvalues --- 0.43412 0.44293 0.46499 0.46730 0.47328 Eigenvalues --- 0.49958 0.56331 0.97781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.61035045D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94233 0.06052 -0.00286 Iteration 1 RMS(Cart)= 0.00036142 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.78D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69744 -0.00011 0.00003 -0.00032 -0.00029 2.69715 R2 2.05218 0.00001 0.00001 0.00002 0.00003 2.05221 R3 2.05813 0.00000 -0.00001 0.00003 0.00002 2.05815 R4 2.05813 0.00000 -0.00001 0.00003 0.00002 2.05815 R5 2.53464 -0.00014 0.00006 -0.00040 -0.00034 2.53430 R6 2.81515 -0.00007 -0.00012 0.00013 0.00001 2.81516 R7 2.27259 0.00012 -0.00002 0.00014 0.00012 2.27272 R8 2.62959 -0.00003 -0.00002 -0.00004 -0.00006 2.62953 R9 2.63011 -0.00006 -0.00003 -0.00006 -0.00009 2.63002 R10 2.61901 -0.00003 -0.00002 0.00000 -0.00002 2.61900 R11 2.04567 0.00000 0.00002 -0.00005 -0.00003 2.04564 R12 2.62655 0.00000 -0.00001 0.00002 0.00001 2.62656 R13 2.04568 -0.00001 0.00001 -0.00003 -0.00003 2.04565 R14 2.62504 0.00001 -0.00001 0.00003 0.00002 2.62506 R15 2.04682 -0.00001 0.00000 -0.00002 -0.00002 2.04681 R16 2.62181 -0.00003 -0.00003 0.00001 -0.00002 2.62179 R17 2.04577 -0.00001 0.00000 -0.00004 -0.00004 2.04573 R18 2.04375 0.00000 0.00002 -0.00004 -0.00002 2.04373 A1 1.84688 0.00002 0.00001 0.00011 0.00012 1.84700 A2 1.92377 -0.00002 -0.00004 -0.00004 -0.00008 1.92369 A3 1.92377 -0.00002 -0.00004 -0.00004 -0.00008 1.92369 A4 1.93306 0.00001 0.00003 0.00001 0.00004 1.93310 A5 1.93306 0.00001 0.00003 0.00001 0.00004 1.93310 A6 1.90304 0.00001 0.00002 -0.00005 -0.00003 1.90301 A7 2.00312 0.00000 0.00004 0.00001 0.00005 2.00317 A8 1.96820 -0.00010 -0.00002 -0.00031 -0.00033 1.96787 A9 2.14629 0.00015 0.00004 0.00052 0.00056 2.14685 A10 2.16870 -0.00006 -0.00002 -0.00021 -0.00023 2.16847 A11 2.05508 -0.00001 0.00001 -0.00006 -0.00005 2.05503 A12 2.12973 -0.00004 -0.00002 -0.00015 -0.00016 2.12956 A13 2.09838 0.00006 0.00001 0.00021 0.00022 2.09860 A14 2.09258 -0.00003 0.00000 -0.00012 -0.00012 2.09246 A15 2.07105 0.00001 0.00001 0.00001 0.00002 2.07107 A16 2.11956 0.00002 -0.00001 0.00011 0.00010 2.11966 A17 2.09306 -0.00001 0.00000 -0.00002 -0.00002 2.09304 A18 2.09403 0.00001 -0.00001 0.00006 0.00005 2.09408 A19 2.09609 0.00000 0.00002 -0.00004 -0.00003 2.09607 A20 2.09772 0.00001 -0.00001 0.00008 0.00007 2.09779 A21 2.09299 -0.00001 0.00001 -0.00008 -0.00008 2.09291 A22 2.09248 0.00000 0.00000 0.00000 0.00001 2.09248 A23 2.09541 0.00000 0.00001 -0.00004 -0.00003 2.09538 A24 2.09588 0.00000 0.00001 -0.00002 -0.00001 2.09588 A25 2.09189 0.00000 -0.00002 0.00006 0.00004 2.09193 A26 2.08922 -0.00002 -0.00001 -0.00010 -0.00011 2.08911 A27 2.08774 0.00002 0.00001 0.00007 0.00007 2.08781 A28 2.10623 0.00001 0.00000 0.00003 0.00003 2.10626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05075 0.00001 0.00001 0.00006 0.00007 -1.05068 D3 1.05075 -0.00001 -0.00001 -0.00006 -0.00007 1.05068 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.349517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4274 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.086 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3413 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4897 -DE/DX = -0.0001 ! ! R7 R(3,15) 1.2026 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3918 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3859 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3874 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0826 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,16) 105.8183 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.224 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.224 -DE/DX = 0.0 ! ! A4 A(16,1,17) 110.7562 -DE/DX = 0.0 ! ! A5 A(16,1,18) 110.7562 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.0359 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7703 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.7693 -DE/DX = -0.0001 ! ! A9 A(2,3,15) 122.9733 -DE/DX = 0.0002 ! ! A10 A(4,3,15) 124.2574 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 117.7474 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.0243 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.2283 -DE/DX = 0.0001 ! ! A14 A(4,5,6) 119.8959 -DE/DX = 0.0 ! ! A15 A(4,5,14) 118.6625 -DE/DX = 0.0 ! ! A16 A(6,5,14) 121.4416 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.9236 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.9792 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.0973 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.1906 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.9193 -DE/DX = 0.0 ! ! A22 A(8,7,12) 119.89 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.0583 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.0853 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.8564 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.7034 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.6187 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.6779 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -60.2038 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.2038 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D32 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D33 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010274 0.000000 0.013717 2 8 0 -0.008176 0.000000 1.441022 3 6 0 1.202328 0.000000 2.018686 4 6 0 1.131071 0.000000 3.506696 5 6 0 2.330178 0.000000 4.212714 6 6 0 2.315831 0.000000 5.598562 7 6 0 1.104094 0.000000 6.279403 8 6 0 -0.093065 0.000000 5.574814 9 6 0 -0.082878 0.000000 4.187449 10 1 0 -1.008947 0.000000 3.628839 11 1 0 -1.035889 0.000000 6.106843 12 1 0 1.092961 0.000000 7.362477 13 1 0 3.247873 0.000000 6.149163 14 1 0 3.259552 0.000000 3.657631 15 8 0 2.227543 0.000000 1.390045 16 1 0 -1.030657 0.000000 -0.295785 17 1 0 0.522932 0.886865 -0.356185 18 1 0 0.522932 -0.886865 -0.356185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427425 0.000000 3 C 2.332573 1.341274 0.000000 4 C 3.668391 2.359003 1.489715 0.000000 5 C 4.797243 3.626318 2.466943 1.391517 0.000000 6 C 6.042027 4.762998 3.749053 2.404071 1.385922 7 C 6.360445 4.964582 4.261849 2.772838 2.403015 8 C 5.562058 4.134664 3.784718 2.403252 2.779824 9 C 4.174772 2.747443 2.520969 1.391796 2.413188 10 H 3.756051 2.405844 2.735384 2.143501 3.389788 11 H 6.182285 4.777665 4.660755 3.384742 3.862400 12 H 7.428088 6.022968 5.344910 3.855970 3.384038 13 H 6.937272 5.724373 4.609240 3.385776 2.142894 14 H 4.882204 3.948594 2.630268 2.133825 1.082522 15 O 2.609705 2.236300 1.202604 2.383792 2.824535 16 H 1.085969 2.015432 3.216053 4.374006 5.623325 17 H 1.089116 2.073296 2.624523 4.009765 4.992746 18 H 1.089116 2.073296 2.624523 4.009765 4.992746 6 7 8 9 10 6 C 0.000000 7 C 1.389910 0.000000 8 C 2.409013 1.389113 0.000000 9 C 2.782992 2.405238 1.387403 0.000000 10 H 3.864448 3.389754 2.150735 1.081503 0.000000 11 H 3.390041 2.146929 1.082577 2.142966 2.478151 12 H 2.146348 1.083132 2.145319 3.385764 4.284632 13 H 1.082527 2.147732 3.389947 3.865517 4.946974 14 H 2.158199 3.394066 3.862076 3.384160 4.268595 15 O 4.209443 5.016768 4.785135 3.628156 3.935361 16 H 6.778076 6.913050 5.945000 4.582322 3.924684 17 H 6.281722 6.719770 6.028494 4.668849 4.360458 18 H 6.281722 6.719770 6.028494 4.668849 4.360458 11 12 13 14 15 11 H 0.000000 12 H 2.471562 0.000000 13 H 4.283971 2.473010 0.000000 14 H 4.944639 4.291853 2.491559 0.000000 15 O 5.735693 6.079246 4.867266 2.491383 0.000000 16 H 6.402631 7.947247 7.735837 5.833985 3.668499 17 H 6.707249 7.790328 7.108543 4.938252 2.596449 18 H 6.707249 7.790328 7.108543 4.938252 2.596449 16 17 18 16 H 0.000000 17 H 1.789920 0.000000 18 H 1.789920 1.773729 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.038392 -3.256548 0.000000 2 8 0 -0.220190 -2.086895 0.000000 3 6 0 -0.896009 -0.928325 0.000000 4 6 0 0.000000 0.261809 0.000000 5 6 0 -0.594189 1.520085 0.000000 6 6 0 0.197297 2.657771 0.000000 7 6 0 1.582122 2.538983 0.000000 8 6 0 2.175505 1.282985 0.000000 9 6 0 1.386604 0.141704 0.000000 10 1 0 1.837984 -0.841101 0.000000 11 1 0 3.254289 1.192446 0.000000 12 1 0 2.200622 3.428157 0.000000 13 1 0 -0.263527 3.637314 0.000000 14 1 0 -1.674823 1.583996 0.000000 15 8 0 -2.097261 -0.871311 0.000000 16 1 0 -0.351910 -4.098018 0.000000 17 1 0 -1.670327 -3.273965 0.886865 18 1 0 -1.670327 -3.273965 -0.886865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5707552 0.8479990 0.6882192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.67351 -19.61417 -10.67538 -10.59248 -10.56143 Alpha occ. eigenvalues -- -10.55564 -10.55538 -10.55297 -10.55210 -10.55144 Alpha occ. eigenvalues -- -1.24274 -1.14642 -0.97848 -0.88046 -0.85711 Alpha occ. eigenvalues -- -0.82209 -0.72216 -0.70104 -0.65558 -0.62777 Alpha occ. eigenvalues -- -0.57425 -0.57351 -0.56470 -0.52852 -0.52418 Alpha occ. eigenvalues -- -0.50183 -0.49028 -0.48277 -0.44269 -0.44009 Alpha occ. eigenvalues -- -0.42829 -0.41267 -0.38101 -0.36047 -0.32037 Alpha occ. eigenvalues -- -0.31895 Alpha virt. eigenvalues -- -0.02085 0.00950 0.01072 0.01827 0.02827 Alpha virt. eigenvalues -- 0.03637 0.04409 0.04764 0.05281 0.06743 Alpha virt. eigenvalues -- 0.06778 0.07429 0.08470 0.08679 0.09351 Alpha virt. eigenvalues -- 0.10310 0.10336 0.11570 0.13319 0.13964 Alpha virt. eigenvalues -- 0.14941 0.15039 0.15612 0.16190 0.16358 Alpha virt. eigenvalues -- 0.17179 0.17799 0.18816 0.19834 0.20053 Alpha virt. eigenvalues -- 0.20617 0.20863 0.21924 0.22402 0.22745 Alpha virt. eigenvalues -- 0.23513 0.23896 0.24194 0.24872 0.25072 Alpha virt. eigenvalues -- 0.26095 0.26862 0.27655 0.28196 0.28340 Alpha virt. eigenvalues -- 0.29733 0.31488 0.31646 0.32504 0.33138 Alpha virt. eigenvalues -- 0.34375 0.34719 0.35663 0.36350 0.37534 Alpha virt. eigenvalues -- 0.39699 0.41856 0.45462 0.45490 0.48358 Alpha virt. eigenvalues -- 0.49461 0.49921 0.52754 0.53370 0.54429 Alpha virt. eigenvalues -- 0.55492 0.55649 0.55806 0.55904 0.57659 Alpha virt. eigenvalues -- 0.58815 0.58856 0.61099 0.61642 0.62655 Alpha virt. eigenvalues -- 0.63437 0.64407 0.65006 0.65104 0.67244 Alpha virt. eigenvalues -- 0.67850 0.68815 0.70571 0.70808 0.71599 Alpha virt. eigenvalues -- 0.72002 0.72949 0.74621 0.75659 0.77267 Alpha virt. eigenvalues -- 0.78332 0.79877 0.81273 0.82588 0.83179 Alpha virt. eigenvalues -- 0.83730 0.84797 0.85012 0.86201 0.87571 Alpha virt. eigenvalues -- 0.88409 0.88841 0.89913 0.92314 0.93733 Alpha virt. eigenvalues -- 0.94190 0.97439 1.01303 1.03418 1.05013 Alpha virt. eigenvalues -- 1.06972 1.07180 1.08565 1.12500 1.14580 Alpha virt. eigenvalues -- 1.15912 1.16448 1.17924 1.20940 1.21183 Alpha virt. eigenvalues -- 1.23679 1.24178 1.24472 1.27803 1.28581 Alpha virt. eigenvalues -- 1.29420 1.31633 1.32835 1.35708 1.37067 Alpha virt. eigenvalues -- 1.37146 1.37317 1.38967 1.39436 1.46488 Alpha virt. eigenvalues -- 1.47144 1.49347 1.51119 1.52311 1.55722 Alpha virt. eigenvalues -- 1.56189 1.59947 1.60008 1.61179 1.61996 Alpha virt. eigenvalues -- 1.64227 1.66564 1.68062 1.72007 1.74935 Alpha virt. eigenvalues -- 1.76821 1.79383 1.81597 1.84159 1.89260 Alpha virt. eigenvalues -- 1.89662 1.92931 1.94624 1.97034 2.01624 Alpha virt. eigenvalues -- 2.03162 2.06177 2.12800 2.18811 2.20005 Alpha virt. eigenvalues -- 2.23105 2.23262 2.26206 2.29945 2.32866 Alpha virt. eigenvalues -- 2.36368 2.37170 2.38674 2.41085 2.44952 Alpha virt. eigenvalues -- 2.54666 2.60113 2.61660 2.67386 2.67687 Alpha virt. eigenvalues -- 2.68116 2.70584 2.70828 2.73450 2.75857 Alpha virt. eigenvalues -- 2.77149 2.78011 2.78831 2.83284 2.83413 Alpha virt. eigenvalues -- 2.89404 2.89715 2.89942 2.95221 3.00936 Alpha virt. eigenvalues -- 3.02063 3.04251 3.09917 3.11861 3.13637 Alpha virt. eigenvalues -- 3.15571 3.16890 3.17862 3.19514 3.21011 Alpha virt. eigenvalues -- 3.26554 3.27413 3.28262 3.29599 3.29933 Alpha virt. eigenvalues -- 3.30025 3.31733 3.36839 3.39443 3.43183 Alpha virt. eigenvalues -- 3.43675 3.44596 3.46459 3.47639 3.51281 Alpha virt. eigenvalues -- 3.51671 3.52834 3.57602 3.58045 3.59116 Alpha virt. eigenvalues -- 3.59470 3.61196 3.61954 3.63713 3.65943 Alpha virt. eigenvalues -- 3.69229 3.71689 3.76141 3.77751 3.78550 Alpha virt. eigenvalues -- 3.82168 3.88615 3.89585 3.90474 3.92102 Alpha virt. eigenvalues -- 3.94434 3.95437 3.97377 4.00183 4.05898 Alpha virt. eigenvalues -- 4.07967 4.16730 4.19517 4.20537 4.27684 Alpha virt. eigenvalues -- 4.52405 4.56495 4.65164 4.82444 4.89276 Alpha virt. eigenvalues -- 5.11081 5.18344 5.30185 5.45326 5.57490 Alpha virt. eigenvalues -- 5.93423 6.22694 6.78423 6.91516 6.93275 Alpha virt. eigenvalues -- 7.01042 7.05872 7.10887 7.22283 7.27764 Alpha virt. eigenvalues -- 7.44105 7.49837 23.77492 24.05028 24.08631 Alpha virt. eigenvalues -- 24.09134 24.14341 24.22053 24.22353 24.30850 Alpha virt. eigenvalues -- 50.10883 50.18260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058759 0.166070 0.095915 -0.277608 0.015271 -0.005756 2 O 0.166070 8.361116 0.100523 -0.124571 -0.029572 -0.011788 3 C 0.095915 0.100523 6.820317 -2.097997 0.684100 -0.290012 4 C -0.277608 -0.124571 -2.097997 8.268510 -0.445461 0.292816 5 C 0.015271 -0.029572 0.684100 -0.445461 6.980829 -0.332977 6 C -0.005756 -0.011788 -0.290012 0.292816 -0.332977 5.765688 7 C -0.001015 0.003834 0.069200 -0.258383 -0.019149 0.485179 8 C -0.021912 0.069374 -0.546362 0.616746 0.047954 0.321955 9 C -0.014457 -0.009742 0.444095 -0.435158 -1.083686 -0.277164 10 H 0.000939 0.004699 0.014512 -0.024146 -0.006235 0.000822 11 H 0.000130 0.000139 0.007698 0.008978 0.001911 0.001476 12 H 0.000012 0.000000 0.003214 0.002053 0.011577 -0.035308 13 H 0.000021 0.000051 0.005594 0.014121 -0.024615 0.372031 14 H 0.000589 0.000860 0.012743 -0.022908 0.403059 -0.057363 15 O -0.034935 -0.090822 0.377878 -0.055912 -0.038924 0.035926 16 H 0.393755 -0.061343 0.009944 0.028780 0.003736 0.000905 17 H 0.430644 -0.038250 -0.001399 0.000420 -0.004575 -0.001008 18 H 0.430644 -0.038250 -0.001399 0.000420 -0.004575 -0.001008 7 8 9 10 11 12 1 C -0.001015 -0.021912 -0.014457 0.000939 0.000130 0.000012 2 O 0.003834 0.069374 -0.009742 0.004699 0.000139 0.000000 3 C 0.069200 -0.546362 0.444095 0.014512 0.007698 0.003214 4 C -0.258383 0.616746 -0.435158 -0.024146 0.008978 0.002053 5 C -0.019149 0.047954 -1.083686 -0.006235 0.001911 0.011577 6 C 0.485179 0.321955 -0.277164 0.000822 0.001476 -0.035308 7 C 4.905444 0.506450 0.055713 0.003384 -0.020892 0.388883 8 C 0.506450 6.989147 -2.056966 -0.035289 0.357234 -0.031740 9 C 0.055713 -2.056966 9.228588 0.391649 -0.011940 0.005064 10 H 0.003384 -0.035289 0.391649 0.500194 -0.004286 -0.000252 11 H -0.020892 0.357234 -0.011940 -0.004286 0.536868 -0.004710 12 H 0.388883 -0.031740 0.005064 -0.000252 -0.004710 0.537238 13 H -0.026999 0.006790 -0.002097 0.000060 -0.000254 -0.004672 14 H 0.010686 -0.007460 0.008930 -0.000259 0.000065 -0.000240 15 O -0.004062 0.036163 -0.027486 0.000279 -0.000010 0.000003 16 H -0.000187 0.001019 -0.007338 0.000101 0.000000 0.000000 17 H 0.000172 -0.001470 0.003111 -0.000043 0.000000 0.000000 18 H 0.000172 -0.001470 0.003111 -0.000043 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000021 0.000589 -0.034935 0.393755 0.430644 0.430644 2 O 0.000051 0.000860 -0.090822 -0.061343 -0.038250 -0.038250 3 C 0.005594 0.012743 0.377878 0.009944 -0.001399 -0.001399 4 C 0.014121 -0.022908 -0.055912 0.028780 0.000420 0.000420 5 C -0.024615 0.403059 -0.038924 0.003736 -0.004575 -0.004575 6 C 0.372031 -0.057363 0.035926 0.000905 -0.001008 -0.001008 7 C -0.026999 0.010686 -0.004062 -0.000187 0.000172 0.000172 8 C 0.006790 -0.007460 0.036163 0.001019 -0.001470 -0.001470 9 C -0.002097 0.008930 -0.027486 -0.007338 0.003111 0.003111 10 H 0.000060 -0.000259 0.000279 0.000101 -0.000043 -0.000043 11 H -0.000254 0.000065 -0.000010 0.000000 0.000000 0.000000 12 H -0.004672 -0.000240 0.000003 0.000000 0.000000 0.000000 13 H 0.534849 -0.003941 0.000027 0.000000 0.000000 0.000000 14 H -0.003941 0.488275 0.005260 -0.000002 0.000011 0.000011 15 O 0.000027 0.005260 8.282871 0.003904 -0.008580 -0.008580 16 H 0.000000 -0.000002 0.003904 0.518109 -0.024718 -0.024718 17 H 0.000000 0.000011 -0.008580 -0.024718 0.508918 -0.032430 18 H 0.000000 0.000011 -0.008580 -0.024718 -0.032430 0.508918 Mulliken charges: 1 1 C -0.237065 2 O -0.302328 3 C 0.291437 4 C 0.509300 5 C -0.158667 6 C -0.264414 7 C -0.098428 8 C -0.250163 9 C -0.214225 10 H 0.153914 11 H 0.127594 12 H 0.128877 13 H 0.129033 14 H 0.161683 15 O -0.472997 16 H 0.158055 17 H 0.169196 18 H 0.169196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259382 2 O -0.302328 3 C 0.291437 4 C 0.509300 5 C 0.003017 6 C -0.135381 7 C 0.030449 8 C -0.122569 9 C -0.060311 15 O -0.472997 Electronic spatial extent (au): = 1608.8430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8917 Y= -0.2358 Z= 0.0000 Tot= 1.9064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3735 YY= -45.1427 ZZ= -61.1568 XY= 1.5916 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1492 YY= 10.0816 ZZ= -5.9325 XY= 1.5916 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1502 YYY= -26.3333 ZZZ= 0.0000 XYY= -9.0216 XXY= 3.6904 XXZ= 0.0000 XZZ= -8.4244 YZZ= -12.6901 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.1945 YYYY= -1200.0428 ZZZZ= -73.0296 XXXY= -241.9091 XXXZ= 0.0000 YYYX= -196.6992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -315.1425 XXZZ= -132.0664 YYZZ= -259.8389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -82.8755 N-N= 4.914958163835D+02 E-N=-2.056606663694D+03 KE= 4.584328674162D+02 Symmetry A' KE= 4.418215124569D+02 Symmetry A" KE= 1.661135495926D+01 B after Tr= 0.015129 0.000000 -0.001429 Rot= 1.000000 0.000000 0.000590 0.000000 Ang= 0.07 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 O,3,B14,4,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.42742452 B2=1.34127385 B3=1.48971505 B4=1.39151701 B5=1.38592185 B6=1.38991016 B7=1.38911256 B8=1.39179605 B9=1.08150332 B10=1.08257676 B11=1.08313177 B12=1.08252679 B13=1.08252156 B14=1.20260394 B15=1.08596886 B16=1.08911619 B17=1.08911619 A1=114.77034038 A2=112.76930397 A3=117.74737336 A4=119.89586378 A5=119.92355076 A6=120.19063636 A7=120.22833711 A8=119.61871953 A9=119.85641205 A10=119.91933746 A11=120.09728834 A12=121.4416179 A13=124.25744249 A14=105.81828409 A15=110.22396185 A16=110.22396185 D1=180. D2=180. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=-60.20382494 D15=60.20382494 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\6-311+G(2d,p)\C8H8O2\ZDANOVSKAIA\16- May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. Met hyl benzoate\\0,1\C,0.0063899848,0.,0.0148754485\O,-0.0120602899,0.,1. 4421807206\C,1.1984434539,0.,2.0198451719\C,1.1271868896,0.,3.50785506 38\C,2.3262939584,0.,4.2138733616\C,2.3119466368,0.,5.5997209503\C,1.1 002098068,0.,6.280561687\C,-0.0969488993,0.,5.5759733405\C,-0.08676185 67,0.,4.1886080991\H,-1.0128309206,0.,3.6299977568\H,-1.0397732957,0., 6.1080021013\H,1.0890766696,0.,7.3636362374\H,3.2439891608,0.,6.150321 5133\H,3.2556673086,0.,3.6587894993\O,2.2236585021,0.,1.3912035146\H,- 1.0345408527,0.,-0.2946263438\H,0.5190475673,0.8868646696,-0.355026356 3\H,0.5190475673,-0.8868646696,-0.3550263563\\Version=EM64L-G09RevD.01 \State=1-A'\HF=-460.0763294\RMSD=6.491e-09\RMSF=4.553e-05\Dipole=-0.66 75241,0.,0.3419869\Quadrupole=-0.8371006,-4.4106491,5.2477497,0.,4.486 5559,0.\PG=CS [SG(C8H6O2),X(H2)]\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 41 minutes 40.1 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 11:54:08 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-13362/124355/Gau-3131.chk" ------------------- 11. Methyl benzoate ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0102742197,0.,0.0137165539 O,0,-0.008176055,0.,1.441021826 C,0,1.2023276888,0.,2.0186862773 C,0,1.1310711245,0.,3.5066961692 C,0,2.3301781933,0.,4.212714467 C,0,2.3158308716,0.,5.5985620557 C,0,1.1040940417,0.,6.2794027924 C,0,-0.0930646644,0.,5.5748144459 C,0,-0.0828776218,0.,4.1874492044 H,0,-1.0089466857,0.,3.6288388622 H,0,-1.0358890608,0.,6.1068432067 H,0,1.0929609045,0.,7.3624773428 H,0,3.2478733957,0.,6.1491626187 H,0,3.2595515435,0.,3.6576306047 O,0,2.227542737,0.,1.39004462 H,0,-1.0306566179,0.,-0.2957852384 H,0,0.5229318022,0.8868646696,-0.3561852509 H,0,0.5229318022,-0.8868646696,-0.3561852509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4274 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3413 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.2026 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3915 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3918 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3859 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3899 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3891 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3874 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 105.8183 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.224 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.224 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 110.7562 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 110.7562 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.0359 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7703 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.7693 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 122.9733 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 124.2574 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.7474 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.0243 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.2283 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.8959 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 118.6625 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 121.4416 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.9236 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.9792 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 120.0973 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.1906 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.9193 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 119.89 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.0583 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.0853 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.8564 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.7034 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.6187 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.6779 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -60.2038 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 60.2038 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(15,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(15,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,8,9,10) 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 0.010274 0.000000 0.013717 2 8 0 -0.008176 0.000000 1.441022 3 6 0 1.202328 0.000000 2.018686 4 6 0 1.131071 0.000000 3.506696 5 6 0 2.330178 0.000000 4.212714 6 6 0 2.315831 0.000000 5.598562 7 6 0 1.104094 0.000000 6.279403 8 6 0 -0.093065 0.000000 5.574814 9 6 0 -0.082878 0.000000 4.187449 10 1 0 -1.008947 0.000000 3.628839 11 1 0 -1.035889 0.000000 6.106843 12 1 0 1.092961 0.000000 7.362477 13 1 0 3.247873 0.000000 6.149163 14 1 0 3.259552 0.000000 3.657631 15 8 0 2.227543 0.000000 1.390045 16 1 0 -1.030657 0.000000 -0.295785 17 1 0 0.522932 0.886865 -0.356185 18 1 0 0.522932 -0.886865 -0.356185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427425 0.000000 3 C 2.332573 1.341274 0.000000 4 C 3.668391 2.359003 1.489715 0.000000 5 C 4.797243 3.626318 2.466943 1.391517 0.000000 6 C 6.042027 4.762998 3.749053 2.404071 1.385922 7 C 6.360445 4.964582 4.261849 2.772838 2.403015 8 C 5.562058 4.134664 3.784718 2.403252 2.779824 9 C 4.174772 2.747443 2.520969 1.391796 2.413188 10 H 3.756051 2.405844 2.735384 2.143501 3.389788 11 H 6.182285 4.777665 4.660755 3.384742 3.862400 12 H 7.428088 6.022968 5.344910 3.855970 3.384038 13 H 6.937272 5.724373 4.609240 3.385776 2.142894 14 H 4.882204 3.948594 2.630268 2.133825 1.082522 15 O 2.609705 2.236300 1.202604 2.383792 2.824535 16 H 1.085969 2.015432 3.216053 4.374006 5.623325 17 H 1.089116 2.073296 2.624523 4.009765 4.992746 18 H 1.089116 2.073296 2.624523 4.009765 4.992746 6 7 8 9 10 6 C 0.000000 7 C 1.389910 0.000000 8 C 2.409013 1.389113 0.000000 9 C 2.782992 2.405238 1.387403 0.000000 10 H 3.864448 3.389754 2.150735 1.081503 0.000000 11 H 3.390041 2.146929 1.082577 2.142966 2.478151 12 H 2.146348 1.083132 2.145319 3.385764 4.284632 13 H 1.082527 2.147732 3.389947 3.865517 4.946974 14 H 2.158199 3.394066 3.862076 3.384160 4.268595 15 O 4.209443 5.016768 4.785135 3.628156 3.935361 16 H 6.778076 6.913050 5.945000 4.582322 3.924684 17 H 6.281722 6.719770 6.028494 4.668849 4.360458 18 H 6.281722 6.719770 6.028494 4.668849 4.360458 11 12 13 14 15 11 H 0.000000 12 H 2.471562 0.000000 13 H 4.283971 2.473010 0.000000 14 H 4.944639 4.291853 2.491559 0.000000 15 O 5.735693 6.079246 4.867266 2.491383 0.000000 16 H 6.402631 7.947247 7.735837 5.833985 3.668499 17 H 6.707249 7.790328 7.108543 4.938252 2.596449 18 H 6.707249 7.790328 7.108543 4.938252 2.596449 16 17 18 16 H 0.000000 17 H 1.789920 0.000000 18 H 1.789920 1.773729 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 -1.038392 -3.256548 0.000000 2 8 0 -0.220190 -2.086895 0.000000 3 6 0 -0.896009 -0.928325 0.000000 4 6 0 0.000000 0.261809 0.000000 5 6 0 -0.594189 1.520085 0.000000 6 6 0 0.197297 2.657771 0.000000 7 6 0 1.582122 2.538983 0.000000 8 6 0 2.175505 1.282985 0.000000 9 6 0 1.386604 0.141704 0.000000 10 1 0 1.837984 -0.841101 0.000000 11 1 0 3.254289 1.192446 0.000000 12 1 0 2.200622 3.428157 0.000000 13 1 0 -0.263527 3.637314 0.000000 14 1 0 -1.674823 1.583996 0.000000 15 8 0 -2.097261 -0.871311 0.000000 16 1 0 -0.351910 -4.098018 0.000000 17 1 0 -1.670327 -3.273965 0.886865 18 1 0 -1.670327 -3.273965 -0.886865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5707552 0.8479990 0.6882192 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A' symmetry. There are 92 symmetry adapted cartesian basis functions of A" symmetry. There are 226 symmetry adapted basis functions of A' symmetry. There are 92 symmetry adapted basis functions of A" symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.4958163835 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 318 RedAO= T EigKep= 2.80D-06 NBF= 226 92 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 226 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124355/Gau-3131.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') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -460.076329369 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.20017164D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.88D-14 1.85D-09 XBig12= 7.71D+01 4.67D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.88D-14 1.85D-09 XBig12= 1.28D+01 5.94D-01. 54 vectors produced by pass 2 Test12= 1.88D-14 1.85D-09 XBig12= 2.57D-01 8.68D-02. 54 vectors produced by pass 3 Test12= 1.88D-14 1.85D-09 XBig12= 2.37D-03 5.96D-03. 54 vectors produced by pass 4 Test12= 1.88D-14 1.85D-09 XBig12= 1.36D-05 4.29D-04. 54 vectors produced by pass 5 Test12= 1.88D-14 1.85D-09 XBig12= 6.18D-08 3.49D-05. 42 vectors produced by pass 6 Test12= 1.88D-14 1.85D-09 XBig12= 2.36D-10 1.47D-06. 19 vectors produced by pass 7 Test12= 1.88D-14 1.85D-09 XBig12= 2.94D-12 2.60D-07. 13 vectors produced by pass 8 Test12= 1.88D-14 1.85D-09 XBig12= 1.70D-13 6.38D-08. 12 vectors produced by pass 9 Test12= 1.88D-14 1.85D-09 XBig12= 1.46D-14 1.64D-08. 7 vectors produced by pass 10 Test12= 1.88D-14 1.85D-09 XBig12= 4.41D-16 4.23D-09. 7 vectors produced by pass 11 Test12= 1.88D-14 1.85D-09 XBig12= 1.08D-15 5.69D-09. 7 vectors produced by pass 12 Test12= 1.88D-14 1.85D-09 XBig12= 4.85D-15 8.66D-09. 7 vectors produced by pass 13 Test12= 1.88D-14 1.85D-09 XBig12= 5.42D-15 1.15D-08. 7 vectors produced by pass 14 Test12= 1.88D-14 1.85D-09 XBig12= 8.00D-15 1.27D-08. 7 vectors produced by pass 15 Test12= 1.88D-14 1.85D-09 XBig12= 3.13D-15 6.77D-09. 7 vectors produced by pass 16 Test12= 1.88D-14 1.85D-09 XBig12= 3.57D-15 6.71D-09. 6 vectors produced by pass 17 Test12= 1.88D-14 1.85D-09 XBig12= 7.49D-16 3.94D-09. 6 vectors produced by pass 18 Test12= 1.88D-14 1.85D-09 XBig12= 5.41D-15 8.47D-09. 6 vectors produced by pass 19 Test12= 1.88D-14 1.85D-09 XBig12= 1.34D-15 4.79D-09. 4 vectors produced by pass 20 Test12= 1.88D-14 1.85D-09 XBig12= 4.25D-16 2.47D-09. 4 vectors produced by pass 21 Test12= 1.88D-14 1.85D-09 XBig12= 2.46D-15 5.83D-09. 4 vectors produced by pass 22 Test12= 1.88D-14 1.85D-09 XBig12= 2.34D-15 9.29D-09. 4 vectors produced by pass 23 Test12= 1.88D-14 1.85D-09 XBig12= 1.47D-15 5.16D-09. 4 vectors produced by pass 24 Test12= 1.88D-14 1.85D-09 XBig12= 2.89D-15 6.58D-09. 4 vectors produced by pass 25 Test12= 1.88D-14 1.85D-09 XBig12= 1.62D-15 4.58D-09. 4 vectors produced by pass 26 Test12= 1.88D-14 1.85D-09 XBig12= 2.01D-15 5.47D-09. 4 vectors produced by pass 27 Test12= 1.88D-14 1.85D-09 XBig12= 8.56D-16 3.59D-09. 4 vectors produced by pass 28 Test12= 1.88D-14 1.85D-09 XBig12= 2.76D-15 5.31D-09. 4 vectors produced by pass 29 Test12= 1.88D-14 1.85D-09 XBig12= 1.26D-15 4.95D-09. 4 vectors produced by pass 30 Test12= 1.88D-14 1.85D-09 XBig12= 2.06D-15 4.54D-09. 4 vectors produced by pass 31 Test12= 1.88D-14 1.85D-09 XBig12= 1.30D-15 3.93D-09. 4 vectors produced by pass 32 Test12= 1.88D-14 1.85D-09 XBig12= 1.78D-15 4.56D-09. 4 vectors produced by pass 33 Test12= 1.88D-14 1.85D-09 XBig12= 1.11D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 533 with 54 vectors. Isotropic polarizability for W= 0.000000 97.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.67351 -19.61417 -10.67538 -10.59248 -10.56143 Alpha occ. eigenvalues -- -10.55564 -10.55538 -10.55297 -10.55210 -10.55144 Alpha occ. eigenvalues -- -1.24274 -1.14642 -0.97848 -0.88046 -0.85711 Alpha occ. eigenvalues -- -0.82209 -0.72216 -0.70104 -0.65558 -0.62777 Alpha occ. eigenvalues -- -0.57425 -0.57351 -0.56470 -0.52852 -0.52418 Alpha occ. eigenvalues -- -0.50183 -0.49028 -0.48277 -0.44269 -0.44009 Alpha occ. eigenvalues -- -0.42829 -0.41267 -0.38101 -0.36047 -0.32037 Alpha occ. eigenvalues -- -0.31895 Alpha virt. eigenvalues -- -0.02085 0.00950 0.01072 0.01827 0.02827 Alpha virt. eigenvalues -- 0.03637 0.04409 0.04764 0.05281 0.06743 Alpha virt. eigenvalues -- 0.06778 0.07429 0.08470 0.08679 0.09351 Alpha virt. eigenvalues -- 0.10310 0.10336 0.11570 0.13319 0.13964 Alpha virt. eigenvalues -- 0.14941 0.15039 0.15612 0.16190 0.16358 Alpha virt. eigenvalues -- 0.17179 0.17799 0.18816 0.19834 0.20053 Alpha virt. eigenvalues -- 0.20617 0.20863 0.21924 0.22402 0.22745 Alpha virt. eigenvalues -- 0.23513 0.23896 0.24194 0.24872 0.25072 Alpha virt. eigenvalues -- 0.26095 0.26862 0.27655 0.28196 0.28340 Alpha virt. eigenvalues -- 0.29733 0.31488 0.31646 0.32504 0.33138 Alpha virt. eigenvalues -- 0.34375 0.34719 0.35663 0.36350 0.37534 Alpha virt. eigenvalues -- 0.39699 0.41856 0.45462 0.45490 0.48358 Alpha virt. eigenvalues -- 0.49461 0.49921 0.52754 0.53370 0.54429 Alpha virt. eigenvalues -- 0.55492 0.55649 0.55806 0.55904 0.57659 Alpha virt. eigenvalues -- 0.58815 0.58856 0.61099 0.61642 0.62655 Alpha virt. eigenvalues -- 0.63437 0.64407 0.65006 0.65104 0.67244 Alpha virt. eigenvalues -- 0.67850 0.68815 0.70571 0.70808 0.71599 Alpha virt. eigenvalues -- 0.72002 0.72949 0.74621 0.75659 0.77267 Alpha virt. eigenvalues -- 0.78332 0.79877 0.81273 0.82588 0.83179 Alpha virt. eigenvalues -- 0.83730 0.84797 0.85012 0.86201 0.87571 Alpha virt. eigenvalues -- 0.88409 0.88841 0.89913 0.92314 0.93733 Alpha virt. eigenvalues -- 0.94190 0.97439 1.01303 1.03418 1.05013 Alpha virt. eigenvalues -- 1.06972 1.07180 1.08565 1.12500 1.14580 Alpha virt. eigenvalues -- 1.15912 1.16448 1.17924 1.20940 1.21183 Alpha virt. eigenvalues -- 1.23679 1.24178 1.24472 1.27803 1.28581 Alpha virt. eigenvalues -- 1.29420 1.31632 1.32835 1.35708 1.37067 Alpha virt. eigenvalues -- 1.37146 1.37317 1.38967 1.39436 1.46488 Alpha virt. eigenvalues -- 1.47144 1.49347 1.51119 1.52311 1.55722 Alpha virt. eigenvalues -- 1.56189 1.59947 1.60008 1.61179 1.61996 Alpha virt. eigenvalues -- 1.64227 1.66564 1.68062 1.72007 1.74935 Alpha virt. eigenvalues -- 1.76821 1.79383 1.81597 1.84159 1.89260 Alpha virt. eigenvalues -- 1.89662 1.92931 1.94624 1.97034 2.01624 Alpha virt. eigenvalues -- 2.03162 2.06177 2.12800 2.18811 2.20005 Alpha virt. eigenvalues -- 2.23105 2.23262 2.26206 2.29945 2.32866 Alpha virt. eigenvalues -- 2.36368 2.37170 2.38674 2.41085 2.44952 Alpha virt. eigenvalues -- 2.54666 2.60113 2.61660 2.67386 2.67687 Alpha virt. eigenvalues -- 2.68116 2.70584 2.70828 2.73450 2.75857 Alpha virt. eigenvalues -- 2.77149 2.78011 2.78831 2.83284 2.83413 Alpha virt. eigenvalues -- 2.89404 2.89715 2.89942 2.95221 3.00936 Alpha virt. eigenvalues -- 3.02063 3.04251 3.09917 3.11861 3.13637 Alpha virt. eigenvalues -- 3.15571 3.16890 3.17862 3.19514 3.21011 Alpha virt. eigenvalues -- 3.26554 3.27413 3.28262 3.29599 3.29933 Alpha virt. eigenvalues -- 3.30025 3.31733 3.36839 3.39443 3.43183 Alpha virt. eigenvalues -- 3.43675 3.44596 3.46459 3.47639 3.51281 Alpha virt. eigenvalues -- 3.51671 3.52834 3.57602 3.58045 3.59116 Alpha virt. eigenvalues -- 3.59470 3.61196 3.61954 3.63713 3.65943 Alpha virt. eigenvalues -- 3.69229 3.71689 3.76141 3.77751 3.78550 Alpha virt. eigenvalues -- 3.82168 3.88615 3.89585 3.90474 3.92102 Alpha virt. eigenvalues -- 3.94434 3.95437 3.97377 4.00183 4.05898 Alpha virt. eigenvalues -- 4.07967 4.16730 4.19517 4.20537 4.27684 Alpha virt. eigenvalues -- 4.52405 4.56495 4.65164 4.82444 4.89276 Alpha virt. eigenvalues -- 5.11081 5.18344 5.30185 5.45326 5.57490 Alpha virt. eigenvalues -- 5.93423 6.22694 6.78423 6.91516 6.93275 Alpha virt. eigenvalues -- 7.01042 7.05872 7.10887 7.22283 7.27764 Alpha virt. eigenvalues -- 7.44105 7.49837 23.77492 24.05028 24.08631 Alpha virt. eigenvalues -- 24.09134 24.14341 24.22053 24.22353 24.30850 Alpha virt. eigenvalues -- 50.10883 50.18260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058759 0.166070 0.095915 -0.277608 0.015271 -0.005756 2 O 0.166070 8.361116 0.100523 -0.124571 -0.029572 -0.011788 3 C 0.095915 0.100523 6.820318 -2.097998 0.684100 -0.290012 4 C -0.277608 -0.124571 -2.097998 8.268511 -0.445462 0.292817 5 C 0.015271 -0.029572 0.684100 -0.445462 6.980830 -0.332978 6 C -0.005756 -0.011788 -0.290012 0.292817 -0.332978 5.765688 7 C -0.001015 0.003834 0.069200 -0.258383 -0.019149 0.485179 8 C -0.021912 0.069374 -0.546362 0.616746 0.047954 0.321955 9 C -0.014457 -0.009742 0.444095 -0.435158 -1.083686 -0.277164 10 H 0.000939 0.004699 0.014512 -0.024146 -0.006235 0.000822 11 H 0.000130 0.000139 0.007698 0.008978 0.001911 0.001476 12 H 0.000012 0.000000 0.003214 0.002053 0.011577 -0.035308 13 H 0.000021 0.000051 0.005594 0.014121 -0.024615 0.372031 14 H 0.000589 0.000860 0.012743 -0.022908 0.403059 -0.057363 15 O -0.034935 -0.090823 0.377878 -0.055912 -0.038924 0.035926 16 H 0.393755 -0.061343 0.009944 0.028780 0.003736 0.000905 17 H 0.430644 -0.038250 -0.001399 0.000420 -0.004575 -0.001008 18 H 0.430644 -0.038250 -0.001399 0.000420 -0.004575 -0.001008 7 8 9 10 11 12 1 C -0.001015 -0.021912 -0.014457 0.000939 0.000130 0.000012 2 O 0.003834 0.069374 -0.009742 0.004699 0.000139 0.000000 3 C 0.069200 -0.546362 0.444095 0.014512 0.007698 0.003214 4 C -0.258383 0.616746 -0.435158 -0.024146 0.008978 0.002053 5 C -0.019149 0.047954 -1.083686 -0.006235 0.001911 0.011577 6 C 0.485179 0.321955 -0.277164 0.000822 0.001476 -0.035308 7 C 4.905444 0.506449 0.055713 0.003384 -0.020892 0.388883 8 C 0.506449 6.989147 -2.056966 -0.035289 0.357234 -0.031740 9 C 0.055713 -2.056966 9.228588 0.391649 -0.011940 0.005064 10 H 0.003384 -0.035289 0.391649 0.500194 -0.004286 -0.000252 11 H -0.020892 0.357234 -0.011940 -0.004286 0.536868 -0.004710 12 H 0.388883 -0.031740 0.005064 -0.000252 -0.004710 0.537238 13 H -0.026999 0.006790 -0.002097 0.000060 -0.000254 -0.004672 14 H 0.010686 -0.007460 0.008930 -0.000259 0.000065 -0.000240 15 O -0.004062 0.036163 -0.027486 0.000279 -0.000010 0.000003 16 H -0.000187 0.001019 -0.007338 0.000101 0.000000 0.000000 17 H 0.000172 -0.001470 0.003111 -0.000043 0.000000 0.000000 18 H 0.000172 -0.001470 0.003111 -0.000043 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000021 0.000589 -0.034935 0.393755 0.430644 0.430644 2 O 0.000051 0.000860 -0.090823 -0.061343 -0.038250 -0.038250 3 C 0.005594 0.012743 0.377878 0.009944 -0.001399 -0.001399 4 C 0.014121 -0.022908 -0.055912 0.028780 0.000420 0.000420 5 C -0.024615 0.403059 -0.038924 0.003736 -0.004575 -0.004575 6 C 0.372031 -0.057363 0.035926 0.000905 -0.001008 -0.001008 7 C -0.026999 0.010686 -0.004062 -0.000187 0.000172 0.000172 8 C 0.006790 -0.007460 0.036163 0.001019 -0.001470 -0.001470 9 C -0.002097 0.008930 -0.027486 -0.007338 0.003111 0.003111 10 H 0.000060 -0.000259 0.000279 0.000101 -0.000043 -0.000043 11 H -0.000254 0.000065 -0.000010 0.000000 0.000000 0.000000 12 H -0.004672 -0.000240 0.000003 0.000000 0.000000 0.000000 13 H 0.534849 -0.003941 0.000027 0.000000 0.000000 0.000000 14 H -0.003941 0.488275 0.005260 -0.000002 0.000011 0.000011 15 O 0.000027 0.005260 8.282871 0.003904 -0.008580 -0.008580 16 H 0.000000 -0.000002 0.003904 0.518109 -0.024718 -0.024718 17 H 0.000000 0.000011 -0.008580 -0.024718 0.508918 -0.032430 18 H 0.000000 0.000011 -0.008580 -0.024718 -0.032430 0.508918 Mulliken charges: 1 1 C -0.237065 2 O -0.302328 3 C 0.291437 4 C 0.509300 5 C -0.158667 6 C -0.264414 7 C -0.098428 8 C -0.250163 9 C -0.214225 10 H 0.153914 11 H 0.127594 12 H 0.128878 13 H 0.129033 14 H 0.161683 15 O -0.472997 16 H 0.158055 17 H 0.169196 18 H 0.169196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259382 2 O -0.302328 3 C 0.291437 4 C 0.509300 5 C 0.003017 6 C -0.135380 7 C 0.030449 8 C -0.122569 9 C -0.060311 15 O -0.472997 APT charges: 1 1 C 0.477051 2 O -0.926864 3 C 1.353054 4 C -0.207856 5 C -0.024691 6 C -0.077017 7 C 0.000524 8 C -0.080930 9 C -0.023176 10 H 0.081977 11 H 0.044573 12 H 0.048192 13 H 0.045879 14 H 0.089550 15 O -0.791059 16 H 0.009357 17 H -0.009283 18 H -0.009283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467843 2 O -0.926864 3 C 1.353054 4 C -0.207856 5 C 0.064859 6 C -0.031138 7 C 0.048716 8 C -0.036357 9 C 0.058801 15 O -0.791059 Electronic spatial extent (au): = 1608.8430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8917 Y= -0.2358 Z= 0.0000 Tot= 1.9064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3735 YY= -45.1427 ZZ= -61.1568 XY= 1.5916 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1492 YY= 10.0816 ZZ= -5.9325 XY= 1.5916 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1502 YYY= -26.3333 ZZZ= 0.0000 XYY= -9.0216 XXY= 3.6904 XXZ= 0.0000 XZZ= -8.4244 YZZ= -12.6901 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.1945 YYYY= -1200.0428 ZZZZ= -73.0296 XXXY= -241.9091 XXXZ= 0.0000 YYYX= -196.6992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -315.1425 XXZZ= -132.0664 YYZZ= -259.8389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -82.8755 N-N= 4.914958163835D+02 E-N=-2.056606663012D+03 KE= 4.584328670960D+02 Symmetry A' KE= 4.418215123056D+02 Symmetry A" KE= 1.661135479041D+01 Exact polarizability: 108.065 12.121 124.445 0.000 0.000 58.720 Approx polarizability: 144.511 3.698 142.306 0.000 0.000 79.160 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 --- -10.6258 -0.0006 0.0004 0.0008 11.4143 21.0514 Low frequencies --- 59.3784 110.2588 169.0958 Diagonal vibrational polarizability: 5.9500532 15.9678187 26.5214588 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 -- 58.2428 110.1966 169.0499 Red. masses -- 5.0530 3.6110 3.9210 Frc consts -- 0.0101 0.0258 0.0660 IR Inten -- 1.9974 1.6534 1.9694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.24 0.28 -0.02 0.00 2 8 0.00 0.00 0.17 0.00 0.00 -0.22 0.04 0.13 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.11 -0.11 0.05 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.17 -0.14 0.07 0.00 5 6 0.00 0.00 0.14 0.00 0.00 -0.12 -0.03 0.12 0.00 6 6 0.00 0.00 0.22 0.00 0.00 0.04 0.10 0.04 0.00 7 6 0.00 0.00 0.07 0.00 0.00 0.16 0.09 -0.10 0.00 8 6 0.00 0.00 -0.15 0.00 0.00 0.09 -0.03 -0.15 0.00 9 6 0.00 0.00 -0.20 0.00 0.00 -0.08 -0.15 -0.06 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 -0.12 -0.26 -0.10 0.00 11 1 0.00 0.00 -0.27 0.00 0.00 0.18 -0.04 -0.27 0.00 12 1 0.00 0.00 0.12 0.00 0.00 0.31 0.17 -0.15 0.00 13 1 0.00 0.00 0.40 0.00 0.00 0.09 0.21 0.09 0.00 14 1 0.00 0.00 0.24 0.00 0.00 -0.18 -0.02 0.24 0.00 15 8 0.00 0.00 -0.32 0.00 0.00 0.10 -0.12 -0.07 0.00 16 1 0.00 0.00 0.41 0.00 0.00 0.22 0.46 0.12 0.00 17 1 -0.12 0.11 0.13 0.25 0.18 0.42 0.29 -0.16 0.00 18 1 0.12 -0.11 0.13 -0.25 -0.18 0.42 0.29 -0.16 0.00 4 5 6 A" A" A' Frequencies -- 192.3249 209.0567 341.8105 Red. masses -- 1.1182 3.7769 4.6029 Frc consts -- 0.0244 0.0973 0.3169 IR Inten -- 0.1357 1.9604 16.2495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.11 0.18 -0.18 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.25 -0.15 0.04 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.06 -0.08 0.06 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.18 0.10 -0.08 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.19 0.03 -0.13 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 0.00 7 6 0.00 0.00 0.03 0.00 0.00 0.18 -0.06 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 -0.19 0.11 -0.04 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 -0.25 0.17 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.08 0.03 0.12 0.00 12 1 0.00 0.00 0.06 0.00 0.00 0.41 -0.11 0.03 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.07 -0.13 -0.11 0.00 14 1 0.00 0.00 -0.03 0.00 0.00 -0.24 0.03 -0.23 0.00 15 8 0.00 0.00 0.06 0.00 0.00 0.10 -0.07 0.33 0.00 16 1 0.00 0.00 0.54 0.00 0.00 -0.48 0.45 0.04 0.00 17 1 -0.42 0.26 -0.32 0.06 -0.34 -0.08 0.20 -0.39 0.01 18 1 0.42 -0.26 -0.32 -0.06 0.34 -0.08 0.20 -0.39 -0.01 7 8 9 A' A" A" Frequencies -- 362.6994 413.3365 454.3812 Red. masses -- 5.6416 2.8378 3.5395 Frc consts -- 0.4373 0.2857 0.4306 IR Inten -- 0.4428 0.0381 0.6612 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.16 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 3 6 0.10 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.13 4 6 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.32 5 6 -0.11 -0.13 0.00 0.00 0.00 0.21 0.00 0.00 -0.08 6 6 -0.15 -0.15 0.00 0.00 0.00 -0.21 0.00 0.00 -0.13 7 6 -0.15 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.23 8 6 -0.05 -0.16 0.00 0.00 0.00 0.20 0.00 0.00 -0.15 9 6 0.00 -0.16 0.00 0.00 0.00 -0.21 0.00 0.00 -0.06 10 1 -0.08 -0.19 0.00 0.00 0.00 -0.49 0.00 0.00 -0.32 11 1 -0.04 -0.07 0.00 0.00 0.00 0.41 0.00 0.00 -0.43 12 1 -0.17 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.43 13 1 -0.10 -0.13 0.00 0.00 0.00 -0.47 0.00 0.00 -0.40 14 1 -0.12 -0.26 0.00 0.00 0.00 0.44 0.00 0.00 -0.36 15 8 0.10 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 16 1 -0.10 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.05 17 1 0.03 0.41 -0.01 0.00 0.00 0.01 0.03 0.06 0.04 18 1 0.03 0.41 0.01 0.00 0.00 0.01 -0.03 -0.06 0.04 10 11 12 A' A' A' Frequencies -- 489.6192 632.6264 694.4670 Red. masses -- 7.1015 6.3941 6.2197 Frc consts -- 1.0030 1.5077 1.7674 IR Inten -- 4.9296 0.4334 7.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.22 0.00 0.00 0.01 0.00 -0.05 -0.10 0.00 2 8 -0.07 0.22 0.00 0.01 -0.01 0.00 -0.15 0.04 0.00 3 6 -0.22 0.03 0.00 0.00 0.01 0.00 0.03 0.12 0.00 4 6 0.11 -0.14 0.00 0.11 -0.08 0.00 0.16 0.22 0.00 5 6 0.15 -0.19 0.00 0.31 0.07 0.00 -0.13 0.17 0.00 6 6 0.02 -0.10 0.00 -0.05 0.34 0.00 -0.16 0.17 0.00 7 6 0.02 0.09 0.00 -0.12 0.08 0.00 -0.16 -0.23 0.00 8 6 0.10 0.11 0.00 -0.34 -0.07 0.00 0.23 -0.08 0.00 9 6 0.20 0.00 0.00 0.04 -0.32 0.00 0.24 -0.07 0.00 10 1 0.38 0.08 0.00 0.20 -0.24 0.00 -0.01 -0.18 0.00 11 1 0.11 0.20 0.00 -0.33 0.10 0.00 0.26 0.27 0.00 12 1 -0.08 0.16 0.00 0.23 -0.16 0.00 -0.17 -0.22 0.00 13 1 -0.14 -0.18 0.00 -0.21 0.27 0.00 0.14 0.31 0.00 14 1 0.15 -0.25 0.00 0.30 -0.09 0.00 -0.15 -0.11 0.00 15 8 -0.27 -0.29 0.00 0.01 -0.02 0.00 0.02 -0.17 0.00 16 1 0.06 0.25 0.00 -0.01 -0.01 0.00 0.16 0.07 0.00 17 1 0.02 0.20 -0.01 0.00 0.01 0.00 -0.03 -0.24 0.01 18 1 0.02 0.20 0.01 0.00 0.01 0.00 -0.03 -0.24 -0.01 13 14 15 A" A" A" Frequencies -- 706.9837 731.2542 836.0640 Red. masses -- 2.6776 1.6817 3.1597 Frc consts -- 0.7885 0.5298 1.3013 IR Inten -- 10.2553 95.8293 0.8369 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 -0.01 2 8 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.07 3 6 0.00 0.00 0.09 0.00 0.00 -0.20 0.00 0.00 0.32 4 6 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.24 5 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.04 6 6 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 0.03 7 6 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 0.10 8 6 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.02 9 6 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.04 10 1 0.00 0.00 -0.53 0.00 0.00 -0.33 0.00 0.00 0.08 11 1 0.00 0.00 0.05 0.00 0.00 -0.53 0.00 0.00 -0.48 12 1 0.00 0.00 -0.56 0.00 0.00 -0.42 0.00 0.00 -0.53 13 1 0.00 0.00 0.06 0.00 0.00 -0.53 0.00 0.00 -0.52 14 1 0.00 0.00 -0.50 0.00 0.00 -0.31 0.00 0.00 0.08 15 8 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.09 16 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 17 1 0.01 0.02 0.01 -0.02 -0.04 -0.01 0.03 0.05 0.01 18 1 -0.01 -0.02 0.01 0.02 0.04 -0.01 -0.03 -0.05 0.01 16 17 18 A' A" A" Frequencies -- 852.0445 870.6615 972.2048 Red. masses -- 5.0375 1.2514 1.4443 Frc consts -- 2.1547 0.5589 0.8043 IR Inten -- 7.6978 0.0009 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.19 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 4 6 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 5 6 -0.03 0.08 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 6 6 -0.06 0.13 0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 7 6 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.09 8 6 0.16 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.04 9 6 0.11 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.12 10 1 0.10 -0.02 0.00 0.00 0.00 -0.51 0.00 0.00 0.63 11 1 0.18 0.18 0.00 0.00 0.00 -0.49 0.00 0.00 -0.23 12 1 -0.07 -0.06 0.00 0.00 0.00 0.02 0.00 0.00 -0.52 13 1 0.08 0.20 0.00 0.00 0.00 0.53 0.00 0.00 0.07 14 1 -0.04 0.06 0.00 0.00 0.00 0.43 0.00 0.00 0.48 15 8 -0.24 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.44 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.01 0.33 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.01 0.33 0.03 0.00 0.00 0.00 0.01 0.01 0.00 19 20 21 A" A' A" Frequencies -- 1007.9515 1024.6972 1028.7104 Red. masses -- 1.3810 6.4103 1.3168 Frc consts -- 0.8266 3.9657 0.8210 IR Inten -- 0.2403 3.5341 0.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.17 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.14 -0.06 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.02 -0.17 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.02 -0.06 -0.13 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.12 0.30 -0.03 0.00 0.00 0.00 0.04 6 6 0.00 0.00 -0.08 -0.09 0.16 0.00 0.00 0.00 -0.08 7 6 0.00 0.00 -0.02 -0.16 -0.26 0.00 0.00 0.00 0.11 8 6 0.00 0.00 0.09 0.15 -0.03 0.00 0.00 0.00 -0.08 9 6 0.00 0.00 -0.07 -0.17 0.31 0.00 0.00 0.00 0.03 10 1 0.00 0.00 0.37 -0.20 0.31 0.00 0.00 0.00 -0.20 11 1 0.00 0.00 -0.46 0.13 -0.12 0.00 0.00 0.00 0.47 12 1 0.00 0.00 0.12 -0.11 -0.30 0.00 0.00 0.00 -0.65 13 1 0.00 0.00 0.44 -0.09 0.16 0.00 0.00 0.00 0.46 14 1 0.00 0.00 -0.64 0.31 -0.09 0.00 0.00 0.00 -0.27 15 8 0.00 0.00 0.00 0.05 0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.17 0.24 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 22 23 24 A' A' A' Frequencies -- 1031.9263 1061.2543 1106.7046 Red. masses -- 6.4072 2.0014 1.4673 Frc consts -- 4.0199 1.3281 1.0588 IR Inten -- 6.5163 14.0243 11.6320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.29 0.00 -0.03 -0.05 0.00 0.02 0.03 0.00 2 8 0.21 0.14 0.00 0.04 0.04 0.00 -0.02 -0.03 0.00 3 6 -0.03 0.24 0.00 0.00 0.04 0.00 0.00 0.00 0.00 4 6 0.06 0.14 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 5 6 0.28 -0.04 0.00 0.03 -0.07 0.00 0.08 0.06 0.00 6 6 0.06 -0.15 0.00 -0.12 0.09 0.00 0.00 -0.08 0.00 7 6 -0.15 -0.17 0.00 0.08 0.12 0.00 -0.05 0.04 0.00 8 6 -0.10 0.01 0.00 0.14 -0.08 0.00 0.08 0.03 0.00 9 6 -0.08 0.19 0.00 -0.07 -0.01 0.00 -0.03 -0.10 0.00 10 1 -0.16 0.17 0.00 -0.43 -0.18 0.00 -0.42 -0.29 0.00 11 1 -0.12 0.05 0.00 0.12 -0.45 0.00 0.11 0.30 0.00 12 1 -0.25 -0.12 0.00 0.07 0.14 0.00 -0.36 0.25 0.00 13 1 -0.03 -0.21 0.00 -0.49 -0.07 0.00 -0.25 -0.20 0.00 14 1 0.30 -0.03 0.00 0.00 -0.45 0.00 0.12 0.53 0.00 15 8 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.23 -0.34 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 17 1 -0.14 -0.14 0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 18 1 -0.14 -0.14 -0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 25 26 27 A' A' A" Frequencies -- 1164.3093 1181.2717 1192.7754 Red. masses -- 3.1060 1.1547 1.2834 Frc consts -- 2.4808 0.9493 1.0758 IR Inten -- 71.7938 1.3782 1.2462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.14 2 8 0.09 0.20 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 3 6 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.14 -0.20 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 0.08 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 8 6 0.09 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 9 6 0.02 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.43 0.14 0.00 -0.11 -0.03 0.00 0.00 0.00 -0.01 11 1 0.11 0.08 0.00 0.02 0.44 0.00 0.00 0.00 0.00 12 1 -0.03 0.01 0.00 0.61 -0.42 0.00 0.00 0.00 0.00 13 1 -0.03 0.09 0.00 -0.42 -0.19 0.00 0.00 0.00 0.00 14 1 0.00 0.53 0.00 -0.01 0.12 0.00 0.00 0.00 0.00 15 8 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.28 0.28 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.32 17 1 -0.04 -0.27 0.07 0.00 0.01 0.00 -0.43 -0.47 -0.17 18 1 -0.04 -0.27 -0.07 0.00 0.01 0.00 0.43 0.47 -0.17 28 29 30 A' A' A' Frequencies -- 1196.2395 1233.1402 1326.9143 Red. masses -- 1.1836 1.6907 3.4664 Frc consts -- 0.9979 1.5147 3.5959 IR Inten -- 37.4267 33.3467 336.4829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.10 0.12 0.00 0.05 0.05 0.00 2 8 0.02 0.03 0.00 0.09 -0.11 0.00 0.00 -0.13 0.00 3 6 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.01 0.29 0.00 4 6 -0.02 -0.02 0.00 0.03 0.06 0.00 -0.25 -0.04 0.00 5 6 0.00 -0.04 0.00 0.01 0.01 0.00 0.01 -0.11 0.00 6 6 0.05 0.03 0.00 0.00 -0.03 0.00 0.08 0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 8 6 0.01 0.06 0.00 -0.02 -0.01 0.00 0.07 -0.09 0.00 9 6 -0.05 -0.03 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 10 1 -0.43 -0.21 0.00 -0.04 -0.01 0.00 0.49 0.20 0.00 11 1 0.05 0.54 0.00 -0.03 -0.07 0.00 0.14 0.57 0.00 12 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 13 1 0.45 0.22 0.00 -0.08 -0.07 0.00 -0.14 -0.02 0.00 14 1 -0.03 -0.45 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 15 8 0.00 0.01 0.00 -0.05 0.01 0.00 0.04 -0.03 0.00 16 1 0.06 0.07 0.00 0.44 0.55 0.00 -0.17 -0.13 0.00 17 1 0.00 -0.04 0.02 0.08 -0.44 0.12 -0.02 -0.17 -0.04 18 1 0.00 -0.04 -0.02 0.08 -0.44 -0.12 -0.02 -0.17 0.04 31 32 33 A' A' A' Frequencies -- 1342.2925 1346.3723 1485.7106 Red. masses -- 5.2476 1.5587 1.2307 Frc consts -- 5.5706 1.6647 1.6005 IR Inten -- 125.1860 63.8954 26.3156 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.01 0.01 0.00 -0.03 -0.09 0.00 2 8 0.03 -0.08 0.00 0.01 -0.03 0.00 0.00 -0.05 0.00 3 6 -0.01 0.25 0.00 -0.01 0.09 0.00 0.02 0.06 0.00 4 6 0.14 -0.24 0.00 0.03 -0.07 0.00 -0.02 0.01 0.00 5 6 0.02 0.15 0.00 -0.03 -0.12 0.00 0.02 -0.01 0.00 6 6 -0.23 -0.05 0.00 0.00 0.04 0.00 -0.02 -0.01 0.00 7 6 0.17 -0.11 0.00 -0.07 0.05 0.00 -0.01 0.02 0.00 8 6 0.05 0.24 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 9 6 -0.22 -0.10 0.00 0.08 0.06 0.00 -0.01 -0.02 0.00 10 1 0.22 0.09 0.00 -0.47 -0.19 0.00 0.08 0.02 0.00 11 1 0.01 -0.27 0.00 -0.03 -0.27 0.00 0.02 -0.01 0.00 12 1 -0.14 0.11 0.00 0.29 -0.20 0.00 0.08 -0.05 0.00 13 1 0.51 0.30 0.00 0.33 0.20 0.00 0.10 0.04 0.00 14 1 0.01 0.02 0.00 0.01 0.58 0.00 0.02 0.02 0.00 15 8 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 16 1 -0.14 -0.11 0.00 -0.04 -0.03 0.00 0.53 0.38 0.00 17 1 -0.02 -0.18 -0.02 0.00 -0.06 0.00 0.04 0.51 0.06 18 1 -0.02 -0.18 0.02 0.00 -0.06 0.00 0.04 0.51 -0.06 34 35 36 A" A' A' Frequencies -- 1496.6561 1499.8139 1510.0475 Red. masses -- 1.0413 2.3319 1.0479 Frc consts -- 1.3743 3.0905 1.4079 IR Inten -- 10.2201 21.7855 10.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.02 0.00 -0.06 0.00 0.00 2 8 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.14 0.10 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.10 0.05 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.12 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.13 0.08 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.09 0.11 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.11 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.18 -0.05 0.00 0.02 0.01 0.00 11 1 0.00 0.00 0.00 0.06 -0.43 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.53 -0.38 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.35 0.04 0.00 0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.10 -0.22 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.71 -0.12 -0.09 0.00 -0.21 -0.14 0.00 17 1 0.14 -0.47 0.06 -0.02 -0.11 -0.02 0.55 0.04 0.41 18 1 -0.14 0.47 0.06 -0.02 -0.11 0.02 0.55 0.04 -0.41 37 38 39 A' A' A' Frequencies -- 1542.6509 1665.1007 1678.2605 Red. masses -- 2.4712 6.3188 5.9897 Frc consts -- 3.4649 10.3221 9.9398 IR Inten -- 3.2204 4.1814 13.0009 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 0.00 0.00 2 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.06 0.00 0.05 0.03 0.00 0.00 0.04 0.00 4 6 -0.09 -0.14 0.00 0.29 -0.18 0.00 -0.10 -0.21 0.00 5 6 -0.05 0.11 0.00 -0.12 0.17 0.00 0.09 0.33 0.00 6 6 0.16 0.04 0.00 0.24 -0.04 0.00 -0.20 -0.20 0.00 7 6 -0.06 -0.10 0.00 -0.32 0.20 0.00 0.05 0.14 0.00 8 6 -0.03 0.16 0.00 0.15 -0.15 0.00 -0.09 -0.29 0.00 9 6 0.13 0.00 0.00 -0.26 0.00 0.00 0.22 0.20 0.00 10 1 -0.36 -0.24 0.00 0.20 0.24 0.00 -0.36 -0.06 0.00 11 1 -0.09 -0.47 0.00 0.20 0.13 0.00 -0.04 0.33 0.00 12 1 -0.10 -0.10 0.00 0.39 -0.29 0.00 0.14 0.10 0.00 13 1 -0.43 -0.25 0.00 -0.13 -0.24 0.00 0.31 0.02 0.00 14 1 -0.10 -0.40 0.00 -0.16 -0.18 0.00 0.05 -0.42 0.00 15 8 0.02 0.00 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 16 1 0.06 0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 1 0.02 0.07 0.02 0.00 -0.01 0.00 0.01 0.01 0.01 18 1 0.02 0.07 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 40 41 42 A' A' A" Frequencies -- 1827.8119 3089.6229 3172.3625 Red. masses -- 11.9631 1.0289 1.1070 Frc consts -- 23.5482 5.7867 6.5638 IR Inten -- 291.7040 29.8823 10.9743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.03 0.03 0.00 0.00 0.00 0.09 2 8 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.79 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.50 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.14 0.00 0.35 -0.42 0.00 0.00 0.00 0.02 17 1 0.03 -0.13 -0.02 -0.34 0.00 0.49 0.41 0.00 -0.57 18 1 0.03 -0.13 0.02 -0.34 0.00 -0.49 -0.41 0.00 -0.57 43 44 45 A' A' A' Frequencies -- 3177.7793 3185.2874 3192.4698 Red. masses -- 1.0897 1.1085 1.0884 Frc consts -- 6.4834 6.6265 6.5355 IR Inten -- 2.6593 6.3728 1.9637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 10 1 -0.02 0.05 0.00 -0.01 0.02 0.00 -0.29 0.62 0.00 11 1 0.09 -0.01 0.00 0.01 0.00 0.00 0.69 -0.06 0.00 12 1 -0.12 -0.17 0.00 0.00 0.00 0.00 -0.11 -0.15 0.00 13 1 -0.40 0.86 0.00 0.00 -0.01 0.00 0.06 -0.13 0.00 14 1 0.20 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.53 0.64 0.00 0.01 -0.02 0.00 17 1 0.00 0.00 0.00 -0.21 -0.01 0.32 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 -0.21 -0.01 -0.32 0.00 0.00 0.01 46 47 48 A' A' A' Frequencies -- 3205.0997 3210.9296 3219.9864 Red. masses -- 1.0939 1.0933 1.0968 Frc consts -- 6.6208 6.6414 6.7003 IR Inten -- 1.7658 0.5736 8.0976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.09 0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 7 6 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.00 8 6 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 9 6 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.30 -0.65 0.00 0.01 -0.02 0.00 0.05 -0.12 0.00 11 1 0.59 -0.04 0.00 0.07 -0.01 0.00 0.39 -0.04 0.00 12 1 -0.21 -0.29 0.00 0.09 0.12 0.00 0.50 0.72 0.00 13 1 0.04 -0.08 0.00 0.07 -0.16 0.00 -0.08 0.17 0.00 14 1 -0.02 0.00 0.00 0.96 -0.06 0.00 -0.13 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 505.422842128.235052622.33499 X 0.45949 0.88818 0.00000 Y 0.88818 -0.45949 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) 0.17137 0.04070 0.03303 Rotational constants (GHZ): 3.57076 0.84800 0.68822 Zero-point vibrational energy 379821.4 (Joules/Mol) 90.77948 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.80 158.55 243.22 276.71 300.79 (Kelvin) 491.79 521.84 594.70 653.75 704.45 910.21 999.18 1017.19 1052.11 1202.91 1225.90 1252.69 1398.78 1450.22 1474.31 1480.08 1484.71 1526.91 1592.30 1675.18 1699.58 1716.14 1721.12 1774.21 1909.13 1931.26 1937.13 2137.60 2153.35 2157.89 2172.62 2219.53 2395.71 2414.64 2629.81 4445.27 4564.32 4572.11 4582.91 4593.25 4611.42 4619.81 4632.84 Zero-point correction= 0.144666 (Hartree/Particle) Thermal correction to Energy= 0.153305 Thermal correction to Enthalpy= 0.154249 Thermal correction to Gibbs Free Energy= 0.110556 Sum of electronic and zero-point Energies= -459.931663 Sum of electronic and thermal Energies= -459.923025 Sum of electronic and thermal Enthalpies= -459.922080 Sum of electronic and thermal Free Energies= -459.965773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.200 32.052 91.959 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.424 Vibrational 94.423 26.090 21.899 Vibration 1 0.596 1.974 4.516 Vibration 2 0.606 1.941 3.265 Vibration 3 0.625 1.881 2.446 Vibration 4 0.634 1.851 2.205 Vibration 5 0.642 1.827 2.052 Vibration 6 0.721 1.592 1.204 Vibration 7 0.737 1.549 1.111 Vibration 8 0.777 1.441 0.915 Vibration 9 0.813 1.351 0.783 Vibration 10 0.845 1.273 0.685 Q Log10(Q) Ln(Q) Total Bot 0.140496D-50 -50.852337 -117.091833 Total V=0 0.489111D+16 15.689407 36.126195 Vib (Bot) 0.374646D-64 -64.426379 -148.347221 Vib (Bot) 1 0.354626D+01 0.549771 1.265895 Vib (Bot) 2 0.185853D+01 0.269169 0.619784 Vib (Bot) 3 0.119248D+01 0.076450 0.176034 Vib (Bot) 4 0.103975D+01 0.016930 0.038982 Vib (Bot) 5 0.950418D+00 -0.022085 -0.050853 Vib (Bot) 6 0.542617D+00 -0.265507 -0.611351 Vib (Bot) 7 0.504441D+00 -0.297190 -0.684305 Vib (Bot) 8 0.426963D+00 -0.369609 -0.851057 Vib (Bot) 9 0.376063D+00 -0.424739 -0.977998 Vib (Bot) 10 0.338755D+00 -0.470114 -1.082477 Vib (V=0) 0.130426D+03 2.115365 4.870808 Vib (V=0) 1 0.408134D+01 0.610803 1.406425 Vib (V=0) 2 0.242461D+01 0.384642 0.885670 Vib (V=0) 3 0.179306D+01 0.253595 0.583924 Vib (V=0) 4 0.165373D+01 0.218464 0.503031 Vib (V=0) 5 0.157392D+01 0.196981 0.453566 Vib (V=0) 6 0.123786D+01 0.092671 0.213382 Vib (V=0) 7 0.121025D+01 0.082876 0.190830 Vib (V=0) 8 0.115749D+01 0.063519 0.146257 Vib (V=0) 9 0.112564D+01 0.051399 0.118351 Vib (V=0) 10 0.110395D+01 0.042949 0.098894 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948685 Rotational 0.601212D+06 5.779028 13.306703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022929 0.000000000 0.000081216 2 8 0.000102606 0.000000000 0.000041558 3 6 -0.000231528 0.000000000 -0.000091398 4 6 -0.000017012 0.000000000 0.000052218 5 6 0.000004957 0.000000000 -0.000023367 6 6 0.000003103 0.000000000 -0.000013570 7 6 -0.000001518 0.000000000 -0.000003617 8 6 -0.000012286 0.000000000 -0.000027731 9 6 0.000018069 0.000000000 -0.000042475 10 1 -0.000003919 0.000000000 0.000001956 11 1 0.000012224 0.000000000 -0.000007944 12 1 0.000004646 0.000000000 -0.000005874 13 1 -0.000009721 0.000000000 -0.000002008 14 1 -0.000003742 0.000000000 -0.000000129 15 8 0.000148923 0.000000000 0.000017038 16 1 -0.000012243 0.000000000 -0.000006233 17 1 0.000010185 0.000004731 0.000015179 18 1 0.000010185 -0.000004731 0.000015179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231528 RMS 0.000045532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152151 RMS 0.000035887 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 --- 0.00373 0.00548 0.01672 0.01738 0.01802 Eigenvalues --- 0.02103 0.02190 0.02424 0.02583 0.02772 Eigenvalues --- 0.02880 0.02905 0.07084 0.08426 0.08523 Eigenvalues --- 0.10785 0.11067 0.11441 0.12340 0.12432 Eigenvalues --- 0.13385 0.18687 0.18997 0.19140 0.19293 Eigenvalues --- 0.19754 0.20973 0.24312 0.25827 0.26917 Eigenvalues --- 0.29154 0.34830 0.35098 0.35331 0.35624 Eigenvalues --- 0.35889 0.36099 0.36420 0.36497 0.38376 Eigenvalues --- 0.39868 0.43183 0.44550 0.48305 0.48412 Eigenvalues --- 0.49350 0.52910 0.90252 Angle between quadratic step and forces= 23.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028564 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.49D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69744 -0.00011 0.00000 -0.00025 -0.00025 2.69719 R2 2.05218 0.00001 0.00000 0.00003 0.00003 2.05222 R3 2.05813 0.00000 0.00000 0.00002 0.00002 2.05815 R4 2.05813 0.00000 0.00000 0.00002 0.00002 2.05815 R5 2.53464 -0.00014 0.00000 -0.00043 -0.00043 2.53421 R6 2.81515 -0.00007 0.00000 -0.00008 -0.00008 2.81508 R7 2.27259 0.00012 0.00000 0.00017 0.00017 2.27276 R8 2.62959 -0.00003 0.00000 -0.00006 -0.00006 2.62952 R9 2.63011 -0.00006 0.00000 -0.00012 -0.00012 2.63000 R10 2.61901 -0.00003 0.00000 -0.00004 -0.00004 2.61897 R11 2.04567 0.00000 0.00000 -0.00002 -0.00002 2.04565 R12 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R13 2.04568 -0.00001 0.00000 -0.00002 -0.00002 2.04566 R14 2.62504 0.00001 0.00000 0.00001 0.00001 2.62505 R15 2.04682 -0.00001 0.00000 -0.00001 -0.00001 2.04681 R16 2.62181 -0.00003 0.00000 -0.00005 -0.00005 2.62176 R17 2.04577 -0.00001 0.00000 -0.00004 -0.00004 2.04573 R18 2.04375 0.00000 0.00000 -0.00001 -0.00001 2.04374 A1 1.84688 0.00002 0.00000 0.00015 0.00015 1.84703 A2 1.92377 -0.00002 0.00000 -0.00012 -0.00012 1.92365 A3 1.92377 -0.00002 0.00000 -0.00012 -0.00012 1.92365 A4 1.93306 0.00001 0.00000 0.00006 0.00006 1.93312 A5 1.93306 0.00001 0.00000 0.00006 0.00006 1.93312 A6 1.90304 0.00001 0.00000 -0.00003 -0.00003 1.90301 A7 2.00312 0.00000 0.00000 0.00010 0.00010 2.00322 A8 1.96820 -0.00010 0.00000 -0.00017 -0.00017 1.96802 A9 2.14629 0.00015 0.00000 0.00043 0.00043 2.14672 A10 2.16870 -0.00006 0.00000 -0.00026 -0.00026 2.16845 A11 2.05508 -0.00001 0.00000 -0.00005 -0.00005 2.05503 A12 2.12973 -0.00004 0.00000 -0.00015 -0.00015 2.12958 A13 2.09838 0.00006 0.00000 0.00020 0.00020 2.09858 A14 2.09258 -0.00003 0.00000 -0.00011 -0.00011 2.09247 A15 2.07105 0.00001 0.00000 0.00000 0.00000 2.07105 A16 2.11956 0.00002 0.00000 0.00011 0.00011 2.11966 A17 2.09306 -0.00001 0.00000 -0.00002 -0.00002 2.09304 A18 2.09403 0.00001 0.00000 0.00006 0.00006 2.09409 A19 2.09609 0.00000 0.00000 -0.00004 -0.00004 2.09605 A20 2.09772 0.00001 0.00000 0.00005 0.00005 2.09777 A21 2.09299 -0.00001 0.00000 -0.00007 -0.00007 2.09292 A22 2.09248 0.00000 0.00000 0.00002 0.00002 2.09250 A23 2.09541 0.00000 0.00000 -0.00002 -0.00002 2.09540 A24 2.09588 0.00000 0.00000 -0.00002 -0.00002 2.09586 A25 2.09189 0.00000 0.00000 0.00004 0.00004 2.09192 A26 2.08922 -0.00002 0.00000 -0.00010 -0.00010 2.08912 A27 2.08774 0.00002 0.00000 0.00009 0.00009 2.08783 A28 2.10623 0.00001 0.00000 0.00001 0.00001 2.10624 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05075 0.00001 0.00000 0.00010 0.00010 -1.05066 D3 1.05075 -0.00001 0.00000 -0.00010 -0.00010 1.05066 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.305788D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4274 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.086 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3413 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4897 -DE/DX = -0.0001 ! ! R7 R(3,15) 1.2026 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3918 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3859 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0825 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3874 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0826 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,16) 105.8183 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.224 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.224 -DE/DX = 0.0 ! ! A4 A(16,1,17) 110.7562 -DE/DX = 0.0 ! ! A5 A(16,1,18) 110.7562 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.0359 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7703 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.7693 -DE/DX = -0.0001 ! ! A9 A(2,3,15) 122.9733 -DE/DX = 0.0002 ! ! A10 A(4,3,15) 124.2574 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 117.7474 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.0243 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.2283 -DE/DX = 0.0001 ! ! A14 A(4,5,6) 119.8959 -DE/DX = 0.0 ! ! A15 A(4,5,14) 118.6625 -DE/DX = 0.0 ! ! A16 A(6,5,14) 121.4416 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.9236 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.9792 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.0973 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.1906 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.9193 -DE/DX = 0.0 ! ! A22 A(8,7,12) 119.89 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.0583 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.0853 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.8564 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.7034 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.6187 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.6779 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -60.2038 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.2038 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D8 D(15,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(15,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D30 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D32 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D33 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-14\Freq\RM062X\6-311+G(2d,p)\C8H8O2\ZDANOVSKAIA\16- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-3 11+G(2d,p) Freq\\11. 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File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue May 16 12:02:46 2017.