Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124620/Gau-19687.inp" -scrdir="/scratch/webmo-13362/124620/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19688. 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 26-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; --------------------- 8. 2,6-dimethylphenol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 H 15 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50589 B2 1.40094 B3 1.40009 B4 1.39605 B5 1.39558 B6 1.39822 B7 1.08685 B8 1.08509 B9 1.0868 B10 1.50283 B11 1.09287 B12 1.09287 B13 1.09123 B14 1.37657 B15 0.96632 B16 1.09582 B17 1.09064 B18 1.09582 A1 120.27695 A2 122.17592 A3 117.96438 A4 121.22613 A5 118.11911 A6 118.89207 A7 120.27802 A8 120.00602 A9 122.37626 A10 110.95058 A11 110.95058 A12 110.53262 A13 116.06844 A14 108.81658 A15 111.76503 A16 110.49598 A17 111.76503 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 120.68292 D10 -120.68292 D11 0. D12 180. D13 180. D14 60.55975 D15 180. D16 -60.55975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 estimate D2E/DX2 ! ! R2 R(1,17) 1.0958 estimate D2E/DX2 ! ! R3 R(1,18) 1.0906 estimate D2E/DX2 ! ! R4 R(1,19) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.4009 estimate D2E/DX2 ! ! R6 R(2,7) 1.3982 estimate D2E/DX2 ! ! R7 R(3,4) 1.4001 estimate D2E/DX2 ! ! R8 R(3,15) 1.3766 estimate D2E/DX2 ! ! R9 R(4,5) 1.396 estimate D2E/DX2 ! ! R10 R(4,11) 1.5028 estimate D2E/DX2 ! ! R11 R(5,6) 1.3956 estimate D2E/DX2 ! ! R12 R(5,10) 1.0868 estimate D2E/DX2 ! ! R13 R(6,7) 1.3934 estimate D2E/DX2 ! ! R14 R(6,9) 1.0851 estimate D2E/DX2 ! ! R15 R(7,8) 1.0868 estimate D2E/DX2 ! ! R16 R(11,12) 1.0929 estimate D2E/DX2 ! ! R17 R(11,13) 1.0929 estimate D2E/DX2 ! ! R18 R(11,14) 1.0912 estimate D2E/DX2 ! ! R19 R(15,16) 0.9663 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.765 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.496 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.765 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.3224 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.9551 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.3224 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.2769 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6039 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1191 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.1759 estimate D2E/DX2 ! ! A11 A(2,3,15) 121.7556 estimate D2E/DX2 ! ! A12 A(4,3,15) 116.0684 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.9644 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.6594 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.3763 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.2261 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.7679 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.006 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5179 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.278 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.204 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.9965 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.8921 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.1114 estimate D2E/DX2 ! ! A25 A(4,11,12) 110.9506 estimate D2E/DX2 ! ! A26 A(4,11,13) 110.9506 estimate D2E/DX2 ! ! A27 A(4,11,14) 110.5326 estimate D2E/DX2 ! ! A28 A(12,11,13) 106.8637 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7153 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.7153 estimate D2E/DX2 ! ! A31 A(3,15,16) 108.8166 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 60.5597 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -119.4403 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(18,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -60.5597 estimate D2E/DX2 ! ! D6 D(19,1,2,7) 119.4403 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(15,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,15,16) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,15,16) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -59.3171 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 59.3171 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(5,4,11,12) 120.6829 estimate D2E/DX2 ! ! D29 D(5,4,11,13) -120.6829 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 0.0 estimate D2E/DX2 ! ! D31 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D32 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D34 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D35 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D37 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D38 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505894 3 6 0 1.209850 0.000000 2.212220 4 6 0 1.256245 0.000000 3.611538 5 6 0 0.045572 0.000000 4.306675 6 6 0 -1.176082 0.000000 3.631993 7 6 0 -1.190853 0.000000 2.238624 8 1 0 -2.136762 0.000000 1.703369 9 1 0 -2.108022 0.000000 4.187794 10 1 0 0.066351 0.000000 5.393280 11 6 0 2.586106 0.000000 4.311519 12 1 0 3.174477 -0.877736 4.032665 13 1 0 3.174477 0.877736 4.032665 14 1 0 2.448814 0.000000 5.394073 15 8 0 2.425655 0.000000 1.566652 16 1 0 2.271977 0.000000 0.612626 17 1 0 0.500215 -0.886282 -0.406330 18 1 0 -1.021597 0.000000 -0.381878 19 1 0 0.500215 0.886282 -0.406330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505894 0.000000 3 C 2.521439 1.400940 0.000000 4 C 3.823788 2.451915 1.400086 0.000000 5 C 4.306916 2.801152 2.396307 1.396046 0.000000 6 C 3.817662 2.429705 2.776405 2.432413 1.395576 7 C 2.535660 1.398223 2.400849 2.805919 2.409478 8 H 2.732620 2.145867 3.385076 3.892763 3.397026 9 H 4.688430 3.411209 3.861498 3.413263 2.156873 10 H 5.393688 3.887952 3.380345 2.142535 1.086803 11 C 5.027637 3.815688 2.510206 1.502832 2.540538 12 H 5.206737 4.151181 2.818546 2.151136 3.261219 13 H 5.206737 4.151181 2.818546 2.151136 3.261219 14 H 5.923910 4.595066 3.414560 2.144680 2.637803 15 O 2.887594 2.426416 1.376568 2.355648 3.629397 16 H 2.353123 2.441271 1.920108 3.166257 4.313106 17 H 1.095817 2.166174 2.854099 4.183340 4.817117 18 H 1.090638 2.146472 3.421798 4.597383 4.808470 19 H 1.095817 2.166174 2.854099 4.183340 4.817117 6 7 8 9 10 6 C 0.000000 7 C 1.393447 0.000000 8 H 2.154646 1.086849 0.000000 9 H 1.085093 2.154172 2.484591 0.000000 10 H 2.155404 3.395941 4.297575 2.486180 0.000000 11 C 3.823062 4.308400 5.395176 4.695757 2.742147 12 H 4.456268 4.800533 5.865603 5.357171 3.504589 13 H 4.456268 4.800533 5.865603 5.357171 3.504589 14 H 4.030483 4.817057 5.886323 4.713795 2.382464 15 O 4.151884 3.678408 4.564465 5.236851 4.495487 16 H 4.583196 3.825580 4.541662 5.653867 5.264926 17 H 4.461336 3.262053 3.491414 5.356712 5.882959 18 H 4.016843 2.625963 2.364708 4.697043 5.876740 19 H 4.461336 3.262053 3.491414 5.356712 5.882959 11 12 13 14 15 11 C 0.000000 12 H 1.092868 0.000000 13 H 1.092868 1.755472 0.000000 14 H 1.091225 1.774948 1.774948 0.000000 15 O 2.749553 2.722568 2.722568 3.827491 0.000000 16 H 3.712208 3.644392 3.644392 4.784716 0.966324 17 H 5.233979 5.182319 5.474314 6.182816 2.895768 18 H 5.919754 6.153507 6.153507 6.738350 3.959838 19 H 5.233979 5.474314 5.182319 6.182816 2.895768 16 17 18 19 16 H 0.000000 17 H 2.227758 0.000000 18 H 3.440446 1.761251 0.000000 19 H 2.227758 1.772564 1.761251 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.520605 0.716465 0.000000 2 6 0 1.218407 -0.039839 0.000000 3 6 0 0.000000 0.651622 0.000000 4 6 0 -1.233339 -0.011037 0.000000 5 6 0 -1.226413 -1.407066 0.000000 6 6 0 -0.029442 -2.124627 0.000000 7 6 0 1.182871 -1.437610 0.000000 8 1 0 2.120788 -1.986748 0.000000 9 1 0 -0.042014 -3.209647 0.000000 10 1 0 -2.176473 -1.934823 0.000000 11 6 0 -2.506532 0.787388 0.000000 12 1 0 -2.560895 1.436222 0.877736 13 1 0 -2.560895 1.436222 -0.877736 14 1 0 -3.373702 0.124977 0.000000 15 8 0 -0.052368 2.027194 0.000000 16 1 0 0.849793 2.373443 0.000000 17 1 0 2.620750 1.353089 0.886282 18 1 0 3.363904 0.024845 0.000000 19 1 0 2.620750 1.353089 -0.886282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2770864 1.7686872 1.0079247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4804856305 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+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= 303 RedAO= T EigKep= 2.36D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 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") 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') 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) = -386.050360001 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0043 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.65387 -10.59794 -10.54995 -10.54728 -10.54385 Alpha occ. eigenvalues -- -10.53922 -10.53669 -10.53284 -10.52614 -1.18272 Alpha occ. eigenvalues -- -0.95885 -0.88680 -0.84880 -0.78959 -0.76994 Alpha occ. eigenvalues -- -0.68951 -0.66410 -0.61403 -0.56491 -0.53468 Alpha occ. eigenvalues -- -0.51735 -0.49345 -0.48485 -0.47752 -0.47446 Alpha occ. eigenvalues -- -0.46213 -0.45150 -0.44011 -0.40644 -0.40164 Alpha occ. eigenvalues -- -0.39372 -0.29264 -0.27237 Alpha virt. eigenvalues -- 0.00605 0.02091 0.02290 0.02602 0.03428 Alpha virt. eigenvalues -- 0.04150 0.04389 0.04425 0.05943 0.06839 Alpha virt. eigenvalues -- 0.06947 0.07419 0.08629 0.09172 0.10370 Alpha virt. eigenvalues -- 0.11625 0.11700 0.12234 0.12762 0.14431 Alpha virt. eigenvalues -- 0.14941 0.15816 0.16341 0.16470 0.17740 Alpha virt. eigenvalues -- 0.17998 0.18430 0.19626 0.20061 0.21289 Alpha virt. eigenvalues -- 0.21415 0.21582 0.21709 0.23202 0.23550 Alpha virt. eigenvalues -- 0.23712 0.24502 0.25065 0.25316 0.26128 Alpha virt. eigenvalues -- 0.26250 0.26756 0.27849 0.29512 0.30783 Alpha virt. eigenvalues -- 0.31672 0.31750 0.33270 0.33750 0.34235 Alpha virt. eigenvalues -- 0.36144 0.38451 0.39984 0.40638 0.41236 Alpha virt. eigenvalues -- 0.42827 0.44501 0.45643 0.50492 0.51204 Alpha virt. eigenvalues -- 0.53832 0.54782 0.55140 0.55743 0.57176 Alpha virt. eigenvalues -- 0.57614 0.58114 0.58780 0.60006 0.60104 Alpha virt. eigenvalues -- 0.60531 0.61861 0.62362 0.64097 0.65214 Alpha virt. eigenvalues -- 0.65450 0.65978 0.67321 0.68463 0.69890 Alpha virt. eigenvalues -- 0.70001 0.71217 0.72082 0.73491 0.74726 Alpha virt. eigenvalues -- 0.75049 0.77126 0.77997 0.78701 0.79133 Alpha virt. eigenvalues -- 0.79420 0.83012 0.84749 0.85728 0.86790 Alpha virt. eigenvalues -- 0.87631 0.88619 0.90015 0.90089 0.92408 Alpha virt. eigenvalues -- 0.93718 0.96414 0.97184 1.00421 1.02699 Alpha virt. eigenvalues -- 1.04224 1.05421 1.09785 1.10179 1.13171 Alpha virt. eigenvalues -- 1.14913 1.14985 1.16908 1.19234 1.20133 Alpha virt. eigenvalues -- 1.20591 1.22286 1.23578 1.24376 1.26667 Alpha virt. eigenvalues -- 1.28502 1.30628 1.30881 1.34599 1.36206 Alpha virt. eigenvalues -- 1.36727 1.36949 1.38909 1.40566 1.40942 Alpha virt. eigenvalues -- 1.42647 1.44319 1.46591 1.49895 1.50062 Alpha virt. eigenvalues -- 1.52529 1.56527 1.62385 1.63173 1.64664 Alpha virt. eigenvalues -- 1.66945 1.68312 1.72216 1.73619 1.77018 Alpha virt. eigenvalues -- 1.81768 1.82208 1.83404 1.83484 1.91907 Alpha virt. eigenvalues -- 1.93333 1.95493 1.98077 2.01393 2.04737 Alpha virt. eigenvalues -- 2.05161 2.10591 2.15207 2.20410 2.21708 Alpha virt. eigenvalues -- 2.22665 2.24317 2.24671 2.27696 2.33185 Alpha virt. eigenvalues -- 2.35974 2.36044 2.38149 2.38818 2.40933 Alpha virt. eigenvalues -- 2.44190 2.46316 2.48571 2.54209 2.61203 Alpha virt. eigenvalues -- 2.65439 2.66297 2.68770 2.73020 2.73956 Alpha virt. eigenvalues -- 2.73995 2.75699 2.78737 2.79409 2.79827 Alpha virt. eigenvalues -- 2.84256 2.91357 2.92762 2.94802 2.96937 Alpha virt. eigenvalues -- 2.98006 2.99676 3.03168 3.10446 3.13493 Alpha virt. eigenvalues -- 3.13799 3.16999 3.20237 3.21162 3.21236 Alpha virt. eigenvalues -- 3.25020 3.27827 3.28183 3.30523 3.31170 Alpha virt. eigenvalues -- 3.32521 3.33172 3.37691 3.38603 3.41043 Alpha virt. eigenvalues -- 3.41799 3.43724 3.48678 3.49607 3.50467 Alpha virt. eigenvalues -- 3.52316 3.53261 3.53705 3.59107 3.61047 Alpha virt. eigenvalues -- 3.61588 3.62854 3.63643 3.65836 3.66127 Alpha virt. eigenvalues -- 3.67970 3.70605 3.76527 3.76738 3.78907 Alpha virt. eigenvalues -- 3.81593 3.81849 3.84702 3.87516 3.91249 Alpha virt. eigenvalues -- 3.94505 3.98013 4.05472 4.07035 4.08789 Alpha virt. eigenvalues -- 4.11420 4.20684 4.21311 4.24141 4.25001 Alpha virt. eigenvalues -- 4.36190 4.38006 4.47897 4.62496 4.65645 Alpha virt. eigenvalues -- 4.83635 4.90107 5.15325 5.28978 5.70335 Alpha virt. eigenvalues -- 6.05091 6.85930 6.96533 7.04906 7.29803 Alpha virt. eigenvalues -- 7.35628 23.73735 24.01439 24.03426 24.15676 Alpha virt. eigenvalues -- 24.19711 24.21701 24.25426 24.36707 50.13632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.461043 -0.395697 -0.062336 -0.698892 0.218672 -0.040464 2 C -0.395697 8.605376 -1.605463 0.872333 -1.168395 0.826018 3 C -0.062336 -1.605463 9.511048 -1.855514 0.768949 -1.008331 4 C -0.698892 0.872333 -1.855514 8.071145 -0.883347 0.611781 5 C 0.218672 -1.168395 0.768949 -0.883347 7.591986 -0.268487 6 C -0.040464 0.826018 -1.008331 0.611781 -0.268487 5.878365 7 C 0.165907 -1.349836 0.898250 -0.644164 0.009151 -0.336309 8 H 0.018956 0.001200 0.004148 -0.019853 0.026424 0.031279 9 H 0.002222 0.003304 -0.010494 0.003552 -0.001233 0.348332 10 H -0.001655 -0.007780 -0.011886 -0.009714 0.300841 0.019555 11 C -0.154733 -0.675015 -0.433311 -0.284573 0.256483 0.004724 12 H 0.001721 0.024561 -0.029500 -0.002318 -0.011986 -0.002721 13 H 0.001721 0.024561 -0.029500 -0.002318 -0.011986 -0.002721 14 H -0.000698 -0.007202 0.018476 -0.137618 -0.001087 0.026000 15 O 0.034337 -0.094553 0.612975 -0.401802 -0.038989 -0.003662 16 H -0.072559 -0.029837 -0.035012 0.116949 -0.011788 0.000083 17 H 0.390156 0.007879 -0.043538 0.010484 -0.000887 -0.000113 18 H 0.435467 -0.136517 0.030479 0.002077 0.001646 0.020642 19 H 0.390156 0.007879 -0.043538 0.010484 -0.000887 -0.000113 7 8 9 10 11 12 1 C 0.165907 0.018956 0.002222 -0.001655 -0.154733 0.001721 2 C -1.349836 0.001200 0.003304 -0.007780 -0.675015 0.024561 3 C 0.898250 0.004148 -0.010494 -0.011886 -0.433311 -0.029500 4 C -0.644164 -0.019853 0.003552 -0.009714 -0.284573 -0.002318 5 C 0.009151 0.026424 -0.001233 0.300841 0.256483 -0.011986 6 C -0.336309 0.031279 0.348332 0.019555 0.004724 -0.002721 7 C 7.463904 0.274468 -0.003759 0.026128 0.273490 0.000309 8 H 0.274468 0.545781 -0.004572 -0.000380 -0.002832 -0.000001 9 H -0.003759 -0.004572 0.544377 -0.004322 0.002738 0.000010 10 H 0.026128 -0.000380 -0.004322 0.542981 0.018204 0.000187 11 C 0.273490 -0.002832 0.002738 0.018204 6.434166 0.384212 12 H 0.000309 -0.000001 0.000010 0.000187 0.384212 0.517535 13 H 0.000309 -0.000001 0.000010 0.000187 0.384212 -0.035292 14 H 0.000555 0.000001 -0.000047 0.003457 0.467178 -0.022597 15 O -0.008138 -0.000259 0.000099 -0.000420 -0.122650 0.000301 16 H -0.004858 -0.000121 -0.000001 0.000033 0.033120 -0.000364 17 H -0.011419 0.000183 0.000012 -0.000002 0.000487 -0.000028 18 H 0.015547 0.003629 -0.000047 0.000001 0.000402 0.000000 19 H -0.011419 0.000183 0.000012 -0.000002 0.000487 0.000010 13 14 15 16 17 18 1 C 0.001721 -0.000698 0.034337 -0.072559 0.390156 0.435467 2 C 0.024561 -0.007202 -0.094553 -0.029837 0.007879 -0.136517 3 C -0.029500 0.018476 0.612975 -0.035012 -0.043538 0.030479 4 C -0.002318 -0.137618 -0.401802 0.116949 0.010484 0.002077 5 C -0.011986 -0.001087 -0.038989 -0.011788 -0.000887 0.001646 6 C -0.002721 0.026000 -0.003662 0.000083 -0.000113 0.020642 7 C 0.000309 0.000555 -0.008138 -0.004858 -0.011419 0.015547 8 H -0.000001 0.000001 -0.000259 -0.000121 0.000183 0.003629 9 H 0.000010 -0.000047 0.000099 -0.000001 0.000012 -0.000047 10 H 0.000187 0.003457 -0.000420 0.000033 -0.000002 0.000001 11 C 0.384212 0.467178 -0.122650 0.033120 0.000487 0.000402 12 H -0.035292 -0.022597 0.000301 -0.000364 -0.000028 0.000000 13 H 0.517535 -0.022597 0.000301 -0.000364 0.000010 0.000000 14 H -0.022597 0.525143 0.001188 0.000090 0.000000 -0.000001 15 O 0.000301 0.001188 8.155848 0.278949 0.001197 -0.000295 16 H -0.000364 0.000090 0.278949 0.439387 0.001185 0.000601 17 H 0.000010 0.000000 0.001197 0.001185 0.531982 -0.017594 18 H 0.000000 -0.000001 -0.000295 0.000601 -0.017594 0.496525 19 H -0.000028 0.000000 0.001197 0.001185 -0.046999 -0.017594 19 1 C 0.390156 2 C 0.007879 3 C -0.043538 4 C 0.010484 5 C -0.000887 6 C -0.000113 7 C -0.011419 8 H 0.000183 9 H 0.000012 10 H -0.000002 11 C 0.000487 12 H 0.000010 13 H -0.000028 14 H 0.000000 15 O 0.001197 16 H 0.001185 17 H -0.046999 18 H -0.017594 19 H 0.531982 Mulliken charges: 1 1 C -0.693325 2 C 1.097184 3 C -0.675903 4 C 1.241308 5 C -0.775080 6 C -0.103860 7 C -0.758115 8 H 0.121768 9 H 0.119807 10 H 0.124587 11 C -0.586787 12 H 0.175961 13 H 0.175961 14 H 0.149757 15 O -0.415623 16 H 0.283319 17 H 0.177004 18 H 0.165033 19 H 0.177004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174283 2 C 1.097184 3 C -0.675903 4 C 1.241308 5 C -0.650493 6 C 0.015947 7 C -0.636347 11 C -0.085109 15 O -0.132304 Electronic spatial extent (au): = 1184.8719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4347 Y= 0.2896 Z= 0.0000 Tot= 1.4637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6955 YY= -51.9685 ZZ= -58.1333 XY= 3.5027 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9036 YY= 0.6306 ZZ= -5.5342 XY= 3.5027 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3352 YYY= 4.4749 ZZZ= 0.0000 XYY= 9.2119 XXY= 3.1954 XXZ= 0.0000 XZZ= 0.3644 YZZ= 9.2456 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.9671 YYYY= -604.7822 ZZZZ= -79.1747 XXXY= 1.8147 XXXZ= 0.0000 YYYX= 25.1484 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -239.5877 XXZZ= -167.4985 YYZZ= -129.3872 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5544 N-N= 4.314804856305D+02 E-N=-1.761140795662D+03 KE= 3.843973866554D+02 Symmetry A' KE= 3.695879612855D+02 Symmetry A" KE= 1.480942536986D+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 -0.000638229 0.000000000 -0.000229446 2 6 -0.000025353 0.000000000 0.005438843 3 6 0.000872919 0.000000000 0.001004679 4 6 -0.005617024 0.000000000 -0.001418792 5 6 0.000030393 0.000000000 -0.004946195 6 6 0.004090799 0.000000000 -0.002995569 7 6 0.004204631 0.000000000 0.003138009 8 1 0.001763172 0.000000000 0.001047590 9 1 0.001871589 0.000000000 -0.001110942 10 1 -0.000113395 0.000000000 -0.001975102 11 6 -0.000165305 0.000000000 0.000676489 12 1 -0.000470836 0.000655237 -0.000044300 13 1 -0.000470836 -0.000655237 -0.000044300 14 1 0.000239609 0.000000000 -0.001246012 15 8 -0.008339356 0.000000000 -0.002718198 16 1 0.002046441 0.000000000 0.004428425 17 1 -0.000262997 0.000610987 0.000322585 18 1 0.001246774 0.000000000 0.000349653 19 1 -0.000262997 -0.000610987 0.000322585 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339356 RMS 0.002147364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007292576 RMS 0.002031809 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00688 0.00728 0.01507 0.01556 0.02002 Eigenvalues --- 0.02071 0.02089 0.02121 0.02142 0.02144 Eigenvalues --- 0.02153 0.02163 0.07025 0.07220 0.07227 Eigenvalues --- 0.07276 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22086 0.23453 0.24917 0.25000 Eigenvalues --- 0.25000 0.25000 0.31767 0.32082 0.34149 Eigenvalues --- 0.34149 0.34483 0.34483 0.34671 0.34739 Eigenvalues --- 0.35179 0.35185 0.35386 0.41918 0.42163 Eigenvalues --- 0.45625 0.46040 0.46128 0.46520 0.49735 Eigenvalues --- 0.54135 RFO step: Lambda=-8.18108495D-04 EMin= 6.87987123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00882878 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 5.36D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84573 -0.00076 0.00000 -0.00239 -0.00239 2.84333 R2 2.07079 -0.00073 0.00000 -0.00214 -0.00214 2.06865 R3 2.06101 -0.00129 0.00000 -0.00371 -0.00371 2.05730 R4 2.07079 -0.00073 0.00000 -0.00214 -0.00214 2.06865 R5 2.64739 -0.00670 0.00000 -0.01462 -0.01462 2.63277 R6 2.64226 -0.00665 0.00000 -0.01447 -0.01447 2.62779 R7 2.64578 -0.00582 0.00000 -0.01263 -0.01263 2.63315 R8 2.60134 -0.00636 0.00000 -0.01277 -0.01277 2.58857 R9 2.63814 -0.00703 0.00000 -0.01513 -0.01513 2.62301 R10 2.83994 -0.00108 0.00000 -0.00335 -0.00335 2.83659 R11 2.63726 -0.00683 0.00000 -0.01479 -0.01479 2.62247 R12 2.05376 -0.00198 0.00000 -0.00561 -0.00561 2.04815 R13 2.63323 -0.00729 0.00000 -0.01570 -0.01569 2.61754 R14 2.05053 -0.00218 0.00000 -0.00614 -0.00614 2.04439 R15 2.05385 -0.00205 0.00000 -0.00581 -0.00581 2.04803 R16 2.06522 -0.00077 0.00000 -0.00223 -0.00223 2.06299 R17 2.06522 -0.00077 0.00000 -0.00223 -0.00223 2.06299 R18 2.06212 -0.00126 0.00000 -0.00364 -0.00364 2.05848 R19 1.82609 -0.00470 0.00000 -0.00867 -0.00867 1.81742 A1 1.95067 -0.00011 0.00000 -0.00089 -0.00089 1.94978 A2 1.92852 0.00023 0.00000 0.00180 0.00180 1.93031 A3 1.95067 -0.00011 0.00000 -0.00089 -0.00089 1.94978 A4 1.87313 0.00000 0.00000 0.00034 0.00034 1.87347 A5 1.88417 0.00001 0.00000 -0.00066 -0.00066 1.88351 A6 1.87313 0.00000 0.00000 0.00034 0.00034 1.87347 A7 2.09923 -0.00019 0.00000 -0.00082 -0.00082 2.09841 A8 2.12239 0.00052 0.00000 0.00201 0.00201 2.12440 A9 2.06157 -0.00033 0.00000 -0.00120 -0.00120 2.06037 A10 2.13237 0.00006 0.00000 0.00060 0.00060 2.13297 A11 2.12504 -0.00069 0.00000 -0.00295 -0.00295 2.12209 A12 2.02578 0.00064 0.00000 0.00235 0.00235 2.02813 A13 2.05887 -0.00018 0.00000 -0.00047 -0.00047 2.05840 A14 2.08845 -0.00052 0.00000 -0.00221 -0.00221 2.08624 A15 2.13587 0.00070 0.00000 0.00267 0.00267 2.13854 A16 2.11580 -0.00004 0.00000 -0.00034 -0.00034 2.11545 A17 2.07289 0.00010 0.00000 0.00067 0.00067 2.07356 A18 2.09450 -0.00006 0.00000 -0.00033 -0.00033 2.09417 A19 2.08598 0.00025 0.00000 0.00068 0.00068 2.08666 A20 2.09925 -0.00013 0.00000 -0.00035 -0.00035 2.09890 A21 2.09796 -0.00013 0.00000 -0.00033 -0.00033 2.09762 A22 2.11179 0.00023 0.00000 0.00073 0.00073 2.11252 A23 2.07506 -0.00007 0.00000 -0.00010 -0.00011 2.07495 A24 2.09634 -0.00016 0.00000 -0.00062 -0.00062 2.09572 A25 1.93645 -0.00027 0.00000 -0.00206 -0.00206 1.93439 A26 1.93645 -0.00027 0.00000 -0.00206 -0.00206 1.93439 A27 1.92916 0.00028 0.00000 0.00244 0.00245 1.93160 A28 1.86512 0.00005 0.00000 -0.00105 -0.00106 1.86407 A29 1.89744 0.00011 0.00000 0.00136 0.00136 1.89880 A30 1.89744 0.00011 0.00000 0.00136 0.00136 1.89880 A31 1.89921 0.00241 0.00000 0.01496 0.01496 1.91417 D1 1.05697 -0.00007 0.00000 -0.00105 -0.00105 1.05591 D2 -2.08463 -0.00007 0.00000 -0.00105 -0.00105 -2.08568 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.05697 0.00007 0.00000 0.00105 0.00105 -1.05591 D6 2.08463 0.00007 0.00000 0.00105 0.00105 2.08568 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -1.03528 0.00015 0.00000 0.00198 0.00198 -1.03330 D26 1.03528 -0.00015 0.00000 -0.00198 -0.00198 1.03330 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.10631 0.00015 0.00000 0.00198 0.00198 2.10829 D29 -2.10631 -0.00015 0.00000 -0.00198 -0.00198 -2.10829 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007293 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.026000 0.001800 NO RMS Displacement 0.008834 0.001200 NO Predicted change in Energy=-4.098651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002938 0.000000 0.008364 2 6 0 0.000823 0.000000 1.512989 3 6 0 1.203576 0.000000 2.216125 4 6 0 1.249761 0.000000 3.608763 5 6 0 0.045715 0.000000 4.299362 6 6 0 -1.168551 0.000000 3.627490 7 6 0 -1.183066 0.000000 2.242424 8 1 0 -2.126564 0.000000 1.709156 9 1 0 -2.097954 0.000000 4.181205 10 1 0 0.065210 0.000000 5.383023 11 6 0 2.579599 0.000000 4.304975 12 1 0 3.165853 -0.876446 4.022246 13 1 0 3.165853 0.876446 4.022246 14 1 0 2.447588 0.000000 5.386247 15 8 0 2.411896 0.000000 1.570872 16 1 0 2.270927 0.000000 0.619522 17 1 0 0.504314 -0.885154 -0.395937 18 1 0 -1.015594 0.000000 -0.376089 19 1 0 0.504314 0.885154 -0.395937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504626 0.000000 3 C 2.513113 1.393203 0.000000 4 C 3.810176 2.439696 1.393404 0.000000 5 C 4.291211 2.786734 2.383384 1.388039 0.000000 6 C 3.804006 2.416309 2.760242 2.418384 1.387751 7 C 2.529354 1.390564 2.386787 2.790256 2.396017 8 H 2.725339 2.136412 3.368509 3.874026 3.380527 9 H 4.671868 3.394737 3.842088 3.396304 2.146922 10 H 5.375019 3.870569 3.365281 2.133344 1.083836 11 C 5.009995 3.800694 2.501347 1.501060 2.533890 12 H 5.184924 4.133031 2.807270 2.147215 3.252724 13 H 5.184924 4.133031 2.807270 2.147215 3.252724 14 H 5.907447 4.581352 3.405472 2.143417 2.636344 15 O 2.871326 2.411768 1.369814 2.345966 3.611574 16 H 2.348891 2.439602 1.920515 3.158851 4.300324 17 H 1.094685 2.163562 2.845230 4.168551 4.799963 18 H 1.088674 2.145162 3.412373 4.583762 4.794394 19 H 1.094685 2.163562 2.845230 4.168551 4.799963 6 7 8 9 10 6 C 0.000000 7 C 1.385142 0.000000 8 H 2.144247 1.083773 0.000000 9 H 1.081846 2.143803 2.472215 0.000000 10 H 2.145707 3.379579 4.277987 2.474599 0.000000 11 C 3.808886 4.290893 5.374593 4.679190 2.735752 12 H 4.439712 4.780065 5.841937 5.338641 3.497693 13 H 4.439712 4.780065 5.841937 5.338641 3.497693 14 H 4.021154 4.802631 5.868890 4.702560 2.382380 15 O 4.129077 3.657149 4.540567 5.210814 4.476542 16 H 4.569232 3.816266 4.530478 5.636728 5.249393 17 H 4.446340 3.254489 3.483738 5.339057 5.862822 18 H 4.006500 2.623863 2.362732 4.684062 5.859650 19 H 4.446340 3.254489 3.483738 5.339057 5.862822 11 12 13 14 15 11 C 0.000000 12 H 1.091690 0.000000 13 H 1.091690 1.752891 0.000000 14 H 1.089300 1.773291 1.773291 0.000000 15 O 2.739241 2.710321 2.710321 3.815541 0.000000 16 H 3.698356 3.625959 3.625959 4.769997 0.961737 17 H 5.214296 5.157927 5.450447 6.163884 2.879359 18 H 5.902353 6.131721 6.131721 6.722956 3.941871 19 H 5.214296 5.450447 5.157927 6.163884 2.879359 16 17 18 19 16 H 0.000000 17 H 2.221616 0.000000 18 H 3.434016 1.758980 0.000000 19 H 2.221616 1.770308 1.758980 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512170 0.714659 0.000000 2 6 0 1.211615 -0.041950 0.000000 3 6 0 0.000000 0.645802 0.000000 4 6 0 -1.227907 -0.012847 0.000000 5 6 0 -1.221330 -1.400871 0.000000 6 6 0 -0.030986 -2.114266 0.000000 7 6 0 1.174484 -1.432019 0.000000 8 1 0 2.109098 -1.980708 0.000000 9 1 0 -0.043766 -3.196036 0.000000 10 1 0 -2.168559 -1.927613 0.000000 11 6 0 -2.497283 0.788317 0.000000 12 1 0 -2.546790 1.437300 0.876446 13 1 0 -2.546790 1.437300 -0.876446 14 1 0 -3.366444 0.131708 0.000000 15 8 0 -0.047949 2.014777 0.000000 16 1 0 0.845757 2.370063 0.000000 17 1 0 2.610411 1.351202 0.885154 18 1 0 3.355687 0.026409 0.000000 19 1 0 2.610411 1.351202 -0.885154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2977270 1.7829210 1.0165568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2867204622 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+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= 303 RedAO= T EigKep= 2.23D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 Initial guess from the checkpoint file: "/scratch/webmo-13362/124620/Gau-19688.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000393 Ang= 0.05 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") 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") 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) = -386.050740208 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0039 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 -0.000121943 0.000000000 -0.000203944 2 6 -0.000403696 0.000000000 -0.000343666 3 6 0.002577887 0.000000000 -0.001345265 4 6 -0.000092232 0.000000000 0.000731268 5 6 0.000236347 0.000000000 0.000603370 6 6 -0.000704369 0.000000000 0.000202701 7 6 -0.000648686 0.000000000 -0.000288457 8 1 -0.000211152 0.000000000 -0.000045939 9 1 -0.000143607 0.000000000 0.000091571 10 1 -0.000032728 0.000000000 0.000168730 11 6 0.000253966 0.000000000 0.000203042 12 1 0.000077299 0.000016656 -0.000023238 13 1 0.000077299 -0.000016656 -0.000023238 14 1 0.000039970 0.000000000 -0.000032227 15 8 -0.001331785 0.000000000 0.000009857 16 1 0.000336462 0.000000000 0.000387382 17 1 0.000028697 -0.000000477 -0.000031484 18 1 0.000033575 0.000000000 -0.000028977 19 1 0.000028697 0.000000477 -0.000031484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577887 RMS 0.000478796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256245 RMS 0.000306694 Search for a local minimum. Step number 2 out of a maximum of 98 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= -3.80D-04 DEPred=-4.10D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 5.0454D-01 1.3365D-01 Trust test= 9.28D-01 RLast= 4.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.00728 0.01506 0.01555 0.02002 Eigenvalues --- 0.02071 0.02089 0.02121 0.02142 0.02144 Eigenvalues --- 0.02153 0.02163 0.07034 0.07209 0.07214 Eigenvalues --- 0.07294 0.15649 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.22087 0.23456 0.24869 0.24984 Eigenvalues --- 0.25000 0.25050 0.31789 0.32140 0.34145 Eigenvalues --- 0.34149 0.34479 0.34483 0.34636 0.34723 Eigenvalues --- 0.35182 0.35235 0.35417 0.41768 0.42123 Eigenvalues --- 0.45619 0.46046 0.46411 0.47614 0.53709 Eigenvalues --- 0.53815 RFO step: Lambda=-1.31161581D-05 EMin= 6.87987123D-03 Quartic linear search produced a step of -0.07113. Iteration 1 RMS(Cart)= 0.00128118 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 3.21D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84333 0.00030 0.00017 0.00066 0.00083 2.84416 R2 2.06865 0.00003 0.00015 -0.00012 0.00003 2.06869 R3 2.05730 -0.00002 0.00026 -0.00039 -0.00013 2.05717 R4 2.06865 0.00003 0.00015 -0.00012 0.00003 2.06869 R5 2.63277 0.00126 0.00104 0.00131 0.00235 2.63512 R6 2.62779 0.00092 0.00103 0.00059 0.00162 2.62940 R7 2.63315 0.00122 0.00090 0.00140 0.00230 2.63545 R8 2.58857 -0.00106 0.00091 -0.00312 -0.00221 2.58636 R9 2.62301 0.00074 0.00108 0.00014 0.00122 2.62424 R10 2.83659 0.00045 0.00024 0.00101 0.00125 2.83784 R11 2.62247 0.00094 0.00105 0.00053 0.00158 2.62405 R12 2.04815 0.00017 0.00040 -0.00006 0.00034 2.04850 R13 2.61754 0.00069 0.00112 -0.00004 0.00107 2.61861 R14 2.04439 0.00017 0.00044 -0.00010 0.00034 2.04473 R15 2.04803 0.00021 0.00041 0.00003 0.00044 2.04848 R16 2.06299 0.00003 0.00016 -0.00011 0.00005 2.06304 R17 2.06299 0.00003 0.00016 -0.00011 0.00005 2.06304 R18 2.05848 -0.00003 0.00026 -0.00042 -0.00016 2.05832 R19 1.81742 -0.00043 0.00062 -0.00151 -0.00089 1.81653 A1 1.94978 0.00001 0.00006 -0.00005 0.00001 1.94979 A2 1.93031 0.00006 -0.00013 0.00060 0.00048 1.93079 A3 1.94978 0.00001 0.00006 -0.00005 0.00001 1.94979 A4 1.87347 -0.00002 -0.00002 -0.00002 -0.00004 1.87343 A5 1.88351 -0.00004 0.00005 -0.00048 -0.00043 1.88308 A6 1.87347 -0.00002 -0.00002 -0.00002 -0.00004 1.87343 A7 2.09841 -0.00011 0.00006 -0.00052 -0.00047 2.09795 A8 2.12440 -0.00010 -0.00014 -0.00023 -0.00037 2.12403 A9 2.06037 0.00021 0.00009 0.00075 0.00084 2.06121 A10 2.13297 -0.00042 -0.00004 -0.00139 -0.00143 2.13154 A11 2.12209 0.00032 0.00021 0.00084 0.00105 2.12314 A12 2.02813 0.00011 -0.00017 0.00055 0.00038 2.02851 A13 2.05840 0.00014 0.00003 0.00054 0.00057 2.05897 A14 2.08624 -0.00021 0.00016 -0.00102 -0.00086 2.08538 A15 2.13854 0.00007 -0.00019 0.00048 0.00029 2.13883 A16 2.11545 0.00008 0.00002 0.00021 0.00024 2.11569 A17 2.07356 0.00000 -0.00005 0.00017 0.00012 2.07368 A18 2.09417 -0.00008 0.00002 -0.00038 -0.00036 2.09381 A19 2.08666 0.00001 -0.00005 -0.00006 -0.00011 2.08655 A20 2.09890 -0.00001 0.00002 0.00002 0.00004 2.09894 A21 2.09762 0.00000 0.00002 0.00005 0.00007 2.09769 A22 2.11252 -0.00002 -0.00005 -0.00006 -0.00011 2.11241 A23 2.07495 0.00007 0.00001 0.00042 0.00042 2.07538 A24 2.09572 -0.00005 0.00004 -0.00036 -0.00032 2.09540 A25 1.93439 0.00004 0.00015 0.00000 0.00015 1.93454 A26 1.93439 0.00004 0.00015 0.00000 0.00015 1.93454 A27 1.93160 0.00004 -0.00017 0.00060 0.00043 1.93203 A28 1.86407 -0.00009 0.00008 -0.00086 -0.00078 1.86328 A29 1.89880 -0.00002 -0.00010 0.00011 0.00001 1.89881 A30 1.89880 -0.00002 -0.00010 0.00011 0.00001 1.89881 A31 1.91417 0.00050 -0.00106 0.00429 0.00323 1.91740 D1 1.05591 -0.00002 0.00007 -0.00035 -0.00027 1.05564 D2 -2.08568 -0.00002 0.00007 -0.00035 -0.00027 -2.08595 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.05591 0.00002 -0.00007 0.00035 0.00027 -1.05564 D6 2.08568 0.00002 -0.00007 0.00035 0.00027 2.08595 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -1.03330 0.00003 -0.00014 0.00054 0.00039 -1.03290 D26 1.03330 -0.00003 0.00014 -0.00054 -0.00039 1.03290 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.10829 0.00003 -0.00014 0.00054 0.00039 2.10869 D29 -2.10829 -0.00003 0.00014 -0.00054 -0.00039 -2.10869 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.007144 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-8.833053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002115 0.000000 0.007452 2 6 0 0.000382 0.000000 1.512516 3 6 0 1.204716 0.000000 2.215412 4 6 0 1.249946 0.000000 3.609299 5 6 0 0.045243 0.000000 4.300051 6 6 0 -1.169819 0.000000 3.627894 7 6 0 -1.184324 0.000000 2.242259 8 1 0 -2.128188 0.000000 1.709163 9 1 0 -2.099343 0.000000 4.181753 10 1 0 0.064461 0.000000 5.383897 11 6 0 2.580472 0.000000 4.305624 12 1 0 3.166977 -0.876211 4.022591 13 1 0 3.166977 0.876211 4.022591 14 1 0 2.449092 0.000000 5.386888 15 8 0 2.412219 0.000000 1.571111 16 1 0 2.274708 0.000000 0.619734 17 1 0 0.503635 -0.885029 -0.396992 18 1 0 -1.016267 0.000000 -0.377203 19 1 0 0.503635 0.885029 -0.396992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505065 0.000000 3 C 2.514226 1.394447 0.000000 4 C 3.811874 2.440883 1.394621 0.000000 5 C 4.292815 2.787896 2.385392 1.388685 0.000000 6 C 3.805394 2.417476 2.762882 2.419836 1.388586 7 C 2.530217 1.391421 2.389190 2.791858 2.397153 8 H 2.726539 2.137634 3.371133 3.875862 3.381790 9 H 4.673427 3.396126 3.844906 3.397858 2.147847 10 H 5.376807 3.871912 3.367414 2.134145 1.084017 11 C 5.012205 3.802409 2.502337 1.501721 2.535235 12 H 5.187045 4.134677 2.807866 2.147921 3.254221 13 H 5.187045 4.134677 2.807866 2.147921 3.254221 14 H 5.909824 4.583333 3.406865 2.144242 2.638125 15 O 2.872913 2.412549 1.368645 2.346292 3.612435 16 H 2.353628 2.443281 1.921217 3.160323 4.302935 17 H 1.094702 2.163969 2.845953 4.170207 4.801626 18 H 1.088606 2.145836 3.413857 4.585621 4.796198 19 H 1.094702 2.163969 2.845953 4.170207 4.801626 6 7 8 9 10 6 C 0.000000 7 C 1.385710 0.000000 8 H 2.144761 1.084007 0.000000 9 H 1.082024 2.144504 2.472758 0.000000 10 H 2.146392 3.380733 4.279180 2.475318 0.000000 11 C 3.811036 4.293153 5.377089 4.681454 2.737331 12 H 4.441996 4.782379 5.844525 5.341087 3.499501 13 H 4.441996 4.782379 5.844525 5.341087 3.499501 14 H 4.023751 4.805247 5.871725 4.705381 2.384633 15 O 4.130539 3.658628 4.542506 5.212451 4.477645 16 H 4.573160 3.820666 4.535676 5.640949 5.251900 17 H 4.447857 3.255477 3.485063 5.340757 5.864711 18 H 4.008039 2.624848 2.364169 4.685844 5.861592 19 H 4.447857 3.255477 3.485063 5.340757 5.864711 11 12 13 14 15 11 C 0.000000 12 H 1.091715 0.000000 13 H 1.091715 1.752423 0.000000 14 H 1.089216 1.773248 1.773248 0.000000 15 O 2.739684 2.710564 2.710564 3.815954 0.000000 16 H 3.698551 3.625373 3.625373 4.770342 0.961264 17 H 5.216428 5.160057 5.452346 6.166145 2.880868 18 H 5.904693 6.133960 6.133960 6.725583 3.943406 19 H 5.216428 5.452346 5.160057 6.166145 2.880868 16 17 18 19 16 H 0.000000 17 H 2.225692 0.000000 18 H 3.438663 1.758912 0.000000 19 H 2.225692 1.770057 1.758912 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513326 0.714550 0.000000 2 6 0 1.212208 -0.041963 0.000000 3 6 0 0.000000 0.647265 0.000000 4 6 0 -1.228502 -0.012849 0.000000 5 6 0 -1.221714 -1.401518 0.000000 6 6 0 -0.030716 -2.115447 0.000000 7 6 0 1.175234 -1.432893 0.000000 8 1 0 2.109888 -1.981976 0.000000 9 1 0 -0.043549 -3.197394 0.000000 10 1 0 -2.168959 -1.928603 0.000000 11 6 0 -2.498329 0.788840 0.000000 12 1 0 -2.547705 1.438192 0.876211 13 1 0 -2.547705 1.438192 -0.876211 14 1 0 -3.367793 0.132773 0.000000 15 8 0 -0.048376 2.015054 0.000000 16 1 0 0.843616 2.373355 0.000000 17 1 0 2.611612 1.351289 0.885029 18 1 0 3.356951 0.026538 0.000000 19 1 0 2.611612 1.351289 -0.885029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956839 1.7813967 1.0156562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1137628121 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+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= 303 RedAO= T EigKep= 2.25D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 Initial guess from the checkpoint file: "/scratch/webmo-13362/124620/Gau-19688.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 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") 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") 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) = -386.050750349 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0039 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 0.000024139 0.000000000 0.000002662 2 6 -0.000142235 0.000000000 0.000093374 3 6 0.000789614 0.000000000 -0.000563517 4 6 -0.000210486 0.000000000 0.000233020 5 6 0.000173407 0.000000000 0.000021235 6 6 -0.000097130 0.000000000 -0.000004488 7 6 -0.000013082 0.000000000 -0.000064006 8 1 -0.000021942 0.000000000 -0.000016995 9 1 -0.000020744 0.000000000 0.000030783 10 1 0.000001505 0.000000000 0.000033626 11 6 0.000021976 0.000000000 -0.000008243 12 1 0.000010288 -0.000017017 -0.000015585 13 1 0.000010288 0.000017017 -0.000015585 14 1 -0.000008815 0.000000000 0.000010796 15 8 -0.000518534 0.000000000 0.000307794 16 1 -0.000015139 0.000000000 -0.000042811 17 1 0.000019064 -0.000010337 -0.000002319 18 1 -0.000021240 0.000000000 0.000002579 19 1 0.000019064 0.000010337 -0.000002319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789614 RMS 0.000161453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594827 RMS 0.000075002 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-05 DEPred=-8.83D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-03 DXNew= 5.0454D-01 2.0261D-02 Trust test= 1.15D+00 RLast= 6.75D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00688 0.00728 0.01507 0.01556 0.02002 Eigenvalues --- 0.02071 0.02089 0.02121 0.02142 0.02144 Eigenvalues --- 0.02153 0.02163 0.07017 0.07205 0.07209 Eigenvalues --- 0.07286 0.15648 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.22072 0.23033 0.23512 0.24985 Eigenvalues --- 0.24999 0.25182 0.31814 0.32167 0.34147 Eigenvalues --- 0.34149 0.34480 0.34483 0.34641 0.34726 Eigenvalues --- 0.35183 0.35206 0.35396 0.38901 0.42121 Eigenvalues --- 0.42711 0.45665 0.46342 0.46562 0.52746 Eigenvalues --- 0.57620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.59241523D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17875 -0.17875 Iteration 1 RMS(Cart)= 0.00030911 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.00D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84416 0.00000 0.00015 -0.00010 0.00004 2.84420 R2 2.06869 0.00002 0.00001 0.00005 0.00006 2.06875 R3 2.05717 0.00002 -0.00002 0.00005 0.00003 2.05720 R4 2.06869 0.00002 0.00001 0.00005 0.00006 2.06875 R5 2.63512 0.00007 0.00042 -0.00017 0.00025 2.63537 R6 2.62940 0.00003 0.00029 -0.00019 0.00010 2.62951 R7 2.63545 0.00020 0.00041 0.00020 0.00061 2.63606 R8 2.58636 -0.00059 -0.00039 -0.00124 -0.00163 2.58473 R9 2.62424 -0.00005 0.00022 -0.00035 -0.00013 2.62410 R10 2.83784 0.00001 0.00022 -0.00011 0.00011 2.83795 R11 2.62405 0.00013 0.00028 0.00007 0.00035 2.62440 R12 2.04850 0.00003 0.00006 0.00004 0.00010 2.04860 R13 2.61861 0.00008 0.00019 0.00000 0.00019 2.61880 R14 2.04473 0.00003 0.00006 0.00004 0.00010 2.04483 R15 2.04848 0.00003 0.00008 0.00001 0.00009 2.04857 R16 2.06304 0.00002 0.00001 0.00006 0.00007 2.06311 R17 2.06304 0.00002 0.00001 0.00006 0.00007 2.06311 R18 2.05832 0.00001 -0.00003 0.00005 0.00002 2.05834 R19 1.81653 0.00004 -0.00016 0.00015 -0.00001 1.81652 A1 1.94979 -0.00001 0.00000 -0.00008 -0.00008 1.94971 A2 1.93079 0.00000 0.00009 -0.00003 0.00006 1.93085 A3 1.94979 -0.00001 0.00000 -0.00008 -0.00008 1.94971 A4 1.87343 0.00001 -0.00001 0.00013 0.00013 1.87355 A5 1.88308 0.00000 -0.00008 -0.00007 -0.00014 1.88294 A6 1.87343 0.00001 -0.00001 0.00013 0.00013 1.87355 A7 2.09795 -0.00012 -0.00008 -0.00053 -0.00062 2.09733 A8 2.12403 0.00004 -0.00007 0.00022 0.00015 2.12418 A9 2.06121 0.00009 0.00015 0.00031 0.00046 2.06167 A10 2.13154 -0.00012 -0.00026 -0.00041 -0.00067 2.13087 A11 2.12314 0.00004 0.00019 0.00004 0.00022 2.12336 A12 2.02851 0.00009 0.00007 0.00038 0.00044 2.02895 A13 2.05897 0.00007 0.00010 0.00027 0.00037 2.05934 A14 2.08538 -0.00008 -0.00015 -0.00029 -0.00045 2.08494 A15 2.13883 0.00001 0.00005 0.00002 0.00007 2.13890 A16 2.11569 0.00000 0.00004 -0.00003 0.00001 2.11570 A17 2.07368 0.00000 0.00002 0.00000 0.00002 2.07371 A18 2.09381 0.00000 -0.00006 0.00003 -0.00003 2.09378 A19 2.08655 -0.00002 -0.00002 -0.00008 -0.00010 2.08645 A20 2.09894 0.00000 0.00001 -0.00006 -0.00005 2.09889 A21 2.09769 0.00002 0.00001 0.00014 0.00015 2.09784 A22 2.11241 -0.00001 -0.00002 -0.00005 -0.00007 2.11234 A23 2.07538 0.00000 0.00008 -0.00006 0.00001 2.07539 A24 2.09540 0.00001 -0.00006 0.00012 0.00006 2.09546 A25 1.93454 -0.00001 0.00003 -0.00008 -0.00006 1.93448 A26 1.93454 -0.00001 0.00003 -0.00008 -0.00006 1.93448 A27 1.93203 -0.00001 0.00008 -0.00009 -0.00002 1.93202 A28 1.86328 0.00000 -0.00014 0.00008 -0.00006 1.86323 A29 1.89881 0.00001 0.00000 0.00009 0.00010 1.89891 A30 1.89881 0.00001 0.00000 0.00009 0.00010 1.89891 A31 1.91740 -0.00001 0.00058 -0.00039 0.00019 1.91759 D1 1.05564 -0.00001 -0.00005 -0.00010 -0.00015 1.05550 D2 -2.08595 -0.00001 -0.00005 -0.00010 -0.00015 -2.08610 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.05564 0.00001 0.00005 0.00010 0.00015 -1.05550 D6 2.08595 0.00001 0.00005 0.00010 0.00015 2.08610 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -1.03290 0.00000 0.00007 0.00000 0.00007 -1.03283 D26 1.03290 0.00000 -0.00007 0.00000 -0.00007 1.03283 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.10869 0.00000 0.00007 0.00000 0.00007 2.10876 D29 -2.10869 0.00000 -0.00007 0.00000 -0.00007 -2.10876 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-7.637665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002383 0.000000 0.007533 2 6 0 0.000284 0.000000 1.512620 3 6 0 1.204995 0.000000 2.215133 4 6 0 1.249823 0.000000 3.609357 5 6 0 0.045233 0.000000 4.300164 6 6 0 -1.170050 0.000000 3.628020 7 6 0 -1.184533 0.000000 2.242286 8 1 0 -2.128398 0.000000 1.709093 9 1 0 -2.099546 0.000000 4.182033 10 1 0 0.064506 0.000000 5.384065 11 6 0 2.580506 0.000000 4.305510 12 1 0 3.166971 -0.876221 4.022287 13 1 0 3.166971 0.876221 4.022287 14 1 0 2.449270 0.000000 5.386801 15 8 0 2.411640 0.000000 1.571059 16 1 0 2.274165 0.000000 0.619679 17 1 0 0.504159 -0.885007 -0.396723 18 1 0 -1.015900 0.000000 -0.377433 19 1 0 0.504159 0.885007 -0.396723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505088 0.000000 3 C 2.513916 1.394579 0.000000 4 C 3.811725 2.440831 1.394945 0.000000 5 C 4.292846 2.787907 2.385876 1.388616 0.000000 6 C 3.805592 2.417561 2.763528 2.419945 1.388772 7 C 2.530394 1.391476 2.389682 2.791948 2.397329 8 H 2.726819 2.137730 3.371585 3.876001 3.382059 9 H 4.673816 3.396329 3.845606 3.397974 2.148029 10 H 5.376891 3.871978 3.367914 2.134143 1.084072 11 C 5.011919 3.802339 2.502341 1.501781 2.535279 12 H 5.186582 4.134501 2.807654 2.147959 3.254263 13 H 5.186582 4.134501 2.807654 2.147959 3.254263 14 H 5.909635 4.583319 3.407008 2.144290 2.638214 15 O 2.872130 2.412064 1.367781 2.346163 3.612188 16 H 2.352810 2.442924 1.920572 3.160293 4.302803 17 H 1.094733 2.163959 2.845382 4.169884 4.801521 18 H 1.088623 2.145910 3.413762 4.585629 4.796449 19 H 1.094733 2.163959 2.845382 4.169884 4.801521 6 7 8 9 10 6 C 0.000000 7 C 1.385810 0.000000 8 H 2.144927 1.084056 0.000000 9 H 1.082078 2.144730 2.473108 0.000000 10 H 2.146583 3.380957 4.279515 2.475480 0.000000 11 C 3.811254 4.293299 5.377282 4.681680 2.737432 12 H 4.442179 4.782442 5.844618 5.341299 3.499641 13 H 4.442179 4.782442 5.844618 5.341299 3.499641 14 H 4.024026 4.805466 5.872017 4.705655 2.384765 15 O 4.130326 3.658279 4.542137 5.212292 4.477505 16 H 4.573044 3.820399 4.535349 5.640896 5.251854 17 H 4.448008 3.255655 3.485407 5.341116 5.864644 18 H 4.008418 2.625141 2.364581 4.686472 5.861922 19 H 4.448008 3.255655 3.485407 5.341116 5.864644 11 12 13 14 15 11 C 0.000000 12 H 1.091751 0.000000 13 H 1.091751 1.752442 0.000000 14 H 1.089226 1.773346 1.773346 0.000000 15 O 2.739661 2.710500 2.710500 3.815928 0.000000 16 H 3.698540 3.625273 3.625273 4.770337 0.961261 17 H 5.215885 5.159292 5.451618 6.165699 2.879911 18 H 5.904582 6.133654 6.133654 6.725608 3.942670 19 H 5.215885 5.451618 5.159292 6.165699 2.879911 16 17 18 19 16 H 0.000000 17 H 2.224687 0.000000 18 H 3.437842 1.759031 0.000000 19 H 2.224687 1.770015 1.759031 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513013 0.715074 0.000000 2 6 0 1.212140 -0.041907 0.000000 3 6 0 0.000000 0.647707 0.000000 4 6 0 -1.228520 -0.013057 0.000000 5 6 0 -1.221686 -1.401656 0.000000 6 6 0 -0.030511 -2.115653 0.000000 7 6 0 1.175439 -1.432899 0.000000 8 1 0 2.110238 -1.981833 0.000000 9 1 0 -0.043374 -3.197654 0.000000 10 1 0 -2.168949 -1.928823 0.000000 11 6 0 -2.498365 0.788716 0.000000 12 1 0 -2.547626 1.438123 0.876221 13 1 0 -2.547626 1.438123 -0.876221 14 1 0 -3.367853 0.132665 0.000000 15 8 0 -0.048291 2.014635 0.000000 16 1 0 0.843646 2.373065 0.000000 17 1 0 2.610939 1.351952 0.885007 18 1 0 3.356931 0.027396 0.000000 19 1 0 2.610939 1.351952 -0.885007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956158 1.7815257 1.0156846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1188945335 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+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= 303 RedAO= T EigKep= 2.26D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 Initial guess from the checkpoint file: "/scratch/webmo-13362/124620/Gau-19688.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 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") 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") 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) = -386.050751143 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0039 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 0.000008164 0.000000000 0.000004032 2 6 -0.000052042 0.000000000 0.000068565 3 6 0.000072883 0.000000000 -0.000052105 4 6 -0.000079608 0.000000000 0.000036038 5 6 0.000040714 0.000000000 -0.000037314 6 6 -0.000002302 0.000000000 -0.000026899 7 6 0.000028360 0.000000000 0.000023683 8 1 0.000008974 0.000000000 0.000000745 9 1 0.000009342 0.000000000 0.000001531 10 1 0.000002416 0.000000000 -0.000005223 11 6 0.000004005 0.000000000 -0.000021767 12 1 -0.000000320 -0.000003793 0.000001328 13 1 -0.000000320 0.000003793 0.000001328 14 1 0.000004283 0.000000000 0.000004142 15 8 -0.000031282 0.000000000 0.000066657 16 1 0.000001673 0.000000000 -0.000052078 17 1 -0.000005802 -0.000007388 -0.000003911 18 1 -0.000003337 0.000000000 -0.000004842 19 1 -0.000005802 0.000007388 -0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079608 RMS 0.000025629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057828 RMS 0.000013245 Search for a local minimum. Step number 4 out of a maximum of 98 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= -7.94D-07 DEPred=-7.64D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.30D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00688 0.00728 0.01507 0.01556 0.02002 Eigenvalues --- 0.02071 0.02089 0.02121 0.02142 0.02144 Eigenvalues --- 0.02153 0.02163 0.07051 0.07204 0.07209 Eigenvalues --- 0.07307 0.15320 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16170 0.20981 0.22272 0.23473 0.24987 Eigenvalues --- 0.25004 0.25375 0.31781 0.32192 0.34138 Eigenvalues --- 0.34149 0.34483 0.34494 0.34684 0.34761 Eigenvalues --- 0.35184 0.35243 0.35448 0.38364 0.42130 Eigenvalues --- 0.43977 0.45723 0.46417 0.47286 0.52077 Eigenvalues --- 0.57117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.67327486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09536 -0.10755 0.01219 Iteration 1 RMS(Cart)= 0.00007119 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.24D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84420 0.00001 -0.00001 0.00005 0.00005 2.84425 R2 2.06875 0.00001 0.00001 0.00002 0.00002 2.06877 R3 2.05720 0.00000 0.00000 0.00000 0.00001 2.05721 R4 2.06875 0.00001 0.00001 0.00002 0.00002 2.06877 R5 2.63537 0.00000 0.00000 0.00003 0.00002 2.63540 R6 2.62951 -0.00004 -0.00001 -0.00007 -0.00008 2.62943 R7 2.63606 0.00000 0.00003 0.00001 0.00004 2.63610 R8 2.58473 -0.00003 -0.00013 -0.00002 -0.00015 2.58459 R9 2.62410 -0.00006 -0.00003 -0.00011 -0.00013 2.62397 R10 2.83795 0.00000 0.00000 0.00001 0.00001 2.83796 R11 2.62440 -0.00002 0.00001 -0.00004 -0.00002 2.62438 R12 2.04860 -0.00001 0.00001 -0.00002 -0.00001 2.04859 R13 2.61880 -0.00004 0.00000 -0.00010 -0.00009 2.61871 R14 2.04483 -0.00001 0.00001 -0.00002 -0.00002 2.04481 R15 2.04857 -0.00001 0.00000 -0.00002 -0.00002 2.04855 R16 2.06311 0.00000 0.00001 0.00000 0.00001 2.06312 R17 2.06311 0.00000 0.00001 0.00000 0.00001 2.06312 R18 2.05834 0.00001 0.00000 0.00001 0.00001 2.05835 R19 1.81652 0.00005 0.00001 0.00008 0.00009 1.81661 A1 1.94971 0.00000 -0.00001 0.00003 0.00002 1.94973 A2 1.93085 0.00000 0.00000 0.00002 0.00002 1.93087 A3 1.94971 0.00000 -0.00001 0.00003 0.00002 1.94973 A4 1.87355 -0.00001 0.00001 -0.00007 -0.00005 1.87350 A5 1.88294 0.00000 -0.00001 0.00005 0.00004 1.88297 A6 1.87355 -0.00001 0.00001 -0.00007 -0.00005 1.87350 A7 2.09733 -0.00001 -0.00005 -0.00002 -0.00008 2.09725 A8 2.12418 -0.00001 0.00002 -0.00005 -0.00003 2.12416 A9 2.06167 0.00002 0.00003 0.00007 0.00010 2.06178 A10 2.13087 -0.00004 -0.00005 -0.00014 -0.00019 2.13068 A11 2.12336 0.00003 0.00001 0.00014 0.00015 2.12351 A12 2.02895 0.00001 0.00004 0.00000 0.00004 2.02899 A13 2.05934 0.00002 0.00003 0.00006 0.00009 2.05943 A14 2.08494 -0.00002 -0.00003 -0.00007 -0.00010 2.08484 A15 2.13890 0.00000 0.00000 0.00001 0.00001 2.13892 A16 2.11570 0.00001 0.00000 0.00004 0.00004 2.11574 A17 2.07371 0.00000 0.00000 -0.00002 -0.00002 2.07369 A18 2.09378 0.00000 0.00000 -0.00002 -0.00002 2.09376 A19 2.08645 -0.00001 -0.00001 -0.00005 -0.00005 2.08639 A20 2.09889 0.00000 -0.00001 0.00001 0.00000 2.09889 A21 2.09784 0.00001 0.00001 0.00004 0.00005 2.09790 A22 2.11234 0.00000 -0.00001 0.00002 0.00002 2.11235 A23 2.07539 -0.00001 0.00000 -0.00004 -0.00005 2.07534 A24 2.09546 0.00000 0.00001 0.00002 0.00003 2.09549 A25 1.93448 0.00000 -0.00001 0.00001 0.00000 1.93449 A26 1.93448 0.00000 -0.00001 0.00001 0.00000 1.93449 A27 1.93202 0.00000 -0.00001 0.00001 0.00001 1.93202 A28 1.86323 0.00000 0.00000 0.00004 0.00004 1.86327 A29 1.89891 0.00000 0.00001 -0.00004 -0.00003 1.89888 A30 1.89891 0.00000 0.00001 -0.00004 -0.00003 1.89888 A31 1.91759 0.00002 -0.00002 0.00019 0.00017 1.91776 D1 1.05550 0.00000 -0.00001 0.00005 0.00004 1.05554 D2 -2.08610 0.00000 -0.00001 0.00005 0.00004 -2.08606 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.05550 0.00000 0.00001 -0.00005 -0.00004 -1.05554 D6 2.08610 0.00000 0.00001 -0.00005 -0.00004 2.08606 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -1.03283 0.00000 0.00000 -0.00003 -0.00003 -1.03286 D26 1.03283 0.00000 0.00000 0.00003 0.00003 1.03286 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.10876 0.00000 0.00000 -0.00003 -0.00003 2.10873 D29 -2.10876 0.00000 0.00000 0.00003 0.00003 -2.10873 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.499134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5051 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3946 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3915 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R8 R(3,15) 1.3678 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3886 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.5018 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3888 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0841 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3858 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0918 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0918 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,16) 0.9613 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.7102 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.6294 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.7102 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.3468 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8843 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.3468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1682 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7066 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1252 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.0897 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.6598 -DE/DX = 0.0 ! ! A12 A(4,3,15) 116.2505 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.9918 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4581 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5501 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2207 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.8147 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.9646 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5448 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2576 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1976 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0279 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.911 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0611 -DE/DX = 0.0 ! ! A25 A(4,11,12) 110.8377 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.8377 -DE/DX = 0.0 ! ! A27 A(4,11,14) 110.6964 -DE/DX = 0.0 ! ! A28 A(12,11,13) 106.755 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7993 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7993 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.8697 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 60.4755 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -119.5245 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -60.4755 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 119.5245 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,15,16) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -59.1769 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 59.1769 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 180.0 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 120.8231 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -120.8231 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D34 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002383 0.000000 0.007533 2 6 0 0.000284 0.000000 1.512620 3 6 0 1.204995 0.000000 2.215133 4 6 0 1.249823 0.000000 3.609357 5 6 0 0.045233 0.000000 4.300164 6 6 0 -1.170050 0.000000 3.628020 7 6 0 -1.184533 0.000000 2.242286 8 1 0 -2.128398 0.000000 1.709093 9 1 0 -2.099546 0.000000 4.182033 10 1 0 0.064506 0.000000 5.384065 11 6 0 2.580506 0.000000 4.305510 12 1 0 3.166971 -0.876221 4.022287 13 1 0 3.166971 0.876221 4.022287 14 1 0 2.449270 0.000000 5.386801 15 8 0 2.411640 0.000000 1.571059 16 1 0 2.274165 0.000000 0.619679 17 1 0 0.504159 -0.885007 -0.396723 18 1 0 -1.015900 0.000000 -0.377433 19 1 0 0.504159 0.885007 -0.396723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505088 0.000000 3 C 2.513916 1.394579 0.000000 4 C 3.811725 2.440831 1.394945 0.000000 5 C 4.292846 2.787907 2.385876 1.388616 0.000000 6 C 3.805592 2.417561 2.763528 2.419945 1.388772 7 C 2.530394 1.391476 2.389682 2.791948 2.397329 8 H 2.726819 2.137730 3.371585 3.876001 3.382059 9 H 4.673816 3.396329 3.845606 3.397974 2.148029 10 H 5.376891 3.871978 3.367914 2.134143 1.084072 11 C 5.011919 3.802339 2.502341 1.501781 2.535279 12 H 5.186582 4.134501 2.807654 2.147959 3.254263 13 H 5.186582 4.134501 2.807654 2.147959 3.254263 14 H 5.909635 4.583319 3.407008 2.144290 2.638214 15 O 2.872130 2.412064 1.367781 2.346163 3.612188 16 H 2.352810 2.442924 1.920572 3.160293 4.302803 17 H 1.094733 2.163959 2.845382 4.169884 4.801521 18 H 1.088623 2.145910 3.413762 4.585629 4.796449 19 H 1.094733 2.163959 2.845382 4.169884 4.801521 6 7 8 9 10 6 C 0.000000 7 C 1.385810 0.000000 8 H 2.144927 1.084056 0.000000 9 H 1.082078 2.144730 2.473108 0.000000 10 H 2.146583 3.380957 4.279515 2.475480 0.000000 11 C 3.811254 4.293299 5.377282 4.681680 2.737432 12 H 4.442179 4.782442 5.844618 5.341299 3.499641 13 H 4.442179 4.782442 5.844618 5.341299 3.499641 14 H 4.024026 4.805466 5.872017 4.705655 2.384765 15 O 4.130326 3.658279 4.542137 5.212292 4.477505 16 H 4.573044 3.820399 4.535349 5.640896 5.251854 17 H 4.448008 3.255655 3.485407 5.341116 5.864644 18 H 4.008418 2.625141 2.364581 4.686472 5.861922 19 H 4.448008 3.255655 3.485407 5.341116 5.864644 11 12 13 14 15 11 C 0.000000 12 H 1.091751 0.000000 13 H 1.091751 1.752442 0.000000 14 H 1.089226 1.773346 1.773346 0.000000 15 O 2.739661 2.710500 2.710500 3.815928 0.000000 16 H 3.698540 3.625273 3.625273 4.770337 0.961261 17 H 5.215885 5.159292 5.451618 6.165699 2.879911 18 H 5.904582 6.133654 6.133654 6.725608 3.942670 19 H 5.215885 5.451618 5.159292 6.165699 2.879911 16 17 18 19 16 H 0.000000 17 H 2.224687 0.000000 18 H 3.437842 1.759031 0.000000 19 H 2.224687 1.770015 1.759031 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513013 0.715074 0.000000 2 6 0 1.212140 -0.041907 0.000000 3 6 0 0.000000 0.647707 0.000000 4 6 0 -1.228520 -0.013057 0.000000 5 6 0 -1.221686 -1.401656 0.000000 6 6 0 -0.030511 -2.115653 0.000000 7 6 0 1.175439 -1.432899 0.000000 8 1 0 2.110238 -1.981833 0.000000 9 1 0 -0.043374 -3.197654 0.000000 10 1 0 -2.168949 -1.928823 0.000000 11 6 0 -2.498365 0.788716 0.000000 12 1 0 -2.547626 1.438123 0.876221 13 1 0 -2.547626 1.438123 -0.876221 14 1 0 -3.367853 0.132665 0.000000 15 8 0 -0.048291 2.014635 0.000000 16 1 0 0.843646 2.373065 0.000000 17 1 0 2.610939 1.351952 0.885007 18 1 0 3.356931 0.027396 0.000000 19 1 0 2.610939 1.351952 -0.885007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956158 1.7815257 1.0156846 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.65322 -10.59578 -10.54731 -10.54623 -10.54141 Alpha occ. eigenvalues -- -10.53645 -10.53404 -10.52990 -10.52510 -1.18644 Alpha occ. eigenvalues -- -0.96172 -0.88781 -0.85013 -0.79070 -0.77080 Alpha occ. eigenvalues -- -0.69215 -0.66500 -0.61641 -0.56627 -0.53600 Alpha occ. eigenvalues -- -0.51886 -0.49287 -0.48502 -0.47759 -0.47455 Alpha occ. eigenvalues -- -0.46205 -0.45217 -0.44064 -0.40659 -0.40317 Alpha occ. eigenvalues -- -0.39282 -0.29319 -0.27223 Alpha virt. eigenvalues -- 0.00605 0.02104 0.02452 0.02615 0.03621 Alpha virt. eigenvalues -- 0.04163 0.04400 0.04425 0.05932 0.06860 Alpha virt. eigenvalues -- 0.06988 0.07432 0.08646 0.09155 0.10409 Alpha virt. eigenvalues -- 0.11626 0.11738 0.12251 0.12784 0.14441 Alpha virt. eigenvalues -- 0.15025 0.15840 0.16372 0.16526 0.17775 Alpha virt. eigenvalues -- 0.18020 0.18519 0.19812 0.20106 0.21338 Alpha virt. eigenvalues -- 0.21455 0.21619 0.21742 0.23255 0.23602 Alpha virt. eigenvalues -- 0.23746 0.24527 0.25183 0.25524 0.26183 Alpha virt. eigenvalues -- 0.26398 0.26824 0.27953 0.29593 0.30890 Alpha virt. eigenvalues -- 0.31806 0.31821 0.33449 0.34044 0.34365 Alpha virt. eigenvalues -- 0.36186 0.38613 0.40215 0.40998 0.41501 Alpha virt. eigenvalues -- 0.43067 0.44494 0.45625 0.50679 0.51264 Alpha virt. eigenvalues -- 0.54148 0.54774 0.55342 0.55916 0.57156 Alpha virt. eigenvalues -- 0.57784 0.58350 0.58821 0.60108 0.60346 Alpha virt. eigenvalues -- 0.60817 0.62133 0.62405 0.64198 0.65326 Alpha virt. eigenvalues -- 0.65513 0.66291 0.67400 0.68655 0.70106 Alpha virt. eigenvalues -- 0.70143 0.71381 0.72208 0.73576 0.75054 Alpha virt. eigenvalues -- 0.75365 0.77341 0.78177 0.78834 0.79379 Alpha virt. eigenvalues -- 0.79703 0.83170 0.85052 0.85853 0.87054 Alpha virt. eigenvalues -- 0.88010 0.88995 0.90307 0.90477 0.92638 Alpha virt. eigenvalues -- 0.93880 0.96539 0.97240 1.00546 1.02979 Alpha virt. eigenvalues -- 1.04370 1.05612 1.10083 1.10367 1.13233 Alpha virt. eigenvalues -- 1.15085 1.15252 1.16884 1.19309 1.20259 Alpha virt. eigenvalues -- 1.20796 1.22201 1.23979 1.24511 1.26822 Alpha virt. eigenvalues -- 1.28847 1.31001 1.31018 1.34794 1.36576 Alpha virt. eigenvalues -- 1.37181 1.37353 1.39384 1.41035 1.41318 Alpha virt. eigenvalues -- 1.43077 1.44682 1.47125 1.50219 1.50491 Alpha virt. eigenvalues -- 1.52699 1.56664 1.63000 1.63816 1.65252 Alpha virt. eigenvalues -- 1.67293 1.68968 1.72633 1.73858 1.77614 Alpha virt. eigenvalues -- 1.82135 1.82695 1.83796 1.83897 1.92238 Alpha virt. eigenvalues -- 1.93870 1.95849 1.98666 2.01796 2.05341 Alpha virt. eigenvalues -- 2.05561 2.11065 2.15829 2.20599 2.21995 Alpha virt. eigenvalues -- 2.23163 2.24937 2.25073 2.28362 2.33745 Alpha virt. eigenvalues -- 2.36328 2.36871 2.38416 2.39086 2.41225 Alpha virt. eigenvalues -- 2.44569 2.47302 2.48942 2.54600 2.62195 Alpha virt. eigenvalues -- 2.66147 2.66292 2.68770 2.73382 2.74416 Alpha virt. eigenvalues -- 2.74760 2.76318 2.78936 2.79809 2.80118 Alpha virt. eigenvalues -- 2.84776 2.91665 2.93186 2.94934 2.97319 Alpha virt. eigenvalues -- 2.98403 3.00289 3.04082 3.09985 3.13867 Alpha virt. eigenvalues -- 3.14326 3.17379 3.20761 3.21631 3.21928 Alpha virt. eigenvalues -- 3.25742 3.28275 3.28393 3.30469 3.31236 Alpha virt. eigenvalues -- 3.32517 3.33385 3.37842 3.38765 3.40946 Alpha virt. eigenvalues -- 3.41756 3.44361 3.48781 3.50279 3.50630 Alpha virt. eigenvalues -- 3.52720 3.53548 3.53985 3.59378 3.61158 Alpha virt. eigenvalues -- 3.61673 3.63739 3.64131 3.65924 3.66811 Alpha virt. eigenvalues -- 3.68612 3.71333 3.77023 3.77754 3.79484 Alpha virt. eigenvalues -- 3.81970 3.82701 3.85075 3.88065 3.92294 Alpha virt. eigenvalues -- 3.94882 3.99056 4.06194 4.07837 4.09369 Alpha virt. eigenvalues -- 4.11808 4.21521 4.21708 4.24541 4.25607 Alpha virt. eigenvalues -- 4.36813 4.38688 4.49319 4.63831 4.67171 Alpha virt. eigenvalues -- 4.85343 4.91616 5.15439 5.31598 5.71185 Alpha virt. eigenvalues -- 6.08345 6.86138 6.96991 7.05121 7.30800 Alpha virt. eigenvalues -- 7.35448 23.73971 24.02747 24.04825 24.17845 Alpha virt. eigenvalues -- 24.21241 24.23378 24.26993 24.37954 50.14262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.450819 -0.396144 -0.039564 -0.707205 0.219867 -0.039055 2 C -0.396144 8.556952 -1.562104 0.860108 -1.156088 0.825650 3 C -0.039564 -1.562104 9.646859 -1.956490 0.747737 -1.020681 4 C -0.707205 0.860108 -1.956490 8.139766 -0.885082 0.615586 5 C 0.219867 -1.156088 0.747737 -0.885082 7.632947 -0.276700 6 C -0.039055 0.825650 -1.020681 0.615586 -0.276700 5.897046 7 C 0.158854 -1.348947 0.874482 -0.620909 -0.015161 -0.348527 8 H 0.018342 0.001269 0.005865 -0.020790 0.027396 0.031994 9 H 0.002136 0.003281 -0.011136 0.003736 -0.001784 0.349713 10 H -0.001666 -0.007785 -0.011856 -0.010076 0.301217 0.019610 11 C -0.157220 -0.686753 -0.468751 -0.276435 0.275969 0.005503 12 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 13 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 14 H -0.000715 -0.007451 0.021821 -0.138503 -0.003654 0.025732 15 O 0.034379 -0.086876 0.608652 -0.396720 -0.049010 -0.000817 16 H -0.071296 -0.027830 -0.041550 0.117749 -0.010970 -0.000205 17 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 18 H 0.436298 -0.137660 0.030174 0.001999 0.001702 0.021008 19 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 7 8 9 10 11 12 1 C 0.158854 0.018342 0.002136 -0.001666 -0.157220 0.001785 2 C -1.348947 0.001269 0.003281 -0.007785 -0.686753 0.025200 3 C 0.874482 0.005865 -0.011136 -0.011856 -0.468751 -0.031054 4 C -0.620909 -0.020790 0.003736 -0.010076 -0.276435 -0.001271 5 C -0.015161 0.027396 -0.001784 0.301217 0.275969 -0.011526 6 C -0.348527 0.031994 0.349713 0.019610 0.005503 -0.002735 7 C 7.512186 0.272895 -0.003490 0.027075 0.286171 0.000341 8 H 0.272895 0.547368 -0.004766 -0.000394 -0.002945 -0.000001 9 H -0.003490 -0.004766 0.546005 -0.004464 0.002787 0.000010 10 H 0.027075 -0.000394 -0.004464 0.544255 0.017477 0.000196 11 C 0.286171 -0.002945 0.002787 0.017477 6.442987 0.383698 12 H 0.000341 -0.000001 0.000010 0.000196 0.383698 0.518142 13 H 0.000341 -0.000001 0.000010 0.000196 0.383698 -0.035510 14 H 0.000730 0.000001 -0.000047 0.003405 0.468402 -0.022536 15 O -0.015629 -0.000284 0.000104 -0.000427 -0.125016 0.000316 16 H -0.002939 -0.000122 -0.000001 0.000034 0.033248 -0.000380 17 H -0.011377 0.000194 0.000012 -0.000002 0.000479 -0.000029 18 H 0.016414 0.003552 -0.000047 0.000001 0.000447 0.000000 19 H -0.011377 0.000194 0.000012 -0.000002 0.000479 0.000011 13 14 15 16 17 18 1 C 0.001785 -0.000715 0.034379 -0.071296 0.390405 0.436298 2 C 0.025200 -0.007451 -0.086876 -0.027830 0.008259 -0.137660 3 C -0.031054 0.021821 0.608652 -0.041550 -0.044695 0.030174 4 C -0.001271 -0.138503 -0.396720 0.117749 0.011039 0.001999 5 C -0.011526 -0.003654 -0.049010 -0.010970 -0.000748 0.001702 6 C -0.002735 0.025732 -0.000817 -0.000205 -0.000164 0.021008 7 C 0.000341 0.000730 -0.015629 -0.002939 -0.011377 0.016414 8 H -0.000001 0.000001 -0.000284 -0.000122 0.000194 0.003552 9 H 0.000010 -0.000047 0.000104 -0.000001 0.000012 -0.000047 10 H 0.000196 0.003405 -0.000427 0.000034 -0.000002 0.000001 11 C 0.383698 0.468402 -0.125016 0.033248 0.000479 0.000447 12 H -0.035510 -0.022536 0.000316 -0.000380 -0.000029 0.000000 13 H 0.518142 -0.022536 0.000316 -0.000380 0.000011 0.000000 14 H -0.022536 0.524686 0.001248 0.000094 0.000000 -0.000001 15 O 0.000316 0.001248 8.161306 0.281840 0.001184 -0.000251 16 H -0.000380 0.000094 0.281840 0.436673 0.001190 0.000592 17 H 0.000011 0.000000 0.001184 0.001190 0.532749 -0.017580 18 H 0.000000 -0.000001 -0.000251 0.000592 -0.017580 0.496419 19 H -0.000029 0.000000 0.001184 0.001190 -0.047313 -0.017580 19 1 C 0.390405 2 C 0.008259 3 C -0.044695 4 C 0.011039 5 C -0.000748 6 C -0.000164 7 C -0.011377 8 H 0.000194 9 H 0.000012 10 H -0.000002 11 C 0.000479 12 H 0.000011 13 H -0.000029 14 H 0.000000 15 O 0.001184 16 H 0.001190 17 H -0.047313 18 H -0.017580 19 H 0.532749 Mulliken charges: 1 1 C -0.692210 2 C 1.103459 3 C -0.671958 4 C 1.253731 5 C -0.783839 6 C -0.100059 7 C -0.771132 8 H 0.120232 9 H 0.117929 10 H 0.123205 11 C -0.584223 12 H 0.175344 13 H 0.175344 14 H 0.149324 15 O -0.415498 16 H 0.283061 17 H 0.176387 18 H 0.164515 19 H 0.176387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174922 2 C 1.103459 3 C -0.671958 4 C 1.253731 5 C -0.660633 6 C 0.017870 7 C -0.650900 11 C -0.084211 15 O -0.132437 Electronic spatial extent (au): = 1176.9758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4294 Y= 0.3407 Z= 0.0000 Tot= 1.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8260 YY= -51.8459 ZZ= -58.0062 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7333 YY= 0.7134 ZZ= -5.4468 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3229 YYY= 5.1025 ZZZ= 0.0000 XYY= 9.1827 XXY= 3.1038 XXZ= 0.0000 XZZ= 0.3812 YZZ= 9.1366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.8573 YYYY= -599.3157 ZZZZ= -78.8238 XXXY= 1.8295 XXXZ= 0.0000 YYYX= 25.0489 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -238.2472 XXZZ= -166.4057 YYZZ= -128.2603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5401 N-N= 4.331188945335D+02 E-N=-1.764551457076D+03 KE= 3.845547799208D+02 Symmetry A' KE= 3.697312002501D+02 Symmetry A" KE= 1.482357967071D+01 B after Tr= 0.003675 0.000000 -0.001332 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 C,4,B10,5,A9,6,D8,0 H,11,B11,4,A10,5,D9,0 H,11,B12,4,A11,5,D10,0 H,11,B13,4,A12,5,D11,0 O,3,B14,4,A13,5,D12,0 H,15,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.50508833 B2=1.39457948 B3=1.39494486 B4=1.38861559 B5=1.38877242 B6=1.39147581 B7=1.08405562 B8=1.08207787 B9=1.08407185 B10=1.50178091 B11=1.09175083 B12=1.09175083 B13=1.08922573 B14=1.36778108 B15=0.96126099 B16=1.09473288 B17=1.08862251 B18=1.09473288 A1=120.16819732 A2=122.08971131 A3=117.99176119 A4=121.2206919 A5=118.12516269 A6=118.9110164 A7=120.2576226 A8=119.96464592 A9=122.55008954 A10=110.83771801 A11=110.83771801 A12=110.69642793 A13=116.25045872 A14=109.86968535 A15=111.71022038 A16=110.62937187 A17=111.71022038 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=120.82314583 D10=-120.82314583 D11=0. D12=180. D13=180. D14=60.47554327 D15=180. D16=-60.47554327 1\1\GINC-COMPUTE-0-4\FOpt\RM062X\6-311+G(2d,p)\C8H10O1\ZDANOVSKAIA\26- May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 2,6- dimethylphenol\\0,1\C,0.0020915492,0.,0.0076066644\C,-0.0000076116,0., 1.51269353\C,1.2047028569,0.,2.2152066085\C,1.2495315048,0.,3.60943096 33\C,0.0449409322,0.,4.3002383211\C,-1.1703414785,0.,3.6280943565\C,-1 .1848247686,0.,2.2423600495\H,-2.1286902144,0.,1.7091672072\H,-2.09983 74654,0.,4.1821067536\H,0.0642143936,0.,5.384138828\C,2.5802141389,0., 4.3055844177\H,3.1666790145,-0.876221106,4.0223611735\H,3.1666790145,0 .876221106,4.0223611735\H,2.4489783199,0.,5.3868752428\O,2.4113485402, 0.,1.5711326431\H,2.273873346,0.,0.6197529763\H,0.503867701,-0.8850072 942,-0.3966492602\H,-1.0161915228,0.,-0.3773589911\H,0.503867701,0.885 0072942,-0.3966492602\\Version=EM64L-G09RevD.01\State=1-A'\HF=-386.050 7511\RMSD=9.194e-09\RMSF=2.563e-05\Dipole=-0.1662026,0.,-0.5537098\Qua drupole=-0.972883,-4.0495543,5.0224373,0.,0.0068928,0.\PG=CS [SG(C8H6O 1),X(H4)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 36 minutes 24.6 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:23:13 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-13362/124620/Gau-19688.chk" --------------------- 8. 2,6-dimethylphenol --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0023832646,0.,0.0075326407 C,0,0.0002841038,0.,1.5126195063 C,0,1.2049945723,0.,2.2151325848 C,0,1.2498232203,0.,3.6093569397 C,0,0.0452326476,0.,4.3001642974 C,0,-1.1700497631,0.,3.6280203328 C,0,-1.1845330532,0.,2.2422860258 H,0,-2.128398499,0.,1.7090931835 H,0,-2.09954575,0.,4.18203273 H,0,0.064506109,0.,5.3840648043 C,0,2.5805058543,0.,4.3055103941 H,0,3.1669707299,-0.876221106,4.0222871498 H,0,3.1669707299,0.876221106,4.0222871498 H,0,2.4492700353,0.,5.3868012192 O,0,2.4116402556,0.,1.5710586194 H,0,2.2741650614,0.,0.6196789527 H,0,0.5041594164,-0.8850072942,-0.3967232839 H,0,-1.0158998074,0.,-0.3774330148 H,0,0.5041594164,0.8850072942,-0.3967232839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5051 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3946 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3915 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.3678 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3886 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5018 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3888 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3858 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0918 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(15,16) 0.9613 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.7102 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.6294 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.7102 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.3468 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.8843 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.3468 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.1682 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.7066 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1252 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.0897 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 121.6598 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 116.2505 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.9918 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.4581 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5501 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2207 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.8147 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.9646 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.5448 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2576 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.1976 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.0279 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.911 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.0611 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 110.8377 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 110.8377 calculate D2E/DX2 analytically ! ! A27 A(4,11,14) 110.6964 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 106.755 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.7993 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7993 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.8697 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 60.4755 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -119.5245 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -60.4755 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 119.5245 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,16) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,16) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -59.1769 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 59.1769 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 180.0 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) 120.8231 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -120.8231 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,8) 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 0.002383 0.000000 0.007533 2 6 0 0.000284 0.000000 1.512620 3 6 0 1.204995 0.000000 2.215133 4 6 0 1.249823 0.000000 3.609357 5 6 0 0.045233 0.000000 4.300164 6 6 0 -1.170050 0.000000 3.628020 7 6 0 -1.184533 0.000000 2.242286 8 1 0 -2.128398 0.000000 1.709093 9 1 0 -2.099546 0.000000 4.182033 10 1 0 0.064506 0.000000 5.384065 11 6 0 2.580506 0.000000 4.305510 12 1 0 3.166971 -0.876221 4.022287 13 1 0 3.166971 0.876221 4.022287 14 1 0 2.449270 0.000000 5.386801 15 8 0 2.411640 0.000000 1.571059 16 1 0 2.274165 0.000000 0.619679 17 1 0 0.504159 -0.885007 -0.396723 18 1 0 -1.015900 0.000000 -0.377433 19 1 0 0.504159 0.885007 -0.396723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505088 0.000000 3 C 2.513916 1.394579 0.000000 4 C 3.811725 2.440831 1.394945 0.000000 5 C 4.292846 2.787907 2.385876 1.388616 0.000000 6 C 3.805592 2.417561 2.763528 2.419945 1.388772 7 C 2.530394 1.391476 2.389682 2.791948 2.397329 8 H 2.726819 2.137730 3.371585 3.876001 3.382059 9 H 4.673816 3.396329 3.845606 3.397974 2.148029 10 H 5.376891 3.871978 3.367914 2.134143 1.084072 11 C 5.011919 3.802339 2.502341 1.501781 2.535279 12 H 5.186582 4.134501 2.807654 2.147959 3.254263 13 H 5.186582 4.134501 2.807654 2.147959 3.254263 14 H 5.909635 4.583319 3.407008 2.144290 2.638214 15 O 2.872130 2.412064 1.367781 2.346163 3.612188 16 H 2.352810 2.442924 1.920572 3.160293 4.302803 17 H 1.094733 2.163959 2.845382 4.169884 4.801521 18 H 1.088623 2.145910 3.413762 4.585629 4.796449 19 H 1.094733 2.163959 2.845382 4.169884 4.801521 6 7 8 9 10 6 C 0.000000 7 C 1.385810 0.000000 8 H 2.144927 1.084056 0.000000 9 H 1.082078 2.144730 2.473108 0.000000 10 H 2.146583 3.380957 4.279515 2.475480 0.000000 11 C 3.811254 4.293299 5.377282 4.681680 2.737432 12 H 4.442179 4.782442 5.844618 5.341299 3.499641 13 H 4.442179 4.782442 5.844618 5.341299 3.499641 14 H 4.024026 4.805466 5.872017 4.705655 2.384765 15 O 4.130326 3.658279 4.542137 5.212292 4.477505 16 H 4.573044 3.820399 4.535349 5.640896 5.251854 17 H 4.448008 3.255655 3.485407 5.341116 5.864644 18 H 4.008418 2.625141 2.364581 4.686472 5.861922 19 H 4.448008 3.255655 3.485407 5.341116 5.864644 11 12 13 14 15 11 C 0.000000 12 H 1.091751 0.000000 13 H 1.091751 1.752442 0.000000 14 H 1.089226 1.773346 1.773346 0.000000 15 O 2.739661 2.710500 2.710500 3.815928 0.000000 16 H 3.698540 3.625273 3.625273 4.770337 0.961261 17 H 5.215885 5.159292 5.451618 6.165699 2.879911 18 H 5.904582 6.133654 6.133654 6.725608 3.942670 19 H 5.215885 5.451618 5.159292 6.165699 2.879911 16 17 18 19 16 H 0.000000 17 H 2.224687 0.000000 18 H 3.437842 1.759031 0.000000 19 H 2.224687 1.770015 1.759031 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513013 0.715074 0.000000 2 6 0 1.212140 -0.041907 0.000000 3 6 0 0.000000 0.647707 0.000000 4 6 0 -1.228520 -0.013057 0.000000 5 6 0 -1.221686 -1.401656 0.000000 6 6 0 -0.030511 -2.115653 0.000000 7 6 0 1.175439 -1.432899 0.000000 8 1 0 2.110238 -1.981833 0.000000 9 1 0 -0.043374 -3.197654 0.000000 10 1 0 -2.168949 -1.928823 0.000000 11 6 0 -2.498365 0.788716 0.000000 12 1 0 -2.547626 1.438123 0.876221 13 1 0 -2.547626 1.438123 -0.876221 14 1 0 -3.367853 0.132665 0.000000 15 8 0 -0.048291 2.014635 0.000000 16 1 0 0.843646 2.373065 0.000000 17 1 0 2.610939 1.351952 0.885007 18 1 0 3.356931 0.027396 0.000000 19 1 0 2.610939 1.351952 -0.885007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956158 1.7815257 1.0156846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1188945335 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+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= 303 RedAO= T EigKep= 2.26D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 Initial guess from the checkpoint file: "/scratch/webmo-13362/124620/Gau-19688.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") 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') 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) = -386.050751143 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 303 NBasis= 303 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 303 NOA= 33 NOB= 33 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.32136293D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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= 1.65D-14 1.85D-09 XBig12= 7.58D+01 4.75D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.65D-14 1.85D-09 XBig12= 1.06D+01 6.28D-01. 54 vectors produced by pass 2 Test12= 1.65D-14 1.85D-09 XBig12= 1.87D-01 8.73D-02. 54 vectors produced by pass 3 Test12= 1.65D-14 1.85D-09 XBig12= 1.56D-03 5.47D-03. 54 vectors produced by pass 4 Test12= 1.65D-14 1.85D-09 XBig12= 1.06D-05 4.66D-04. 54 vectors produced by pass 5 Test12= 1.65D-14 1.85D-09 XBig12= 3.81D-08 2.23D-05. 37 vectors produced by pass 6 Test12= 1.65D-14 1.85D-09 XBig12= 1.47D-10 1.22D-06. 19 vectors produced by pass 7 Test12= 1.65D-14 1.85D-09 XBig12= 9.11D-13 1.15D-07. 18 vectors produced by pass 8 Test12= 1.65D-14 1.85D-09 XBig12= 1.51D-13 5.27D-08. 16 vectors produced by pass 9 Test12= 1.65D-14 1.85D-09 XBig12= 1.37D-14 1.50D-08. 14 vectors produced by pass 10 Test12= 1.65D-14 1.85D-09 XBig12= 6.22D-16 3.58D-09. 7 vectors produced by pass 11 Test12= 1.65D-14 1.85D-09 XBig12= 3.19D-16 3.00D-09. 5 vectors produced by pass 12 Test12= 1.65D-14 1.85D-09 XBig12= 4.64D-16 2.93D-09. 5 vectors produced by pass 13 Test12= 1.65D-14 1.85D-09 XBig12= 1.19D-15 5.36D-09. 5 vectors produced by pass 14 Test12= 1.65D-14 1.85D-09 XBig12= 7.66D-15 1.05D-08. 5 vectors produced by pass 15 Test12= 1.65D-14 1.85D-09 XBig12= 2.31D-15 7.11D-09. 5 vectors produced by pass 16 Test12= 1.65D-14 1.85D-09 XBig12= 3.37D-15 8.08D-09. 5 vectors produced by pass 17 Test12= 1.65D-14 1.85D-09 XBig12= 2.15D-15 5.94D-09. 5 vectors produced by pass 18 Test12= 1.65D-14 1.85D-09 XBig12= 2.64D-15 7.37D-09. 5 vectors produced by pass 19 Test12= 1.65D-14 1.85D-09 XBig12= 2.60D-15 7.08D-09. 5 vectors produced by pass 20 Test12= 1.65D-14 1.85D-09 XBig12= 3.73D-15 6.75D-09. 4 vectors produced by pass 21 Test12= 1.65D-14 1.85D-09 XBig12= 9.31D-16 3.24D-09. 4 vectors produced by pass 22 Test12= 1.65D-14 1.85D-09 XBig12= 8.62D-16 3.39D-09. 4 vectors produced by pass 23 Test12= 1.65D-14 1.85D-09 XBig12= 2.25D-15 5.92D-09. 4 vectors produced by pass 24 Test12= 1.65D-14 1.85D-09 XBig12= 6.76D-16 2.74D-09. 4 vectors produced by pass 25 Test12= 1.65D-14 1.85D-09 XBig12= 9.75D-16 3.46D-09. 4 vectors produced by pass 26 Test12= 1.65D-14 1.85D-09 XBig12= 1.50D-15 5.24D-09. 4 vectors produced by pass 27 Test12= 1.65D-14 1.85D-09 XBig12= 8.31D-16 3.59D-09. 4 vectors produced by pass 28 Test12= 1.65D-14 1.85D-09 XBig12= 1.71D-15 3.86D-09. 4 vectors produced by pass 29 Test12= 1.65D-14 1.85D-09 XBig12= 7.45D-16 4.08D-09. 4 vectors produced by pass 30 Test12= 1.65D-14 1.85D-09 XBig12= 1.26D-15 4.16D-09. 2 vectors produced by pass 31 Test12= 1.65D-14 1.85D-09 XBig12= 7.22D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 522 with 54 vectors. Isotropic polarizability for W= 0.000000 95.54 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.65322 -10.59578 -10.54731 -10.54623 -10.54141 Alpha occ. eigenvalues -- -10.53645 -10.53405 -10.52990 -10.52510 -1.18644 Alpha occ. eigenvalues -- -0.96172 -0.88781 -0.85013 -0.79070 -0.77080 Alpha occ. eigenvalues -- -0.69215 -0.66500 -0.61641 -0.56627 -0.53600 Alpha occ. eigenvalues -- -0.51886 -0.49287 -0.48502 -0.47759 -0.47455 Alpha occ. eigenvalues -- -0.46205 -0.45217 -0.44064 -0.40659 -0.40317 Alpha occ. eigenvalues -- -0.39282 -0.29319 -0.27223 Alpha virt. eigenvalues -- 0.00605 0.02104 0.02452 0.02615 0.03621 Alpha virt. eigenvalues -- 0.04163 0.04400 0.04425 0.05932 0.06860 Alpha virt. eigenvalues -- 0.06988 0.07432 0.08646 0.09155 0.10409 Alpha virt. eigenvalues -- 0.11626 0.11738 0.12251 0.12784 0.14441 Alpha virt. eigenvalues -- 0.15025 0.15840 0.16372 0.16526 0.17775 Alpha virt. eigenvalues -- 0.18020 0.18519 0.19812 0.20106 0.21338 Alpha virt. eigenvalues -- 0.21455 0.21619 0.21742 0.23255 0.23602 Alpha virt. eigenvalues -- 0.23746 0.24527 0.25183 0.25524 0.26183 Alpha virt. eigenvalues -- 0.26398 0.26824 0.27953 0.29593 0.30890 Alpha virt. eigenvalues -- 0.31806 0.31821 0.33449 0.34044 0.34365 Alpha virt. eigenvalues -- 0.36186 0.38613 0.40215 0.40998 0.41501 Alpha virt. eigenvalues -- 0.43067 0.44494 0.45625 0.50679 0.51264 Alpha virt. eigenvalues -- 0.54148 0.54774 0.55342 0.55916 0.57156 Alpha virt. eigenvalues -- 0.57784 0.58350 0.58821 0.60108 0.60346 Alpha virt. eigenvalues -- 0.60817 0.62133 0.62405 0.64198 0.65326 Alpha virt. eigenvalues -- 0.65513 0.66291 0.67400 0.68655 0.70106 Alpha virt. eigenvalues -- 0.70143 0.71381 0.72208 0.73576 0.75054 Alpha virt. eigenvalues -- 0.75365 0.77341 0.78177 0.78834 0.79379 Alpha virt. eigenvalues -- 0.79703 0.83170 0.85052 0.85853 0.87054 Alpha virt. eigenvalues -- 0.88010 0.88995 0.90307 0.90477 0.92638 Alpha virt. eigenvalues -- 0.93880 0.96539 0.97240 1.00546 1.02979 Alpha virt. eigenvalues -- 1.04370 1.05612 1.10083 1.10367 1.13233 Alpha virt. eigenvalues -- 1.15085 1.15252 1.16884 1.19309 1.20259 Alpha virt. eigenvalues -- 1.20796 1.22201 1.23979 1.24511 1.26822 Alpha virt. eigenvalues -- 1.28847 1.31001 1.31018 1.34794 1.36576 Alpha virt. eigenvalues -- 1.37181 1.37353 1.39384 1.41035 1.41318 Alpha virt. eigenvalues -- 1.43077 1.44682 1.47125 1.50219 1.50491 Alpha virt. eigenvalues -- 1.52699 1.56664 1.63000 1.63816 1.65252 Alpha virt. eigenvalues -- 1.67293 1.68968 1.72633 1.73858 1.77614 Alpha virt. eigenvalues -- 1.82135 1.82695 1.83796 1.83897 1.92238 Alpha virt. eigenvalues -- 1.93870 1.95849 1.98666 2.01796 2.05341 Alpha virt. eigenvalues -- 2.05561 2.11065 2.15829 2.20599 2.21995 Alpha virt. eigenvalues -- 2.23163 2.24937 2.25073 2.28362 2.33745 Alpha virt. eigenvalues -- 2.36328 2.36871 2.38416 2.39086 2.41225 Alpha virt. eigenvalues -- 2.44569 2.47302 2.48942 2.54600 2.62195 Alpha virt. eigenvalues -- 2.66147 2.66292 2.68770 2.73382 2.74416 Alpha virt. eigenvalues -- 2.74760 2.76318 2.78936 2.79809 2.80118 Alpha virt. eigenvalues -- 2.84776 2.91665 2.93186 2.94934 2.97319 Alpha virt. eigenvalues -- 2.98403 3.00289 3.04082 3.09985 3.13867 Alpha virt. eigenvalues -- 3.14326 3.17379 3.20761 3.21631 3.21928 Alpha virt. eigenvalues -- 3.25742 3.28275 3.28393 3.30469 3.31236 Alpha virt. eigenvalues -- 3.32517 3.33385 3.37842 3.38765 3.40946 Alpha virt. eigenvalues -- 3.41756 3.44361 3.48781 3.50279 3.50630 Alpha virt. eigenvalues -- 3.52720 3.53548 3.53985 3.59378 3.61158 Alpha virt. eigenvalues -- 3.61673 3.63739 3.64131 3.65924 3.66811 Alpha virt. eigenvalues -- 3.68612 3.71333 3.77023 3.77754 3.79484 Alpha virt. eigenvalues -- 3.81970 3.82701 3.85075 3.88065 3.92294 Alpha virt. eigenvalues -- 3.94882 3.99056 4.06194 4.07837 4.09369 Alpha virt. eigenvalues -- 4.11808 4.21521 4.21708 4.24541 4.25607 Alpha virt. eigenvalues -- 4.36813 4.38688 4.49319 4.63831 4.67171 Alpha virt. eigenvalues -- 4.85343 4.91616 5.15439 5.31598 5.71185 Alpha virt. eigenvalues -- 6.08345 6.86138 6.96991 7.05121 7.30800 Alpha virt. eigenvalues -- 7.35448 23.73971 24.02747 24.04825 24.17845 Alpha virt. eigenvalues -- 24.21241 24.23378 24.26993 24.37954 50.14262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.450819 -0.396144 -0.039564 -0.707205 0.219867 -0.039055 2 C -0.396144 8.556952 -1.562103 0.860108 -1.156088 0.825650 3 C -0.039564 -1.562103 9.646858 -1.956490 0.747737 -1.020681 4 C -0.707205 0.860108 -1.956490 8.139765 -0.885082 0.615586 5 C 0.219867 -1.156088 0.747737 -0.885082 7.632948 -0.276700 6 C -0.039055 0.825650 -1.020681 0.615586 -0.276700 5.897046 7 C 0.158854 -1.348947 0.874483 -0.620909 -0.015161 -0.348527 8 H 0.018342 0.001269 0.005865 -0.020790 0.027396 0.031994 9 H 0.002136 0.003281 -0.011136 0.003736 -0.001784 0.349713 10 H -0.001666 -0.007785 -0.011856 -0.010076 0.301217 0.019610 11 C -0.157220 -0.686753 -0.468751 -0.276435 0.275969 0.005503 12 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 13 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 14 H -0.000715 -0.007451 0.021821 -0.138503 -0.003654 0.025732 15 O 0.034379 -0.086876 0.608652 -0.396720 -0.049010 -0.000817 16 H -0.071296 -0.027830 -0.041550 0.117749 -0.010970 -0.000205 17 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 18 H 0.436298 -0.137660 0.030174 0.001999 0.001702 0.021008 19 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 7 8 9 10 11 12 1 C 0.158854 0.018342 0.002136 -0.001666 -0.157220 0.001785 2 C -1.348947 0.001269 0.003281 -0.007785 -0.686753 0.025200 3 C 0.874483 0.005865 -0.011136 -0.011856 -0.468751 -0.031054 4 C -0.620909 -0.020790 0.003736 -0.010076 -0.276435 -0.001271 5 C -0.015161 0.027396 -0.001784 0.301217 0.275969 -0.011526 6 C -0.348527 0.031994 0.349713 0.019610 0.005503 -0.002735 7 C 7.512186 0.272895 -0.003490 0.027075 0.286171 0.000341 8 H 0.272895 0.547368 -0.004766 -0.000394 -0.002945 -0.000001 9 H -0.003490 -0.004766 0.546005 -0.004464 0.002787 0.000010 10 H 0.027075 -0.000394 -0.004464 0.544255 0.017477 0.000196 11 C 0.286171 -0.002945 0.002787 0.017477 6.442986 0.383698 12 H 0.000341 -0.000001 0.000010 0.000196 0.383698 0.518142 13 H 0.000341 -0.000001 0.000010 0.000196 0.383698 -0.035510 14 H 0.000730 0.000001 -0.000047 0.003405 0.468402 -0.022536 15 O -0.015629 -0.000284 0.000104 -0.000427 -0.125016 0.000316 16 H -0.002939 -0.000122 -0.000001 0.000034 0.033248 -0.000380 17 H -0.011377 0.000194 0.000012 -0.000002 0.000479 -0.000029 18 H 0.016414 0.003552 -0.000047 0.000001 0.000447 0.000000 19 H -0.011377 0.000194 0.000012 -0.000002 0.000479 0.000011 13 14 15 16 17 18 1 C 0.001785 -0.000715 0.034379 -0.071296 0.390405 0.436298 2 C 0.025200 -0.007451 -0.086876 -0.027830 0.008259 -0.137660 3 C -0.031054 0.021821 0.608652 -0.041550 -0.044695 0.030174 4 C -0.001271 -0.138503 -0.396720 0.117749 0.011039 0.001999 5 C -0.011526 -0.003654 -0.049010 -0.010970 -0.000748 0.001702 6 C -0.002735 0.025732 -0.000817 -0.000205 -0.000164 0.021008 7 C 0.000341 0.000730 -0.015629 -0.002939 -0.011377 0.016414 8 H -0.000001 0.000001 -0.000284 -0.000122 0.000194 0.003552 9 H 0.000010 -0.000047 0.000104 -0.000001 0.000012 -0.000047 10 H 0.000196 0.003405 -0.000427 0.000034 -0.000002 0.000001 11 C 0.383698 0.468402 -0.125016 0.033248 0.000479 0.000447 12 H -0.035510 -0.022536 0.000316 -0.000380 -0.000029 0.000000 13 H 0.518142 -0.022536 0.000316 -0.000380 0.000011 0.000000 14 H -0.022536 0.524686 0.001248 0.000094 0.000000 -0.000001 15 O 0.000316 0.001248 8.161306 0.281840 0.001184 -0.000251 16 H -0.000380 0.000094 0.281840 0.436673 0.001190 0.000592 17 H 0.000011 0.000000 0.001184 0.001190 0.532749 -0.017580 18 H 0.000000 -0.000001 -0.000251 0.000592 -0.017580 0.496419 19 H -0.000029 0.000000 0.001184 0.001190 -0.047313 -0.017580 19 1 C 0.390405 2 C 0.008259 3 C -0.044695 4 C 0.011039 5 C -0.000748 6 C -0.000164 7 C -0.011377 8 H 0.000194 9 H 0.000012 10 H -0.000002 11 C 0.000479 12 H 0.000011 13 H -0.000029 14 H 0.000000 15 O 0.001184 16 H 0.001190 17 H -0.047313 18 H -0.017580 19 H 0.532749 Mulliken charges: 1 1 C -0.692210 2 C 1.103459 3 C -0.671958 4 C 1.253731 5 C -0.783839 6 C -0.100059 7 C -0.771132 8 H 0.120232 9 H 0.117929 10 H 0.123205 11 C -0.584223 12 H 0.175344 13 H 0.175344 14 H 0.149324 15 O -0.415498 16 H 0.283061 17 H 0.176387 18 H 0.164515 19 H 0.176387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174922 2 C 1.103459 3 C -0.671958 4 C 1.253731 5 C -0.660634 6 C 0.017871 7 C -0.650900 11 C -0.084211 15 O -0.132437 APT charges: 1 1 C 0.045729 2 C -0.031694 3 C 0.416657 4 C -0.002741 5 C -0.021480 6 C -0.125742 7 C -0.031555 8 H 0.038687 9 H 0.038462 10 H 0.040146 11 C 0.048933 12 H -0.002381 13 H -0.002381 14 H -0.000975 15 O -0.691757 16 H 0.293043 17 H -0.014792 18 H 0.018633 19 H -0.014792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034778 2 C -0.031694 3 C 0.416657 4 C -0.002741 5 C 0.018666 6 C -0.087280 7 C 0.007133 11 C 0.043196 15 O -0.398714 Electronic spatial extent (au): = 1176.9758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4294 Y= 0.3407 Z= 0.0000 Tot= 1.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8260 YY= -51.8459 ZZ= -58.0062 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7333 YY= 0.7134 ZZ= -5.4468 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3229 YYY= 5.1025 ZZZ= 0.0000 XYY= 9.1827 XXY= 3.1038 XXZ= 0.0000 XZZ= 0.3812 YZZ= 9.1366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.8573 YYYY= -599.3157 ZZZZ= -78.8238 XXXY= 1.8295 XXXZ= 0.0000 YYYX= 25.0489 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -238.2472 XXZZ= -166.4057 YYZZ= -128.2603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5401 N-N= 4.331188945335D+02 E-N=-1.764551456447D+03 KE= 3.845547795856D+02 Symmetry A' KE= 3.697311999875D+02 Symmetry A" KE= 1.482357959810D+01 Exact polarizability: 116.288 0.467 109.238 0.000 0.000 61.092 Approx polarizability: 138.363 0.200 141.724 0.000 0.000 82.902 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 --- -11.3013 0.0004 0.0005 0.0007 13.3718 17.5599 Low frequencies --- 133.2712 165.9989 184.2543 Diagonal vibrational polarizability: 0.9643799 8.2886912 36.9982049 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 -- 133.2634 165.9116 184.0138 Red. masses -- 2.5512 1.1488 1.0737 Frc consts -- 0.0267 0.0186 0.0214 IR Inten -- 0.4444 1.4955 0.1583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 5 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.03 6 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.03 7 6 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.04 8 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.07 9 1 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.05 10 1 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.05 11 6 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.03 12 1 0.11 -0.08 0.26 0.04 0.03 0.01 -0.22 -0.44 0.34 13 1 -0.11 0.08 0.26 -0.04 -0.03 0.01 0.22 0.44 0.34 14 1 0.00 0.00 0.25 0.00 0.00 0.09 0.00 0.00 -0.50 15 8 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 -0.01 16 1 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 -0.01 17 1 -0.26 0.18 0.09 0.18 -0.45 0.37 0.05 -0.03 -0.01 18 1 0.00 0.00 0.57 0.00 0.00 -0.47 0.00 0.00 -0.10 19 1 0.26 -0.18 0.09 -0.18 0.45 0.37 -0.05 0.03 -0.01 4 5 6 A" A" A' Frequencies -- 229.2697 282.7028 287.4601 Red. masses -- 2.2595 4.0425 2.6416 Frc consts -- 0.0700 0.1904 0.1286 IR Inten -- 10.5981 0.0263 1.3512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.03 -0.13 0.17 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 -0.05 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 -0.09 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.25 0.00 -0.06 0.00 5 6 0.00 0.00 0.20 0.00 0.00 0.06 -0.02 -0.06 0.00 6 6 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 -0.04 0.00 7 6 0.00 0.00 -0.19 0.00 0.00 -0.04 0.02 -0.05 0.00 8 1 0.00 0.00 -0.33 0.00 0.00 -0.23 0.02 -0.06 0.00 9 1 0.00 0.00 0.04 0.00 0.00 -0.51 0.01 -0.04 0.00 10 1 0.00 0.00 0.34 0.00 0.00 -0.06 -0.02 -0.07 0.00 11 6 0.00 0.00 -0.11 0.00 0.00 -0.07 0.16 0.20 0.00 12 1 -0.21 -0.09 -0.06 -0.27 0.02 -0.10 0.34 0.21 0.00 13 1 0.21 0.09 -0.06 0.27 -0.02 -0.10 0.34 0.21 0.00 14 1 0.00 0.00 -0.39 0.00 0.00 -0.33 0.00 0.42 0.00 15 8 0.00 0.00 0.06 0.00 0.00 -0.22 -0.03 -0.10 0.00 16 1 0.00 0.00 -0.50 0.00 0.00 0.16 -0.05 -0.07 0.00 17 1 -0.18 -0.01 0.12 0.20 0.04 -0.08 -0.27 0.19 0.00 18 1 0.00 0.00 0.25 0.00 0.00 -0.19 0.02 0.36 0.00 19 1 0.18 0.01 0.12 -0.20 -0.04 -0.08 -0.27 0.19 0.00 7 8 9 A" A' A' Frequencies -- 295.6325 332.1948 490.1335 Red. masses -- 1.1511 3.4611 3.3451 Frc consts -- 0.0593 0.2250 0.4735 IR Inten -- 86.3457 2.6943 3.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.16 -0.16 0.00 0.10 0.14 0.00 2 6 0.00 0.00 0.05 0.02 0.06 0.00 0.14 -0.03 0.00 3 6 0.00 0.00 0.03 -0.02 0.01 0.00 0.15 0.00 0.00 4 6 0.00 0.00 0.01 0.02 -0.05 0.00 0.14 0.03 0.00 5 6 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.11 0.08 0.00 6 6 0.00 0.00 -0.03 0.04 0.01 0.00 -0.19 0.00 0.00 7 6 0.00 0.00 0.05 0.00 0.06 0.00 -0.11 -0.08 0.00 8 1 0.00 0.00 0.08 0.01 0.08 0.00 -0.20 -0.23 0.00 9 1 0.00 0.00 -0.07 0.10 0.01 0.00 -0.25 0.00 0.00 10 1 0.00 0.00 -0.12 0.01 -0.06 0.00 -0.20 0.24 0.00 11 6 0.00 0.00 0.01 0.12 0.11 0.00 0.09 -0.14 0.00 12 1 0.02 0.03 -0.01 0.24 0.12 0.00 -0.05 -0.16 0.00 13 1 -0.02 -0.03 -0.01 0.24 0.12 0.00 -0.05 -0.16 0.00 14 1 0.00 0.00 0.05 0.01 0.25 0.00 0.23 -0.33 0.00 15 8 0.00 0.00 0.04 -0.31 0.01 0.00 -0.12 -0.01 0.00 16 1 0.00 0.00 -0.96 -0.39 0.21 0.00 -0.22 0.23 0.00 17 1 0.07 -0.02 -0.02 0.31 -0.18 0.00 -0.05 0.17 0.00 18 1 0.00 0.00 -0.15 0.00 -0.37 0.00 0.25 0.32 0.00 19 1 -0.07 0.02 -0.02 0.31 -0.18 0.00 -0.05 0.17 0.00 10 11 12 A' A" A' Frequencies -- 504.1194 504.6527 562.4845 Red. masses -- 5.7473 3.1654 4.8381 Frc consts -- 0.8606 0.4750 0.9019 IR Inten -- 1.1113 0.0312 3.9861 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.10 0.00 0.00 0.00 0.01 -0.12 -0.09 0.00 2 6 0.18 0.02 0.00 0.00 0.00 0.29 0.02 -0.20 0.00 3 6 0.00 -0.21 0.00 0.00 0.00 -0.03 0.06 -0.01 0.00 4 6 -0.19 0.02 0.00 0.00 0.00 -0.28 0.01 0.20 0.00 5 6 -0.11 0.05 0.00 0.00 0.00 0.13 0.19 0.22 0.00 6 6 0.00 0.20 0.00 0.00 0.00 -0.01 0.09 0.00 0.00 7 6 0.11 0.05 0.00 0.00 0.00 -0.11 0.19 -0.22 0.00 8 1 0.02 -0.11 0.00 0.00 0.00 -0.39 0.20 -0.21 0.00 9 1 0.01 0.20 0.00 0.00 0.00 -0.03 -0.22 0.00 0.00 10 1 -0.02 -0.12 0.00 0.00 0.00 0.45 0.20 0.20 0.00 11 6 -0.25 0.11 0.00 0.00 0.00 0.00 -0.13 0.09 0.00 12 1 -0.27 0.10 0.00 0.24 -0.14 0.12 -0.26 0.07 0.01 13 1 -0.27 0.10 0.00 -0.24 0.14 0.12 -0.26 0.07 -0.01 14 1 -0.24 0.09 0.00 0.00 0.00 0.15 0.00 -0.08 0.00 15 8 0.00 -0.28 0.00 0.00 0.00 0.01 -0.17 -0.01 0.00 16 1 0.00 -0.26 0.00 0.00 0.00 -0.02 -0.27 0.26 0.00 17 1 0.28 0.10 0.00 0.26 0.15 -0.13 -0.26 -0.06 -0.01 18 1 0.23 0.07 0.00 0.00 0.00 -0.14 0.02 0.09 0.00 19 1 0.28 0.10 0.00 -0.26 -0.15 -0.13 -0.26 -0.06 0.01 13 14 15 A" A' A" Frequencies -- 567.8778 692.2293 754.1038 Red. masses -- 3.5020 4.9533 4.1290 Frc consts -- 0.6654 1.3984 1.3834 IR Inten -- 0.0103 1.6678 8.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.21 -0.13 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.01 -0.08 0.04 0.00 0.00 0.00 -0.20 3 6 0.00 0.00 0.27 0.00 -0.09 0.00 0.00 0.00 0.37 4 6 0.00 0.00 -0.04 0.08 0.04 0.00 0.00 0.00 -0.21 5 6 0.00 0.00 -0.18 -0.01 0.17 0.00 0.00 0.00 0.12 6 6 0.00 0.00 0.26 0.00 0.30 0.00 0.00 0.00 -0.17 7 6 0.00 0.00 -0.20 0.02 0.16 0.00 0.00 0.00 0.12 8 1 0.00 0.00 -0.51 0.00 0.15 0.00 0.00 0.00 0.42 9 1 0.00 0.00 0.49 0.00 0.31 0.00 0.00 0.00 0.04 10 1 0.00 0.00 -0.46 0.00 0.15 0.00 0.00 0.00 0.43 11 6 0.00 0.00 0.01 0.20 -0.13 0.00 0.00 0.00 -0.04 12 1 0.09 -0.04 0.05 0.11 -0.15 0.00 0.24 -0.15 0.09 13 1 -0.09 0.04 0.05 0.11 -0.15 0.00 -0.24 0.15 0.09 14 1 0.00 0.00 0.09 0.31 -0.27 0.00 0.00 0.00 0.11 15 8 0.00 0.00 -0.08 0.00 -0.23 0.00 0.00 0.00 -0.05 16 1 0.00 0.00 -0.11 -0.02 -0.19 0.00 0.00 0.00 -0.07 17 1 -0.05 -0.03 0.04 -0.12 -0.15 0.01 -0.23 -0.14 0.09 18 1 0.00 0.00 0.06 -0.32 -0.26 0.00 0.00 0.00 0.09 19 1 0.05 0.03 0.04 -0.12 -0.15 -0.01 0.23 0.14 0.09 16 17 18 A" A' A" Frequencies -- 783.9803 847.6068 919.0344 Red. masses -- 1.2297 4.7938 1.3142 Frc consts -- 0.4453 2.0292 0.6540 IR Inten -- 45.4930 10.8806 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 0.09 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.04 -0.08 0.11 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.04 0.08 0.11 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.08 0.23 0.11 0.00 0.00 0.00 0.12 6 6 0.00 0.00 0.07 0.00 -0.30 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.08 -0.23 0.10 0.00 0.00 0.00 -0.11 8 1 0.00 0.00 -0.47 -0.09 0.34 0.00 0.00 0.00 0.67 9 1 0.00 0.00 -0.71 -0.02 -0.30 0.00 0.00 0.00 -0.02 10 1 0.00 0.00 -0.45 0.09 0.36 0.00 0.00 0.00 -0.67 11 6 0.00 0.00 -0.01 -0.03 0.08 0.00 0.00 0.00 -0.02 12 1 0.09 -0.06 0.03 -0.21 0.04 0.02 0.10 -0.08 0.04 13 1 -0.09 0.06 0.03 -0.21 0.04 -0.02 -0.10 0.08 0.04 14 1 0.00 0.00 0.06 0.12 -0.13 0.00 0.00 0.00 0.07 15 8 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 -0.03 -0.19 0.00 0.00 0.00 0.01 17 1 -0.09 -0.05 0.03 0.24 0.04 0.01 0.10 0.07 -0.04 18 1 0.00 0.00 0.06 -0.15 -0.14 0.00 0.00 0.00 -0.07 19 1 0.09 0.05 0.03 0.24 0.04 -0.01 -0.10 -0.07 -0.04 19 20 21 A' A" A' Frequencies -- 931.0694 985.2027 1011.9468 Red. masses -- 2.4125 1.3195 1.5727 Frc consts -- 1.2322 0.7546 0.9489 IR Inten -- 10.6473 0.4120 3.4413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.00 0.00 0.00 -0.01 0.07 -0.09 0.00 2 6 0.10 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 3 6 0.15 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 4 6 0.09 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 5 6 -0.06 -0.12 0.00 0.00 0.00 0.08 0.11 0.06 0.00 6 6 0.03 -0.01 0.00 0.00 0.00 -0.12 0.00 0.03 0.00 7 6 -0.08 0.14 0.00 0.00 0.00 0.08 -0.09 0.05 0.00 8 1 -0.07 0.15 0.00 0.00 0.00 -0.47 -0.10 0.05 0.00 9 1 0.41 -0.01 0.00 0.00 0.00 0.71 -0.04 0.03 0.00 10 1 -0.06 -0.12 0.00 0.00 0.00 -0.48 0.13 0.03 0.00 11 6 -0.09 0.11 0.00 0.00 0.00 -0.01 -0.04 -0.08 0.00 12 1 -0.32 0.06 0.02 0.05 -0.04 0.02 0.31 0.01 -0.05 13 1 -0.32 0.06 -0.02 -0.05 0.04 0.02 0.31 0.01 0.05 14 1 0.07 -0.11 0.00 0.00 0.00 0.04 -0.33 0.31 0.00 15 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.12 0.27 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 17 1 -0.38 -0.05 -0.02 -0.05 -0.04 0.02 -0.31 0.04 -0.04 18 1 0.15 0.16 0.00 0.00 0.00 0.04 0.43 0.36 0.00 19 1 -0.38 -0.05 0.02 0.05 0.04 0.02 -0.31 0.04 0.04 22 23 24 A' A" A" Frequencies -- 1046.4733 1057.0944 1066.0680 Red. masses -- 1.6242 1.5316 1.5212 Frc consts -- 1.0480 1.0084 1.0186 IR Inten -- 16.5418 1.2937 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.00 0.00 0.00 0.15 0.00 0.00 -0.02 2 6 -0.05 -0.04 0.00 0.00 0.00 -0.14 0.00 0.00 0.02 3 6 -0.14 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.03 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.14 5 6 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.05 6 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.02 0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 8 1 0.08 0.12 0.00 0.00 0.00 -0.21 0.00 0.00 0.05 9 1 -0.05 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 10 1 0.05 -0.11 0.00 0.00 0.00 -0.02 0.00 0.00 -0.22 11 6 0.11 0.07 0.00 0.00 0.00 0.02 0.00 0.00 0.15 12 1 -0.26 -0.05 0.06 -0.07 0.05 -0.02 -0.46 0.39 -0.17 13 1 -0.26 -0.05 -0.06 0.07 -0.05 -0.02 0.46 -0.39 -0.17 14 1 0.46 -0.39 0.00 0.00 0.00 -0.05 0.00 0.00 -0.33 15 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.11 -0.29 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.17 0.05 -0.04 0.48 0.37 -0.18 -0.07 -0.06 0.03 18 1 0.38 0.30 0.00 0.00 0.00 -0.31 0.00 0.00 0.05 19 1 -0.17 0.05 0.04 -0.48 -0.37 -0.18 0.07 0.06 0.03 25 26 27 A' A' A' Frequencies -- 1125.9556 1189.0280 1238.9386 Red. masses -- 1.6623 1.1805 1.6728 Frc consts -- 1.2416 0.9833 1.5128 IR Inten -- 22.3924 2.4520 115.0789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.02 0.01 0.00 -0.05 -0.01 0.00 2 6 0.02 -0.03 0.00 -0.03 -0.02 0.00 0.12 0.01 0.00 3 6 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.06 -0.05 0.00 4 6 0.00 -0.03 0.00 -0.03 0.02 0.00 0.12 -0.04 0.00 5 6 0.14 -0.04 0.00 -0.03 0.04 0.00 0.05 -0.03 0.00 6 6 -0.01 0.11 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 7 6 -0.14 -0.02 0.00 -0.04 -0.04 0.00 0.04 0.05 0.00 8 1 -0.42 -0.48 0.00 -0.22 -0.35 0.00 -0.09 -0.16 0.00 9 1 -0.01 0.12 0.00 0.80 -0.01 0.00 -0.13 0.00 0.00 10 1 0.41 -0.51 0.00 -0.20 0.34 0.00 -0.16 0.36 0.00 11 6 0.01 0.04 0.00 0.02 -0.01 0.00 -0.05 0.02 0.00 12 1 -0.10 0.00 0.02 0.02 -0.01 0.00 -0.06 0.04 -0.02 13 1 -0.10 0.00 -0.02 0.02 -0.01 0.00 -0.06 0.04 0.02 14 1 0.11 -0.10 0.00 0.03 -0.03 0.00 -0.12 0.10 0.00 15 8 0.00 0.03 0.00 -0.01 0.01 0.00 -0.06 0.07 0.00 16 1 0.01 -0.01 0.00 0.04 -0.11 0.00 0.29 -0.77 0.00 17 1 0.10 -0.01 0.02 0.02 0.01 0.00 -0.04 -0.06 0.03 18 1 -0.13 -0.10 0.00 0.04 0.03 0.00 -0.09 -0.06 0.00 19 1 0.10 -0.01 -0.02 0.02 0.01 0.00 -0.04 -0.06 -0.03 28 29 30 A' A' A' Frequencies -- 1263.1416 1305.6400 1324.7466 Red. masses -- 4.9813 1.8513 2.5723 Frc consts -- 4.6827 1.8594 2.6597 IR Inten -- 28.0148 27.1984 14.5754 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 -0.01 -0.06 0.00 -0.04 -0.02 0.00 2 6 -0.26 -0.03 0.00 0.04 0.20 0.00 0.13 0.03 0.00 3 6 -0.01 0.32 0.00 -0.02 0.07 0.00 -0.03 0.17 0.00 4 6 0.30 -0.07 0.00 -0.07 -0.08 0.00 -0.03 0.23 0.00 5 6 -0.03 -0.12 0.00 0.01 0.01 0.00 -0.07 -0.04 0.00 6 6 -0.01 0.14 0.00 0.05 -0.04 0.00 -0.06 -0.09 0.00 7 6 0.05 -0.11 0.00 0.06 -0.02 0.00 0.07 0.02 0.00 8 1 -0.03 -0.24 0.00 -0.30 -0.65 0.00 -0.08 -0.27 0.00 9 1 -0.06 0.15 0.00 -0.40 -0.05 0.00 0.25 -0.11 0.00 10 1 -0.06 -0.05 0.00 -0.13 0.24 0.00 0.25 -0.63 0.00 11 6 -0.08 0.02 0.00 0.03 0.02 0.00 0.02 -0.08 0.00 12 1 -0.18 0.12 -0.07 -0.07 -0.05 0.04 0.21 0.04 -0.07 13 1 -0.18 0.12 0.07 -0.07 -0.05 -0.04 0.21 0.04 0.07 14 1 -0.29 0.29 0.00 0.09 -0.06 0.00 -0.03 0.01 0.00 15 8 -0.01 -0.16 0.00 0.03 -0.05 0.00 -0.03 -0.08 0.00 16 1 0.01 -0.22 0.00 -0.08 0.20 0.00 0.08 -0.34 0.00 17 1 0.14 0.11 -0.08 -0.22 0.03 -0.04 -0.06 -0.05 0.02 18 1 0.29 0.27 0.00 0.01 -0.03 0.00 -0.08 -0.06 0.00 19 1 0.14 0.11 0.08 -0.22 0.03 0.04 -0.06 -0.05 -0.02 31 32 33 A' A' A' Frequencies -- 1363.2776 1411.1612 1419.7541 Red. masses -- 2.4251 1.3001 1.3116 Frc consts -- 2.6556 1.5254 1.5577 IR Inten -- 30.0600 2.7805 1.1712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 0.13 0.07 0.00 0.03 0.02 0.00 2 6 -0.03 0.13 0.00 -0.04 0.01 0.00 -0.02 -0.01 0.00 3 6 0.18 0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.00 4 6 -0.04 -0.08 0.00 0.01 -0.01 0.00 0.04 -0.01 0.00 5 6 -0.10 0.13 0.00 -0.02 0.02 0.00 0.00 -0.02 0.00 6 6 0.12 -0.02 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 7 6 -0.08 -0.13 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 8 1 0.13 0.23 0.00 0.05 0.07 0.00 0.00 -0.01 0.00 9 1 -0.07 -0.02 0.00 0.04 0.01 0.00 -0.01 0.01 0.00 10 1 0.19 -0.38 0.00 0.04 -0.08 0.00 -0.03 0.03 0.00 11 6 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.13 0.08 0.00 12 1 0.02 -0.05 0.05 -0.12 0.06 -0.06 0.48 -0.23 0.25 13 1 0.02 -0.05 -0.05 -0.12 0.06 0.06 0.48 -0.23 -0.25 14 1 0.06 -0.07 0.00 -0.08 0.11 0.00 0.26 -0.41 0.00 15 8 -0.06 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 1 0.25 -0.69 0.00 0.03 -0.09 0.00 0.00 -0.02 0.00 17 1 0.05 0.05 -0.07 -0.48 -0.18 0.23 -0.11 -0.04 0.06 18 1 0.13 0.16 0.00 -0.29 -0.41 0.00 -0.07 -0.10 0.00 19 1 0.05 0.05 0.07 -0.48 -0.18 -0.23 -0.11 -0.04 -0.06 34 35 36 A' A" A' Frequencies -- 1479.2567 1489.9145 1496.1451 Red. masses -- 1.4608 1.0422 1.1230 Frc consts -- 1.8834 1.3630 1.4810 IR Inten -- 19.5744 9.3107 5.0828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 2 6 0.08 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 3 6 0.00 0.12 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.07 -0.05 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.07 0.00 0.00 7 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 8 1 0.07 0.16 0.00 0.00 0.00 0.00 -0.08 -0.06 0.00 9 1 0.04 0.03 0.00 0.00 0.00 0.00 -0.20 0.01 0.00 10 1 -0.03 0.12 0.00 0.00 0.00 -0.01 -0.08 0.09 0.00 11 6 0.05 0.04 0.00 0.00 0.00 0.05 -0.02 -0.02 0.00 12 1 -0.14 -0.38 0.28 0.47 0.15 -0.05 0.10 0.30 -0.22 13 1 -0.14 -0.38 -0.28 -0.47 -0.15 -0.05 0.10 0.30 0.22 14 1 -0.12 0.24 0.00 0.00 0.00 -0.71 0.16 -0.24 0.00 15 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 17 1 0.08 -0.32 0.23 -0.03 0.01 0.00 0.09 -0.38 0.28 18 1 0.07 0.15 0.00 0.00 0.00 -0.05 0.17 0.26 0.00 19 1 0.08 -0.32 -0.23 0.03 -0.01 0.00 0.09 -0.38 -0.28 37 38 39 A" A' A' Frequencies -- 1496.1771 1532.1327 1542.2100 Red. masses -- 1.0409 2.0189 2.4406 Frc consts -- 1.3729 2.7923 3.4201 IR Inten -- 7.0389 79.7885 10.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.02 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 -0.02 0.13 -0.01 0.00 0.01 -0.16 0.00 3 6 0.00 0.00 0.00 -0.03 0.15 0.00 0.08 0.08 0.00 4 6 0.00 0.00 0.00 -0.09 -0.11 0.00 -0.09 0.11 0.00 5 6 0.00 0.00 0.00 0.08 -0.02 0.00 -0.03 -0.12 0.00 6 6 0.00 0.00 0.00 -0.06 0.07 0.00 0.20 0.02 0.00 7 6 0.00 0.00 0.00 -0.05 -0.10 0.00 -0.08 0.08 0.00 8 1 0.00 0.00 0.01 0.23 0.36 0.00 -0.16 -0.02 0.00 9 1 0.00 0.00 0.00 0.20 0.08 0.00 -0.54 0.04 0.00 10 1 0.00 0.00 0.00 -0.05 0.23 0.00 -0.27 0.26 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 12 1 0.03 0.01 0.00 0.06 0.31 -0.22 0.02 -0.08 0.05 13 1 -0.03 -0.01 0.00 0.06 0.31 0.22 0.02 -0.08 -0.05 14 1 0.00 0.00 -0.04 0.24 -0.32 0.00 -0.02 0.04 0.00 15 8 0.00 0.00 0.00 0.01 -0.04 0.00 -0.03 -0.01 0.00 16 1 0.00 0.00 -0.03 0.00 -0.03 0.00 0.06 -0.23 0.00 17 1 0.46 -0.18 0.05 -0.06 0.18 -0.13 -0.03 0.28 -0.18 18 1 0.00 0.00 0.70 -0.17 -0.20 0.00 -0.20 -0.25 0.00 19 1 -0.46 0.18 0.05 -0.06 0.18 0.13 -0.03 0.28 0.18 40 41 42 A' A' A' Frequencies -- 1674.7313 1695.3715 3024.6831 Red. masses -- 6.1377 7.0005 1.0405 Frc consts -- 10.1425 11.8552 5.6085 IR Inten -- 16.2173 0.3141 21.2102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.05 0.30 0.00 -0.25 -0.04 0.00 0.00 0.00 0.00 3 6 0.07 -0.16 0.00 0.41 0.04 0.00 0.00 0.00 0.00 4 6 -0.03 0.31 0.00 -0.27 -0.07 0.00 0.00 0.00 0.00 5 6 0.14 -0.34 0.00 0.18 -0.07 0.00 0.00 0.00 0.00 6 6 -0.05 0.16 0.00 -0.32 -0.03 0.00 0.00 0.00 0.00 7 6 -0.08 -0.28 0.00 0.22 0.18 0.00 0.00 0.00 0.00 8 1 0.25 0.27 0.00 -0.06 -0.32 0.00 0.00 0.00 0.00 9 1 0.04 0.18 0.00 0.29 -0.04 0.00 0.00 0.00 0.00 10 1 -0.27 0.38 0.00 0.03 0.22 0.00 0.00 0.00 0.00 11 6 0.02 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.12 0.07 -0.03 0.03 -0.02 0.00 0.00 0.00 13 1 0.03 -0.12 -0.07 -0.03 0.03 0.02 0.00 0.00 0.00 14 1 -0.11 0.14 0.00 0.09 -0.09 0.00 0.00 0.00 0.00 15 8 -0.01 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 16 1 0.02 -0.07 0.00 0.14 -0.41 0.00 0.00 0.01 0.00 17 1 -0.04 -0.11 0.06 -0.02 0.02 0.00 0.05 0.38 0.55 18 1 0.13 0.14 0.00 0.04 0.02 0.00 0.24 -0.21 0.00 19 1 -0.04 -0.11 -0.06 -0.02 0.02 0.00 0.05 0.38 -0.55 43 44 45 A' A" A" Frequencies -- 3060.3159 3075.8196 3118.9219 Red. masses -- 1.0357 1.1010 1.1004 Frc consts -- 5.7152 6.1368 6.3067 IR Inten -- 18.6374 10.1734 7.2784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.09 12 1 -0.02 0.36 0.50 0.00 0.00 0.00 0.03 -0.43 -0.56 13 1 -0.02 0.36 -0.50 0.00 0.00 0.00 -0.03 0.43 -0.56 14 1 -0.38 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.06 -0.42 -0.56 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.06 0.42 -0.56 0.00 0.00 0.00 46 47 48 A' A' A' Frequencies -- 3137.3642 3148.8689 3173.3522 Red. masses -- 1.0971 1.1034 1.0884 Frc consts -- 6.3623 6.4462 6.4575 IR Inten -- 6.2869 9.7201 2.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 -0.03 0.02 0.00 0.00 0.00 0.00 -0.26 0.15 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.36 0.00 10 1 0.00 0.00 0.00 -0.06 -0.03 0.00 0.77 0.43 0.00 11 6 0.00 0.00 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.02 0.19 0.28 0.00 0.01 0.01 13 1 0.00 0.00 0.00 -0.02 0.19 -0.28 0.00 0.01 -0.01 14 1 0.01 0.00 0.00 0.69 0.53 0.00 0.05 0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.11 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.73 -0.60 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 19 1 -0.03 -0.11 0.18 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A' A' Frequencies -- 3180.4972 3203.7497 3914.5555 Red. masses -- 1.0908 1.0964 1.0655 Frc consts -- 6.5009 6.6304 9.6199 IR Inten -- 9.0555 7.8916 77.4500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 7 6 -0.07 0.04 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 8 1 0.77 -0.45 0.00 -0.29 0.16 0.00 0.00 0.00 0.00 9 1 0.00 0.22 0.00 0.01 0.91 0.00 0.00 0.00 0.00 10 1 0.34 0.19 0.00 0.22 0.12 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 -0.39 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 122.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 786.168661013.031231776.87162 X 0.99975 0.02235 0.00000 Y -0.02235 0.99975 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) 0.11017 0.08550 0.04875 Rotational constants (GHZ): 2.29562 1.78153 1.01568 Zero-point vibrational energy 423000.9 (Joules/Mol) 101.09965 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 191.74 238.71 264.75 329.87 406.75 (Kelvin) 413.59 425.35 477.95 705.19 725.31 726.08 809.29 817.05 995.96 1084.99 1127.97 1219.52 1322.28 1339.60 1417.49 1455.96 1505.64 1520.92 1533.83 1620.00 1710.74 1782.55 1817.38 1878.52 1906.01 1961.45 2030.34 2042.71 2128.32 2143.65 2152.62 2152.66 2204.39 2218.89 2409.56 2439.26 4351.84 4403.11 4425.41 4487.43 4513.96 4530.51 4565.74 4576.02 4609.48 5632.17 Zero-point correction= 0.161113 (Hartree/Particle) Thermal correction to Energy= 0.169819 Thermal correction to Enthalpy= 0.170763 Thermal correction to Gibbs Free Energy= 0.128344 Sum of electronic and zero-point Energies= -385.889639 Sum of electronic and thermal Energies= -385.880932 Sum of electronic and thermal Enthalpies= -385.879988 Sum of electronic and thermal Free Energies= -385.922407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.563 33.503 89.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.313 Rotational 0.889 2.981 28.739 Vibrational 104.785 27.541 20.227 Vibration 1 0.613 1.920 2.898 Vibration 2 0.624 1.884 2.481 Vibration 3 0.631 1.862 2.287 Vibration 4 0.652 1.796 1.885 Vibration 5 0.682 1.706 1.517 Vibration 6 0.685 1.697 1.489 Vibration 7 0.690 1.682 1.442 Vibration 8 0.714 1.611 1.249 Vibration 9 0.846 1.272 0.683 Vibration 10 0.859 1.241 0.648 Vibration 11 0.860 1.240 0.647 Vibration 12 0.918 1.112 0.519 Vibration 13 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.924590D-59 -59.034051 -135.930925 Total V=0 0.118147D+16 15.072421 34.705532 Vib (Bot) 0.409562D-72 -72.387680 -166.678793 Vib (Bot) 1 0.152853D+01 0.184273 0.424304 Vib (Bot) 2 0.121626D+01 0.085027 0.195782 Vib (Bot) 3 0.108997D+01 0.037415 0.086152 Vib (Bot) 4 0.859343D+00 -0.065834 -0.151587 Vib (Bot) 5 0.679111D+00 -0.168059 -0.386970 Vib (Bot) 6 0.666170D+00 -0.176415 -0.406211 Vib (Bot) 7 0.644860D+00 -0.190534 -0.438722 Vib (Bot) 8 0.561699D+00 -0.250496 -0.576789 Vib (Bot) 9 0.338248D+00 -0.470765 -1.083976 Vib (Bot) 10 0.324826D+00 -0.488349 -1.124465 Vib (Bot) 11 0.324328D+00 -0.489015 -1.125999 Vib (Bot) 12 0.275645D+00 -0.559650 -1.288641 Vib (Bot) 13 0.271586D+00 -0.566092 -1.303475 Vib (V=0) 0.523349D+02 1.718792 3.957664 Vib (V=0) 1 0.210823D+01 0.323917 0.745847 Vib (V=0) 2 0.181503D+01 0.258883 0.596100 Vib (V=0) 3 0.169918D+01 0.230240 0.530147 Vib (V=0) 4 0.149422D+01 0.174414 0.401603 Vib (V=0) 5 0.134332D+01 0.128180 0.295146 Vib (V=0) 6 0.133294D+01 0.124809 0.287384 Vib (V=0) 7 0.131599D+01 0.119254 0.274592 Vib (V=0) 8 0.125200D+01 0.097605 0.224743 Vib (V=0) 9 0.110367D+01 0.042837 0.098637 Vib (V=0) 10 0.109625D+01 0.039909 0.091894 Vib (V=0) 11 0.109598D+01 0.039802 0.091646 Vib (V=0) 12 0.107095D+01 0.029768 0.068543 Vib (V=0) 13 0.106900D+01 0.028977 0.066722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.530134D+08 7.724386 17.786055 Rotational 0.425837D+06 5.629244 12.961813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008169 0.000000000 0.000004026 2 6 -0.000052007 0.000000000 0.000068578 3 6 0.000072896 0.000000000 -0.000052174 4 6 -0.000079585 0.000000000 0.000036079 5 6 0.000040756 0.000000000 -0.000037288 6 6 -0.000002387 0.000000000 -0.000027007 7 6 0.000028326 0.000000000 0.000023759 8 1 0.000008996 0.000000000 0.000000757 9 1 0.000009362 0.000000000 0.000001523 10 1 0.000002420 0.000000000 -0.000005210 11 6 0.000003973 0.000000000 -0.000021759 12 1 -0.000000317 -0.000003797 0.000001327 13 1 -0.000000317 0.000003797 0.000001327 14 1 0.000004283 0.000000000 0.000004136 15 8 -0.000031294 0.000000000 0.000066662 16 1 0.000001672 0.000000000 -0.000052067 17 1 -0.000005802 -0.000007389 -0.000003914 18 1 -0.000003342 0.000000000 -0.000004843 19 1 -0.000005802 0.000007389 -0.000003914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079585 RMS 0.000025634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057823 RMS 0.000013247 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 --- 0.00186 0.00236 0.00402 0.01470 0.01621 Eigenvalues --- 0.01696 0.01926 0.02013 0.02423 0.02653 Eigenvalues --- 0.02858 0.03250 0.05666 0.05745 0.05825 Eigenvalues --- 0.05906 0.11115 0.11880 0.12099 0.12301 Eigenvalues --- 0.12410 0.14167 0.14477 0.14694 0.15017 Eigenvalues --- 0.17097 0.19134 0.19176 0.19502 0.19804 Eigenvalues --- 0.21320 0.23388 0.31859 0.32499 0.32913 Eigenvalues --- 0.33405 0.33864 0.33911 0.34592 0.34880 Eigenvalues --- 0.35138 0.35675 0.35814 0.36150 0.39822 Eigenvalues --- 0.44286 0.46794 0.48867 0.49436 0.53406 Eigenvalues --- 0.55500 Angle between quadratic step and forces= 31.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84420 0.00001 0.00000 0.00005 0.00005 2.84425 R2 2.06875 0.00001 0.00000 0.00002 0.00002 2.06876 R3 2.05720 0.00000 0.00000 0.00001 0.00001 2.05721 R4 2.06875 0.00001 0.00000 0.00002 0.00002 2.06876 R5 2.63537 0.00000 0.00000 -0.00001 -0.00001 2.63537 R6 2.62951 -0.00004 0.00000 -0.00008 -0.00008 2.62943 R7 2.63606 0.00000 0.00000 0.00005 0.00005 2.63611 R8 2.58473 -0.00003 0.00000 -0.00014 -0.00014 2.58459 R9 2.62410 -0.00006 0.00000 -0.00015 -0.00015 2.62395 R10 2.83795 0.00000 0.00000 0.00001 0.00001 2.83797 R11 2.62440 -0.00002 0.00000 -0.00001 -0.00001 2.62439 R12 2.04860 -0.00001 0.00000 -0.00001 -0.00001 2.04859 R13 2.61880 -0.00004 0.00000 -0.00010 -0.00010 2.61870 R14 2.04483 -0.00001 0.00000 -0.00002 -0.00002 2.04481 R15 2.04857 -0.00001 0.00000 -0.00002 -0.00002 2.04855 R16 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 R17 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 R18 2.05834 0.00001 0.00000 0.00002 0.00002 2.05836 R19 1.81652 0.00005 0.00000 0.00009 0.00009 1.81661 A1 1.94971 0.00000 0.00000 0.00002 0.00002 1.94973 A2 1.93085 0.00000 0.00000 0.00003 0.00003 1.93088 A3 1.94971 0.00000 0.00000 0.00002 0.00002 1.94973 A4 1.87355 -0.00001 0.00000 -0.00007 -0.00007 1.87349 A5 1.88294 0.00000 0.00000 0.00005 0.00005 1.88299 A6 1.87355 -0.00001 0.00000 -0.00007 -0.00007 1.87349 A7 2.09733 -0.00001 0.00000 -0.00009 -0.00009 2.09724 A8 2.12418 -0.00001 0.00000 -0.00002 -0.00002 2.12416 A9 2.06167 0.00002 0.00000 0.00011 0.00011 2.06178 A10 2.13087 -0.00004 0.00000 -0.00019 -0.00019 2.13068 A11 2.12336 0.00003 0.00000 0.00014 0.00014 2.12351 A12 2.02895 0.00001 0.00000 0.00005 0.00005 2.02900 A13 2.05934 0.00002 0.00000 0.00009 0.00009 2.05943 A14 2.08494 -0.00002 0.00000 -0.00010 -0.00010 2.08484 A15 2.13890 0.00000 0.00000 0.00001 0.00001 2.13892 A16 2.11570 0.00001 0.00000 0.00004 0.00004 2.11574 A17 2.07371 0.00000 0.00000 -0.00002 -0.00002 2.07369 A18 2.09378 0.00000 0.00000 -0.00002 -0.00002 2.09376 A19 2.08645 -0.00001 0.00000 -0.00007 -0.00007 2.08638 A20 2.09889 0.00000 0.00000 -0.00001 -0.00001 2.09888 A21 2.09784 0.00001 0.00000 0.00007 0.00007 2.09792 A22 2.11234 0.00000 0.00000 0.00002 0.00002 2.11235 A23 2.07539 -0.00001 0.00000 -0.00008 -0.00008 2.07531 A24 2.09546 0.00000 0.00000 0.00006 0.00006 2.09552 A25 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A26 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A27 1.93202 0.00000 0.00000 0.00001 0.00001 1.93203 A28 1.86323 0.00000 0.00000 0.00006 0.00006 1.86329 A29 1.89891 0.00000 0.00000 -0.00004 -0.00004 1.89886 A30 1.89891 0.00000 0.00000 -0.00004 -0.00004 1.89886 A31 1.91759 0.00002 0.00000 0.00011 0.00011 1.91770 D1 1.05550 0.00000 0.00000 0.00005 0.00005 1.05555 D2 -2.08610 0.00000 0.00000 0.00005 0.00005 -2.08605 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.05550 0.00000 0.00000 -0.00005 -0.00005 -1.05555 D6 2.08610 0.00000 0.00000 -0.00005 -0.00005 2.08605 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -1.03283 0.00000 0.00000 -0.00004 -0.00004 -1.03287 D26 1.03283 0.00000 0.00000 0.00004 0.00004 1.03287 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.10876 0.00000 0.00000 -0.00004 -0.00004 2.10872 D29 -2.10876 0.00000 0.00000 0.00004 0.00004 -2.10872 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.608036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5051 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3946 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3915 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R8 R(3,15) 1.3678 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3886 -DE/DX = -0.0001 ! ! R10 R(4,11) 1.5018 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3888 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0841 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3858 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0918 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0918 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,16) 0.9613 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.7102 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.6294 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.7102 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.3468 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8843 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.3468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1682 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7066 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1252 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.0897 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.6598 -DE/DX = 0.0 ! ! A12 A(4,3,15) 116.2505 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.9918 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4581 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5501 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2207 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.8147 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.9646 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.5448 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2576 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.1976 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.0279 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.911 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0611 -DE/DX = 0.0 ! ! A25 A(4,11,12) 110.8377 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.8377 -DE/DX = 0.0 ! ! A27 A(4,11,14) 110.6964 -DE/DX = 0.0 ! ! A28 A(12,11,13) 106.755 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7993 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7993 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.8697 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 60.4755 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -119.5245 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -60.4755 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 119.5245 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,15,16) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,15,16) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -59.1769 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 59.1769 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 180.0 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) 120.8231 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -120.8231 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D34 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 1 hours 35 minutes 54.9 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:31:13 2017.