Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567442/Gau-16859.inp" -scrdir="/scratch/webmo-5066/567442/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16860. 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-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=12GB ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C8H8O acetophenone ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5138 B2 1.49618 B3 1.40248 B4 1.3956 B5 1.39654 B6 1.39849 B7 1.40268 B8 1.08643 B9 1.08742 B10 1.08747 B11 1.08736 B12 1.08674 B13 1.23239 B14 1.09043 B15 1.09432 B16 1.09432 A1 118.91642 A2 122.44135 A3 120.09659 A4 120.17795 A5 119.85701 A6 119.49028 A7 118.41711 A8 119.86524 A9 120.03273 A10 120.01738 A11 119.30491 A12 120.60147 A13 108.2471 A14 110.92035 A15 110.92035 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.83584 D14 59.83584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 estimate D2E/DX2 ! ! R2 R(1,15) 1.0904 estimate D2E/DX2 ! ! R3 R(1,16) 1.0943 estimate D2E/DX2 ! ! R4 R(1,17) 1.0943 estimate D2E/DX2 ! ! R5 R(2,3) 1.4962 estimate D2E/DX2 ! ! R6 R(2,14) 1.2324 estimate D2E/DX2 ! ! R7 R(3,4) 1.4025 estimate D2E/DX2 ! ! R8 R(3,8) 1.4027 estimate D2E/DX2 ! ! R9 R(4,5) 1.3956 estimate D2E/DX2 ! ! R10 R(4,13) 1.0867 estimate D2E/DX2 ! ! R11 R(5,6) 1.3965 estimate D2E/DX2 ! ! R12 R(5,12) 1.0874 estimate D2E/DX2 ! ! R13 R(6,7) 1.3985 estimate D2E/DX2 ! ! R14 R(6,11) 1.0875 estimate D2E/DX2 ! ! R15 R(7,8) 1.3923 estimate D2E/DX2 ! ! R16 R(7,10) 1.0874 estimate D2E/DX2 ! ! R17 R(8,9) 1.0864 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.2471 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.9203 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.9203 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.5086 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.5086 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.723 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.9164 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.6015 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.4821 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.4414 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.0684 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.4903 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0966 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.5985 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.3049 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1779 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.8047 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0174 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.857 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0327 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.1103 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.1398 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.995 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.8652 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.2384 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.4171 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.3445 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -59.8358 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.1642 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 59.8358 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.1642 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513804 3 6 0 1.309648 0.000000 2.237259 4 6 0 2.540503 0.000000 1.564997 5 6 0 3.733481 0.000000 2.289232 6 6 0 3.707079 0.000000 3.685521 7 6 0 2.481267 0.000000 4.358686 8 6 0 1.288887 0.000000 3.639782 9 1 0 0.325817 0.000000 4.142601 10 1 0 2.458092 0.000000 5.445856 11 1 0 4.638091 0.000000 4.247496 12 1 0 4.685109 0.000000 1.763165 13 1 0 2.577601 0.000000 0.478892 14 8 0 -1.060753 0.000000 2.141168 15 1 0 -1.035597 0.000000 -0.341431 16 1 0 0.513625 0.883767 -0.390749 17 1 0 0.513625 -0.883767 -0.390749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513804 0.000000 3 C 2.592393 1.496183 0.000000 4 C 2.983852 2.541019 1.402476 0.000000 5 C 4.379436 3.813157 2.424390 1.395605 0.000000 6 C 5.227380 4.296369 2.800918 2.420232 1.396538 7 C 5.015460 3.774923 2.423458 2.794317 2.418818 8 C 3.861249 2.486164 1.402677 2.423071 2.792852 9 H 4.155394 2.648911 2.144354 3.398364 3.879065 10 H 5.974911 4.637160 3.407935 3.881734 3.404540 11 H 6.289126 5.383768 3.888391 3.405242 2.157109 12 H 5.005897 4.691741 3.408593 2.153743 1.087357 13 H 2.621710 2.777601 2.167847 1.086739 2.147881 14 O 2.389519 1.232389 2.372347 3.647056 4.796519 15 H 1.090430 2.124702 3.485658 4.052525 5.446512 16 H 1.094322 2.161522 2.884635 2.951986 4.281450 17 H 1.094322 2.161522 2.884635 2.951986 4.281450 6 7 8 9 10 6 C 0.000000 7 C 1.398488 0.000000 8 C 2.418625 1.392334 0.000000 9 H 3.412017 2.166255 1.086431 0.000000 10 H 2.158414 1.087417 2.151498 2.499014 0.000000 11 H 1.087473 2.159687 3.403892 4.313549 2.487661 12 H 2.156849 3.404945 3.880208 4.966402 4.303699 13 H 3.399734 3.880991 3.413504 4.300383 4.968402 14 O 5.011711 4.178910 2.786871 2.434812 4.827342 15 H 6.221682 5.870216 4.610128 4.686149 6.760071 16 H 5.253111 5.216301 4.198483 4.622508 6.215140 17 H 5.253111 5.216301 4.198483 4.622508 6.215140 11 12 13 14 15 11 H 0.000000 12 H 2.484777 0.000000 13 H 4.295114 2.467985 0.000000 14 O 6.075643 5.758283 4.000098 0.000000 15 H 7.297190 6.095556 3.705149 2.482727 0.000000 16 H 6.269417 4.777203 2.407762 3.109713 1.784255 17 H 6.269417 4.777203 2.407762 3.109713 1.784255 16 17 16 H 0.000000 17 H 1.767534 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654507 2.207575 0.000000 2 6 0 0.231971 1.689893 0.000000 3 6 0 0.000000 0.211802 0.000000 4 6 0 1.052651 -0.714948 0.000000 5 6 0 0.780048 -2.083670 0.000000 6 6 0 -0.541086 -2.536355 0.000000 7 6 0 -1.592862 -1.614653 0.000000 8 6 0 -1.325064 -0.248316 0.000000 9 1 0 -2.126913 0.484739 0.000000 10 1 0 -2.622411 -1.964659 0.000000 11 1 0 -0.750798 -3.603416 0.000000 12 1 0 1.599831 -2.798023 0.000000 13 1 0 2.085961 -0.378389 0.000000 14 8 0 -0.720319 2.472150 0.000000 15 1 0 1.621205 3.297496 0.000000 16 1 0 2.197344 1.858543 0.883767 17 1 0 2.197344 1.858543 -0.883767 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6733806 1.2151324 0.9183123 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.6090862317 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 382 RedAO= T EigKep= 4.73D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -384.864740039 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (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 -- -19.61616 -10.63695 -10.56356 -10.56148 -10.56127 Alpha occ. eigenvalues -- -10.55824 -10.55623 -10.55525 -10.54511 -1.15787 Alpha occ. eigenvalues -- -0.97405 -0.87877 -0.85607 -0.83173 -0.72211 Alpha occ. eigenvalues -- -0.69870 -0.63896 -0.59612 -0.54470 -0.53929 Alpha occ. eigenvalues -- -0.52301 -0.51978 -0.50002 -0.49158 -0.46097 Alpha occ. eigenvalues -- -0.45532 -0.42646 -0.42411 -0.41185 -0.33018 Alpha occ. eigenvalues -- -0.32224 -0.31814 Alpha virt. eigenvalues -- -0.03142 0.01060 0.06461 0.07022 0.08257 Alpha virt. eigenvalues -- 0.10138 0.11765 0.13781 0.14081 0.14580 Alpha virt. eigenvalues -- 0.15401 0.19528 0.19586 0.24743 0.24962 Alpha virt. eigenvalues -- 0.25824 0.27889 0.28931 0.29478 0.30088 Alpha virt. eigenvalues -- 0.30887 0.31318 0.34605 0.35756 0.35771 Alpha virt. eigenvalues -- 0.38029 0.38443 0.41145 0.41895 0.42267 Alpha virt. eigenvalues -- 0.42354 0.43095 0.43574 0.44721 0.45155 Alpha virt. eigenvalues -- 0.46117 0.47056 0.48579 0.49040 0.49613 Alpha virt. eigenvalues -- 0.50621 0.51292 0.52085 0.52195 0.54984 Alpha virt. eigenvalues -- 0.56127 0.57207 0.58090 0.59432 0.59454 Alpha virt. eigenvalues -- 0.61014 0.63239 0.66521 0.68403 0.69206 Alpha virt. eigenvalues -- 0.70022 0.71780 0.72857 0.74700 0.76073 Alpha virt. eigenvalues -- 0.76949 0.77420 0.79477 0.80321 0.80675 Alpha virt. eigenvalues -- 0.82224 0.82933 0.86322 0.88601 0.89614 Alpha virt. eigenvalues -- 0.91746 0.92534 0.93481 0.94536 0.96264 Alpha virt. eigenvalues -- 0.97558 0.99511 0.99742 1.01827 1.03940 Alpha virt. eigenvalues -- 1.04101 1.06667 1.07889 1.08471 1.10120 Alpha virt. eigenvalues -- 1.10789 1.13405 1.15088 1.15950 1.16846 Alpha virt. eigenvalues -- 1.19949 1.21210 1.22608 1.23354 1.26917 Alpha virt. eigenvalues -- 1.28080 1.28500 1.28876 1.29251 1.32114 Alpha virt. eigenvalues -- 1.32615 1.34016 1.34569 1.37317 1.38806 Alpha virt. eigenvalues -- 1.39142 1.39393 1.41109 1.43094 1.43825 Alpha virt. eigenvalues -- 1.44363 1.46772 1.47323 1.49497 1.53734 Alpha virt. eigenvalues -- 1.55536 1.56026 1.56074 1.57096 1.62733 Alpha virt. eigenvalues -- 1.63522 1.74184 1.76903 1.81667 1.82237 Alpha virt. eigenvalues -- 1.89053 1.95083 1.96062 1.99496 2.03638 Alpha virt. eigenvalues -- 2.03645 2.05492 2.11543 2.13480 2.15278 Alpha virt. eigenvalues -- 2.16111 2.17290 2.20734 2.23067 2.24292 Alpha virt. eigenvalues -- 2.25840 2.29146 2.32673 2.34811 2.36376 Alpha virt. eigenvalues -- 2.39650 2.40133 2.41466 2.42515 2.45887 Alpha virt. eigenvalues -- 2.47027 2.48291 2.51225 2.52106 2.53311 Alpha virt. eigenvalues -- 2.54628 2.57504 2.59054 2.61325 2.63944 Alpha virt. eigenvalues -- 2.64414 2.66013 2.66118 2.67121 2.70524 Alpha virt. eigenvalues -- 2.73651 2.74272 2.74844 2.74947 2.76809 Alpha virt. eigenvalues -- 2.77940 2.79449 2.81814 2.83015 2.85672 Alpha virt. eigenvalues -- 2.86047 2.86644 2.87773 2.90929 2.91022 Alpha virt. eigenvalues -- 2.91202 2.94649 2.95652 2.96045 2.97989 Alpha virt. eigenvalues -- 3.00142 3.00355 3.00841 3.01266 3.02277 Alpha virt. eigenvalues -- 3.04261 3.05227 3.05772 3.07374 3.08671 Alpha virt. eigenvalues -- 3.09280 3.09404 3.11836 3.13370 3.14026 Alpha virt. eigenvalues -- 3.15714 3.15829 3.17111 3.17297 3.19408 Alpha virt. eigenvalues -- 3.22042 3.23142 3.26365 3.26674 3.28103 Alpha virt. eigenvalues -- 3.28940 3.30651 3.32371 3.33158 3.34725 Alpha virt. eigenvalues -- 3.35137 3.35300 3.35899 3.37138 3.40118 Alpha virt. eigenvalues -- 3.41556 3.42057 3.46166 3.47770 3.51123 Alpha virt. eigenvalues -- 3.53192 3.53565 3.54811 3.55284 3.58037 Alpha virt. eigenvalues -- 3.59848 3.62619 3.64702 3.67889 3.68419 Alpha virt. eigenvalues -- 3.70589 3.71429 3.74286 3.74579 3.75479 Alpha virt. eigenvalues -- 3.76552 3.77789 3.78059 3.78532 3.79561 Alpha virt. eigenvalues -- 3.80116 3.82208 3.83707 3.86326 3.88444 Alpha virt. eigenvalues -- 3.89491 3.92741 3.93237 3.94032 3.96179 Alpha virt. eigenvalues -- 3.98311 4.00537 4.01098 4.03267 4.04790 Alpha virt. eigenvalues -- 4.04851 4.06909 4.08529 4.09685 4.12641 Alpha virt. eigenvalues -- 4.12740 4.15019 4.17605 4.18166 4.18388 Alpha virt. eigenvalues -- 4.21361 4.22738 4.23628 4.25753 4.26056 Alpha virt. eigenvalues -- 4.28134 4.28738 4.30157 4.32206 4.33079 Alpha virt. eigenvalues -- 4.33363 4.36371 4.39163 4.44551 4.46871 Alpha virt. eigenvalues -- 4.55261 4.58286 4.59719 4.62887 4.63989 Alpha virt. eigenvalues -- 4.65559 4.69972 4.71496 4.71963 4.76545 Alpha virt. eigenvalues -- 4.77062 4.80116 4.85849 4.86257 4.91079 Alpha virt. eigenvalues -- 4.91526 4.93503 4.97112 4.98453 5.01088 Alpha virt. eigenvalues -- 5.04042 5.05999 5.08840 5.09000 5.11370 Alpha virt. eigenvalues -- 5.12941 5.19513 5.21129 5.24170 5.25048 Alpha virt. eigenvalues -- 5.25515 5.31437 5.32132 5.42051 5.47375 Alpha virt. eigenvalues -- 5.52514 5.56399 5.58094 5.61844 5.69635 Alpha virt. eigenvalues -- 5.74768 5.78161 5.82592 5.90252 5.91907 Alpha virt. eigenvalues -- 5.98039 6.14323 6.25426 6.27431 6.39557 Alpha virt. eigenvalues -- 6.48605 6.52781 6.81331 6.84834 7.03686 Alpha virt. eigenvalues -- 7.08696 8.79858 10.52823 11.98960 12.55212 Alpha virt. eigenvalues -- 12.69418 12.90187 13.34778 13.72112 15.31777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101618 0.372406 -0.141983 -0.016036 -0.001836 0.000034 2 C 0.372406 4.714159 0.039500 -0.019903 0.002599 -0.002028 3 C -0.141983 0.039500 5.871086 0.421679 -0.060687 -0.033492 4 C -0.016036 -0.019903 0.421679 4.986949 0.508830 -0.057480 5 C -0.001836 0.002599 -0.060687 0.508830 4.893588 0.498778 6 C 0.000034 -0.002028 -0.033492 -0.057480 0.498778 4.922872 7 C -0.000027 0.011022 -0.080933 -0.028730 -0.066908 0.481167 8 C 0.022903 -0.006101 0.278940 -0.074868 -0.023176 -0.058309 9 H 0.001992 -0.000054 -0.076870 0.003761 -0.000894 0.006616 10 H 0.000005 -0.000220 0.008527 -0.001154 0.006301 -0.051380 11 H -0.000001 0.000028 -0.001243 0.007083 -0.048881 0.434139 12 H 0.000012 0.000052 0.007514 -0.050871 0.435099 -0.048593 13 H 0.005394 -0.003468 -0.057915 0.422796 -0.033059 0.005369 14 O -0.087263 0.738801 -0.184994 0.004583 -0.000074 -0.000028 15 H 0.385539 -0.040019 0.015246 0.000041 0.000050 0.000004 16 H 0.383628 -0.044047 0.012831 -0.002848 0.000085 0.000004 17 H 0.383628 -0.044047 0.012831 -0.002848 0.000085 0.000004 7 8 9 10 11 12 1 C -0.000027 0.022903 0.001992 0.000005 -0.000001 0.000012 2 C 0.011022 -0.006101 -0.000054 -0.000220 0.000028 0.000052 3 C -0.080933 0.278940 -0.076870 0.008527 -0.001243 0.007514 4 C -0.028730 -0.074868 0.003761 -0.001154 0.007083 -0.050871 5 C -0.066908 -0.023176 -0.000894 0.006301 -0.048881 0.435099 6 C 0.481167 -0.058309 0.006616 -0.051380 0.434139 -0.048593 7 C 4.943288 0.486016 -0.034496 0.436048 -0.049745 0.005925 8 C 0.486016 5.057622 0.430973 -0.050705 0.006689 -0.001104 9 H -0.034496 0.430973 0.511789 -0.007225 -0.000194 0.000050 10 H 0.436048 -0.050705 -0.007225 0.558499 -0.007484 -0.000247 11 H -0.049745 0.006689 -0.000194 -0.007484 0.556648 -0.007564 12 H 0.005925 -0.001104 0.000050 -0.000247 -0.007564 0.563117 13 H -0.000531 0.004659 -0.000187 0.000062 -0.000274 -0.007342 14 O 0.003063 0.029541 0.021699 -0.000044 -0.000001 0.000004 15 H -0.000007 -0.001014 -0.000113 0.000000 0.000000 -0.000002 16 H -0.000044 -0.001599 -0.000125 0.000001 0.000001 -0.000007 17 H -0.000044 -0.001599 -0.000125 0.000001 0.000001 -0.000007 13 14 15 16 17 1 C 0.005394 -0.087263 0.385539 0.383628 0.383628 2 C -0.003468 0.738801 -0.040019 -0.044047 -0.044047 3 C -0.057915 -0.184994 0.015246 0.012831 0.012831 4 C 0.422796 0.004583 0.000041 -0.002848 -0.002848 5 C -0.033059 -0.000074 0.000050 0.000085 0.000085 6 C 0.005369 -0.000028 0.000004 0.000004 0.000004 7 C -0.000531 0.003063 -0.000007 -0.000044 -0.000044 8 C 0.004659 0.029541 -0.001014 -0.001599 -0.001599 9 H -0.000187 0.021699 -0.000113 -0.000125 -0.000125 10 H 0.000062 -0.000044 0.000000 0.000001 0.000001 11 H -0.000274 -0.000001 0.000000 0.000001 0.000001 12 H -0.007342 0.000004 -0.000002 -0.000007 -0.000007 13 H 0.546228 0.000188 -0.000015 -0.002045 -0.002045 14 O 0.000188 7.786796 0.008617 0.002086 0.002086 15 H -0.000015 0.008617 0.529920 -0.019284 -0.019284 16 H -0.002045 0.002086 -0.019284 0.581252 -0.043186 17 H -0.002045 0.002086 -0.019284 -0.043186 0.581252 Mulliken charges: 1 1 C -0.410013 2 C 0.281320 3 C -0.030035 4 C -0.100986 5 C -0.109901 6 C -0.097676 7 C -0.105061 8 C -0.098868 9 H 0.143404 10 H 0.109017 11 H 0.110799 12 H 0.103961 13 H 0.122184 14 O -0.325058 15 H 0.140319 16 H 0.133297 17 H 0.133297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003100 2 C 0.281320 3 C -0.030035 4 C 0.021199 5 C -0.005940 6 C 0.013123 7 C 0.003956 8 C 0.044536 14 O -0.325058 Electronic spatial extent (au): = 1236.5847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9887 Y= -2.4643 Z= 0.0000 Tot= 3.1666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3943 YY= -54.1231 ZZ= -55.7730 XY= 5.8970 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0358 YY= -1.6930 ZZ= -3.3429 XY= 5.8970 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4276 YYY= -25.1852 ZZZ= 0.0000 XYY= 11.8102 XXY= -2.0014 XXZ= 0.0000 XZZ= 1.5092 YZZ= 9.5363 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.6273 YYYY= -1090.0103 ZZZZ= -67.6598 XXXY= -87.2409 XXXZ= 0.0000 YYYX= -52.9163 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -252.5423 XXZZ= -95.9706 YYZZ= -208.1307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -31.9635 N-N= 4.006090862317D+02 E-N=-1.695956136756D+03 KE= 3.823581437594D+02 Symmetry A' KE= 3.704777316733D+02 Symmetry A" KE= 1.188041208605D+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 -0.002645756 0.000000000 0.000625823 2 6 -0.028127964 0.000000000 0.014582815 3 6 0.005298559 0.000000000 0.003733757 4 6 -0.001216420 0.000000000 0.005919919 5 6 -0.002579922 0.000000000 0.002496147 6 6 -0.004958895 0.000000000 -0.003555025 7 6 -0.000278666 0.000000000 -0.003743801 8 6 0.005356548 0.000000000 -0.002420313 9 1 0.003210967 0.000000000 -0.002035956 10 1 0.000176734 0.000000000 -0.004124129 11 1 -0.003507311 0.000000000 -0.002190255 12 1 -0.003616931 0.000000000 0.001995039 13 1 -0.000723114 0.000000000 0.003572771 14 8 0.031734333 0.000000000 -0.018927974 15 1 0.003097226 0.000000000 0.000850175 16 1 -0.000609694 -0.001971811 0.001610504 17 1 -0.000609694 0.001971811 0.001610504 ------------------------------------------------------------------- Cartesian Forces: Max 0.031734333 RMS 0.007217673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036942242 RMS 0.005057277 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00583 0.00676 0.00816 0.01676 0.02066 Eigenvalues --- 0.02099 0.02117 0.02121 0.02132 0.02139 Eigenvalues --- 0.02141 0.02158 0.07208 0.07436 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23479 Eigenvalues --- 0.25000 0.25000 0.25000 0.30971 0.32781 Eigenvalues --- 0.34318 0.34318 0.34763 0.35106 0.35113 Eigenvalues --- 0.35120 0.35192 0.35228 0.41603 0.41911 Eigenvalues --- 0.45440 0.45637 0.46162 0.46698 0.90098 RFO step: Lambda=-3.01743347D-03 EMin= 5.83343013D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01763682 RMS(Int)= 0.00004161 Iteration 2 RMS(Cart)= 0.00005529 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 ClnCor: largest displacement from symmetrization is 2.09D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86068 -0.00474 0.00000 -0.01514 -0.01514 2.84553 R2 2.06061 -0.00320 0.00000 -0.00912 -0.00912 2.05149 R3 2.06797 -0.00246 0.00000 -0.00711 -0.00711 2.06085 R4 2.06797 -0.00246 0.00000 -0.00711 -0.00711 2.06085 R5 2.82738 -0.00263 0.00000 -0.00796 -0.00796 2.81941 R6 2.32888 -0.03694 0.00000 -0.04087 -0.04087 2.28801 R7 2.65030 -0.01004 0.00000 -0.02212 -0.02212 2.62818 R8 2.65068 -0.00884 0.00000 -0.01946 -0.01946 2.63121 R9 2.63731 -0.00842 0.00000 -0.01808 -0.01808 2.61923 R10 2.05364 -0.00359 0.00000 -0.01012 -0.01012 2.04352 R11 2.63907 -0.00925 0.00000 -0.01987 -0.01987 2.61921 R12 2.05481 -0.00412 0.00000 -0.01164 -0.01164 2.04316 R13 2.64276 -0.00844 0.00000 -0.01822 -0.01822 2.62454 R14 2.05503 -0.00413 0.00000 -0.01167 -0.01167 2.04335 R15 2.63113 -0.00893 0.00000 -0.01888 -0.01888 2.61225 R16 2.05492 -0.00413 0.00000 -0.01167 -0.01167 2.04325 R17 2.05306 -0.00380 0.00000 -0.01068 -0.01068 2.04237 A1 1.88927 0.00080 0.00000 0.00698 0.00699 1.89626 A2 1.93593 -0.00113 0.00000 -0.00798 -0.00802 1.92791 A3 1.93593 -0.00113 0.00000 -0.00798 -0.00802 1.92791 A4 1.91129 0.00049 0.00000 0.00501 0.00502 1.91631 A5 1.91129 0.00049 0.00000 0.00501 0.00502 1.91631 A6 1.88012 0.00050 0.00000 -0.00081 -0.00088 1.87924 A7 2.07548 -0.00020 0.00000 -0.00080 -0.00080 2.07469 A8 2.10489 -0.00004 0.00000 -0.00017 -0.00017 2.10472 A9 2.10281 0.00024 0.00000 0.00097 0.00097 2.10378 A10 2.13700 -0.00167 0.00000 -0.00653 -0.00653 2.13047 A11 2.06068 0.00155 0.00000 0.00619 0.00619 2.06687 A12 2.08550 0.00012 0.00000 0.00034 0.00034 2.08584 A13 2.09608 0.00051 0.00000 0.00210 0.00210 2.09818 A14 2.10484 -0.00088 0.00000 -0.00489 -0.00490 2.09995 A15 2.08226 0.00037 0.00000 0.00279 0.00279 2.08506 A16 2.09750 -0.00082 0.00000 -0.00367 -0.00367 2.09383 A17 2.09099 0.00039 0.00000 0.00171 0.00171 2.09270 A18 2.09470 0.00043 0.00000 0.00196 0.00196 2.09666 A19 2.09190 0.00071 0.00000 0.00338 0.00338 2.09528 A20 2.09497 -0.00044 0.00000 -0.00221 -0.00221 2.09275 A21 2.09632 -0.00027 0.00000 -0.00116 -0.00116 2.09516 A22 2.09683 -0.00056 0.00000 -0.00233 -0.00233 2.09451 A23 2.09431 0.00017 0.00000 0.00049 0.00049 2.09479 A24 2.09204 0.00039 0.00000 0.00184 0.00184 2.09389 A25 2.09856 0.00004 0.00000 0.00018 0.00018 2.09874 A26 2.06677 -0.00033 0.00000 -0.00202 -0.00202 2.06475 A27 2.11786 0.00030 0.00000 0.00184 0.00184 2.11970 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04433 0.00043 0.00000 0.00576 0.00573 -1.03861 D4 2.09726 0.00043 0.00000 0.00576 0.00573 2.10299 D5 1.04433 -0.00043 0.00000 -0.00576 -0.00573 1.03861 D6 -2.09726 -0.00043 0.00000 -0.00576 -0.00573 -2.10299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036942 0.000450 NO RMS Force 0.005057 0.000300 NO Maximum Displacement 0.046121 0.001800 NO RMS Displacement 0.017633 0.001200 NO Predicted change in Energy=-1.517019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012017 0.000000 0.011982 2 6 0 0.005766 0.000000 1.517760 3 6 0 1.309298 0.000000 2.243554 4 6 0 2.527758 0.000000 1.573029 5 6 0 3.716339 0.000000 2.286037 6 6 0 3.692363 0.000000 3.671854 7 6 0 2.478349 0.000000 4.346435 8 6 0 1.292634 0.000000 3.635831 9 1 0 0.334981 0.000000 4.136813 10 1 0 2.460165 0.000000 5.427525 11 1 0 4.620213 0.000000 4.227098 12 1 0 4.660703 0.000000 1.759579 13 1 0 2.555949 0.000000 0.492011 14 8 0 -1.039027 0.000000 2.129606 15 1 0 -1.015145 0.000000 -0.339401 16 1 0 0.532055 0.880443 -0.367090 17 1 0 0.532055 -0.880443 -0.367090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505791 0.000000 3 C 2.581251 1.491970 0.000000 4 C 2.960713 2.522597 1.390772 0.000000 5 C 4.346646 3.789274 2.407415 1.386039 0.000000 6 C 5.190338 4.269791 2.778315 2.400285 1.386024 7 C 4.987011 3.757003 2.405990 2.773846 2.403718 8 C 3.843471 2.478357 1.392377 2.404305 2.774219 9 H 4.137455 2.639663 2.129254 3.373612 3.854731 10 H 5.943193 4.616312 3.385582 3.855089 3.383329 11 H 6.245212 5.351040 3.859612 3.379711 2.141192 12 H 4.966325 4.661214 3.386170 2.141088 1.081195 13 H 2.588825 2.748743 2.149893 1.081386 2.136595 14 O 2.364112 1.210764 2.351089 3.609950 4.757939 15 H 1.085602 2.119270 3.474866 4.026109 5.411088 16 H 1.090557 2.145884 2.862648 2.919259 4.237208 17 H 1.090557 2.145884 2.862648 2.919259 4.237208 6 7 8 9 10 6 C 0.000000 7 C 1.388845 0.000000 8 C 2.399999 1.382345 0.000000 9 H 3.389425 2.153594 1.080778 0.000000 10 H 2.144923 1.081243 2.138527 2.486433 0.000000 11 H 1.081297 2.145186 3.379701 4.286183 2.471201 12 H 2.143474 3.384449 3.855414 4.935901 4.277406 13 H 3.376809 3.855205 3.388151 4.268170 4.936443 14 O 4.976402 4.157676 2.775853 2.432443 4.808391 15 H 6.184723 5.844789 4.596555 4.675396 6.733144 16 H 5.203441 5.174994 4.168578 4.593382 6.170118 17 H 5.203441 5.174994 4.168578 4.593382 6.170118 11 12 13 14 15 11 H 0.000000 12 H 2.467851 0.000000 13 H 4.267559 2.456974 0.000000 14 O 6.035435 5.711729 3.950388 0.000000 15 H 7.253287 6.051526 3.666600 2.469123 0.000000 16 H 6.212470 4.726906 2.368413 3.078469 1.780386 17 H 6.212470 4.726906 2.368413 3.078469 1.780386 16 17 16 H 0.000000 17 H 1.760886 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723511 2.131457 0.000000 2 6 0 0.289012 1.673614 0.000000 3 6 0 0.000000 0.209905 0.000000 4 6 0 1.013220 -0.742792 0.000000 5 6 0 0.700966 -2.093201 0.000000 6 6 0 -0.624862 -2.497231 0.000000 7 6 0 -1.640573 -1.550013 0.000000 8 6 0 -1.329724 -0.203072 0.000000 9 1 0 -2.101313 0.553719 0.000000 10 1 0 -2.674705 -1.865696 0.000000 11 1 0 -0.867328 -3.550992 0.000000 12 1 0 1.492701 -2.829501 0.000000 13 1 0 2.050367 -0.436652 0.000000 14 8 0 -0.614892 2.479162 0.000000 15 1 0 1.741439 3.216911 0.000000 16 1 0 2.244330 1.753458 0.880443 17 1 0 2.244330 1.753458 -0.880443 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7336281 1.2309182 0.9310517 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5491446231 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 382 RedAO= T EigKep= 4.44D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 Initial guess from the checkpoint file: "/scratch/webmo-5066/567442/Gau-16860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.000000 0.000000 0.018162 Ang= 2.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -384.866296530 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0057 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 0.000284448 0.000000000 -0.001499192 2 6 -0.007229769 0.000000000 0.002510096 3 6 0.001793608 0.000000000 0.000052216 4 6 -0.000027138 0.000000000 -0.000513660 5 6 0.001503503 0.000000000 -0.000306082 6 6 0.000573883 0.000000000 0.000096221 7 6 -0.000291912 0.000000000 0.001067484 8 6 -0.000594192 0.000000000 0.000060993 9 1 -0.000279568 0.000000000 0.000184019 10 1 0.000061364 0.000000000 0.000222259 11 1 0.000270060 0.000000000 0.000204532 12 1 0.000153922 0.000000000 -0.000012510 13 1 0.000002939 0.000000000 -0.000122516 14 8 0.003174041 0.000000000 -0.001487461 15 1 0.000272326 0.000000000 0.000005933 16 1 0.000166244 -0.000072294 -0.000231166 17 1 0.000166244 0.000072294 -0.000231166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007229769 RMS 0.001264213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003478877 RMS 0.000703545 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-1.52D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2415D-01 Trust test= 1.03D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.00677 0.00816 0.01676 0.02066 Eigenvalues --- 0.02099 0.02117 0.02121 0.02132 0.02139 Eigenvalues --- 0.02141 0.02158 0.07293 0.07412 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.21951 0.22001 0.23472 Eigenvalues --- 0.24893 0.25000 0.25110 0.31271 0.32648 Eigenvalues --- 0.34318 0.34373 0.34753 0.35108 0.35116 Eigenvalues --- 0.35170 0.35209 0.35730 0.41581 0.41869 Eigenvalues --- 0.45444 0.46114 0.46288 0.51091 0.81619 RFO step: Lambda=-8.64477952D-05 EMin= 5.83343013D-03 Quartic linear search produced a step of -0.01816. Iteration 1 RMS(Cart)= 0.00261394 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.57D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84553 0.00190 0.00028 0.00524 0.00551 2.85104 R2 2.05149 -0.00025 0.00017 -0.00117 -0.00100 2.05049 R3 2.06085 0.00009 0.00013 -0.00012 0.00001 2.06087 R4 2.06085 0.00009 0.00013 -0.00012 0.00001 2.06087 R5 2.81941 0.00325 0.00014 0.00932 0.00946 2.82888 R6 2.28801 -0.00348 0.00074 -0.00579 -0.00505 2.28297 R7 2.62818 0.00132 0.00040 0.00175 0.00215 2.63033 R8 2.63121 0.00094 0.00035 0.00104 0.00140 2.63261 R9 2.61923 0.00150 0.00033 0.00229 0.00262 2.62186 R10 2.04352 0.00013 0.00018 -0.00016 0.00002 2.04354 R11 2.61921 0.00085 0.00036 0.00083 0.00119 2.62040 R12 2.04316 0.00015 0.00021 -0.00018 0.00003 2.04319 R13 2.62454 0.00123 0.00033 0.00169 0.00202 2.62656 R14 2.04335 0.00034 0.00021 0.00034 0.00056 2.04391 R15 2.61225 0.00111 0.00034 0.00135 0.00169 2.61395 R16 2.04325 0.00021 0.00021 0.00000 0.00021 2.04346 R17 2.04237 0.00032 0.00019 0.00035 0.00054 2.04292 A1 1.89626 0.00003 -0.00013 0.00092 0.00079 1.89704 A2 1.92791 0.00022 0.00015 0.00072 0.00087 1.92878 A3 1.92791 0.00022 0.00015 0.00072 0.00087 1.92878 A4 1.91631 -0.00008 -0.00009 0.00013 0.00003 1.91634 A5 1.91631 -0.00008 -0.00009 0.00013 0.00003 1.91634 A6 1.87924 -0.00032 0.00002 -0.00264 -0.00262 1.87662 A7 2.07469 -0.00118 0.00001 -0.00468 -0.00466 2.07002 A8 2.10472 0.00098 0.00000 0.00384 0.00384 2.10856 A9 2.10378 0.00020 -0.00002 0.00084 0.00082 2.10460 A10 2.13047 0.00066 0.00012 0.00227 0.00239 2.13286 A11 2.06687 -0.00035 -0.00011 -0.00103 -0.00114 2.06573 A12 2.08584 -0.00031 -0.00001 -0.00124 -0.00125 2.08459 A13 2.09818 0.00029 -0.00004 0.00146 0.00142 2.09961 A14 2.09995 -0.00016 0.00009 -0.00104 -0.00095 2.09899 A15 2.08506 -0.00013 -0.00005 -0.00042 -0.00047 2.08459 A16 2.09383 -0.00027 0.00007 -0.00131 -0.00125 2.09258 A17 2.09270 0.00017 -0.00003 0.00090 0.00087 2.09357 A18 2.09666 0.00009 -0.00004 0.00041 0.00038 2.09703 A19 2.09528 0.00009 -0.00006 0.00057 0.00051 2.09578 A20 2.09275 -0.00004 0.00004 -0.00027 -0.00023 2.09252 A21 2.09516 -0.00005 0.00002 -0.00029 -0.00027 2.09488 A22 2.09451 0.00003 0.00004 -0.00008 -0.00004 2.09447 A23 2.09479 -0.00011 -0.00001 -0.00058 -0.00059 2.09420 A24 2.09389 0.00008 -0.00003 0.00066 0.00063 2.09451 A25 2.09874 0.00016 0.00000 0.00061 0.00060 2.09934 A26 2.06475 -0.00003 0.00004 -0.00009 -0.00005 2.06469 A27 2.11970 -0.00013 -0.00003 -0.00051 -0.00055 2.11915 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03861 0.00006 -0.00010 0.00118 0.00107 -1.03753 D4 2.10299 0.00006 -0.00010 0.00118 0.00107 2.10406 D5 1.03861 -0.00006 0.00010 -0.00118 -0.00107 1.03753 D6 -2.10299 -0.00006 0.00010 -0.00118 -0.00107 -2.10406 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003479 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.012137 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-4.399197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009815 0.000000 0.009639 2 6 0 -0.000656 0.000000 1.518310 3 6 0 1.308613 0.000000 2.244090 4 6 0 2.528415 0.000000 1.573648 5 6 0 3.718831 0.000000 2.286291 6 6 0 3.694371 0.000000 3.672729 7 6 0 2.479533 0.000000 4.348031 8 6 0 1.292958 0.000000 3.637119 9 1 0 0.335389 0.000000 4.138881 10 1 0 2.462163 0.000000 5.429244 11 1 0 4.622414 0.000000 4.228225 12 1 0 4.663191 0.000000 1.759793 13 1 0 2.556135 0.000000 0.492606 14 8 0 -1.042504 0.000000 2.129901 15 1 0 -1.015581 0.000000 -0.345242 16 1 0 0.531694 0.879605 -0.368867 17 1 0 0.531694 -0.879605 -0.368867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508708 0.000000 3 C 2.584502 1.496978 0.000000 4 C 2.964704 2.529676 1.391909 0.000000 5 C 4.352005 3.797945 2.410588 1.387427 0.000000 6 C 5.195593 4.277236 2.780801 2.401166 1.386654 7 C 4.992109 3.762799 2.407825 2.774813 2.405542 8 C 3.847735 2.482496 1.393117 2.405050 2.776616 9 H 4.142058 2.642029 2.130117 3.374875 3.857430 10 H 5.948625 4.621783 3.387607 3.856165 3.384873 11 H 6.250804 5.358770 3.862392 3.381067 2.141861 12 H 4.971615 4.670095 3.389357 2.142877 1.081210 13 H 2.591718 2.754860 2.150351 1.081397 2.137562 14 O 2.367042 1.208094 2.353888 3.613984 4.763903 15 H 1.085070 2.122004 3.479442 4.030142 5.416607 16 H 1.090563 2.149078 2.864411 2.921295 4.240450 17 H 1.090563 2.149078 2.864411 2.921295 4.240450 6 7 8 9 10 6 C 0.000000 7 C 1.389915 0.000000 8 C 2.401678 1.383241 0.000000 9 H 3.391173 2.154320 1.081065 0.000000 10 H 2.145619 1.081353 2.139802 2.487610 0.000000 11 H 1.081591 2.146228 3.381522 4.287956 2.471666 12 H 2.144280 3.386346 3.857827 4.938616 4.278948 13 H 3.377687 3.856186 3.388743 4.269313 4.937533 14 O 4.981798 4.162312 2.779584 2.436101 4.813352 15 H 6.190941 5.851720 4.603102 4.683213 6.740875 16 H 5.206797 5.178504 4.171468 4.596959 6.174018 17 H 5.206797 5.178504 4.171468 4.596959 6.174018 11 12 13 14 15 11 H 0.000000 12 H 2.468769 0.000000 13 H 4.269000 2.458750 0.000000 14 O 6.041048 5.717687 3.953598 0.000000 15 H 7.259724 6.056371 3.668671 2.475290 0.000000 16 H 6.216185 4.730134 2.369431 3.081500 1.779978 17 H 6.216185 4.730134 2.369431 3.081500 1.779978 16 17 16 H 0.000000 17 H 1.759209 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728155 2.131676 0.000000 2 6 0 0.289044 1.678732 0.000000 3 6 0 0.000000 0.209925 0.000000 4 6 0 1.012378 -0.745324 0.000000 5 6 0 0.699369 -2.096982 0.000000 6 6 0 -0.627698 -2.499106 0.000000 7 6 0 -1.643177 -1.550072 0.000000 8 6 0 -1.330637 -0.202602 0.000000 9 1 0 -2.102010 0.554819 0.000000 10 1 0 -2.677566 -1.865292 0.000000 11 1 0 -0.871644 -3.552828 0.000000 12 1 0 1.490231 -2.834242 0.000000 13 1 0 2.049779 -0.440008 0.000000 14 8 0 -0.612719 2.482669 0.000000 15 1 0 1.751293 3.216500 0.000000 16 1 0 2.248532 1.751109 0.879605 17 1 0 2.248532 1.751109 -0.879605 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7277290 1.2278924 0.9289434 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2037674953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 382 RedAO= T EigKep= 4.46D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 Initial guess from the checkpoint file: "/scratch/webmo-5066/567442/Gau-16860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000534 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.866350750 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0057 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 0.000449762 0.000000000 -0.000317041 2 6 -0.001598261 0.000000000 0.000394999 3 6 0.001057448 0.000000000 -0.000170004 4 6 -0.000219724 0.000000000 0.000034767 5 6 0.000058533 0.000000000 0.000007090 6 6 0.000014117 0.000000000 0.000040564 7 6 -0.000066707 0.000000000 0.000118208 8 6 -0.000207128 0.000000000 -0.000169739 9 1 -0.000137351 0.000000000 0.000123996 10 1 -0.000001760 0.000000000 0.000123180 11 1 0.000086142 0.000000000 0.000123326 12 1 0.000067283 0.000000000 -0.000048774 13 1 0.000033389 0.000000000 -0.000149323 14 8 0.000461234 0.000000000 -0.000060959 15 1 -0.000117245 0.000000000 -0.000064483 16 1 0.000060134 0.000064158 0.000007097 17 1 0.000060134 -0.000064158 0.000007097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598261 RMS 0.000302201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644495 RMS 0.000152463 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.42D-05 DEPred=-4.40D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D-01 4.6047D-02 Trust test= 1.23D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00583 0.00676 0.00816 0.01676 0.02066 Eigenvalues --- 0.02099 0.02117 0.02121 0.02132 0.02139 Eigenvalues --- 0.02141 0.02158 0.07261 0.07398 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16159 0.20749 0.22036 0.22159 Eigenvalues --- 0.23724 0.25002 0.25012 0.31172 0.31711 Eigenvalues --- 0.34318 0.34340 0.34873 0.35107 0.35116 Eigenvalues --- 0.35177 0.35214 0.35353 0.41703 0.41917 Eigenvalues --- 0.45459 0.46134 0.46330 0.50648 0.81763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.70563041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23311 -0.23311 Iteration 1 RMS(Cart)= 0.00110892 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85104 0.00031 0.00128 0.00004 0.00132 2.85237 R2 2.05049 0.00014 -0.00023 0.00062 0.00039 2.05087 R3 2.06087 0.00006 0.00000 0.00017 0.00017 2.06103 R4 2.06087 0.00006 0.00000 0.00017 0.00017 2.06103 R5 2.82888 0.00064 0.00221 0.00051 0.00271 2.83159 R6 2.28297 -0.00042 -0.00118 0.00007 -0.00111 2.28186 R7 2.63033 -0.00007 0.00050 -0.00083 -0.00033 2.63000 R8 2.63261 0.00010 0.00033 -0.00020 0.00013 2.63274 R9 2.62186 0.00018 0.00061 -0.00018 0.00043 2.62228 R10 2.04354 0.00016 0.00001 0.00045 0.00046 2.04400 R11 2.62040 0.00022 0.00028 0.00021 0.00049 2.62088 R12 2.04319 0.00009 0.00001 0.00021 0.00022 2.04341 R13 2.62656 0.00016 0.00047 -0.00011 0.00036 2.62692 R14 2.04391 0.00014 0.00013 0.00028 0.00041 2.04432 R15 2.61395 0.00015 0.00039 -0.00009 0.00030 2.61425 R16 2.04346 0.00012 0.00005 0.00026 0.00031 2.04377 R17 2.04292 0.00017 0.00013 0.00039 0.00052 2.04344 A1 1.89704 0.00001 0.00018 0.00009 0.00027 1.89732 A2 1.92878 -0.00005 0.00020 -0.00069 -0.00048 1.92830 A3 1.92878 -0.00005 0.00020 -0.00069 -0.00048 1.92830 A4 1.91634 0.00002 0.00001 0.00029 0.00030 1.91664 A5 1.91634 0.00002 0.00001 0.00029 0.00030 1.91664 A6 1.87662 0.00004 -0.00061 0.00071 0.00010 1.87672 A7 2.07002 -0.00060 -0.00109 -0.00207 -0.00316 2.06687 A8 2.10856 0.00053 0.00089 0.00186 0.00276 2.11132 A9 2.10460 0.00007 0.00019 0.00021 0.00040 2.10500 A10 2.13286 0.00019 0.00056 0.00046 0.00102 2.13388 A11 2.06573 -0.00033 -0.00027 -0.00132 -0.00159 2.06414 A12 2.08459 0.00014 -0.00029 0.00086 0.00057 2.08516 A13 2.09961 -0.00007 0.00033 -0.00069 -0.00036 2.09924 A14 2.09899 0.00005 -0.00022 0.00048 0.00025 2.09925 A15 2.08459 0.00002 -0.00011 0.00022 0.00011 2.08469 A16 2.09258 0.00001 -0.00029 0.00032 0.00003 2.09261 A17 2.09357 -0.00004 0.00020 -0.00047 -0.00027 2.09330 A18 2.09703 0.00003 0.00009 0.00015 0.00024 2.09727 A19 2.09578 -0.00001 0.00012 0.00000 0.00011 2.09590 A20 2.09252 0.00004 -0.00005 0.00024 0.00019 2.09271 A21 2.09488 -0.00003 -0.00006 -0.00024 -0.00030 2.09458 A22 2.09447 -0.00005 -0.00001 -0.00025 -0.00026 2.09421 A23 2.09420 0.00000 -0.00014 0.00002 -0.00012 2.09409 A24 2.09451 0.00005 0.00015 0.00023 0.00038 2.09489 A25 2.09934 -0.00002 0.00014 -0.00023 -0.00009 2.09925 A26 2.06469 0.00007 -0.00001 0.00055 0.00054 2.06523 A27 2.11915 -0.00006 -0.00013 -0.00032 -0.00044 2.11871 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03753 0.00001 0.00025 0.00000 0.00025 -1.03729 D4 2.10406 0.00001 0.00025 0.00000 0.00025 2.10431 D5 1.03753 -0.00001 -0.00025 0.00000 -0.00025 1.03729 D6 -2.10406 -0.00001 -0.00025 0.00000 -0.00025 -2.10431 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-3.879094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010326 0.000000 0.009779 2 6 0 -0.002827 0.000000 1.519129 3 6 0 1.308701 0.000000 2.243790 4 6 0 2.528105 0.000000 1.572982 5 6 0 3.718721 0.000000 2.285734 6 6 0 3.694306 0.000000 3.672431 7 6 0 2.479400 0.000000 4.348008 8 6 0 1.292766 0.000000 3.636884 9 1 0 0.335123 0.000000 4.139095 10 1 0 2.462316 0.000000 5.429390 11 1 0 4.622449 0.000000 4.228178 12 1 0 4.663038 0.000000 1.758923 13 1 0 2.555709 0.000000 0.491695 14 8 0 -1.043569 0.000000 2.131449 15 1 0 -1.014536 0.000000 -0.347267 16 1 0 0.533224 0.879707 -0.367335 17 1 0 0.533224 -0.879707 -0.367335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509408 0.000000 3 C 2.583909 1.498413 0.000000 4 C 2.963581 2.531505 1.391735 0.000000 5 C 4.351111 3.799685 2.410384 1.387653 0.000000 6 C 5.194875 4.278493 2.780670 2.401606 1.386912 7 C 4.991649 3.763510 2.407960 2.775453 2.406011 8 C 3.847148 2.482629 1.393186 2.405359 2.776844 9 H 4.142070 2.641672 2.130736 3.375515 3.857937 10 H 5.948483 4.622453 3.388049 3.856969 3.385429 11 H 6.250326 5.360236 3.862476 3.381766 2.142385 12 H 4.970637 4.672023 3.389199 2.143015 1.081326 13 H 2.590601 2.757123 2.150550 1.081640 2.138031 14 O 2.369003 1.207509 2.354951 3.615070 4.764788 15 H 1.085276 2.122967 3.480087 4.029598 5.416310 16 H 1.090652 2.149415 2.862381 2.918607 4.237930 17 H 1.090652 2.149415 2.862381 2.918607 4.237930 6 7 8 9 10 6 C 0.000000 7 C 1.390108 0.000000 8 C 2.401803 1.383401 0.000000 9 H 3.391443 2.154430 1.081339 0.000000 10 H 2.145857 1.081517 2.140310 2.487933 0.000000 11 H 1.081806 2.146396 3.381778 4.288251 2.471656 12 H 2.144751 3.386981 3.858170 4.939237 4.279662 13 H 3.378386 3.857069 3.389284 4.270191 4.938579 14 O 4.982176 4.162264 2.779351 2.435453 4.813278 15 H 6.191217 5.852623 4.604031 4.684978 6.742274 16 H 5.204425 5.176481 4.169480 4.595763 6.172302 17 H 5.204425 5.176481 4.169480 4.595763 6.172302 11 12 13 14 15 11 H 0.000000 12 H 2.469589 0.000000 13 H 4.269979 2.459004 0.000000 14 O 6.041525 5.718752 3.955198 0.000000 15 H 7.260186 6.055648 3.667493 2.478885 0.000000 16 H 6.214048 4.727602 2.366910 3.082869 1.780407 17 H 6.214048 4.727602 2.366910 3.082869 1.780407 16 17 16 H 0.000000 17 H 1.759415 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723429 2.134866 0.000000 2 6 0 0.283892 1.680944 0.000000 3 6 0 0.000000 0.209670 0.000000 4 6 0 1.014803 -0.742749 0.000000 5 6 0 0.704872 -2.095348 0.000000 6 6 0 -0.621496 -2.500656 0.000000 7 6 0 -1.639445 -1.553988 0.000000 8 6 0 -1.329831 -0.205679 0.000000 9 1 0 -2.103398 0.549893 0.000000 10 1 0 -2.673176 -1.871917 0.000000 11 1 0 -0.863218 -3.555110 0.000000 12 1 0 1.497718 -2.830644 0.000000 13 1 0 2.051695 -0.434853 0.000000 14 8 0 -0.620074 2.481520 0.000000 15 1 0 1.746287 3.219901 0.000000 16 1 0 2.243674 1.754101 0.879707 17 1 0 2.243674 1.754101 -0.879707 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7246903 1.2279949 0.9288146 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1551142727 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 382 RedAO= T EigKep= 4.46D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 Initial guess from the checkpoint file: "/scratch/webmo-5066/567442/Gau-16860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001233 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.866350735 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0057 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 0.000034148 0.000000000 -0.000015004 2 6 0.000010094 0.000000000 -0.000085112 3 6 0.000160589 0.000000000 -0.000036957 4 6 -0.000041584 0.000000000 -0.000013147 5 6 -0.000027228 0.000000000 0.000102259 6 6 0.000013927 0.000000000 -0.000006264 7 6 -0.000000819 0.000000000 0.000008531 8 6 -0.000082426 0.000000000 -0.000021076 9 1 0.000006411 0.000000000 -0.000019577 10 1 -0.000018071 0.000000000 0.000002897 11 1 -0.000025321 0.000000000 0.000014660 12 1 0.000010992 0.000000000 0.000021138 13 1 0.000052454 0.000000000 0.000044594 14 8 -0.000067547 0.000000000 -0.000002038 15 1 0.000001563 0.000000000 -0.000066463 16 1 -0.000013592 0.000012042 0.000035781 17 1 -0.000013592 -0.000012042 0.000035781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160589 RMS 0.000038518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131190 RMS 0.000033358 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.50D-08 DEPred=-3.88D-06 R=-3.87D-03 Trust test=-3.87D-03 RLast= 5.99D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00583 0.00676 0.00816 0.01676 0.02066 Eigenvalues --- 0.02099 0.02117 0.02121 0.02132 0.02139 Eigenvalues --- 0.02141 0.02158 0.07288 0.07398 0.14846 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16057 0.16097 0.20108 0.22009 0.22137 Eigenvalues --- 0.23722 0.25001 0.26288 0.30932 0.31617 Eigenvalues --- 0.34318 0.34402 0.34837 0.35109 0.35118 Eigenvalues --- 0.35159 0.35214 0.35787 0.41881 0.41935 Eigenvalues --- 0.45472 0.46241 0.46343 0.51204 0.82651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.73212489D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99961 0.01436 -0.01397 Iteration 1 RMS(Cart)= 0.00051005 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.82D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85237 -0.00005 0.00008 -0.00015 -0.00008 2.85229 R2 2.05087 0.00003 -0.00001 0.00012 0.00010 2.05098 R3 2.06103 -0.00002 0.00000 -0.00006 -0.00006 2.06097 R4 2.06103 -0.00002 0.00000 -0.00006 -0.00006 2.06097 R5 2.83159 0.00012 0.00013 0.00038 0.00051 2.83210 R6 2.28186 0.00007 -0.00007 0.00007 0.00000 2.28186 R7 2.63000 -0.00001 0.00003 -0.00007 -0.00004 2.62996 R8 2.63274 0.00000 0.00002 -0.00001 0.00001 2.63275 R9 2.62228 0.00002 0.00004 0.00003 0.00007 2.62235 R10 2.04400 -0.00004 0.00000 -0.00009 -0.00009 2.04392 R11 2.62088 -0.00006 0.00002 -0.00013 -0.00011 2.62077 R12 2.04341 0.00001 0.00000 0.00003 0.00003 2.04344 R13 2.62692 -0.00002 0.00003 -0.00006 -0.00003 2.62689 R14 2.04432 -0.00001 0.00001 -0.00002 -0.00002 2.04430 R15 2.61425 0.00003 0.00002 0.00005 0.00007 2.61432 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04344 -0.00002 0.00001 -0.00006 -0.00005 2.04339 A1 1.89732 0.00006 0.00001 0.00036 0.00037 1.89769 A2 1.92830 -0.00005 0.00001 -0.00036 -0.00034 1.92795 A3 1.92830 -0.00005 0.00001 -0.00036 -0.00034 1.92795 A4 1.91664 -0.00001 0.00000 -0.00007 -0.00006 1.91658 A5 1.91664 -0.00001 0.00000 -0.00007 -0.00006 1.91658 A6 1.87672 0.00006 -0.00004 0.00048 0.00044 1.87715 A7 2.06687 0.00005 -0.00006 0.00013 0.00006 2.06693 A8 2.11132 -0.00004 0.00005 -0.00010 -0.00005 2.11127 A9 2.10500 -0.00001 0.00001 -0.00002 -0.00001 2.10499 A10 2.13388 0.00013 0.00003 0.00053 0.00057 2.13445 A11 2.06414 -0.00011 -0.00002 -0.00050 -0.00051 2.06363 A12 2.08516 -0.00002 -0.00002 -0.00004 -0.00005 2.08511 A13 2.09924 -0.00001 0.00002 -0.00008 -0.00006 2.09918 A14 2.09925 0.00005 -0.00001 0.00029 0.00028 2.09953 A15 2.08469 -0.00003 -0.00001 -0.00021 -0.00022 2.08447 A16 2.09261 0.00004 -0.00002 0.00016 0.00015 2.09276 A17 2.09330 -0.00002 0.00001 -0.00009 -0.00008 2.09322 A18 2.09727 -0.00002 0.00001 -0.00007 -0.00006 2.09721 A19 2.09590 -0.00002 0.00001 -0.00009 -0.00009 2.09581 A20 2.09271 0.00000 0.00000 0.00002 0.00002 2.09273 A21 2.09458 0.00001 0.00000 0.00007 0.00007 2.09465 A22 2.09421 0.00000 0.00000 -0.00001 -0.00001 2.09420 A23 2.09409 -0.00001 -0.00001 -0.00006 -0.00007 2.09402 A24 2.09489 0.00001 0.00001 0.00007 0.00008 2.09497 A25 2.09925 0.00001 0.00001 0.00005 0.00006 2.09931 A26 2.06523 0.00000 0.00000 0.00001 0.00001 2.06524 A27 2.11871 -0.00001 -0.00001 -0.00007 -0.00008 2.11863 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03729 -0.00001 0.00001 -0.00007 -0.00005 -1.03734 D4 2.10431 -0.00001 0.00001 -0.00007 -0.00005 2.10425 D5 1.03729 0.00001 -0.00001 0.00007 0.00005 1.03734 D6 -2.10431 0.00001 -0.00001 0.00007 0.00005 -2.10425 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.819413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009677 0.000000 0.009701 2 6 0 -0.002906 0.000000 1.519015 3 6 0 1.309089 0.000000 2.243394 4 6 0 2.528643 0.000000 1.572902 5 6 0 3.719068 0.000000 2.286044 6 6 0 3.694426 0.000000 3.672678 7 6 0 2.479364 0.000000 4.347941 8 6 0 1.292880 0.000000 3.636490 9 1 0 0.335167 0.000000 4.138512 10 1 0 2.462085 0.000000 5.429320 11 1 0 4.622458 0.000000 4.228593 12 1 0 4.663521 0.000000 1.759441 13 1 0 2.556820 0.000000 0.491675 14 8 0 -1.043447 0.000000 2.131676 15 1 0 -1.015237 0.000000 -0.347359 16 1 0 0.532434 0.879823 -0.367246 17 1 0 0.532434 -0.879823 -0.367246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.584155 1.498685 0.000000 4 C 2.964588 2.532122 1.391715 0.000000 5 C 4.352162 3.800188 2.410356 1.387690 0.000000 6 C 5.195649 4.278847 2.780770 2.401689 1.386853 7 C 4.991961 3.763573 2.408040 2.775476 2.405886 8 C 3.847103 2.482490 1.393189 2.405307 2.776706 9 H 4.141621 2.641223 2.130727 3.375454 3.857775 10 H 5.948661 4.622409 3.388144 3.856992 3.385291 11 H 6.251143 5.360579 3.862567 3.381827 2.142338 12 H 4.971906 4.672617 3.389162 2.143012 1.081342 13 H 2.592341 2.758192 2.150663 1.081595 2.137892 14 O 2.368934 1.207509 2.355187 3.615529 4.765016 15 H 1.085330 2.123245 3.480589 4.030693 5.417422 16 H 1.090620 2.149107 2.862294 2.919437 4.238948 17 H 1.090620 2.149107 2.862294 2.919437 4.238948 6 7 8 9 10 6 C 0.000000 7 C 1.390093 0.000000 8 C 2.401819 1.383440 0.000000 9 H 3.391404 2.154400 1.081314 0.000000 10 H 2.145800 1.081517 2.140393 2.487963 0.000000 11 H 1.081797 2.146415 3.381816 4.288237 2.471631 12 H 2.144673 3.386868 3.858048 4.939092 4.279525 13 H 3.378303 3.857044 3.389308 4.270265 4.938554 14 O 4.982181 4.161973 2.779008 2.434742 4.812817 15 H 6.192061 5.853040 4.604178 4.684723 6.742536 16 H 5.205120 5.176641 4.169205 4.595091 6.172343 17 H 5.205120 5.176641 4.169205 4.595091 6.172343 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 H 4.269827 2.458744 0.000000 14 O 6.041485 5.719094 3.956201 0.000000 15 H 7.261057 6.056971 3.669273 2.479196 0.000000 16 H 6.214831 4.728929 2.368538 3.082548 1.780385 17 H 6.214831 4.728929 2.368538 3.082548 1.780385 16 17 16 H 0.000000 17 H 1.759646 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718619 2.139306 0.000000 2 6 0 0.280283 1.681729 0.000000 3 6 0 0.000000 0.209486 0.000000 4 6 0 1.016616 -0.740968 0.000000 5 6 0 0.709194 -2.094177 0.000000 6 6 0 -0.616302 -2.502129 0.000000 7 6 0 -1.636055 -1.557428 0.000000 8 6 0 -1.329012 -0.208490 0.000000 9 1 0 -2.104061 0.545525 0.000000 10 1 0 -2.669151 -1.877415 0.000000 11 1 0 -0.855928 -3.557053 0.000000 12 1 0 1.503478 -2.827943 0.000000 13 1 0 2.052958 -0.431384 0.000000 14 8 0 -0.625682 2.480043 0.000000 15 1 0 1.739119 3.224443 0.000000 16 1 0 2.239488 1.759754 0.879823 17 1 0 2.239488 1.759754 -0.879823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7250174 1.2277770 0.9287116 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1434444977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 382 RedAO= T EigKep= 4.46D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 Initial guess from the checkpoint file: "/scratch/webmo-5066/567442/Gau-16860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001091 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.866347073 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0057 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 0.000028739 0.000000000 0.000010608 2 6 0.000057274 0.000000000 -0.000073019 3 6 0.000010892 0.000000000 -0.000021339 4 6 -0.000030354 0.000000000 0.000001144 5 6 -0.000011143 0.000000000 0.000041242 6 6 0.000001167 0.000000000 0.000017089 7 6 -0.000025058 0.000000000 0.000007851 8 6 -0.000021008 0.000000000 0.000005092 9 1 -0.000007646 0.000000000 -0.000016723 10 1 -0.000029783 0.000000000 0.000000600 11 1 -0.000024493 0.000000000 0.000017423 12 1 -0.000000148 0.000000000 0.000021882 13 1 0.000019255 0.000000000 0.000002740 14 8 -0.000034119 0.000000000 0.000013685 15 1 0.000028806 0.000000000 -0.000024703 16 1 0.000018809 0.000005215 -0.000001786 17 1 0.000018809 -0.000005215 -0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073019 RMS 0.000020228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048333 RMS 0.000011119 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 3.66D-06 DEPred=-1.82D-07 R=-2.01D+01 Trust test=-2.01D+01 RLast= 1.31D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00583 0.00676 0.00816 0.01676 0.02066 Eigenvalues --- 0.02099 0.02117 0.02121 0.02132 0.02139 Eigenvalues --- 0.02141 0.02158 0.07284 0.07398 0.13167 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16026 0.16105 0.20251 0.21906 0.22104 Eigenvalues --- 0.23701 0.24978 0.27429 0.30932 0.34068 Eigenvalues --- 0.34318 0.34515 0.34928 0.35099 0.35114 Eigenvalues --- 0.35183 0.35614 0.36558 0.41818 0.42743 Eigenvalues --- 0.45589 0.46225 0.46471 0.51277 0.81668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.52365149D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01906 0.02347 -0.06329 0.02076 Iteration 1 RMS(Cart)= 0.00010204 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85229 -0.00004 -0.00006 -0.00007 -0.00013 2.85216 R2 2.05098 -0.00001 0.00004 -0.00005 -0.00002 2.05096 R3 2.06097 0.00000 0.00001 -0.00001 0.00000 2.06097 R4 2.06097 0.00000 0.00001 -0.00001 0.00000 2.06097 R5 2.83210 -0.00004 -0.00007 0.00000 -0.00007 2.83203 R6 2.28186 0.00005 0.00006 0.00000 0.00006 2.28192 R7 2.62996 -0.00003 -0.00006 0.00000 -0.00006 2.62990 R8 2.63275 0.00000 -0.00002 0.00003 0.00001 2.63275 R9 2.62235 0.00000 -0.00003 0.00005 0.00001 2.62236 R10 2.04392 0.00000 0.00002 -0.00001 0.00001 2.04392 R11 2.62077 -0.00001 -0.00001 -0.00002 -0.00003 2.62075 R12 2.04344 0.00000 0.00001 -0.00001 0.00000 2.04344 R13 2.62689 0.00000 -0.00003 0.00003 0.00001 2.62690 R14 2.04430 -0.00001 0.00001 -0.00003 -0.00003 2.04427 R15 2.61432 -0.00001 -0.00002 0.00002 0.00000 2.61432 R16 2.04377 -0.00001 0.00001 -0.00003 -0.00002 2.04375 R17 2.04339 -0.00001 0.00001 -0.00004 -0.00004 2.04335 A1 1.89769 0.00001 0.00000 0.00008 0.00008 1.89777 A2 1.92795 -0.00001 -0.00005 -0.00004 -0.00009 1.92786 A3 1.92795 -0.00001 -0.00005 -0.00004 -0.00009 1.92786 A4 1.91658 0.00000 0.00001 -0.00002 0.00000 1.91657 A5 1.91658 0.00000 0.00001 -0.00002 0.00000 1.91657 A6 1.87715 0.00001 0.00007 0.00004 0.00011 1.87726 A7 2.06693 -0.00003 -0.00004 -0.00005 -0.00008 2.06684 A8 2.11127 0.00003 0.00004 0.00007 0.00010 2.11137 A9 2.10499 0.00000 0.00000 -0.00002 -0.00002 2.10497 A10 2.13445 -0.00001 0.00000 -0.00002 -0.00002 2.13443 A11 2.06363 0.00000 -0.00005 0.00004 -0.00002 2.06362 A12 2.08511 0.00001 0.00005 -0.00002 0.00003 2.08514 A13 2.09918 -0.00001 -0.00005 -0.00001 -0.00005 2.09913 A14 2.09953 0.00001 0.00004 0.00004 0.00008 2.09960 A15 2.08447 0.00000 0.00001 -0.00003 -0.00002 2.08445 A16 2.09276 0.00001 0.00003 0.00003 0.00006 2.09282 A17 2.09322 -0.00001 -0.00003 -0.00003 -0.00006 2.09316 A18 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A19 2.09581 -0.00001 -0.00001 -0.00002 -0.00003 2.09578 A20 2.09273 0.00000 0.00001 -0.00002 -0.00001 2.09272 A21 2.09465 0.00001 -0.00001 0.00005 0.00004 2.09469 A22 2.09420 0.00000 -0.00001 0.00000 -0.00001 2.09419 A23 2.09402 0.00000 0.00001 0.00000 0.00001 2.09403 A24 2.09497 0.00000 0.00000 -0.00001 0.00000 2.09497 A25 2.09931 0.00000 -0.00002 0.00001 0.00000 2.09931 A26 2.06524 0.00000 0.00002 -0.00002 0.00000 2.06524 A27 2.11863 0.00000 -0.00001 0.00001 0.00000 2.11864 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03734 0.00000 -0.00001 0.00000 -0.00001 -1.03735 D4 2.10425 0.00000 -0.00001 0.00000 -0.00001 2.10424 D5 1.03734 0.00000 0.00001 0.00000 0.00001 1.03735 D6 -2.10425 0.00000 0.00001 0.00000 0.00001 -2.10424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.288899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4987 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2075 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3877 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3869 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0813 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0818 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0815 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7297 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4635 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4635 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.8118 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.8118 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4263 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.9669 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.6069 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2947 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.2373 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2743 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.2941 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4315 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9062 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9328 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1611 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0809 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9046 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0145 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.989 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.9783 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0327 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2815 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.3297 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.3888 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.4352 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.5648 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.4352 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.5648 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009677 0.000000 0.009701 2 6 0 -0.002906 0.000000 1.519015 3 6 0 1.309089 0.000000 2.243394 4 6 0 2.528643 0.000000 1.572902 5 6 0 3.719068 0.000000 2.286044 6 6 0 3.694426 0.000000 3.672678 7 6 0 2.479364 0.000000 4.347941 8 6 0 1.292880 0.000000 3.636490 9 1 0 0.335167 0.000000 4.138512 10 1 0 2.462085 0.000000 5.429320 11 1 0 4.622458 0.000000 4.228593 12 1 0 4.663521 0.000000 1.759441 13 1 0 2.556820 0.000000 0.491675 14 8 0 -1.043447 0.000000 2.131676 15 1 0 -1.015237 0.000000 -0.347359 16 1 0 0.532434 0.879823 -0.367246 17 1 0 0.532434 -0.879823 -0.367246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.584155 1.498685 0.000000 4 C 2.964588 2.532122 1.391715 0.000000 5 C 4.352162 3.800188 2.410356 1.387690 0.000000 6 C 5.195649 4.278847 2.780770 2.401689 1.386853 7 C 4.991961 3.763573 2.408040 2.775476 2.405886 8 C 3.847103 2.482490 1.393189 2.405307 2.776706 9 H 4.141621 2.641223 2.130727 3.375454 3.857775 10 H 5.948661 4.622409 3.388144 3.856992 3.385291 11 H 6.251143 5.360579 3.862567 3.381827 2.142338 12 H 4.971906 4.672617 3.389162 2.143012 1.081342 13 H 2.592341 2.758192 2.150663 1.081595 2.137892 14 O 2.368934 1.207509 2.355187 3.615529 4.765016 15 H 1.085330 2.123245 3.480589 4.030693 5.417422 16 H 1.090620 2.149107 2.862294 2.919437 4.238948 17 H 1.090620 2.149107 2.862294 2.919437 4.238948 6 7 8 9 10 6 C 0.000000 7 C 1.390093 0.000000 8 C 2.401819 1.383440 0.000000 9 H 3.391404 2.154400 1.081314 0.000000 10 H 2.145800 1.081517 2.140393 2.487963 0.000000 11 H 1.081797 2.146415 3.381816 4.288237 2.471631 12 H 2.144673 3.386868 3.858048 4.939092 4.279525 13 H 3.378303 3.857044 3.389308 4.270265 4.938554 14 O 4.982181 4.161973 2.779008 2.434742 4.812817 15 H 6.192061 5.853040 4.604178 4.684723 6.742536 16 H 5.205120 5.176641 4.169205 4.595091 6.172343 17 H 5.205120 5.176641 4.169205 4.595091 6.172343 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 H 4.269827 2.458744 0.000000 14 O 6.041485 5.719094 3.956201 0.000000 15 H 7.261057 6.056971 3.669273 2.479196 0.000000 16 H 6.214831 4.728929 2.368538 3.082548 1.780385 17 H 6.214831 4.728929 2.368538 3.082548 1.780385 16 17 16 H 0.000000 17 H 1.759646 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718619 2.139306 0.000000 2 6 0 0.280283 1.681729 0.000000 3 6 0 0.000000 0.209486 0.000000 4 6 0 1.016616 -0.740968 0.000000 5 6 0 0.709194 -2.094177 0.000000 6 6 0 -0.616302 -2.502129 0.000000 7 6 0 -1.636055 -1.557428 0.000000 8 6 0 -1.329012 -0.208490 0.000000 9 1 0 -2.104061 0.545525 0.000000 10 1 0 -2.669151 -1.877415 0.000000 11 1 0 -0.855928 -3.557053 0.000000 12 1 0 1.503478 -2.827943 0.000000 13 1 0 2.052958 -0.431384 0.000000 14 8 0 -0.625682 2.480043 0.000000 15 1 0 1.739119 3.224443 0.000000 16 1 0 2.239488 1.759754 0.879823 17 1 0 2.239488 1.759754 -0.879823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7250174 1.2277770 0.9287116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (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 -- -19.61576 -10.63297 -10.55907 -10.55696 -10.55691 Alpha occ. eigenvalues -- -10.55422 -10.55237 -10.55122 -10.54211 -1.17225 Alpha occ. eigenvalues -- -0.97793 -0.88009 -0.85799 -0.83299 -0.72183 Alpha occ. eigenvalues -- -0.69999 -0.64007 -0.59784 -0.54673 -0.54093 Alpha occ. eigenvalues -- -0.52427 -0.52341 -0.50107 -0.49591 -0.46207 Alpha occ. eigenvalues -- -0.45725 -0.42969 -0.42718 -0.41159 -0.32856 Alpha occ. eigenvalues -- -0.32279 -0.31912 Alpha virt. eigenvalues -- -0.02645 0.01301 0.06558 0.07484 0.08347 Alpha virt. eigenvalues -- 0.10208 0.11875 0.13817 0.14181 0.14693 Alpha virt. eigenvalues -- 0.15588 0.19650 0.20115 0.24848 0.25261 Alpha virt. eigenvalues -- 0.26159 0.28054 0.29144 0.29799 0.29874 Alpha virt. eigenvalues -- 0.30865 0.31423 0.34530 0.35833 0.36205 Alpha virt. eigenvalues -- 0.38079 0.38569 0.41710 0.42249 0.42323 Alpha virt. eigenvalues -- 0.42850 0.43368 0.43736 0.44850 0.45535 Alpha virt. eigenvalues -- 0.46398 0.47304 0.48876 0.49256 0.49815 Alpha virt. eigenvalues -- 0.50842 0.51515 0.52356 0.52380 0.55320 Alpha virt. eigenvalues -- 0.56430 0.57218 0.58440 0.59699 0.59710 Alpha virt. eigenvalues -- 0.61323 0.64664 0.66614 0.68838 0.69599 Alpha virt. eigenvalues -- 0.70317 0.72057 0.73221 0.75010 0.76617 Alpha virt. eigenvalues -- 0.77506 0.77923 0.79773 0.80965 0.81442 Alpha virt. eigenvalues -- 0.82801 0.83303 0.86733 0.89012 0.89770 Alpha virt. eigenvalues -- 0.92021 0.93024 0.93481 0.94720 0.96218 Alpha virt. eigenvalues -- 0.98061 0.99600 1.00020 1.02181 1.04341 Alpha virt. eigenvalues -- 1.04401 1.06796 1.08237 1.09059 1.10529 Alpha virt. eigenvalues -- 1.11298 1.13772 1.15487 1.16764 1.17215 Alpha virt. eigenvalues -- 1.20439 1.21550 1.22890 1.23476 1.27525 Alpha virt. eigenvalues -- 1.28832 1.29082 1.29128 1.29710 1.32270 Alpha virt. eigenvalues -- 1.33300 1.34537 1.35002 1.38140 1.39509 Alpha virt. eigenvalues -- 1.39582 1.39596 1.41620 1.42769 1.44369 Alpha virt. eigenvalues -- 1.44612 1.46809 1.47787 1.50313 1.54413 Alpha virt. eigenvalues -- 1.55871 1.56532 1.56724 1.57510 1.63670 Alpha virt. eigenvalues -- 1.64555 1.75021 1.78555 1.82469 1.83101 Alpha virt. eigenvalues -- 1.89780 1.95631 1.96855 2.00375 2.03996 Alpha virt. eigenvalues -- 2.04359 2.05215 2.12025 2.13810 2.15646 Alpha virt. eigenvalues -- 2.17203 2.18910 2.21169 2.23413 2.25092 Alpha virt. eigenvalues -- 2.26355 2.29740 2.33144 2.34856 2.36820 Alpha virt. eigenvalues -- 2.40224 2.40396 2.42343 2.42387 2.46215 Alpha virt. eigenvalues -- 2.47273 2.48247 2.51525 2.53196 2.54347 Alpha virt. eigenvalues -- 2.55732 2.57816 2.60508 2.62473 2.64436 Alpha virt. eigenvalues -- 2.65225 2.66402 2.66569 2.67517 2.70817 Alpha virt. eigenvalues -- 2.74175 2.74344 2.74906 2.75421 2.77314 Alpha virt. eigenvalues -- 2.78227 2.80033 2.82004 2.83286 2.86332 Alpha virt. eigenvalues -- 2.86370 2.87394 2.87973 2.91348 2.91785 Alpha virt. eigenvalues -- 2.92483 2.94425 2.95545 2.96934 2.98870 Alpha virt. eigenvalues -- 3.00721 3.01066 3.01231 3.02181 3.03203 Alpha virt. eigenvalues -- 3.05242 3.05784 3.07171 3.07662 3.09641 Alpha virt. eigenvalues -- 3.09737 3.10192 3.12701 3.13239 3.15091 Alpha virt. eigenvalues -- 3.15741 3.16661 3.16899 3.18548 3.20341 Alpha virt. eigenvalues -- 3.23023 3.23304 3.26996 3.27287 3.28695 Alpha virt. eigenvalues -- 3.29997 3.31947 3.33501 3.33940 3.35492 Alpha virt. eigenvalues -- 3.35702 3.36060 3.36572 3.37928 3.41334 Alpha virt. eigenvalues -- 3.42035 3.42934 3.46533 3.49106 3.52711 Alpha virt. eigenvalues -- 3.54199 3.54880 3.55390 3.57239 3.58680 Alpha virt. eigenvalues -- 3.61385 3.64106 3.66224 3.69342 3.69849 Alpha virt. eigenvalues -- 3.72063 3.73154 3.75775 3.76540 3.77252 Alpha virt. eigenvalues -- 3.78046 3.78709 3.79288 3.79818 3.80913 Alpha virt. eigenvalues -- 3.81235 3.83100 3.85368 3.87341 3.89561 Alpha virt. eigenvalues -- 3.90751 3.93363 3.94773 3.96176 3.98075 Alpha virt. eigenvalues -- 3.99814 4.01814 4.02285 4.05044 4.05940 Alpha virt. eigenvalues -- 4.06779 4.08714 4.10037 4.10512 4.14368 Alpha virt. eigenvalues -- 4.14419 4.16698 4.19028 4.20028 4.20079 Alpha virt. eigenvalues -- 4.22837 4.24453 4.26225 4.27530 4.28289 Alpha virt. eigenvalues -- 4.29873 4.30430 4.31937 4.33419 4.35141 Alpha virt. eigenvalues -- 4.35334 4.39120 4.40843 4.47645 4.50064 Alpha virt. eigenvalues -- 4.57183 4.60549 4.62281 4.65223 4.65714 Alpha virt. eigenvalues -- 4.68294 4.72531 4.73757 4.74479 4.77678 Alpha virt. eigenvalues -- 4.79468 4.82561 4.87941 4.88567 4.93565 Alpha virt. eigenvalues -- 4.94349 4.95929 4.99632 5.00012 5.03645 Alpha virt. eigenvalues -- 5.04371 5.08379 5.11371 5.11456 5.13535 Alpha virt. eigenvalues -- 5.14129 5.20598 5.22915 5.25613 5.25971 Alpha virt. eigenvalues -- 5.27016 5.33664 5.34773 5.43787 5.51081 Alpha virt. eigenvalues -- 5.55616 5.59121 5.61117 5.65940 5.73713 Alpha virt. eigenvalues -- 5.76567 5.79621 5.85363 5.94018 5.96475 Alpha virt. eigenvalues -- 6.02765 6.21141 6.30456 6.31397 6.40351 Alpha virt. eigenvalues -- 6.51256 6.58775 6.85884 6.88357 7.05803 Alpha virt. eigenvalues -- 7.10449 8.89041 10.57965 12.22209 12.80486 Alpha virt. eigenvalues -- 12.93211 13.26100 13.59985 13.90284 15.58868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109129 0.377473 -0.151183 -0.016784 -0.001906 0.000027 2 C 0.377473 4.701082 0.028968 -0.021831 0.002857 -0.002210 3 C -0.151183 0.028968 5.920645 0.420763 -0.060534 -0.035744 4 C -0.016784 -0.021831 0.420763 4.994092 0.505928 -0.058165 5 C -0.001906 0.002857 -0.060534 0.505928 4.898374 0.497488 6 C 0.000027 -0.002210 -0.035744 -0.058165 0.497488 4.929145 7 C -0.000005 0.011336 -0.081175 -0.030475 -0.066792 0.478809 8 C 0.024076 -0.004405 0.267946 -0.075532 -0.024914 -0.058747 9 H 0.002102 -0.000151 -0.080774 0.003963 -0.000981 0.007044 10 H 0.000005 -0.000210 0.009023 -0.001277 0.006629 -0.053502 11 H -0.000001 0.000024 -0.001440 0.007695 -0.051369 0.436769 12 H 0.000017 0.000062 0.007977 -0.052699 0.438091 -0.050689 13 H 0.005146 -0.003592 -0.061091 0.425026 -0.033867 0.005690 14 O -0.089867 0.753240 -0.191068 0.004227 -0.000061 -0.000041 15 H 0.385245 -0.040102 0.015723 0.000113 0.000053 0.000005 16 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 17 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 7 8 9 10 11 12 1 C -0.000005 0.024076 0.002102 0.000005 -0.000001 0.000017 2 C 0.011336 -0.004405 -0.000151 -0.000210 0.000024 0.000062 3 C -0.081175 0.267946 -0.080774 0.009023 -0.001440 0.007977 4 C -0.030475 -0.075532 0.003963 -0.001277 0.007695 -0.052699 5 C -0.066792 -0.024914 -0.000981 0.006629 -0.051369 0.438091 6 C 0.478809 -0.058747 0.007044 -0.053502 0.436769 -0.050689 7 C 4.947357 0.483992 -0.035477 0.439414 -0.051973 0.006198 8 C 0.483992 5.066508 0.433242 -0.052992 0.007231 -0.001199 9 H -0.035477 0.433242 0.518433 -0.007615 -0.000208 0.000054 10 H 0.439414 -0.052992 -0.007615 0.562259 -0.007963 -0.000252 11 H -0.051973 0.007231 -0.000208 -0.007963 0.561461 -0.008074 12 H 0.006198 -0.001199 0.000054 -0.000252 -0.008074 0.567219 13 H -0.000586 0.004985 -0.000196 0.000066 -0.000290 -0.007668 14 O 0.003165 0.031037 0.021661 -0.000042 -0.000001 0.000005 15 H -0.000008 -0.001063 -0.000118 0.000000 0.000000 -0.000002 16 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 17 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 13 14 15 16 17 1 C 0.005146 -0.089867 0.385245 0.383924 0.383924 2 C -0.003592 0.753240 -0.040102 -0.044995 -0.044995 3 C -0.061091 -0.191068 0.015723 0.013881 0.013881 4 C 0.425026 0.004227 0.000113 -0.003107 -0.003107 5 C -0.033867 -0.000061 0.000053 0.000101 0.000101 6 C 0.005690 -0.000041 0.000005 0.000005 0.000005 7 C -0.000586 0.003165 -0.000008 -0.000050 -0.000050 8 C 0.004985 0.031037 -0.001063 -0.001706 -0.001706 9 H -0.000196 0.021661 -0.000118 -0.000133 -0.000133 10 H 0.000066 -0.000042 0.000000 0.000001 0.000001 11 H -0.000290 -0.000001 0.000000 0.000001 0.000001 12 H -0.007668 0.000005 -0.000002 -0.000008 -0.000008 13 H 0.550955 0.000190 0.000009 -0.002300 -0.002300 14 O 0.000190 7.768449 0.008427 0.002157 0.002157 15 H 0.000009 0.008427 0.531291 -0.019399 -0.019399 16 H -0.002300 0.002157 -0.019399 0.583408 -0.043658 17 H -0.002300 0.002157 -0.019399 -0.043658 0.583408 Mulliken charges: 1 1 C -0.411322 2 C 0.287450 3 C -0.035798 4 C -0.098828 5 C -0.109197 6 C -0.095891 7 C -0.103682 8 C -0.096752 9 H 0.139285 10 H 0.106455 11 H 0.108138 12 H 0.100974 13 H 0.119823 14 O -0.313636 15 H 0.139225 16 H 0.131877 17 H 0.131877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008343 2 C 0.287450 3 C -0.035798 4 C 0.020995 5 C -0.008223 6 C 0.012247 7 C 0.002774 8 C 0.042534 14 O -0.313636 Electronic spatial extent (au): = 1223.7062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8460 Y= -2.4109 Z= 0.0000 Tot= 3.0365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1697 YY= -54.3310 ZZ= -55.5535 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1817 YY= -1.9796 ZZ= -3.2021 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7745 YYY= -24.7658 ZZZ= 0.0000 XYY= 10.6478 XXY= -1.1388 XXZ= 0.0000 XZZ= 1.7365 YZZ= 9.4093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.1342 YYYY= -1069.4668 ZZZZ= -67.1341 XXXY= -96.9584 XXXZ= 0.0000 YYYX= -64.8964 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -247.8954 XXZZ= -97.1173 YYZZ= -203.0282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.4666 N-N= 4.031434444977D+02 E-N=-1.701280357674D+03 KE= 3.826720558755D+02 Symmetry A' KE= 3.707588165269D+02 Symmetry A" KE= 1.191323934858D+01 B after Tr= 0.000629 0.000000 0.002333 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50936661 B2=1.4986851 B3=1.39171486 B4=1.38769023 B5=1.38685335 B6=1.39009254 B7=1.3931895 B8=1.08131383 B9=1.08151699 B10=1.08179695 B11=1.08134215 B12=1.08159475 B13=1.207509 B14=1.08533033 B15=1.09062006 B16=1.09062006 A1=118.42629024 A2=122.29469226 A3=120.27434651 A4=119.9061982 A5=120.08094558 A6=119.46799067 A7=118.32970285 A8=120.03274323 A9=119.90458174 A10=120.1610503 A11=119.43152148 A12=120.96685928 A13=108.72966122 A14=110.46351495 A15=110.46351495 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.43524577 D14=59.43524577 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\CC-pVTZ\C8H8O1\BESSELMAN\26-May-2016 \0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\C8H8O acetophenone\\0 ,1\C,0.0098444457,0.,0.0095921686\C,-0.002739092,0.,1.5189063224\C,1.3 092563743,0.,2.2432853074\C,2.5288097307,0.,1.5727930605\C,3.719235492 1,0.,2.2859344821\C,3.6945931247,0.,3.6725688858\C,2.4795305388,0.,4.3 478319414\C,1.2930466091,0.,3.6363805017\H,0.335334297,0.,4.1384031296 \H,2.4622516668,0.,5.4292108962\H,4.6226249678,0.,4.2284839344\H,4.663 6878897,0.,1.7593316707\H,2.5569865774,0.,0.4915653974\O,-1.0432797691 ,0.,2.1315669904\H,-1.0150701364,0.,-0.347468073\H,0.5326008151,0.8798 22981,-0.3673553395\H,0.5326008151,-0.879822981,-0.3673553395\\Version =EM64L-G09RevD.01\State=1-A'\HF=-384.8663471\RMSD=4.932e-09\RMSF=2.023 e-05\Dipole=1.1273848,0.,-0.3951645\Quadrupole=-3.3475544,-2.3806712,5 .7282256,0.,1.6867662,0.\PG=CS [SG(C8H6O1),X(H2)]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 1 hours 32 minutes 40.3 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:16:22 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567442/Gau-16860.chk" ------------------ C8H8O acetophenone ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0096774159,0.,0.0097012975 C,0,-0.0029061218,0.,1.5190154513 C,0,1.3090893445,0.,2.2433944363 C,0,2.5286427009,0.,1.5729021894 C,0,3.7190684623,0.,2.286043611 C,0,3.6944260949,0.,3.6726780147 C,0,2.479363509,0.,4.3479410703 C,0,1.2928795793,0.,3.6364896306 H,0,0.3351672672,0.,4.1385122584 H,0,2.462084637,0.,5.4293200251 H,0,4.6224579379,0.,4.2285930633 H,0,4.6635208599,0.,1.7594407996 H,0,2.5568195475,0.,0.4916745263 O,0,-1.0434467989,0.,2.1316761193 H,0,-1.0152371663,0.,-0.3473589441 H,0,0.5324337853,0.879822981,-0.3672462106 H,0,0.5324337853,-0.879822981,-0.3672462106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4987 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2075 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3917 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3877 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0816 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3869 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0813 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3901 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0818 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3834 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.7297 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.4635 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.4635 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.8118 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.8118 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.553 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4263 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.9669 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.6069 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.2947 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.2373 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.468 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2743 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.2941 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.4315 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9062 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9328 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1611 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0809 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9046 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0145 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.989 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.9783 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.0327 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.2815 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.3297 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.3888 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.4352 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.5648 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.4352 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.5648 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009677 0.000000 0.009701 2 6 0 -0.002906 0.000000 1.519015 3 6 0 1.309089 0.000000 2.243394 4 6 0 2.528643 0.000000 1.572902 5 6 0 3.719068 0.000000 2.286044 6 6 0 3.694426 0.000000 3.672678 7 6 0 2.479364 0.000000 4.347941 8 6 0 1.292880 0.000000 3.636490 9 1 0 0.335167 0.000000 4.138512 10 1 0 2.462085 0.000000 5.429320 11 1 0 4.622458 0.000000 4.228593 12 1 0 4.663521 0.000000 1.759441 13 1 0 2.556820 0.000000 0.491675 14 8 0 -1.043447 0.000000 2.131676 15 1 0 -1.015237 0.000000 -0.347359 16 1 0 0.532434 0.879823 -0.367246 17 1 0 0.532434 -0.879823 -0.367246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.584155 1.498685 0.000000 4 C 2.964588 2.532122 1.391715 0.000000 5 C 4.352162 3.800188 2.410356 1.387690 0.000000 6 C 5.195649 4.278847 2.780770 2.401689 1.386853 7 C 4.991961 3.763573 2.408040 2.775476 2.405886 8 C 3.847103 2.482490 1.393189 2.405307 2.776706 9 H 4.141621 2.641223 2.130727 3.375454 3.857775 10 H 5.948661 4.622409 3.388144 3.856992 3.385291 11 H 6.251143 5.360579 3.862567 3.381827 2.142338 12 H 4.971906 4.672617 3.389162 2.143012 1.081342 13 H 2.592341 2.758192 2.150663 1.081595 2.137892 14 O 2.368934 1.207509 2.355187 3.615529 4.765016 15 H 1.085330 2.123245 3.480589 4.030693 5.417422 16 H 1.090620 2.149107 2.862294 2.919437 4.238948 17 H 1.090620 2.149107 2.862294 2.919437 4.238948 6 7 8 9 10 6 C 0.000000 7 C 1.390093 0.000000 8 C 2.401819 1.383440 0.000000 9 H 3.391404 2.154400 1.081314 0.000000 10 H 2.145800 1.081517 2.140393 2.487963 0.000000 11 H 1.081797 2.146415 3.381816 4.288237 2.471631 12 H 2.144673 3.386868 3.858048 4.939092 4.279525 13 H 3.378303 3.857044 3.389308 4.270265 4.938554 14 O 4.982181 4.161973 2.779008 2.434742 4.812817 15 H 6.192061 5.853040 4.604178 4.684723 6.742536 16 H 5.205120 5.176641 4.169205 4.595091 6.172343 17 H 5.205120 5.176641 4.169205 4.595091 6.172343 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 H 4.269827 2.458744 0.000000 14 O 6.041485 5.719094 3.956201 0.000000 15 H 7.261057 6.056971 3.669273 2.479196 0.000000 16 H 6.214831 4.728929 2.368538 3.082548 1.780385 17 H 6.214831 4.728929 2.368538 3.082548 1.780385 16 17 16 H 0.000000 17 H 1.759646 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718619 2.139306 0.000000 2 6 0 0.280283 1.681729 0.000000 3 6 0 0.000000 0.209486 0.000000 4 6 0 1.016616 -0.740968 0.000000 5 6 0 0.709194 -2.094177 0.000000 6 6 0 -0.616302 -2.502129 0.000000 7 6 0 -1.636055 -1.557428 0.000000 8 6 0 -1.329012 -0.208490 0.000000 9 1 0 -2.104061 0.545525 0.000000 10 1 0 -2.669151 -1.877415 0.000000 11 1 0 -0.855928 -3.557053 0.000000 12 1 0 1.503478 -2.827943 0.000000 13 1 0 2.052958 -0.431384 0.000000 14 8 0 -0.625682 2.480043 0.000000 15 1 0 1.739119 3.224443 0.000000 16 1 0 2.239488 1.759754 0.879823 17 1 0 2.239488 1.759754 -0.879823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7250174 1.2277770 0.9287116 Standard basis: CC-pVTZ (5D, 7F) There are 297 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 254 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 382 basis functions, 604 primitive gaussians, 435 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1434444977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 382 RedAO= T EigKep= 4.46D-05 NBF= 254 128 NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 254 128 Initial guess from the checkpoint file: "/scratch/webmo-5066/567442/Gau-16860.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -384.866347073 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 382 NBasis= 382 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 382 NOA= 32 NOB= 32 NVA= 350 NVB= 350 **** Warning!!: The largest alpha MO coefficient is 0.35419913D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.20D-14 1.96D-09 XBig12= 8.17D+01 4.30D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.20D-14 1.96D-09 XBig12= 9.34D+00 4.86D-01. 51 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 1.90D-01 7.84D-02. 51 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 2.06D-03 4.85D-03. 51 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 1.18D-05 3.20D-04. 51 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 5.45D-08 2.89D-05. 36 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 2.36D-10 1.53D-06. 13 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 8.65D-13 1.09D-07. 3 vectors produced by pass 8 Test12= 2.20D-14 1.96D-09 XBig12= 4.53D-15 9.74D-09. 2 vectors produced by pass 9 Test12= 2.20D-14 1.96D-09 XBig12= 2.13D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 360 with 51 vectors. Isotropic polarizability for W= 0.000000 88.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (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 -- -19.61576 -10.63297 -10.55907 -10.55696 -10.55691 Alpha occ. eigenvalues -- -10.55422 -10.55237 -10.55122 -10.54211 -1.17225 Alpha occ. eigenvalues -- -0.97793 -0.88009 -0.85799 -0.83299 -0.72184 Alpha occ. eigenvalues -- -0.69999 -0.64007 -0.59784 -0.54673 -0.54093 Alpha occ. eigenvalues -- -0.52427 -0.52341 -0.50107 -0.49591 -0.46207 Alpha occ. eigenvalues -- -0.45725 -0.42969 -0.42718 -0.41159 -0.32856 Alpha occ. eigenvalues -- -0.32279 -0.31912 Alpha virt. eigenvalues -- -0.02645 0.01301 0.06558 0.07484 0.08347 Alpha virt. eigenvalues -- 0.10208 0.11875 0.13817 0.14181 0.14693 Alpha virt. eigenvalues -- 0.15588 0.19650 0.20115 0.24848 0.25261 Alpha virt. eigenvalues -- 0.26159 0.28054 0.29144 0.29799 0.29874 Alpha virt. eigenvalues -- 0.30865 0.31423 0.34530 0.35833 0.36205 Alpha virt. eigenvalues -- 0.38079 0.38569 0.41710 0.42249 0.42323 Alpha virt. eigenvalues -- 0.42850 0.43368 0.43736 0.44850 0.45535 Alpha virt. eigenvalues -- 0.46398 0.47304 0.48876 0.49256 0.49815 Alpha virt. eigenvalues -- 0.50842 0.51515 0.52356 0.52380 0.55320 Alpha virt. eigenvalues -- 0.56430 0.57218 0.58440 0.59699 0.59710 Alpha virt. eigenvalues -- 0.61323 0.64664 0.66614 0.68838 0.69599 Alpha virt. eigenvalues -- 0.70317 0.72057 0.73221 0.75010 0.76617 Alpha virt. eigenvalues -- 0.77506 0.77923 0.79773 0.80965 0.81442 Alpha virt. eigenvalues -- 0.82801 0.83303 0.86733 0.89012 0.89770 Alpha virt. eigenvalues -- 0.92021 0.93024 0.93481 0.94720 0.96218 Alpha virt. eigenvalues -- 0.98061 0.99600 1.00020 1.02181 1.04341 Alpha virt. eigenvalues -- 1.04401 1.06796 1.08237 1.09059 1.10529 Alpha virt. eigenvalues -- 1.11298 1.13772 1.15487 1.16764 1.17215 Alpha virt. eigenvalues -- 1.20439 1.21550 1.22890 1.23476 1.27525 Alpha virt. eigenvalues -- 1.28832 1.29082 1.29128 1.29710 1.32270 Alpha virt. eigenvalues -- 1.33300 1.34537 1.35002 1.38140 1.39509 Alpha virt. eigenvalues -- 1.39582 1.39596 1.41620 1.42769 1.44369 Alpha virt. eigenvalues -- 1.44612 1.46809 1.47787 1.50313 1.54413 Alpha virt. eigenvalues -- 1.55871 1.56532 1.56724 1.57510 1.63670 Alpha virt. eigenvalues -- 1.64555 1.75021 1.78555 1.82469 1.83101 Alpha virt. eigenvalues -- 1.89780 1.95631 1.96855 2.00375 2.03996 Alpha virt. eigenvalues -- 2.04359 2.05215 2.12025 2.13810 2.15646 Alpha virt. eigenvalues -- 2.17203 2.18910 2.21169 2.23413 2.25092 Alpha virt. eigenvalues -- 2.26355 2.29740 2.33144 2.34856 2.36820 Alpha virt. eigenvalues -- 2.40224 2.40396 2.42343 2.42387 2.46215 Alpha virt. eigenvalues -- 2.47273 2.48247 2.51525 2.53196 2.54347 Alpha virt. eigenvalues -- 2.55732 2.57816 2.60508 2.62473 2.64436 Alpha virt. eigenvalues -- 2.65225 2.66402 2.66569 2.67517 2.70817 Alpha virt. eigenvalues -- 2.74175 2.74344 2.74906 2.75421 2.77314 Alpha virt. eigenvalues -- 2.78227 2.80033 2.82004 2.83286 2.86332 Alpha virt. eigenvalues -- 2.86370 2.87394 2.87973 2.91348 2.91785 Alpha virt. eigenvalues -- 2.92483 2.94425 2.95545 2.96934 2.98870 Alpha virt. eigenvalues -- 3.00721 3.01066 3.01231 3.02181 3.03203 Alpha virt. eigenvalues -- 3.05242 3.05784 3.07171 3.07662 3.09641 Alpha virt. eigenvalues -- 3.09737 3.10192 3.12701 3.13239 3.15091 Alpha virt. eigenvalues -- 3.15741 3.16661 3.16899 3.18548 3.20341 Alpha virt. eigenvalues -- 3.23023 3.23304 3.26996 3.27287 3.28695 Alpha virt. eigenvalues -- 3.29997 3.31947 3.33501 3.33940 3.35492 Alpha virt. eigenvalues -- 3.35702 3.36060 3.36572 3.37928 3.41334 Alpha virt. eigenvalues -- 3.42035 3.42934 3.46533 3.49106 3.52711 Alpha virt. eigenvalues -- 3.54199 3.54880 3.55390 3.57239 3.58680 Alpha virt. eigenvalues -- 3.61385 3.64106 3.66224 3.69342 3.69849 Alpha virt. eigenvalues -- 3.72063 3.73154 3.75775 3.76540 3.77252 Alpha virt. eigenvalues -- 3.78046 3.78709 3.79288 3.79818 3.80913 Alpha virt. eigenvalues -- 3.81235 3.83100 3.85368 3.87341 3.89561 Alpha virt. eigenvalues -- 3.90751 3.93363 3.94773 3.96176 3.98075 Alpha virt. eigenvalues -- 3.99814 4.01814 4.02285 4.05044 4.05940 Alpha virt. eigenvalues -- 4.06779 4.08714 4.10037 4.10512 4.14368 Alpha virt. eigenvalues -- 4.14419 4.16698 4.19028 4.20028 4.20079 Alpha virt. eigenvalues -- 4.22837 4.24453 4.26225 4.27530 4.28289 Alpha virt. eigenvalues -- 4.29872 4.30430 4.31937 4.33419 4.35141 Alpha virt. eigenvalues -- 4.35334 4.39120 4.40843 4.47645 4.50064 Alpha virt. eigenvalues -- 4.57183 4.60549 4.62281 4.65223 4.65714 Alpha virt. eigenvalues -- 4.68294 4.72531 4.73757 4.74479 4.77678 Alpha virt. eigenvalues -- 4.79468 4.82561 4.87941 4.88567 4.93565 Alpha virt. eigenvalues -- 4.94349 4.95929 4.99632 5.00012 5.03645 Alpha virt. eigenvalues -- 5.04371 5.08379 5.11371 5.11455 5.13535 Alpha virt. eigenvalues -- 5.14129 5.20598 5.22915 5.25613 5.25971 Alpha virt. eigenvalues -- 5.27016 5.33664 5.34773 5.43787 5.51081 Alpha virt. eigenvalues -- 5.55616 5.59121 5.61117 5.65940 5.73713 Alpha virt. eigenvalues -- 5.76567 5.79621 5.85363 5.94018 5.96475 Alpha virt. eigenvalues -- 6.02765 6.21141 6.30456 6.31397 6.40351 Alpha virt. eigenvalues -- 6.51256 6.58775 6.85884 6.88357 7.05803 Alpha virt. eigenvalues -- 7.10449 8.89041 10.57965 12.22209 12.80486 Alpha virt. eigenvalues -- 12.93211 13.26100 13.59984 13.90284 15.58868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109129 0.377473 -0.151183 -0.016784 -0.001906 0.000027 2 C 0.377473 4.701081 0.028969 -0.021831 0.002857 -0.002210 3 C -0.151183 0.028969 5.920643 0.420763 -0.060534 -0.035744 4 C -0.016784 -0.021831 0.420763 4.994092 0.505928 -0.058165 5 C -0.001906 0.002857 -0.060534 0.505928 4.898371 0.497488 6 C 0.000027 -0.002210 -0.035744 -0.058165 0.497488 4.929146 7 C -0.000005 0.011336 -0.081175 -0.030475 -0.066792 0.478809 8 C 0.024076 -0.004406 0.267947 -0.075532 -0.024914 -0.058747 9 H 0.002102 -0.000151 -0.080774 0.003963 -0.000981 0.007044 10 H 0.000005 -0.000210 0.009023 -0.001277 0.006629 -0.053502 11 H -0.000001 0.000024 -0.001440 0.007695 -0.051369 0.436769 12 H 0.000017 0.000062 0.007977 -0.052699 0.438091 -0.050689 13 H 0.005146 -0.003592 -0.061091 0.425026 -0.033867 0.005690 14 O -0.089867 0.753240 -0.191068 0.004227 -0.000061 -0.000041 15 H 0.385245 -0.040102 0.015722 0.000113 0.000053 0.000005 16 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 17 H 0.383924 -0.044995 0.013881 -0.003107 0.000101 0.000005 7 8 9 10 11 12 1 C -0.000005 0.024076 0.002102 0.000005 -0.000001 0.000017 2 C 0.011336 -0.004406 -0.000151 -0.000210 0.000024 0.000062 3 C -0.081175 0.267947 -0.080774 0.009023 -0.001440 0.007977 4 C -0.030475 -0.075532 0.003963 -0.001277 0.007695 -0.052699 5 C -0.066792 -0.024914 -0.000981 0.006629 -0.051369 0.438091 6 C 0.478809 -0.058747 0.007044 -0.053502 0.436769 -0.050689 7 C 4.947358 0.483992 -0.035477 0.439414 -0.051973 0.006198 8 C 0.483992 5.066509 0.433242 -0.052992 0.007231 -0.001199 9 H -0.035477 0.433242 0.518433 -0.007615 -0.000208 0.000054 10 H 0.439414 -0.052992 -0.007615 0.562258 -0.007963 -0.000252 11 H -0.051973 0.007231 -0.000208 -0.007963 0.561461 -0.008074 12 H 0.006198 -0.001199 0.000054 -0.000252 -0.008074 0.567219 13 H -0.000586 0.004985 -0.000196 0.000066 -0.000290 -0.007668 14 O 0.003165 0.031037 0.021661 -0.000042 -0.000001 0.000005 15 H -0.000008 -0.001063 -0.000118 0.000000 0.000000 -0.000002 16 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 17 H -0.000050 -0.001706 -0.000133 0.000001 0.000001 -0.000008 13 14 15 16 17 1 C 0.005146 -0.089867 0.385245 0.383924 0.383924 2 C -0.003592 0.753240 -0.040102 -0.044995 -0.044995 3 C -0.061091 -0.191068 0.015722 0.013881 0.013881 4 C 0.425026 0.004227 0.000113 -0.003107 -0.003107 5 C -0.033867 -0.000061 0.000053 0.000101 0.000101 6 C 0.005690 -0.000041 0.000005 0.000005 0.000005 7 C -0.000586 0.003165 -0.000008 -0.000050 -0.000050 8 C 0.004985 0.031037 -0.001063 -0.001706 -0.001706 9 H -0.000196 0.021661 -0.000118 -0.000133 -0.000133 10 H 0.000066 -0.000042 0.000000 0.000001 0.000001 11 H -0.000290 -0.000001 0.000000 0.000001 0.000001 12 H -0.007668 0.000005 -0.000002 -0.000008 -0.000008 13 H 0.550955 0.000190 0.000009 -0.002300 -0.002300 14 O 0.000190 7.768449 0.008427 0.002157 0.002157 15 H 0.000009 0.008427 0.531291 -0.019399 -0.019399 16 H -0.002300 0.002157 -0.019399 0.583408 -0.043658 17 H -0.002300 0.002157 -0.019399 -0.043658 0.583408 Mulliken charges: 1 1 C -0.411323 2 C 0.287450 3 C -0.035797 4 C -0.098828 5 C -0.109195 6 C -0.095891 7 C -0.103682 8 C -0.096753 9 H 0.139285 10 H 0.106455 11 H 0.108138 12 H 0.100973 13 H 0.119823 14 O -0.313636 15 H 0.139226 16 H 0.131877 17 H 0.131877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008343 2 C 0.287450 3 C -0.035797 4 C 0.020995 5 C -0.008222 6 C 0.012247 7 C 0.002773 8 C 0.042532 14 O -0.313636 APT charges: 1 1 C -0.138945 2 C 0.978464 3 C -0.259515 4 C -0.013766 5 C -0.084608 6 C 0.001809 7 C -0.062275 8 C -0.028074 9 H 0.090747 10 H 0.038708 11 H 0.044517 12 H 0.044603 13 H 0.052788 14 O -0.743572 15 H 0.026342 16 H 0.026389 17 H 0.026389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059826 2 C 0.978464 3 C -0.259515 4 C 0.039022 5 C -0.040005 6 C 0.046325 7 C -0.023567 8 C 0.062673 14 O -0.743572 Electronic spatial extent (au): = 1223.7062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8460 Y= -2.4109 Z= 0.0000 Tot= 3.0365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1697 YY= -54.3310 ZZ= -55.5535 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1817 YY= -1.9796 ZZ= -3.2021 XY= 5.4388 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7744 YYY= -24.7658 ZZZ= 0.0000 XYY= 10.6478 XXY= -1.1388 XXZ= 0.0000 XZZ= 1.7365 YZZ= 9.4093 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.1341 YYYY= -1069.4667 ZZZZ= -67.1341 XXXY= -96.9584 XXXZ= 0.0000 YYYX= -64.8964 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -247.8954 XXZZ= -97.1173 YYZZ= -203.0282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.4666 N-N= 4.031434444977D+02 E-N=-1.701280364903D+03 KE= 3.826720589014D+02 Symmetry A' KE= 3.707588189648D+02 Symmetry A" KE= 1.191323993661D+01 Exact polarizability: 99.209 5.066 118.078 0.000 0.000 49.392 Approx polarizability: 132.315 -3.606 143.731 0.000 0.000 69.254 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 --- -17.1515 -0.0010 -0.0008 -0.0004 5.9378 19.3652 Low frequencies --- 60.5306 157.1508 196.9631 Diagonal vibrational polarizability: 3.2330742 8.8851807 31.4318372 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 -- 60.3918 157.1312 196.9631 Red. masses -- 4.0649 4.2269 1.0428 Frc consts -- 0.0087 0.0615 0.0238 IR Inten -- 3.5780 0.0002 0.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.00 0.00 -0.12 0.00 0.00 -0.01 2 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 0.02 4 6 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 0.03 5 6 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.02 6 6 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 0.00 7 6 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.01 8 6 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.24 0.00 0.00 0.30 0.00 0.00 -0.01 10 1 0.00 0.00 0.30 0.00 0.00 -0.14 0.00 0.00 -0.03 11 1 0.00 0.00 0.02 0.00 0.00 -0.53 0.00 0.00 -0.01 12 1 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 0.02 13 1 0.00 0.00 -0.26 0.00 0.00 0.30 0.00 0.00 0.02 14 8 0.00 0.00 -0.28 0.00 0.00 -0.17 0.00 0.00 -0.03 15 1 0.00 0.00 0.42 0.00 0.00 -0.36 0.00 0.00 0.51 16 1 -0.15 -0.12 0.32 0.06 0.18 -0.08 0.22 -0.45 -0.34 17 1 0.15 0.12 0.32 -0.06 -0.18 -0.08 -0.22 0.45 -0.34 4 5 6 A' A' A" Frequencies -- 228.5693 371.1921 413.1608 Red. masses -- 4.0013 4.2517 2.8522 Frc consts -- 0.1232 0.3452 0.2869 IR Inten -- 5.2599 0.7728 0.1245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.26 0.00 0.05 0.29 0.00 0.00 0.00 -0.01 2 6 0.04 -0.02 0.00 0.08 0.08 0.00 0.00 0.00 0.07 3 6 0.17 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.07 4 6 0.09 -0.14 0.00 -0.11 -0.06 0.00 0.00 0.00 0.16 5 6 -0.07 -0.11 0.00 -0.06 -0.09 0.00 0.00 0.00 -0.22 6 6 -0.12 0.03 0.00 -0.03 -0.19 0.00 0.00 0.00 0.06 7 6 -0.02 0.12 0.00 -0.02 -0.17 0.00 0.00 0.00 0.16 8 6 0.14 0.08 0.00 -0.05 -0.13 0.00 0.00 0.00 -0.23 9 1 0.23 0.17 0.00 -0.14 -0.22 0.00 0.00 0.00 -0.54 10 1 -0.06 0.25 0.00 -0.02 -0.16 0.00 0.00 0.00 0.33 11 1 -0.23 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.12 12 1 -0.16 -0.21 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.51 13 1 0.13 -0.22 0.00 -0.11 -0.06 0.00 0.00 0.00 0.36 14 8 -0.11 -0.19 0.00 0.17 0.17 0.00 0.00 0.00 -0.02 15 1 -0.28 0.27 0.00 -0.25 0.30 0.00 0.00 0.00 -0.06 16 1 0.02 0.36 0.00 0.16 0.44 0.00 0.08 0.04 -0.04 17 1 0.02 0.36 0.00 0.16 0.44 0.00 -0.08 -0.04 -0.04 7 8 9 A" A' A" Frequencies -- 433.3027 466.5777 601.9877 Red. masses -- 3.2507 4.5541 2.3020 Frc consts -- 0.3596 0.5841 0.4915 IR Inten -- 0.2687 0.7984 14.0275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.10 -0.09 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.19 -0.14 0.21 0.00 0.00 0.00 0.25 3 6 0.00 0.00 0.24 0.14 0.05 0.00 0.00 0.00 -0.14 4 6 0.00 0.00 -0.16 0.07 -0.13 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.06 -0.04 -0.14 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.20 -0.06 -0.13 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 -0.18 0.08 -0.01 0.00 0.00 0.00 0.07 8 6 0.00 0.00 -0.02 0.20 -0.02 0.00 0.00 0.00 -0.05 9 1 0.00 0.00 -0.14 0.19 -0.02 0.00 0.00 0.00 0.17 10 1 0.00 0.00 -0.45 0.03 0.15 0.00 0.00 0.00 0.33 11 1 0.00 0.00 0.43 -0.14 -0.11 0.00 0.00 0.00 -0.05 12 1 0.00 0.00 -0.16 -0.06 -0.16 0.00 0.00 0.00 0.34 13 1 0.00 0.00 -0.44 0.13 -0.32 0.00 0.00 0.00 0.13 14 8 0.00 0.00 -0.08 -0.10 0.27 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.22 0.35 -0.10 0.00 0.00 0.00 -0.29 16 1 0.20 0.14 -0.07 -0.25 -0.33 -0.01 0.45 0.20 -0.15 17 1 -0.20 -0.14 -0.07 -0.25 -0.33 0.01 -0.45 -0.20 -0.15 10 11 12 A' A' A" Frequencies -- 602.1410 630.8677 718.0765 Red. masses -- 4.4224 6.3479 1.8062 Frc consts -- 0.9447 1.4885 0.5487 IR Inten -- 27.8334 1.0163 38.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.08 0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.15 0.00 0.13 -0.04 0.00 0.00 0.00 0.11 4 6 -0.12 0.08 0.00 0.28 0.17 0.00 0.00 0.00 -0.08 5 6 -0.11 0.06 0.00 -0.16 0.29 0.00 0.00 0.00 0.15 6 6 -0.03 -0.14 0.00 -0.14 0.05 0.00 0.00 0.00 -0.08 7 6 0.04 -0.07 0.00 -0.30 -0.19 0.00 0.00 0.00 0.14 8 6 0.04 -0.04 0.00 0.15 -0.28 0.00 0.00 0.00 -0.08 9 1 -0.08 -0.17 0.00 0.28 -0.14 0.00 0.00 0.00 -0.51 10 1 0.01 0.03 0.00 -0.35 -0.03 0.00 0.00 0.00 -0.14 11 1 0.03 -0.15 0.00 0.27 -0.05 0.00 0.00 0.00 -0.59 12 1 -0.01 0.18 0.00 -0.30 0.15 0.00 0.00 0.00 -0.16 13 1 -0.09 -0.03 0.00 0.32 0.01 0.00 0.00 0.00 -0.52 14 8 -0.21 -0.17 0.00 0.04 0.03 0.00 0.00 0.00 0.00 15 1 0.71 0.04 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 16 1 0.17 -0.15 -0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 17 1 0.17 -0.15 0.01 0.00 0.02 0.00 0.02 0.01 0.01 13 14 15 A' A" A" Frequencies -- 751.3491 788.0683 880.6785 Red. masses -- 4.8704 1.6792 1.2518 Frc consts -- 1.6200 0.6144 0.5720 IR Inten -- 1.2519 35.7716 0.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 -0.05 0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.00 3 6 -0.04 -0.15 0.00 0.00 0.00 -0.17 0.00 0.00 0.02 4 6 0.16 -0.12 0.00 0.00 0.00 0.10 0.00 0.00 0.07 5 6 0.19 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.07 6 6 0.05 0.21 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 7 6 -0.22 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 8 6 -0.19 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 9 1 -0.07 0.10 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 1 -0.14 -0.33 0.00 0.00 0.00 -0.50 0.00 0.00 0.55 11 1 0.04 0.21 0.00 0.00 0.00 -0.43 0.00 0.00 0.08 12 1 -0.02 -0.37 0.00 0.00 0.00 -0.63 0.00 0.00 -0.46 13 1 0.12 0.03 0.00 0.00 0.00 -0.14 0.00 0.00 -0.47 14 8 -0.12 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.52 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 16 1 0.12 -0.05 -0.01 0.18 0.06 -0.05 -0.02 -0.01 0.01 17 1 0.12 -0.05 0.01 -0.18 -0.06 -0.05 0.02 0.01 0.01 16 17 18 A' A" A" Frequencies -- 968.4923 968.9163 1018.4300 Red. masses -- 2.0590 1.3598 1.3771 Frc consts -- 1.1379 0.7521 0.8416 IR Inten -- 22.7672 2.5101 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 2 6 -0.15 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.01 3 6 -0.03 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.01 4 6 0.03 0.01 0.00 0.00 0.00 -0.11 0.00 0.00 0.09 5 6 -0.02 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.11 6 6 -0.03 -0.02 0.00 0.00 0.00 0.09 0.00 0.00 0.05 7 6 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.06 8 6 0.05 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.09 9 1 0.06 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.48 10 1 0.04 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 11 1 -0.10 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 -0.29 12 1 -0.03 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.57 13 1 0.01 0.07 0.00 0.00 0.00 0.61 0.00 0.00 -0.47 14 8 -0.09 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.46 -0.08 0.00 0.00 0.00 0.10 0.00 0.00 0.00 16 1 0.42 0.38 0.05 -0.15 -0.04 0.04 -0.03 -0.01 0.01 17 1 0.42 0.38 -0.05 0.15 0.04 0.04 0.03 0.01 0.01 19 20 21 A' A" A" Frequencies -- 1024.7713 1040.7707 1054.5830 Red. masses -- 5.7828 1.3938 1.8521 Frc consts -- 3.5780 0.8895 1.2136 IR Inten -- 0.8274 0.2641 0.4513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.14 2 6 -0.01 -0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.20 3 6 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.08 4 6 0.38 0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 5 6 -0.09 0.06 0.00 0.00 0.00 0.05 0.00 0.00 0.02 6 6 -0.07 -0.32 0.00 0.00 0.00 -0.10 0.00 0.00 -0.03 7 6 0.10 0.01 0.00 0.00 0.00 0.11 0.00 0.00 0.05 8 6 -0.31 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 9 1 -0.38 0.18 0.00 0.00 0.00 0.30 0.00 0.00 0.34 10 1 0.13 -0.11 0.00 0.00 0.00 -0.60 0.00 0.00 -0.27 11 1 -0.06 -0.33 0.00 0.00 0.00 0.57 0.00 0.00 0.17 12 1 -0.15 -0.02 0.00 0.00 0.00 -0.30 0.00 0.00 -0.13 13 1 0.43 -0.06 0.00 0.00 0.00 0.04 0.00 0.00 0.20 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 15 1 0.15 0.02 0.00 0.00 0.00 0.12 0.00 0.00 -0.30 16 1 -0.04 -0.05 -0.01 -0.20 -0.05 0.05 0.50 0.11 -0.13 17 1 -0.04 -0.05 0.01 0.20 0.05 0.05 -0.50 -0.11 -0.13 22 23 24 A' A' A' Frequencies -- 1062.2874 1106.7520 1118.9672 Red. masses -- 2.4463 2.1180 1.5042 Frc consts -- 1.6265 1.5286 1.1096 IR Inten -- 5.7678 1.6223 7.0300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.03 -0.12 0.00 0.00 0.05 0.00 2 6 0.02 0.02 0.00 0.10 0.10 0.00 -0.02 -0.03 0.00 3 6 0.02 0.06 0.00 0.05 0.20 0.00 -0.05 -0.03 0.00 4 6 -0.01 0.07 0.00 0.07 0.03 0.00 0.05 0.09 0.00 5 6 0.18 -0.08 0.00 0.03 -0.10 0.00 0.05 -0.05 0.00 6 6 -0.03 -0.18 0.00 -0.01 0.04 0.00 -0.07 -0.01 0.00 7 6 -0.21 0.00 0.00 -0.03 -0.03 0.00 0.05 0.06 0.00 8 6 0.03 0.07 0.00 -0.05 -0.03 0.00 0.03 -0.10 0.00 9 1 0.29 0.36 0.00 -0.44 -0.43 0.00 -0.22 -0.37 0.00 10 1 -0.33 0.33 0.00 -0.01 -0.10 0.00 -0.06 0.42 0.00 11 1 0.01 -0.20 0.00 -0.14 0.07 0.00 -0.47 0.08 0.00 12 1 0.46 0.20 0.00 -0.17 -0.32 0.00 -0.03 -0.15 0.00 13 1 -0.08 0.33 0.00 0.11 -0.08 0.00 -0.07 0.49 0.00 14 8 -0.01 -0.01 0.00 -0.02 -0.04 0.00 0.02 -0.01 0.00 15 1 -0.15 -0.04 0.00 -0.52 -0.11 0.00 0.26 0.04 0.00 16 1 0.02 0.05 0.02 0.03 0.15 0.07 -0.05 -0.09 -0.03 17 1 0.02 0.05 -0.02 0.03 0.15 -0.07 -0.05 -0.09 0.03 25 26 27 A' A' A' Frequencies -- 1181.1017 1205.7092 1301.0328 Red. masses -- 1.1403 1.1350 3.0154 Frc consts -- 0.9372 0.9721 3.0073 IR Inten -- 0.7175 11.4988 151.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.08 0.00 2 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.18 -0.24 0.00 3 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.25 0.00 4 6 -0.01 0.00 0.00 0.01 -0.07 0.00 0.00 0.04 0.00 5 6 -0.04 -0.02 0.00 0.04 0.05 0.00 0.05 -0.06 0.00 6 6 0.07 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 7 6 -0.02 0.05 0.00 -0.02 0.03 0.00 -0.06 -0.05 0.00 8 6 -0.02 0.00 0.00 -0.03 -0.02 0.00 0.05 0.06 0.00 9 1 -0.14 -0.13 0.00 -0.32 -0.33 0.00 -0.06 -0.04 0.00 10 1 -0.16 0.50 0.00 -0.12 0.35 0.00 0.00 -0.24 0.00 11 1 0.71 -0.16 0.00 -0.03 0.02 0.00 0.06 -0.02 0.00 12 1 -0.26 -0.27 0.00 0.40 0.44 0.00 -0.16 -0.31 0.00 13 1 -0.04 0.07 0.00 0.15 -0.51 0.00 0.13 -0.37 0.00 14 8 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.00 0.00 15 1 0.02 0.00 0.00 0.01 0.01 0.00 0.54 0.07 0.00 16 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.23 -0.06 -0.19 17 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.23 -0.06 0.19 28 29 30 A' A' A' Frequencies -- 1336.7858 1350.9176 1391.9865 Red. masses -- 3.2901 1.6287 1.4458 Frc consts -- 3.4640 1.7513 1.6506 IR Inten -- 6.4492 1.0342 70.3714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 0.01 0.00 0.16 0.06 0.00 2 6 -0.04 -0.05 0.00 0.01 0.00 0.00 -0.06 -0.07 0.00 3 6 0.28 -0.05 0.00 -0.03 0.01 0.00 0.02 0.03 0.00 4 6 -0.06 0.12 0.00 -0.01 0.12 0.00 0.00 0.01 0.00 5 6 -0.14 -0.13 0.00 -0.02 -0.04 0.00 0.00 -0.02 0.00 6 6 0.13 -0.03 0.00 0.12 -0.02 0.00 -0.01 0.00 0.00 7 6 -0.08 0.17 0.00 0.01 0.05 0.00 -0.02 0.02 0.00 8 6 -0.09 -0.07 0.00 -0.08 -0.12 0.00 0.02 0.02 0.00 9 1 -0.21 -0.20 0.00 0.38 0.36 0.00 -0.08 -0.09 0.00 10 1 0.13 -0.53 0.00 -0.07 0.30 0.00 0.04 -0.16 0.00 11 1 -0.05 0.01 0.00 -0.34 0.09 0.00 0.09 -0.03 0.00 12 1 0.31 0.38 0.00 -0.13 -0.16 0.00 0.04 0.02 0.00 13 1 -0.11 0.27 0.00 0.20 -0.58 0.00 -0.01 0.04 0.00 14 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.19 -0.01 0.00 -0.12 0.01 0.00 -0.46 0.07 0.00 16 1 0.12 0.07 -0.05 -0.07 -0.05 0.03 -0.48 -0.25 0.23 17 1 0.12 0.07 0.05 -0.07 -0.05 -0.03 -0.48 -0.25 -0.23 31 32 33 A' A" A' Frequencies -- 1474.4927 1483.2926 1496.7153 Red. masses -- 1.0535 1.0463 2.3710 Frc consts -- 1.3495 1.3563 3.1294 IR Inten -- 8.7416 10.2808 18.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.17 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.15 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.14 -0.04 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.13 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 9 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.21 -0.06 0.00 10 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.21 0.32 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.64 0.14 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 -0.25 0.00 13 1 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.17 0.14 0.00 14 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 15 1 0.44 -0.05 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 16 1 -0.28 0.44 0.37 0.17 0.46 0.06 -0.02 -0.02 0.01 17 1 -0.28 0.44 -0.37 -0.17 -0.46 0.06 -0.02 -0.02 -0.01 34 35 36 A' A' A' Frequencies -- 1542.5739 1662.7702 1680.2438 Red. masses -- 2.3795 6.1574 5.9854 Frc consts -- 3.3360 10.0302 9.9560 IR Inten -- 1.0781 7.8055 15.1986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.05 0.00 0.00 -0.04 0.00 3 6 0.05 0.15 0.00 0.32 -0.06 0.00 0.01 0.22 0.00 4 6 0.08 -0.09 0.00 -0.18 0.13 0.00 0.04 -0.33 0.00 5 6 -0.13 -0.09 0.00 0.25 0.05 0.00 0.11 0.25 0.00 6 6 0.01 0.11 0.00 -0.37 0.06 0.00 0.00 -0.15 0.00 7 6 0.09 -0.14 0.00 0.18 -0.07 0.00 -0.02 0.31 0.00 8 6 -0.12 -0.04 0.00 -0.23 -0.09 0.00 -0.13 -0.28 0.00 9 1 0.23 0.35 0.00 0.09 0.26 0.00 0.32 0.17 0.00 10 1 -0.09 0.47 0.00 0.14 0.16 0.00 0.18 -0.29 0.00 11 1 0.05 0.13 0.00 0.46 -0.13 0.00 -0.07 -0.15 0.00 12 1 0.28 0.37 0.00 -0.04 -0.29 0.00 -0.27 -0.14 0.00 13 1 -0.08 0.47 0.00 -0.06 -0.30 0.00 -0.18 0.38 0.00 14 8 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 16 1 -0.01 -0.05 -0.01 -0.02 0.02 0.03 -0.01 -0.02 0.00 17 1 -0.01 -0.05 0.01 -0.02 0.02 -0.03 -0.01 -0.02 0.00 37 38 39 A' A' A" Frequencies -- 1823.4178 3055.9096 3124.4592 Red. masses -- 11.4420 1.0366 1.0997 Frc consts -- 22.4142 5.7034 6.3251 IR Inten -- 197.0518 1.2176 3.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.09 2 6 0.59 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 14 8 -0.38 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.01 0.00 0.00 0.42 0.00 0.00 0.00 0.02 16 1 -0.14 0.04 0.08 0.30 -0.22 0.52 -0.34 0.25 -0.56 17 1 -0.14 0.04 -0.08 0.30 -0.22 -0.52 0.34 -0.25 -0.56 40 41 42 A' A' A' Frequencies -- 3171.0308 3181.9009 3194.4454 Red. masses -- 1.1029 1.0882 1.0886 Frc consts -- 6.5341 6.4913 6.5447 IR Inten -- 6.1954 1.0713 3.4321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.05 0.00 0.02 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.05 0.00 9 1 0.00 0.00 0.00 0.07 -0.07 0.00 0.58 -0.55 0.00 10 1 0.00 0.00 0.00 -0.13 -0.04 0.00 -0.49 -0.15 0.00 11 1 0.00 0.00 0.00 0.07 0.33 0.00 0.05 0.20 0.00 12 1 0.02 -0.02 0.00 0.66 -0.61 0.00 -0.17 0.15 0.00 13 1 -0.03 -0.01 0.00 -0.21 -0.06 0.00 0.06 0.02 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.91 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 1 0.13 -0.09 0.24 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.13 -0.09 -0.24 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A' A' A' Frequencies -- 3204.5296 3215.2881 3218.7415 Red. masses -- 1.0925 1.0934 1.0972 Frc consts -- 6.6100 6.6597 6.6975 IR Inten -- 1.3406 12.4453 4.6192 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 -0.01 0.00 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 5 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 6 6 -0.02 -0.06 0.00 0.00 -0.03 0.00 -0.01 -0.05 0.00 7 6 0.03 0.02 0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 8 6 0.03 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 9 1 -0.38 0.36 0.00 0.14 -0.14 0.00 0.13 -0.13 0.00 10 1 -0.41 -0.13 0.00 0.46 0.14 0.00 0.52 0.16 0.00 11 1 0.15 0.67 0.00 0.07 0.33 0.00 0.11 0.50 0.00 12 1 -0.17 0.15 0.00 0.08 -0.08 0.00 -0.20 0.18 0.00 13 1 0.14 0.04 0.00 0.74 0.23 0.00 -0.55 -0.17 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 484.492021469.925941943.27416 X 0.24652 0.96914 0.00000 Y 0.96914 -0.24652 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) 0.17877 0.05892 0.04457 Rotational constants (GHZ): 3.72502 1.22778 0.92871 Zero-point vibrational energy 364632.4 (Joules/Mol) 87.14923 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.89 226.08 283.39 328.86 534.06 (Kelvin) 594.45 623.43 671.30 866.12 866.35 907.68 1033.15 1081.02 1133.85 1267.10 1393.44 1394.05 1465.29 1474.42 1497.44 1517.31 1528.39 1592.37 1609.94 1699.34 1734.74 1871.89 1923.33 1943.67 2002.76 2121.46 2134.12 2153.44 2219.42 2392.35 2417.49 2623.49 4396.77 4495.39 4562.40 4578.04 4596.09 4610.60 4626.08 4631.05 Zero-point correction= 0.138881 (Hartree/Particle) Thermal correction to Energy= 0.146591 Thermal correction to Enthalpy= 0.147536 Thermal correction to Gibbs Free Energy= 0.106290 Sum of electronic and zero-point Energies= -384.727466 Sum of electronic and thermal Energies= -384.719756 Sum of electronic and thermal Enthalpies= -384.718811 Sum of electronic and thermal Free Energies= -384.760057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.988 29.294 86.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.716 Vibrational 90.210 23.333 17.828 Vibration 1 0.597 1.973 4.444 Vibration 2 0.621 1.895 2.584 Vibration 3 0.636 1.844 2.161 Vibration 4 0.651 1.797 1.890 Vibration 5 0.743 1.531 1.075 Vibration 6 0.777 1.442 0.916 Vibration 7 0.794 1.398 0.848 Vibration 8 0.824 1.324 0.747 Vibration 9 0.960 1.028 0.446 Vibration 10 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.128799D-48 -48.890087 -112.573585 Total V=0 0.978735D+15 14.990665 34.517283 Vib (Bot) 0.591520D-62 -62.228031 -143.285335 Vib (Bot) 1 0.341923D+01 0.533928 1.229414 Vib (Bot) 2 0.128773D+01 0.109824 0.252880 Vib (Bot) 3 0.101352D+01 0.005831 0.013426 Vib (Bot) 4 0.862239D+00 -0.064372 -0.148223 Vib (Bot) 5 0.490072D+00 -0.309740 -0.713203 Vib (Bot) 6 0.427202D+00 -0.369367 -0.850499 Vib (Bot) 7 0.401080D+00 -0.396769 -0.913595 Vib (Bot) 8 0.362554D+00 -0.440627 -1.014581 Vib (Bot) 9 0.247537D+00 -0.606359 -1.396194 Vib (Bot) 10 0.247435D+00 -0.606539 -1.396607 Vib (V=0) 0.449492D+02 1.652722 3.805532 Vib (V=0) 1 0.395559D+01 0.597211 1.375130 Vib (V=0) 2 0.188139D+01 0.274479 0.632012 Vib (V=0) 3 0.163014D+01 0.212225 0.488665 Vib (V=0) 4 0.149672D+01 0.175141 0.403278 Vib (V=0) 5 0.120012D+01 0.079225 0.182423 Vib (V=0) 6 0.115765D+01 0.063577 0.146391 Vib (V=0) 7 0.114099D+01 0.057281 0.131894 Vib (V=0) 8 0.111761D+01 0.048291 0.111195 Vib (V=0) 9 0.105792D+01 0.024453 0.056305 Vib (V=0) 10 0.105787D+01 0.024434 0.056262 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.421119D+06 5.624404 12.950670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028771 0.000000000 0.000010655 2 6 0.000057445 0.000000000 -0.000073107 3 6 0.000010910 0.000000000 -0.000021418 4 6 -0.000030201 0.000000000 0.000001138 5 6 -0.000011123 0.000000000 0.000041205 6 6 0.000001240 0.000000000 0.000016872 7 6 -0.000024980 0.000000000 0.000007889 8 6 -0.000021011 0.000000000 0.000004967 9 1 -0.000007772 0.000000000 -0.000016638 10 1 -0.000029814 0.000000000 0.000000682 11 1 -0.000024520 0.000000000 0.000017459 12 1 -0.000000300 0.000000000 0.000021979 13 1 0.000019223 0.000000000 0.000002836 14 8 -0.000034240 0.000000000 0.000013758 15 1 0.000028772 0.000000000 -0.000024715 16 1 0.000018801 0.000005203 -0.000001781 17 1 0.000018801 -0.000005203 -0.000001781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073107 RMS 0.000020243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048476 RMS 0.000011125 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 --- 0.00177 0.00602 0.01635 0.01756 0.01852 Eigenvalues --- 0.02205 0.02465 0.02602 0.02784 0.02900 Eigenvalues --- 0.02938 0.03491 0.05438 0.05527 0.10710 Eigenvalues --- 0.11097 0.11538 0.12073 0.12253 0.12474 Eigenvalues --- 0.12947 0.13045 0.18571 0.19137 0.19521 Eigenvalues --- 0.20459 0.22227 0.26256 0.28625 0.33491 Eigenvalues --- 0.34006 0.34511 0.34952 0.35448 0.35829 Eigenvalues --- 0.36219 0.36375 0.36908 0.37875 0.43127 Eigenvalues --- 0.44329 0.48645 0.48745 0.53069 0.88246 Angle between quadratic step and forces= 32.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85229 -0.00004 0.00000 -0.00015 -0.00015 2.85214 R2 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R3 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R4 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R5 2.83210 -0.00004 0.00000 -0.00008 -0.00008 2.83202 R6 2.28186 0.00005 0.00000 0.00007 0.00007 2.28193 R7 2.62996 -0.00003 0.00000 -0.00007 -0.00007 2.62989 R8 2.63275 0.00000 0.00000 0.00002 0.00002 2.63276 R9 2.62235 0.00000 0.00000 0.00002 0.00002 2.62237 R10 2.04392 0.00000 0.00000 0.00001 0.00001 2.04392 R11 2.62077 -0.00001 0.00000 -0.00004 -0.00004 2.62073 R12 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R13 2.62689 0.00000 0.00000 0.00002 0.00002 2.62691 R14 2.04430 -0.00001 0.00000 -0.00003 -0.00003 2.04427 R15 2.61432 -0.00001 0.00000 -0.00002 -0.00002 2.61430 R16 2.04377 -0.00001 0.00000 -0.00002 -0.00002 2.04376 R17 2.04339 -0.00001 0.00000 -0.00003 -0.00003 2.04336 A1 1.89769 0.00001 0.00000 0.00010 0.00010 1.89779 A2 1.92795 -0.00001 0.00000 -0.00009 -0.00009 1.92787 A3 1.92795 -0.00001 0.00000 -0.00009 -0.00009 1.92787 A4 1.91658 0.00000 0.00000 -0.00001 -0.00001 1.91656 A5 1.91658 0.00000 0.00000 -0.00001 -0.00001 1.91656 A6 1.87715 0.00001 0.00000 0.00009 0.00009 1.87725 A7 2.06693 -0.00003 0.00000 -0.00008 -0.00008 2.06685 A8 2.11127 0.00003 0.00000 0.00011 0.00011 2.11138 A9 2.10499 0.00000 0.00000 -0.00003 -0.00003 2.10496 A10 2.13445 -0.00001 0.00000 -0.00002 -0.00002 2.13443 A11 2.06363 0.00000 0.00000 -0.00001 -0.00001 2.06362 A12 2.08511 0.00001 0.00000 0.00003 0.00003 2.08514 A13 2.09918 -0.00001 0.00000 -0.00005 -0.00005 2.09913 A14 2.09953 0.00001 0.00000 0.00010 0.00010 2.09963 A15 2.08447 0.00000 0.00000 -0.00005 -0.00005 2.08443 A16 2.09276 0.00001 0.00000 0.00006 0.00006 2.09282 A17 2.09322 -0.00001 0.00000 -0.00007 -0.00007 2.09315 A18 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A19 2.09581 -0.00001 0.00000 -0.00003 -0.00003 2.09577 A20 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A21 2.09465 0.00001 0.00000 0.00005 0.00005 2.09469 A22 2.09420 0.00000 0.00000 -0.00001 -0.00001 2.09419 A23 2.09402 0.00000 0.00000 0.00002 0.00002 2.09403 A24 2.09497 0.00000 0.00000 -0.00001 -0.00001 2.09496 A25 2.09931 0.00000 0.00000 0.00001 0.00001 2.09931 A26 2.06524 0.00000 0.00000 -0.00001 -0.00001 2.06523 A27 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03734 0.00000 0.00000 0.00000 0.00000 -1.03734 D4 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 D5 1.03734 0.00000 0.00000 0.00000 0.00000 1.03734 D6 -2.10425 0.00000 0.00000 0.00000 0.00000 -2.10425 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.476554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4987 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2075 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3877 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3869 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0813 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0818 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0815 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7297 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4635 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4635 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.8118 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.8118 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4263 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.9669 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.6069 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2947 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.2373 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2743 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.2941 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4315 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9062 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9328 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1611 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0809 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9046 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0145 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.989 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.9783 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.0327 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.2815 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.3297 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.3888 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.4352 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.5648 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.4352 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.5648 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 2 hours 20 minutes 27.3 seconds. File lengths (MBytes): RWF= 193 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:51:31 2016.