Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10944. 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: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.84397 0.7256 0.10999 C 0.68083 1.41313 0.17998 C -0.62249 0.74955 0.00001 C -0.62249 -0.74955 0. C 0.68083 -1.41313 -0.17999 C 1.84397 -0.7256 -0.10999 H 2.79414 1.25289 0.19998 H 0.68114 2.50042 0.30997 H 0.68114 -2.50042 -0.30998 H 2.79414 -1.2529 -0.19999 C -1.74435 -1.50549 0.21997 H -2.74373 -1.08375 0.48994 C -1.74434 1.50549 -0.21996 H -1.67934 2.58963 -0.16996 H -1.67936 -2.58962 0.16997 H -2.74373 1.08376 -0.48993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.353 estimate D2E/DX2 ! ! R2 R(1,6) 1.4678 estimate D2E/DX2 ! ! R3 R(1,7) 1.0904 estimate D2E/DX2 ! ! R4 R(2,3) 1.4736 estimate D2E/DX2 ! ! R5 R(2,8) 1.095 estimate D2E/DX2 ! ! R6 R(3,4) 1.4991 estimate D2E/DX2 ! ! R7 R(3,13) 1.3705 estimate D2E/DX2 ! ! R8 R(4,5) 1.4736 estimate D2E/DX2 ! ! R9 R(4,11) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.353 estimate D2E/DX2 ! ! R11 R(5,9) 1.095 estimate D2E/DX2 ! ! R12 R(6,10) 1.0904 estimate D2E/DX2 ! ! R13 R(11,12) 1.1178 estimate D2E/DX2 ! ! R14 R(11,15) 1.0872 estimate D2E/DX2 ! ! R15 R(13,14) 1.0872 estimate D2E/DX2 ! ! R16 R(13,16) 1.1178 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6762 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9425 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.3728 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.683 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.6957 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.5089 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.7647 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.6829 estimate D2E/DX2 ! ! A9 A(4,3,13) 123.4743 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.7645 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.4742 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6832 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6831 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.5089 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.6957 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6761 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.3728 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9426 estimate D2E/DX2 ! ! A19 A(4,11,12) 124.2281 estimate D2E/DX2 ! ! A20 A(4,11,15) 119.5826 estimate D2E/DX2 ! ! A21 A(12,11,15) 116.1527 estimate D2E/DX2 ! ! A22 A(3,13,14) 119.5825 estimate D2E/DX2 ! ! A23 A(3,13,16) 124.228 estimate D2E/DX2 ! ! A24 A(14,13,16) 116.1528 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.8537 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -177.9047 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.0737 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 1.0228 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -3.3327 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 177.7338 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 177.7338 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -1.1997 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 11.4444 estimate D2E/DX2 ! ! D10 D(1,2,3,13) -165.4531 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -172.384 estimate D2E/DX2 ! ! D12 D(8,2,3,13) 10.7185 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -15.7245 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 161.044 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 161.044 estimate D2E/DX2 ! ! D16 D(13,3,4,11) -22.1875 estimate D2E/DX2 ! ! D17 D(2,3,13,14) -5.5368 estimate D2E/DX2 ! ! D18 D(2,3,13,16) 172.1717 estimate D2E/DX2 ! ! D19 D(4,3,13,14) 177.7844 estimate D2E/DX2 ! ! D20 D(4,3,13,16) -4.5071 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 11.4444 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -172.384 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -165.4532 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 10.7185 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -4.5071 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 177.7844 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 172.1718 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -5.5367 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -1.8537 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 177.0738 estimate D2E/DX2 ! ! D31 D(9,5,6,1) -177.9047 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 1.0227 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843972 0.725599 0.109986 2 6 0 0.680834 1.413132 0.179984 3 6 0 -0.622491 0.749549 0.000006 4 6 0 -0.622493 -0.749550 -0.000003 5 6 0 0.680833 -1.413133 -0.179986 6 6 0 1.843972 -0.725601 -0.109993 7 1 0 2.794138 1.252893 0.199975 8 1 0 0.681140 2.500417 0.309973 9 1 0 0.681138 -2.500418 -0.309976 10 1 0 2.794138 -1.252895 -0.199986 11 6 0 -1.744350 -1.505490 0.219966 12 1 0 -2.743730 -1.083754 0.489937 13 6 0 -1.744344 1.505494 -0.219960 14 1 0 -1.679344 2.589626 -0.169959 15 1 0 -1.679356 -2.589623 0.169966 16 1 0 -2.743726 1.083762 -0.489929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352957 0.000000 3 C 2.469030 1.473564 0.000000 4 C 2.876041 2.531452 1.499099 0.000000 5 C 2.451765 2.849097 2.531451 1.473565 0.000000 6 C 1.467778 2.451766 2.876040 2.469032 1.352957 7 H 1.090391 2.119465 3.459291 3.965241 3.423174 8 H 2.131233 1.095028 2.204784 3.515370 3.944101 9 H 3.454814 3.944101 3.515370 2.204785 1.095028 10 H 2.216605 3.423176 3.965241 3.459294 2.119466 11 C 4.226808 3.794927 2.528270 1.370545 2.459676 12 H 4.946224 4.249488 2.846171 2.202585 3.504985 13 C 3.686884 2.459670 1.370544 2.528271 3.794926 14 H 3.995838 2.660270 2.128781 3.506553 4.646786 15 H 4.838195 4.646789 3.506554 2.128783 2.660280 16 H 4.640598 3.504979 2.202583 2.846171 4.249489 6 7 8 9 10 6 C 0.000000 7 H 2.216604 0.000000 8 H 3.454814 2.456252 0.000000 9 H 2.131232 4.337299 5.039116 0.000000 10 H 1.090391 2.537507 4.337300 2.456253 0.000000 11 C 3.686890 5.311022 4.683844 2.674642 4.564870 12 H 4.640603 6.017639 4.960686 3.791638 5.583241 13 C 4.226806 4.564863 2.674635 4.683844 5.311019 14 H 4.838190 4.683561 2.410431 5.612489 5.897280 15 H 3.995847 5.897286 5.612491 2.410443 4.683573 16 H 4.946223 5.583235 3.791630 4.960688 6.017638 11 12 13 14 15 11 C 0.000000 12 H 1.117813 0.000000 13 C 3.042952 2.864774 0.000000 14 H 4.114151 3.880992 1.087229 0.000000 15 H 1.087230 1.871608 4.114152 5.190392 0.000000 16 H 2.864774 2.378710 1.117813 1.871608 3.880992 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843972 0.725767 -0.108866 2 6 0 -0.680834 1.413408 -0.177798 3 6 0 0.622491 0.749548 0.001155 4 6 0 0.622493 -0.749549 -0.001156 5 6 0 -0.680833 -1.413410 0.177797 6 6 0 -1.843972 -0.725771 0.108866 7 1 0 -2.794138 1.253200 -0.198041 8 1 0 -0.681141 2.500893 -0.306103 9 1 0 -0.681137 -2.500895 0.306104 10 1 0 -2.794138 -1.253205 0.198041 11 6 0 1.744351 -1.505147 -0.222293 12 1 0 2.743731 -1.082993 -0.491609 13 6 0 1.744343 1.505152 0.222294 14 1 0 1.679342 2.589360 0.173971 15 1 0 1.679358 -2.589356 -0.173971 16 1 0 2.743724 1.083003 0.491611 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0978505 2.3440843 1.3561909 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7212540610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.87D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760080. 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(RB3LYP) = -309.603061065 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0110 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20662 -10.20636 -10.19297 -10.19275 -10.19207 Alpha occ. eigenvalues -- -10.19197 -10.18990 -10.18990 -0.84870 -0.77125 Alpha occ. eigenvalues -- -0.76401 -0.69364 -0.63824 -0.58519 -0.55877 Alpha occ. eigenvalues -- -0.49524 -0.47293 -0.46326 -0.42129 -0.41260 Alpha occ. eigenvalues -- -0.40376 -0.38254 -0.36638 -0.34662 -0.33008 Alpha occ. eigenvalues -- -0.27928 -0.27578 -0.19073 Alpha virt. eigenvalues -- -0.06598 0.02553 0.04070 0.09961 0.11199 Alpha virt. eigenvalues -- 0.12136 0.15343 0.16110 0.16475 0.18146 Alpha virt. eigenvalues -- 0.18550 0.20057 0.23731 0.29266 0.32501 Alpha virt. eigenvalues -- 0.32535 0.34949 0.39407 0.47686 0.48451 Alpha virt. eigenvalues -- 0.50199 0.51363 0.51611 0.56555 0.56602 Alpha virt. eigenvalues -- 0.57139 0.58197 0.60349 0.62664 0.63102 Alpha virt. eigenvalues -- 0.64099 0.65880 0.66370 0.67388 0.68615 Alpha virt. eigenvalues -- 0.70729 0.80561 0.81753 0.82319 0.83160 Alpha virt. eigenvalues -- 0.84632 0.85228 0.90265 0.92947 0.93216 Alpha virt. eigenvalues -- 0.94171 0.96225 0.96565 1.03194 1.04930 Alpha virt. eigenvalues -- 1.08646 1.09823 1.13133 1.17906 1.18127 Alpha virt. eigenvalues -- 1.28557 1.29272 1.31455 1.36980 1.38414 Alpha virt. eigenvalues -- 1.47157 1.48833 1.50978 1.51211 1.56244 Alpha virt. eigenvalues -- 1.66041 1.70370 1.71568 1.72427 1.79578 Alpha virt. eigenvalues -- 1.84310 1.88497 1.90771 1.95317 1.95489 Alpha virt. eigenvalues -- 1.97659 2.05412 2.06557 2.12262 2.15607 Alpha virt. eigenvalues -- 2.17837 2.19129 2.26399 2.27639 2.31080 Alpha virt. eigenvalues -- 2.34020 2.36505 2.37033 2.46451 2.55275 Alpha virt. eigenvalues -- 2.58925 2.60414 2.66375 2.68094 2.77492 Alpha virt. eigenvalues -- 2.80324 2.82136 2.90525 3.13525 3.32489 Alpha virt. eigenvalues -- 4.04967 4.09213 4.11668 4.15585 4.17744 Alpha virt. eigenvalues -- 4.36597 4.40363 4.67609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904125 0.587332 -0.020090 -0.029713 -0.027007 0.437605 2 C 0.587332 5.015270 0.405395 -0.018224 -0.051287 -0.027007 3 C -0.020090 0.405395 4.648786 0.397996 -0.018223 -0.029713 4 C -0.029713 -0.018224 0.397996 4.648786 0.405394 -0.020090 5 C -0.027007 -0.051287 -0.018223 0.405394 5.015271 0.587332 6 C 0.437605 -0.027007 -0.029713 -0.020090 0.587332 4.904124 7 H 0.356541 -0.037863 0.003688 0.000619 0.004266 -0.041160 8 H -0.042307 0.354362 -0.040417 0.004106 0.000296 0.004391 9 H 0.004391 0.000296 0.004106 -0.040416 0.354361 -0.042308 10 H -0.041160 0.004266 0.000619 0.003688 -0.037863 0.356541 11 C -0.000264 0.009378 -0.060606 0.582650 -0.071483 0.006618 12 H 0.000009 -0.000038 -0.007483 -0.015909 0.004363 -0.000210 13 C 0.006618 -0.071482 0.582650 -0.060606 0.009378 -0.000264 14 H 0.000160 -0.007562 -0.023308 0.004335 -0.000183 0.000018 15 H 0.000018 -0.000183 0.004335 -0.023308 -0.007562 0.000160 16 H -0.000210 0.004363 -0.015909 -0.007483 -0.000038 0.000009 7 8 9 10 11 12 1 C 0.356541 -0.042307 0.004391 -0.041160 -0.000264 0.000009 2 C -0.037863 0.354362 0.000296 0.004266 0.009378 -0.000038 3 C 0.003688 -0.040417 0.004106 0.000619 -0.060606 -0.007483 4 C 0.000619 0.004106 -0.040416 0.003688 0.582650 -0.015909 5 C 0.004266 0.000296 0.354361 -0.037863 -0.071483 0.004363 6 C -0.041160 0.004391 -0.042308 0.356541 0.006618 -0.000210 7 H 0.592103 -0.006273 -0.000167 -0.004003 0.000006 0.000000 8 H -0.006273 0.596552 0.000016 -0.000167 -0.000116 -0.000007 9 H -0.000167 0.000016 0.596553 -0.006273 -0.008556 -0.000005 10 H -0.004003 -0.000167 -0.006273 0.592103 -0.000202 0.000002 11 C 0.000006 -0.000116 -0.008556 -0.000202 5.285438 0.346910 12 H 0.000000 -0.000007 -0.000005 0.000002 0.346910 0.554421 13 C -0.000202 -0.008556 -0.000116 0.000006 -0.026149 0.005655 14 H -0.000016 0.007088 0.000002 0.000000 0.000147 -0.000105 15 H 0.000000 0.000002 0.007088 -0.000016 0.352120 -0.038946 16 H 0.000002 -0.000005 -0.000007 0.000000 0.005655 0.003604 13 14 15 16 1 C 0.006618 0.000160 0.000018 -0.000210 2 C -0.071482 -0.007562 -0.000183 0.004363 3 C 0.582650 -0.023308 0.004335 -0.015909 4 C -0.060606 0.004335 -0.023308 -0.007483 5 C 0.009378 -0.000183 -0.007562 -0.000038 6 C -0.000264 0.000018 0.000160 0.000009 7 H -0.000202 -0.000016 0.000000 0.000002 8 H -0.008556 0.007088 0.000002 -0.000005 9 H -0.000116 0.000002 0.007088 -0.000007 10 H 0.000006 0.000000 -0.000016 0.000000 11 C -0.026149 0.000147 0.352120 0.005655 12 H 0.005655 -0.000105 -0.038946 0.003604 13 C 5.285438 0.352120 0.000147 0.346909 14 H 0.352120 0.561045 0.000003 -0.038946 15 H 0.000147 0.000003 0.561045 -0.000105 16 H 0.346909 -0.038946 -0.000105 0.554422 Mulliken charges: 1 1 C -0.136048 2 C -0.167014 3 C 0.168174 4 C 0.168174 5 C -0.167014 6 C -0.136047 7 H 0.132458 8 H 0.131036 9 H 0.131035 10 H 0.132459 11 C -0.421547 12 H 0.147739 13 C -0.421547 14 H 0.145201 15 H 0.145201 16 H 0.147739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003589 2 C -0.035978 3 C 0.168174 4 C 0.168174 5 C -0.035979 6 C -0.003588 11 C -0.128607 13 C -0.128607 Electronic spatial extent (au): = 895.2068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.0000 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3104 YY= -42.4333 ZZ= -51.5025 XY= 0.0000 XZ= 0.0000 YZ= -0.5740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1050 YY= 2.9821 ZZ= -6.0871 XY= 0.0000 XZ= 0.0000 YZ= -0.5740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0271 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6853 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0667 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.9640 YYYY= -467.8564 ZZZZ= -64.1294 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -4.8863 ZZZX= 0.0000 ZZZY= -0.7226 XXYY= -187.0081 XXZZ= -130.3628 YYZZ= -105.1751 XXYZ= 1.1978 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.217212540610D+02 E-N=-1.359430713831D+03 KE= 3.062232846050D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338079 -0.007126032 -0.000489604 2 6 -0.005779069 0.000277632 -0.000995393 3 6 -0.010076951 0.006629911 -0.001821126 4 6 -0.010076873 -0.006629761 0.001821192 5 6 -0.005780053 -0.000278215 0.000995475 6 6 0.000337592 0.007126265 0.000489692 7 1 -0.001705196 -0.002353933 -0.000226435 8 1 -0.000306049 -0.005171936 -0.000800579 9 1 -0.000306053 0.005171955 0.000800625 10 1 -0.001705463 0.002354013 0.000226441 11 6 -0.001305597 0.013887900 0.001799258 12 1 0.019673070 -0.005216512 -0.006161021 13 6 -0.001306756 -0.013888230 -0.001799429 14 1 -0.000836845 -0.000397812 -0.000308001 15 1 -0.000836714 0.000398190 0.000307956 16 1 0.019672878 0.005216566 0.006160950 ------------------------------------------------------------------- Cartesian Forces: Max 0.019673070 RMS 0.006196029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021044830 RMS 0.005451811 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00983 0.01368 0.01484 0.01696 0.01732 Eigenvalues --- 0.01948 0.01954 0.02103 0.02331 0.02478 Eigenvalues --- 0.02478 0.02483 0.02483 0.15965 0.15965 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22190 0.24111 0.24943 Eigenvalues --- 0.24969 0.31700 0.31787 0.31787 0.33994 Eigenvalues --- 0.34238 0.34238 0.34721 0.34767 0.34767 Eigenvalues --- 0.35135 0.35135 0.35642 0.50872 0.50872 Eigenvalues --- 0.51893 0.53526 RFO step: Lambda=-6.00299786D-03 EMin= 9.83477458D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03697089 RMS(Int)= 0.00057634 Iteration 2 RMS(Cart)= 0.00075357 RMS(Int)= 0.00002763 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55672 -0.00172 0.00000 -0.00326 -0.00325 2.55347 R2 2.77370 -0.01058 0.00000 -0.02926 -0.02925 2.74445 R3 2.06054 -0.00264 0.00000 -0.00747 -0.00747 2.05307 R4 2.78463 -0.00848 0.00000 -0.02343 -0.02344 2.76119 R5 2.06930 -0.00523 0.00000 -0.01501 -0.01501 2.05429 R6 2.83289 -0.00632 0.00000 -0.01873 -0.01874 2.81414 R7 2.58995 -0.02000 0.00000 -0.03886 -0.03886 2.55109 R8 2.78464 -0.00848 0.00000 -0.02344 -0.02344 2.76119 R9 2.58996 -0.02000 0.00000 -0.03886 -0.03886 2.55109 R10 2.55672 -0.00172 0.00000 -0.00326 -0.00325 2.55347 R11 2.06930 -0.00523 0.00000 -0.01501 -0.01501 2.05429 R12 2.06054 -0.00264 0.00000 -0.00747 -0.00747 2.05307 R13 2.11236 -0.02104 0.00000 -0.06498 -0.06498 2.04738 R14 2.05457 -0.00046 0.00000 -0.00129 -0.00129 2.05328 R15 2.05457 -0.00046 0.00000 -0.00129 -0.00129 2.05328 R16 2.11236 -0.02104 0.00000 -0.06498 -0.06498 2.04738 A1 2.10620 -0.00006 0.00000 -0.00025 -0.00027 2.10593 A2 2.09339 0.00129 0.00000 0.00772 0.00773 2.10112 A3 2.08345 -0.00123 0.00000 -0.00747 -0.00747 2.07598 A4 2.12377 -0.00022 0.00000 0.00006 0.00000 2.12377 A5 2.10654 0.00044 0.00000 0.00227 0.00228 2.10881 A6 2.05092 -0.00022 0.00000 -0.00175 -0.00175 2.04917 A7 2.03793 0.00033 0.00000 0.00289 0.00283 2.04075 A8 2.08886 0.00078 0.00000 0.00241 0.00243 2.09129 A9 2.15503 -0.00110 0.00000 -0.00499 -0.00496 2.15007 A10 2.03792 0.00033 0.00000 0.00289 0.00283 2.04075 A11 2.15503 -0.00110 0.00000 -0.00499 -0.00496 2.15007 A12 2.08887 0.00078 0.00000 0.00240 0.00242 2.09129 A13 2.12377 -0.00022 0.00000 0.00005 0.00000 2.12377 A14 2.05092 -0.00022 0.00000 -0.00175 -0.00175 2.04917 A15 2.10654 0.00044 0.00000 0.00227 0.00228 2.10881 A16 2.10619 -0.00006 0.00000 -0.00025 -0.00027 2.10593 A17 2.08345 -0.00123 0.00000 -0.00748 -0.00747 2.07598 A18 2.09339 0.00129 0.00000 0.00772 0.00773 2.10112 A19 2.16819 -0.00463 0.00000 -0.02766 -0.02774 2.14045 A20 2.08711 0.00320 0.00000 0.01950 0.01942 2.10653 A21 2.02725 0.00145 0.00000 0.00894 0.00886 2.03611 A22 2.08711 0.00320 0.00000 0.01950 0.01942 2.10653 A23 2.16819 -0.00463 0.00000 -0.02766 -0.02774 2.14045 A24 2.02725 0.00145 0.00000 0.00893 0.00886 2.03611 D1 -0.03235 0.00020 0.00000 0.00851 0.00851 -0.02384 D2 -3.10502 0.00000 0.00000 -0.00153 -0.00153 -3.10656 D3 3.09052 0.00016 0.00000 0.00783 0.00783 3.09835 D4 0.01785 -0.00005 0.00000 -0.00221 -0.00222 0.01563 D5 -0.05817 -0.00010 0.00000 -0.00232 -0.00233 -0.06049 D6 3.10204 -0.00008 0.00000 -0.00181 -0.00181 3.10023 D7 3.10204 -0.00008 0.00000 -0.00181 -0.00181 3.10023 D8 -0.02094 -0.00006 0.00000 -0.00130 -0.00130 -0.02224 D9 0.19974 -0.00038 0.00000 -0.01966 -0.01965 0.18010 D10 -2.88770 -0.00043 0.00000 -0.02560 -0.02561 -2.91331 D11 -3.00867 -0.00015 0.00000 -0.00978 -0.00978 -3.01845 D12 0.18707 -0.00021 0.00000 -0.01572 -0.01574 0.17133 D13 -0.27444 0.00035 0.00000 0.02401 0.02402 -0.25042 D14 2.81075 0.00048 0.00000 0.03046 0.03046 2.84121 D15 2.81075 0.00048 0.00000 0.03046 0.03046 2.84121 D16 -0.38724 0.00060 0.00000 0.03691 0.03691 -0.35034 D17 -0.09664 0.00018 0.00000 0.00727 0.00726 -0.08938 D18 3.00496 0.00093 0.00000 0.03158 0.03157 3.03653 D19 3.10292 0.00006 0.00000 0.00063 0.00063 3.10356 D20 -0.07866 0.00081 0.00000 0.02494 0.02495 -0.05372 D21 0.19974 -0.00038 0.00000 -0.01966 -0.01965 0.18010 D22 -3.00867 -0.00015 0.00000 -0.00978 -0.00978 -3.01845 D23 -2.88770 -0.00043 0.00000 -0.02560 -0.02561 -2.91331 D24 0.18707 -0.00021 0.00000 -0.01572 -0.01574 0.17133 D25 -0.07866 0.00081 0.00000 0.02494 0.02495 -0.05372 D26 3.10292 0.00006 0.00000 0.00063 0.00063 3.10356 D27 3.00496 0.00093 0.00000 0.03158 0.03157 3.03653 D28 -0.09663 0.00018 0.00000 0.00726 0.00726 -0.08938 D29 -0.03235 0.00020 0.00000 0.00851 0.00851 -0.02384 D30 3.09052 0.00016 0.00000 0.00783 0.00783 3.09835 D31 -3.10502 0.00000 0.00000 -0.00153 -0.00153 -3.10656 D32 0.01785 -0.00005 0.00000 -0.00221 -0.00222 0.01563 Item Value Threshold Converged? Maximum Force 0.021045 0.000450 NO RMS Force 0.005452 0.000300 NO Maximum Displacement 0.135887 0.001800 NO RMS Displacement 0.036744 0.001200 NO Predicted change in Energy=-3.083664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.833053 0.719118 0.100803 2 6 0 0.671248 1.406394 0.161653 3 6 0 -0.621307 0.744591 -0.000549 4 6 0 -0.621308 -0.744589 0.000551 5 6 0 0.671244 -1.406394 -0.161655 6 6 0 1.833052 -0.719121 -0.100809 7 1 0 2.783720 1.238361 0.184264 8 1 0 0.668808 2.487010 0.280025 9 1 0 0.668802 -2.487011 -0.280027 10 1 0 2.783717 -1.238365 -0.184274 11 6 0 -1.733767 -1.483442 0.197986 12 1 0 -2.697832 -1.040752 0.418029 13 6 0 -1.733764 1.483446 -0.197980 14 1 0 -1.693749 2.568429 -0.155618 15 1 0 -1.693754 -2.568425 0.155624 16 1 0 -2.697831 1.040759 -0.418021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351237 0.000000 3 C 2.456584 1.461160 0.000000 4 C 2.859437 2.514633 1.489180 0.000000 5 C 2.436491 2.831308 2.514633 1.461160 0.000000 6 C 1.452302 2.436491 2.859437 2.456584 1.351237 7 H 1.086437 2.119265 3.445601 3.944624 3.402490 8 H 2.124389 1.087083 2.186125 3.490807 3.918377 9 H 3.432168 3.918378 3.490807 2.186124 1.087083 10 H 2.194714 3.402490 3.944623 3.445601 2.119265 11 C 4.193200 3.759862 2.498222 1.349981 2.432973 12 H 4.871006 4.171924 2.770309 2.138680 3.438081 13 C 3.660008 2.432973 1.349981 2.498223 3.759863 14 H 3.990493 2.654090 2.121454 3.485773 4.625198 15 H 4.821755 4.625198 3.485772 2.121454 2.654091 16 H 4.571821 3.438081 2.138680 2.770311 4.171925 6 7 8 9 10 6 C 0.000000 7 H 2.194714 0.000000 8 H 3.432168 2.457875 0.000000 9 H 2.124389 4.308925 5.005451 0.000000 10 H 1.086437 2.503995 4.308925 2.457875 0.000000 11 C 3.660008 5.274095 4.641507 2.647259 4.540247 12 H 4.571821 5.941078 4.878362 3.730036 5.518079 13 C 4.193200 4.540247 2.647259 4.641507 5.274095 14 H 4.821754 4.683196 2.403765 5.581630 5.877091 15 H 3.990494 5.877092 5.581630 2.403766 4.683197 16 H 4.871006 5.518079 3.730036 4.878363 5.941078 11 12 13 14 15 11 C 0.000000 12 H 1.083427 0.000000 13 C 2.993195 2.771367 0.000000 14 H 4.067469 3.789914 1.086547 0.000000 15 H 1.086547 1.846839 4.067469 5.146275 0.000000 16 H 2.771367 2.243138 1.083427 1.846839 3.789914 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834614 0.719389 -0.098869 2 6 0 -0.672807 1.406824 -0.157865 3 6 0 0.619746 0.744585 0.002556 4 6 0 0.619746 -0.744586 -0.002556 5 6 0 -0.672807 -1.406824 0.157865 6 6 0 -1.834613 -0.719389 0.098869 7 1 0 -2.785279 1.238854 -0.180933 8 1 0 -0.670366 2.487755 -0.273326 9 1 0 -0.670366 -2.487756 0.273326 10 1 0 -2.785279 -1.238855 0.180933 11 6 0 1.732205 -1.482905 -0.201978 12 1 0 2.696271 -1.039625 -0.420826 13 6 0 1.732205 1.482906 0.201978 14 1 0 1.692190 2.567999 0.162538 15 1 0 1.692191 -2.567999 -0.162538 16 1 0 2.696271 1.039627 0.420827 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1689140 2.3810760 1.3776138 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.5727195856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.31D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000718 0.000000 0.000001 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760080. 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(RB3LYP) = -309.605915962 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682233 -0.000573219 0.000144144 2 6 -0.000061890 0.000263762 -0.000026326 3 6 0.001405330 0.001622764 0.000321255 4 6 0.001405568 -0.001622316 -0.000321338 5 6 -0.000061900 -0.000263912 0.000026309 6 6 0.000682272 0.000573216 -0.000144140 7 1 0.000200507 0.000062344 0.000058760 8 1 0.000089359 0.000149101 -0.000149083 9 1 0.000089399 -0.000149054 0.000149092 10 1 0.000200563 -0.000062371 -0.000058761 11 6 -0.001175304 -0.002567986 -0.000369576 12 1 -0.000953580 0.000434438 0.000211723 13 6 -0.001174989 0.002567618 0.000369654 14 1 -0.000187023 -0.000097766 -0.000237785 15 1 -0.000187009 0.000097794 0.000237775 16 1 -0.000953536 -0.000434413 -0.000211703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567986 RMS 0.000792023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003712233 RMS 0.000749640 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-03 DEPred=-3.08D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9602D-01 Trust test= 9.26D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00977 0.01366 0.01477 0.01687 0.01732 Eigenvalues --- 0.01947 0.01960 0.02103 0.02333 0.02474 Eigenvalues --- 0.02478 0.02479 0.02492 0.15841 0.15974 Eigenvalues --- 0.15977 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16017 0.21999 0.22241 0.24174 0.24975 Eigenvalues --- 0.24977 0.30559 0.31787 0.33521 0.33984 Eigenvalues --- 0.34238 0.34311 0.34737 0.34767 0.34816 Eigenvalues --- 0.35131 0.35135 0.36090 0.50872 0.51872 Eigenvalues --- 0.53073 0.55066 RFO step: Lambda=-9.92691127D-05 EMin= 9.77367828D-03 Quartic linear search produced a step of -0.06436. Iteration 1 RMS(Cart)= 0.01315744 RMS(Int)= 0.00004266 Iteration 2 RMS(Cart)= 0.00006627 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55347 0.00093 0.00021 0.00125 0.00146 2.55493 R2 2.74445 -0.00014 0.00188 -0.00298 -0.00109 2.74337 R3 2.05307 0.00021 0.00048 -0.00002 0.00046 2.05353 R4 2.76119 0.00083 0.00151 0.00050 0.00201 2.76320 R5 2.05429 0.00013 0.00097 -0.00082 0.00015 2.05444 R6 2.81414 0.00371 0.00121 0.00958 0.01078 2.82492 R7 2.55109 0.00303 0.00250 0.00258 0.00508 2.55618 R8 2.76119 0.00083 0.00151 0.00050 0.00201 2.76320 R9 2.55109 0.00303 0.00250 0.00258 0.00509 2.55618 R10 2.55347 0.00093 0.00021 0.00125 0.00146 2.55493 R11 2.05429 0.00013 0.00097 -0.00082 0.00015 2.05444 R12 2.05307 0.00021 0.00048 -0.00002 0.00046 2.05353 R13 2.04738 0.00107 0.00418 -0.00197 0.00222 2.04960 R14 2.05328 -0.00011 0.00008 -0.00040 -0.00032 2.05295 R15 2.05328 -0.00011 0.00008 -0.00040 -0.00032 2.05295 R16 2.04738 0.00107 0.00418 -0.00197 0.00221 2.04960 A1 2.10593 0.00019 0.00002 0.00053 0.00054 2.10647 A2 2.10112 -0.00006 -0.00050 0.00059 0.00009 2.10121 A3 2.07598 -0.00013 0.00048 -0.00112 -0.00064 2.07534 A4 2.12377 0.00039 0.00000 0.00224 0.00222 2.12599 A5 2.10881 -0.00028 -0.00015 -0.00134 -0.00148 2.10733 A6 2.04917 -0.00012 0.00011 -0.00072 -0.00059 2.04858 A7 2.04075 -0.00057 -0.00018 -0.00077 -0.00099 2.03976 A8 2.09129 -0.00005 -0.00016 -0.00053 -0.00067 2.09062 A9 2.15007 0.00062 0.00032 0.00139 0.00173 2.15180 A10 2.04075 -0.00057 -0.00018 -0.00077 -0.00099 2.03976 A11 2.15007 0.00062 0.00032 0.00139 0.00173 2.15180 A12 2.09129 -0.00005 -0.00016 -0.00053 -0.00067 2.09062 A13 2.12377 0.00039 0.00000 0.00224 0.00222 2.12599 A14 2.04917 -0.00012 0.00011 -0.00072 -0.00059 2.04858 A15 2.10881 -0.00028 -0.00015 -0.00134 -0.00148 2.10733 A16 2.10593 0.00019 0.00002 0.00053 0.00054 2.10647 A17 2.07598 -0.00013 0.00048 -0.00112 -0.00064 2.07534 A18 2.10112 -0.00006 -0.00050 0.00059 0.00010 2.10121 A19 2.14045 -0.00015 0.00179 -0.00320 -0.00142 2.13903 A20 2.10653 0.00031 -0.00125 0.00337 0.00212 2.10865 A21 2.03611 -0.00016 -0.00057 -0.00020 -0.00077 2.03533 A22 2.10653 0.00031 -0.00125 0.00337 0.00212 2.10865 A23 2.14045 -0.00015 0.00179 -0.00320 -0.00142 2.13903 A24 2.03611 -0.00016 -0.00057 -0.00020 -0.00077 2.03533 D1 -0.02384 0.00002 -0.00055 0.00436 0.00382 -0.02002 D2 -3.10656 0.00004 0.00010 0.00071 0.00081 -3.10575 D3 3.09835 -0.00001 -0.00050 0.00428 0.00379 3.10214 D4 0.01563 0.00001 0.00014 0.00063 0.00078 0.01641 D5 -0.06049 -0.00009 0.00015 0.00114 0.00130 -0.05919 D6 3.10023 -0.00006 0.00012 0.00119 0.00132 3.10155 D7 3.10023 -0.00006 0.00012 0.00119 0.00132 3.10155 D8 -0.02224 -0.00003 0.00008 0.00125 0.00135 -0.02090 D9 0.18010 -0.00011 0.00126 -0.01515 -0.01389 0.16620 D10 -2.91331 -0.00011 0.00165 -0.01707 -0.01543 -2.92874 D11 -3.01845 -0.00013 0.00063 -0.01164 -0.01101 -3.02946 D12 0.17133 -0.00013 0.00101 -0.01356 -0.01255 0.15879 D13 -0.25042 0.00021 -0.00155 0.02014 0.01858 -0.23184 D14 2.84121 0.00019 -0.00196 0.02207 0.02010 2.86131 D15 2.84121 0.00019 -0.00196 0.02207 0.02010 2.86131 D16 -0.35034 0.00016 -0.00238 0.02400 0.02162 -0.32872 D17 -0.08938 0.00015 -0.00047 0.00789 0.00742 -0.08196 D18 3.03653 -0.00001 -0.00203 0.00487 0.00284 3.03938 D19 3.10356 0.00019 -0.00004 0.00591 0.00587 3.10942 D20 -0.05372 0.00003 -0.00161 0.00289 0.00129 -0.05243 D21 0.18010 -0.00011 0.00126 -0.01515 -0.01389 0.16620 D22 -3.01845 -0.00013 0.00063 -0.01164 -0.01101 -3.02946 D23 -2.91331 -0.00011 0.00165 -0.01707 -0.01543 -2.92874 D24 0.17133 -0.00013 0.00101 -0.01356 -0.01255 0.15879 D25 -0.05372 0.00003 -0.00161 0.00289 0.00129 -0.05243 D26 3.10356 0.00019 -0.00004 0.00591 0.00587 3.10942 D27 3.03653 -0.00001 -0.00203 0.00487 0.00284 3.03938 D28 -0.08938 0.00015 -0.00047 0.00789 0.00742 -0.08196 D29 -0.02384 0.00002 -0.00055 0.00436 0.00382 -0.02002 D30 3.09835 -0.00001 -0.00050 0.00428 0.00379 3.10214 D31 -3.10656 0.00004 0.00010 0.00071 0.00081 -3.10575 D32 0.01563 0.00001 0.00014 0.00063 0.00078 0.01641 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.046706 0.001800 NO RMS Displacement 0.013162 0.001200 NO Predicted change in Energy=-5.920265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835939 0.719572 0.095351 2 6 0 0.673819 1.408202 0.151905 3 6 0 -0.621784 0.747442 0.000554 4 6 0 -0.621785 -0.747441 -0.000552 5 6 0 0.673815 -1.408203 -0.151908 6 6 0 1.835937 -0.719574 -0.095358 7 1 0 2.787160 1.239026 0.174211 8 1 0 0.673565 2.489833 0.261438 9 1 0 0.673559 -2.489833 -0.261440 10 1 0 2.787157 -1.239031 -0.174221 11 6 0 -1.737265 -1.490005 0.183909 12 1 0 -2.705053 -1.047409 0.393314 13 6 0 -1.737262 1.490009 -0.183903 14 1 0 -1.696206 2.574943 -0.145871 15 1 0 -1.696211 -2.574939 0.145877 16 1 0 -2.705053 1.047416 -0.393305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352011 0.000000 3 C 2.459708 1.462223 0.000000 4 C 2.863866 2.519648 1.494883 0.000000 5 C 2.437025 2.832744 2.519648 1.462223 0.000000 6 C 1.451727 2.437025 2.863866 2.459708 1.352011 7 H 1.086680 2.120219 3.448580 3.949367 3.402999 8 H 2.124270 1.087162 2.186758 3.496642 3.919890 9 H 3.432012 3.919890 3.496642 2.186758 1.087162 10 H 2.193994 3.402999 3.949367 3.448580 2.120219 11 C 4.202125 3.770139 2.506808 1.352672 2.435728 12 H 4.881763 4.183907 2.777726 2.141289 3.441539 13 C 3.665968 2.435728 1.352672 2.506808 3.770139 14 H 3.997079 2.658377 2.124990 3.494815 4.634921 15 H 4.830366 4.634921 3.494815 2.124990 2.658378 16 H 4.578959 3.441539 2.141289 2.777727 4.183908 6 7 8 9 10 6 C 0.000000 7 H 2.193994 0.000000 8 H 3.432012 2.457521 0.000000 9 H 2.124270 4.308305 5.007042 0.000000 10 H 1.086680 2.502433 4.308305 2.457521 0.000000 11 C 3.665968 5.283760 4.653731 2.647653 4.545507 12 H 4.578959 5.953167 4.893315 3.731529 5.524779 13 C 4.202124 4.545507 2.647652 4.653731 5.283760 14 H 4.830365 4.689104 2.406025 5.592951 5.886233 15 H 3.997079 5.886234 5.592951 2.406026 4.689104 16 H 4.881763 5.524779 3.731529 4.893315 5.953167 11 12 13 14 15 11 C 0.000000 12 H 1.084600 0.000000 13 C 3.002626 2.776381 0.000000 14 H 4.078510 3.798675 1.086377 0.000000 15 H 1.086377 1.847251 4.078510 5.158140 0.000000 16 H 2.776381 2.237646 1.084600 1.847251 3.798675 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837234 0.719842 -0.093299 2 6 0 -0.675113 1.408631 -0.147883 3 6 0 0.620488 0.747440 0.001582 4 6 0 0.620488 -0.747440 -0.001582 5 6 0 -0.675113 -1.408631 0.147883 6 6 0 -1.837234 -0.719842 0.093299 7 1 0 -2.788455 1.239521 -0.170675 8 1 0 -0.674858 2.490570 -0.254325 9 1 0 -0.674858 -2.490570 0.254325 10 1 0 -2.788454 -1.239522 0.170675 11 6 0 1.735967 -1.489475 -0.188162 12 1 0 2.703757 -1.046284 -0.396300 13 6 0 1.735967 1.489475 0.188162 14 1 0 1.694911 2.574514 0.153229 15 1 0 1.694912 -2.574514 -0.153229 16 1 0 2.703756 1.046285 0.396300 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1583486 2.3756324 1.3715415 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1296926882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.28D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000000 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760080. 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(RB3LYP) = -309.605989403 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054582 -0.000078667 -0.000028448 2 6 -0.000197128 -0.000337607 -0.000030626 3 6 0.000025890 0.000672303 -0.000143705 4 6 0.000025875 -0.000672246 0.000143709 5 6 -0.000197162 0.000337563 0.000030631 6 6 0.000054615 0.000078667 0.000028448 7 1 0.000001747 0.000074537 0.000001522 8 1 -0.000004670 0.000084064 -0.000042933 9 1 -0.000004665 -0.000084062 0.000042926 10 1 0.000001751 -0.000074533 -0.000001521 11 6 0.000354617 -0.000107517 -0.000241796 12 1 -0.000268421 0.000060620 -0.000049642 13 6 0.000354616 0.000107490 0.000241798 14 1 0.000033381 -0.000086765 -0.000055881 15 1 0.000033396 0.000086767 0.000055875 16 1 -0.000268424 -0.000060614 0.000049642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672303 RMS 0.000197615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451754 RMS 0.000113103 Search for a local minimum. Step number 3 out of a maximum of 82 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= -7.34D-05 DEPred=-5.92D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 8.3420D-01 1.7842D-01 Trust test= 1.24D+00 RLast= 5.95D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00645 0.01366 0.01473 0.01689 0.01731 Eigenvalues --- 0.01946 0.01964 0.02115 0.02334 0.02390 Eigenvalues --- 0.02478 0.02480 0.02523 0.15973 0.15977 Eigenvalues --- 0.15986 0.15998 0.16000 0.16000 0.16012 Eigenvalues --- 0.16161 0.21963 0.21999 0.24210 0.24784 Eigenvalues --- 0.24977 0.30854 0.31787 0.32469 0.33989 Eigenvalues --- 0.34235 0.34238 0.34762 0.34767 0.34920 Eigenvalues --- 0.35132 0.35135 0.36691 0.50872 0.51883 Eigenvalues --- 0.53225 0.62700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.46341538D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26240 -0.26240 Iteration 1 RMS(Cart)= 0.01441357 RMS(Int)= 0.00005795 Iteration 2 RMS(Cart)= 0.00008955 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55493 0.00001 0.00038 -0.00013 0.00026 2.55519 R2 2.74337 -0.00009 -0.00029 -0.00050 -0.00078 2.74259 R3 2.05353 0.00004 0.00012 0.00007 0.00019 2.05372 R4 2.76320 -0.00021 0.00053 -0.00095 -0.00043 2.76277 R5 2.05444 0.00008 0.00004 0.00022 0.00026 2.05470 R6 2.82492 0.00045 0.00283 0.00114 0.00396 2.82888 R7 2.55618 -0.00015 0.00133 -0.00088 0.00045 2.55663 R8 2.76320 -0.00021 0.00053 -0.00095 -0.00043 2.76277 R9 2.55618 -0.00015 0.00133 -0.00088 0.00045 2.55663 R10 2.55493 0.00001 0.00038 -0.00013 0.00026 2.55519 R11 2.05444 0.00008 0.00004 0.00022 0.00026 2.05470 R12 2.05353 0.00004 0.00012 0.00007 0.00019 2.05372 R13 2.04960 0.00025 0.00058 0.00058 0.00116 2.05076 R14 2.05295 -0.00009 -0.00008 -0.00030 -0.00039 2.05257 R15 2.05295 -0.00009 -0.00008 -0.00030 -0.00039 2.05257 R16 2.04960 0.00025 0.00058 0.00058 0.00116 2.05075 A1 2.10647 -0.00005 0.00014 -0.00026 -0.00013 2.10634 A2 2.10121 -0.00004 0.00002 -0.00036 -0.00033 2.10088 A3 2.07534 0.00009 -0.00017 0.00065 0.00049 2.07583 A4 2.12599 0.00017 0.00058 0.00122 0.00178 2.12778 A5 2.10733 -0.00007 -0.00039 -0.00045 -0.00083 2.10650 A6 2.04858 -0.00009 -0.00016 -0.00069 -0.00084 2.04774 A7 2.03976 -0.00011 -0.00026 0.00015 -0.00015 2.03961 A8 2.09062 -0.00008 -0.00018 -0.00059 -0.00075 2.08987 A9 2.15180 0.00019 0.00045 0.00063 0.00110 2.15290 A10 2.03976 -0.00011 -0.00026 0.00015 -0.00015 2.03961 A11 2.15180 0.00019 0.00045 0.00063 0.00110 2.15290 A12 2.09062 -0.00008 -0.00018 -0.00059 -0.00075 2.08987 A13 2.12599 0.00017 0.00058 0.00122 0.00178 2.12778 A14 2.04858 -0.00009 -0.00016 -0.00069 -0.00084 2.04774 A15 2.10733 -0.00007 -0.00039 -0.00045 -0.00083 2.10650 A16 2.10647 -0.00005 0.00014 -0.00026 -0.00013 2.10634 A17 2.07534 0.00009 -0.00017 0.00065 0.00049 2.07583 A18 2.10121 -0.00004 0.00002 -0.00036 -0.00033 2.10088 A19 2.13903 0.00009 -0.00037 0.00067 0.00030 2.13933 A20 2.10865 -0.00007 0.00056 -0.00060 -0.00004 2.10861 A21 2.03533 -0.00002 -0.00020 -0.00003 -0.00023 2.03510 A22 2.10865 -0.00007 0.00056 -0.00060 -0.00004 2.10861 A23 2.13903 0.00009 -0.00037 0.00067 0.00030 2.13933 A24 2.03533 -0.00002 -0.00020 -0.00003 -0.00024 2.03510 D1 -0.02002 -0.00002 0.00100 -0.00075 0.00025 -0.01977 D2 -3.10575 -0.00003 0.00021 -0.00255 -0.00234 -3.10809 D3 3.10214 0.00000 0.00099 0.00141 0.00241 3.10456 D4 0.01641 -0.00001 0.00020 -0.00039 -0.00018 0.01623 D5 -0.05919 0.00004 0.00034 0.00524 0.00559 -0.05360 D6 3.10155 0.00002 0.00035 0.00311 0.00347 3.10502 D7 3.10155 0.00002 0.00035 0.00311 0.00347 3.10502 D8 -0.02090 -0.00001 0.00035 0.00099 0.00135 -0.01955 D9 0.16620 -0.00005 -0.00365 -0.00766 -0.01132 0.15489 D10 -2.92874 -0.00009 -0.00405 -0.01222 -0.01628 -2.94502 D11 -3.02946 -0.00004 -0.00289 -0.00592 -0.00880 -3.03826 D12 0.15879 -0.00009 -0.00329 -0.01048 -0.01377 0.14502 D13 -0.23184 0.00009 0.00488 0.01164 0.01651 -0.21534 D14 2.86131 0.00013 0.00527 0.01634 0.02161 2.88292 D15 2.86131 0.00013 0.00527 0.01634 0.02161 2.88292 D16 -0.32872 0.00017 0.00567 0.02104 0.02671 -0.30201 D17 -0.08196 0.00007 0.00195 0.00471 0.00666 -0.07529 D18 3.03938 0.00011 0.00075 0.00731 0.00806 3.04744 D19 3.10942 0.00003 0.00154 -0.00014 0.00140 3.11082 D20 -0.05243 0.00007 0.00034 0.00246 0.00280 -0.04963 D21 0.16620 -0.00005 -0.00365 -0.00766 -0.01131 0.15489 D22 -3.02946 -0.00004 -0.00289 -0.00592 -0.00880 -3.03826 D23 -2.92874 -0.00009 -0.00405 -0.01222 -0.01628 -2.94502 D24 0.15879 -0.00009 -0.00329 -0.01048 -0.01377 0.14502 D25 -0.05243 0.00007 0.00034 0.00246 0.00280 -0.04963 D26 3.10942 0.00003 0.00154 -0.00014 0.00140 3.11082 D27 3.03938 0.00011 0.00075 0.00731 0.00806 3.04744 D28 -0.08196 0.00007 0.00195 0.00471 0.00666 -0.07529 D29 -0.02002 -0.00002 0.00100 -0.00075 0.00025 -0.01977 D30 3.10214 0.00000 0.00099 0.00141 0.00241 3.10456 D31 -3.10575 -0.00003 0.00021 -0.00255 -0.00234 -3.10809 D32 0.01641 -0.00001 0.00020 -0.00039 -0.00018 0.01623 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.056676 0.001800 NO RMS Displacement 0.014417 0.001200 NO Predicted change in Energy=-1.351399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837609 0.720297 0.088031 2 6 0 0.675192 1.408996 0.140814 3 6 0 -0.621510 0.748491 0.000352 4 6 0 -0.621511 -0.748489 -0.000350 5 6 0 0.675188 -1.408996 -0.140817 6 6 0 1.837607 -0.720300 -0.088037 7 1 0 2.788669 1.241114 0.161048 8 1 0 0.675589 2.491614 0.241581 9 1 0 0.675583 -2.491615 -0.241584 10 1 0 2.788666 -1.241119 -0.161058 11 6 0 -1.738750 -1.492372 0.169304 12 1 0 -2.710862 -1.050738 0.363322 13 6 0 -1.738747 1.492377 -0.169298 14 1 0 -1.695763 2.577097 -0.133221 15 1 0 -1.695767 -2.577093 0.133226 16 1 0 -2.710861 1.050744 -0.363313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352149 0.000000 3 C 2.460843 1.461996 0.000000 4 C 2.865731 2.521132 1.496979 0.000000 5 C 2.436695 2.832031 2.521132 1.461996 0.000000 6 C 1.451316 2.436695 2.865731 2.460843 1.352149 7 H 1.086783 2.120231 3.449321 3.951442 3.403088 8 H 2.124014 1.087298 2.186124 3.498466 3.919310 9 H 3.431520 3.919310 3.498466 2.186124 1.087298 10 H 2.194016 3.403088 3.951442 3.449321 2.120231 11 C 4.206287 3.774369 2.509629 1.352911 2.435205 12 H 4.888859 4.191081 2.781073 2.142195 3.442070 13 C 3.667786 2.435205 1.352911 2.509629 3.774369 14 H 3.997671 2.657250 2.125009 3.497312 4.637931 15 H 4.833174 4.637931 3.497312 2.125009 2.657250 16 H 4.582738 3.442070 2.142195 2.781073 4.191081 6 7 8 9 10 6 C 0.000000 7 H 2.194016 0.000000 8 H 3.431520 2.456693 0.000000 9 H 2.124014 4.308191 5.006598 0.000000 10 H 1.086783 2.503045 4.308191 2.456693 0.000000 11 C 3.667786 5.288623 4.659013 2.645056 4.546401 12 H 4.582738 5.961404 4.902156 3.729618 5.527751 13 C 4.206287 4.546401 2.645056 4.659013 5.288623 14 H 4.833174 4.688451 2.402310 5.597041 5.889792 15 H 3.997671 5.889792 5.597041 2.402310 4.688451 16 H 4.888859 5.527751 3.729618 4.902156 5.961404 11 12 13 14 15 11 C 0.000000 12 H 1.085213 0.000000 13 C 3.003894 2.774189 0.000000 14 H 4.080925 3.799759 1.086171 0.000000 15 H 1.086171 1.847464 4.080925 5.161072 0.000000 16 H 2.774189 2.223562 1.085213 1.847463 3.799759 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838577 0.720547 -0.085977 2 6 0 -0.676159 1.409393 -0.136792 3 6 0 0.620541 0.748488 0.001786 4 6 0 0.620541 -0.748488 -0.001786 5 6 0 -0.676159 -1.409393 0.136792 6 6 0 -1.838577 -0.720547 0.085977 7 1 0 -2.789636 1.241571 -0.157509 8 1 0 -0.676556 2.492294 -0.234467 9 1 0 -0.676556 -2.492294 0.234467 10 1 0 -2.789636 -1.241571 0.157509 11 6 0 1.737779 -1.491885 -0.173561 12 1 0 2.709893 -1.049699 -0.366317 13 6 0 1.737779 1.491885 0.173561 14 1 0 1.694796 2.576704 0.140581 15 1 0 1.694796 -2.576704 -0.140581 16 1 0 2.709893 1.049699 0.366317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576624 2.3748165 1.3687941 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0344427942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760080. 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(RB3LYP) = -309.606008248 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084300 0.000184313 0.000087849 2 6 0.000017731 -0.000188406 -0.000131366 3 6 -0.000244856 -0.000121541 0.000047191 4 6 -0.000244920 0.000121466 -0.000047187 5 6 0.000017741 0.000188432 0.000131374 6 6 -0.000084301 -0.000184322 -0.000087852 7 1 -0.000056126 0.000022609 -0.000011757 8 1 -0.000013798 0.000001617 -0.000014424 9 1 -0.000013806 -0.000001621 0.000014421 10 1 -0.000056135 -0.000022602 0.000011758 11 6 0.000222125 0.000399972 -0.000097004 12 1 0.000118482 -0.000198498 -0.000077931 13 6 0.000222073 -0.000399912 0.000096994 14 1 0.000040809 0.000016801 -0.000040223 15 1 0.000040809 -0.000016801 0.000040227 16 1 0.000118472 0.000198492 0.000077929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399972 RMS 0.000139164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433421 RMS 0.000127090 Search for a local minimum. Step number 4 out of a maximum of 82 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= -1.88D-05 DEPred=-1.35D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 8.3420D-01 1.7981D-01 Trust test= 1.39D+00 RLast= 5.99D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00329 0.01366 0.01483 0.01707 0.01730 Eigenvalues --- 0.01945 0.01977 0.02119 0.02327 0.02333 Eigenvalues --- 0.02478 0.02479 0.02530 0.15959 0.15979 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16062 Eigenvalues --- 0.16551 0.21517 0.21999 0.24241 0.24434 Eigenvalues --- 0.24981 0.31787 0.32522 0.33993 0.34238 Eigenvalues --- 0.34295 0.34668 0.34767 0.34996 0.35135 Eigenvalues --- 0.35150 0.35700 0.37438 0.50872 0.51889 Eigenvalues --- 0.53174 0.67343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.50840075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80645 -0.88003 0.07358 Iteration 1 RMS(Cart)= 0.01608664 RMS(Int)= 0.00007202 Iteration 2 RMS(Cart)= 0.00010863 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55519 -0.00020 0.00010 -0.00038 -0.00027 2.55492 R2 2.74259 0.00005 -0.00055 0.00007 -0.00046 2.74213 R3 2.05372 -0.00004 0.00012 -0.00017 -0.00005 2.05367 R4 2.76277 -0.00014 -0.00049 0.00005 -0.00045 2.76232 R5 2.05470 0.00000 0.00020 -0.00012 0.00008 2.05477 R6 2.82888 -0.00033 0.00240 -0.00032 0.00206 2.83095 R7 2.55663 -0.00043 -0.00001 -0.00031 -0.00032 2.55631 R8 2.76277 -0.00014 -0.00049 0.00005 -0.00045 2.76232 R9 2.55663 -0.00043 -0.00001 -0.00031 -0.00032 2.55631 R10 2.55519 -0.00020 0.00010 -0.00038 -0.00027 2.55492 R11 2.05470 0.00000 0.00020 -0.00012 0.00008 2.05477 R12 2.05372 -0.00004 0.00012 -0.00017 -0.00005 2.05367 R13 2.05076 -0.00020 0.00077 -0.00117 -0.00040 2.05035 R14 2.05257 0.00002 -0.00029 0.00016 -0.00013 2.05243 R15 2.05257 0.00002 -0.00029 0.00016 -0.00013 2.05243 R16 2.05075 -0.00020 0.00077 -0.00117 -0.00040 2.05035 A1 2.10634 -0.00008 -0.00014 -0.00029 -0.00045 2.10589 A2 2.10088 -0.00001 -0.00027 -0.00006 -0.00033 2.10056 A3 2.07583 0.00009 0.00044 0.00034 0.00079 2.07662 A4 2.12778 0.00009 0.00127 0.00094 0.00217 2.12995 A5 2.10650 -0.00003 -0.00056 -0.00035 -0.00090 2.10560 A6 2.04774 -0.00006 -0.00063 -0.00046 -0.00107 2.04667 A7 2.03961 0.00000 -0.00005 0.00023 0.00010 2.03972 A8 2.08987 -0.00024 -0.00055 -0.00180 -0.00233 2.08754 A9 2.15290 0.00025 0.00076 0.00151 0.00230 2.15520 A10 2.03961 0.00000 -0.00005 0.00023 0.00010 2.03972 A11 2.15290 0.00025 0.00076 0.00151 0.00230 2.15520 A12 2.08987 -0.00024 -0.00055 -0.00180 -0.00233 2.08754 A13 2.12778 0.00009 0.00127 0.00094 0.00217 2.12995 A14 2.04774 -0.00006 -0.00063 -0.00046 -0.00107 2.04667 A15 2.10650 -0.00003 -0.00056 -0.00035 -0.00090 2.10560 A16 2.10634 -0.00008 -0.00014 -0.00029 -0.00045 2.10589 A17 2.07583 0.00009 0.00044 0.00034 0.00079 2.07662 A18 2.10088 -0.00001 -0.00027 -0.00006 -0.00033 2.10056 A19 2.13933 0.00020 0.00034 0.00156 0.00190 2.14123 A20 2.10861 -0.00013 -0.00019 -0.00076 -0.00095 2.10766 A21 2.03510 -0.00007 -0.00013 -0.00083 -0.00096 2.03414 A22 2.10861 -0.00013 -0.00019 -0.00076 -0.00095 2.10766 A23 2.13933 0.00020 0.00034 0.00156 0.00190 2.14123 A24 2.03510 -0.00007 -0.00013 -0.00083 -0.00096 2.03414 D1 -0.01977 0.00001 -0.00008 0.00245 0.00238 -0.01739 D2 -3.10809 -0.00001 -0.00195 -0.00039 -0.00234 -3.11043 D3 3.10456 0.00001 0.00167 0.00176 0.00343 3.10799 D4 0.01623 -0.00001 -0.00020 -0.00108 -0.00129 0.01494 D5 -0.05360 0.00001 0.00441 0.00045 0.00487 -0.04873 D6 3.10502 0.00001 0.00270 0.00113 0.00384 3.10886 D7 3.10502 0.00001 0.00270 0.00113 0.00384 3.10886 D8 -0.01955 0.00001 0.00099 0.00182 0.00281 -0.01674 D9 0.15489 -0.00005 -0.00810 -0.00775 -0.01587 0.13902 D10 -2.94502 -0.00005 -0.01199 -0.00601 -0.01801 -2.96303 D11 -3.03826 -0.00003 -0.00629 -0.00500 -0.01130 -3.04956 D12 0.14502 -0.00003 -0.01018 -0.00326 -0.01344 0.13158 D13 -0.21534 0.00008 0.01195 0.01013 0.02206 -0.19327 D14 2.88292 0.00007 0.01595 0.00824 0.02418 2.90710 D15 2.88292 0.00007 0.01595 0.00824 0.02418 2.90710 D16 -0.30201 0.00006 0.01995 0.00635 0.02630 -0.27571 D17 -0.07529 0.00004 0.00483 0.00212 0.00695 -0.06834 D18 3.04744 0.00004 0.00629 0.00020 0.00649 3.05393 D19 3.11082 0.00004 0.00070 0.00402 0.00472 3.11554 D20 -0.04963 0.00004 0.00216 0.00210 0.00426 -0.04537 D21 0.15489 -0.00005 -0.00810 -0.00775 -0.01587 0.13902 D22 -3.03826 -0.00003 -0.00629 -0.00500 -0.01130 -3.04956 D23 -2.94502 -0.00005 -0.01199 -0.00601 -0.01801 -2.96303 D24 0.14502 -0.00003 -0.01018 -0.00326 -0.01344 0.13158 D25 -0.04963 0.00004 0.00216 0.00210 0.00426 -0.04537 D26 3.11082 0.00004 0.00070 0.00402 0.00472 3.11554 D27 3.04744 0.00004 0.00629 0.00020 0.00649 3.05393 D28 -0.07529 0.00004 0.00483 0.00212 0.00695 -0.06835 D29 -0.01977 0.00001 -0.00008 0.00245 0.00238 -0.01739 D30 3.10456 0.00001 0.00167 0.00176 0.00343 3.10799 D31 -3.10809 -0.00001 -0.00195 -0.00039 -0.00234 -3.11043 D32 0.01623 -0.00001 -0.00020 -0.00108 -0.00129 0.01494 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.061741 0.001800 NO RMS Displacement 0.016089 0.001200 NO Predicted change in Energy=-8.429420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838530 0.721096 0.080133 2 6 0 0.675853 1.409430 0.128124 3 6 0 -0.622036 0.749036 0.001229 4 6 0 -0.622038 -0.749034 -0.001227 5 6 0 0.675849 -1.409430 -0.128126 6 6 0 1.838528 -0.721099 -0.080140 7 1 0 2.789165 1.243562 0.146199 8 1 0 0.676646 2.492946 0.219224 9 1 0 0.676640 -2.492946 -0.219226 10 1 0 2.789162 -1.243567 -0.146209 11 6 0 -1.739577 -1.495594 0.152592 12 1 0 -2.716437 -1.058257 0.330651 13 6 0 -1.739575 1.495599 -0.152587 14 1 0 -1.691969 2.580156 -0.119660 15 1 0 -1.691973 -2.580152 0.119665 16 1 0 -2.716436 1.058263 -0.330641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352007 0.000000 3 C 2.461990 1.461758 0.000000 4 C 2.867455 2.521947 1.498072 0.000000 5 C 2.436050 2.830483 2.521947 1.461758 0.000000 6 C 1.451074 2.436050 2.867455 2.461990 1.352007 7 H 1.086757 2.119888 3.449908 3.953287 3.402899 8 H 2.123387 1.087340 2.185250 3.499373 3.917804 9 H 3.430696 3.917804 3.499373 2.185250 1.087340 10 H 2.194273 3.402899 3.953287 3.449908 2.119888 11 C 4.209729 3.778103 2.512006 1.352740 2.433210 12 H 4.896589 4.199776 2.785918 2.142958 3.441134 13 C 3.668357 2.433210 1.352740 2.512006 3.778103 14 H 3.995052 2.653032 2.124234 3.498898 4.639336 15 H 4.833659 4.639335 3.498898 2.124234 2.653031 16 H 4.585862 3.441134 2.142958 2.785918 4.199776 6 7 8 9 10 6 C 0.000000 7 H 2.194273 0.000000 8 H 3.430696 2.455408 0.000000 9 H 2.123387 4.307875 5.005133 0.000000 10 H 1.086757 2.504259 4.307875 2.455408 0.000000 11 C 3.668357 5.292685 4.663799 2.640277 4.545577 12 H 4.585862 5.970263 4.912888 3.724737 5.529317 13 C 4.209729 4.545577 2.640278 4.663799 5.292685 14 H 4.833659 4.683772 2.394323 5.599696 5.890848 15 H 3.995052 5.890848 5.599696 2.394323 4.683772 16 H 4.896589 5.529317 3.724737 4.912888 5.970263 11 12 13 14 15 11 C 0.000000 12 H 1.084999 0.000000 13 C 3.006721 2.776681 0.000000 14 H 4.085111 3.806621 1.086101 0.000000 15 H 1.086101 1.846674 4.085111 5.165855 0.000000 16 H 2.776681 2.217423 1.084999 1.846674 3.806621 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839458 0.721328 -0.078043 2 6 0 -0.676779 1.409796 -0.124033 3 6 0 0.621109 0.749035 0.000946 4 6 0 0.621109 -0.749035 -0.000946 5 6 0 -0.676780 -1.409796 0.124033 6 6 0 -1.839458 -0.721327 0.078043 7 1 0 -2.790092 1.243984 -0.142594 8 1 0 -0.677571 2.493572 -0.211987 9 1 0 -0.677572 -2.493572 0.211987 10 1 0 -2.790092 -1.243983 0.142593 11 6 0 1.738647 -1.495147 -0.156931 12 1 0 2.715508 -1.057296 -0.333717 13 6 0 1.738647 1.495147 0.156931 14 1 0 1.691043 2.579796 0.127152 15 1 0 1.691042 -2.579796 -0.127152 16 1 0 2.715508 1.057296 0.333717 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1562500 2.3758741 1.3664698 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.9967335487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.15D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760080. 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(RB3LYP) = -309.606019185 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096582 0.000239491 0.000017509 2 6 0.000172510 0.000013610 0.000018498 3 6 -0.000163474 -0.000615389 -0.000151437 4 6 -0.000163493 0.000615311 0.000151457 5 6 0.000172538 -0.000013566 -0.000018507 6 6 -0.000096600 -0.000239492 -0.000017508 7 1 -0.000027651 -0.000008587 -0.000021643 8 1 -0.000026256 -0.000017958 0.000016279 9 1 -0.000026264 0.000017947 -0.000016280 10 1 -0.000027658 0.000008588 0.000021643 11 6 0.000113279 0.000310462 0.000025165 12 1 0.000011654 -0.000090323 -0.000068729 13 6 0.000113247 -0.000310400 -0.000025171 14 1 0.000016554 0.000046366 0.000019919 15 1 0.000016544 -0.000046377 -0.000019919 16 1 0.000011654 0.000090317 0.000068724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615389 RMS 0.000165057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713267 RMS 0.000105097 Search for a local minimum. Step number 5 out of a maximum of 82 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= -1.09D-05 DEPred=-8.43D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 8.3420D-01 2.0218D-01 Trust test= 1.30D+00 RLast= 6.74D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.01365 0.01497 0.01729 0.01736 Eigenvalues --- 0.01944 0.01979 0.02128 0.02300 0.02333 Eigenvalues --- 0.02478 0.02479 0.02612 0.15953 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16012 0.16087 Eigenvalues --- 0.16468 0.21895 0.21999 0.24276 0.24942 Eigenvalues --- 0.24983 0.31787 0.33366 0.33997 0.34238 Eigenvalues --- 0.34446 0.34767 0.34807 0.35059 0.35135 Eigenvalues --- 0.35199 0.36357 0.39417 0.50872 0.51893 Eigenvalues --- 0.53499 0.60537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.36767508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16825 0.21559 -0.54094 0.15710 Iteration 1 RMS(Cart)= 0.00817800 RMS(Int)= 0.00002203 Iteration 2 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55492 -0.00015 -0.00017 -0.00009 -0.00027 2.55466 R2 2.74213 0.00015 -0.00020 0.00047 0.00027 2.74241 R3 2.05367 -0.00003 -0.00001 -0.00007 -0.00008 2.05359 R4 2.76232 0.00006 -0.00056 0.00074 0.00018 2.76251 R5 2.05477 -0.00002 0.00009 -0.00011 -0.00002 2.05475 R6 2.83095 -0.00071 0.00017 -0.00120 -0.00104 2.82991 R7 2.55631 -0.00022 -0.00068 0.00048 -0.00020 2.55611 R8 2.76232 0.00006 -0.00056 0.00074 0.00018 2.76251 R9 2.55631 -0.00022 -0.00068 0.00048 -0.00020 2.55611 R10 2.55492 -0.00015 -0.00017 -0.00009 -0.00027 2.55466 R11 2.05477 -0.00002 0.00009 -0.00011 -0.00002 2.05475 R12 2.05367 -0.00003 -0.00001 -0.00007 -0.00008 2.05359 R13 2.05035 -0.00006 0.00003 -0.00023 -0.00020 2.05015 R14 2.05243 0.00005 -0.00012 0.00021 0.00009 2.05252 R15 2.05243 0.00005 -0.00012 0.00021 0.00009 2.05252 R16 2.05035 -0.00006 0.00003 -0.00023 -0.00020 2.05015 A1 2.10589 -0.00006 -0.00021 -0.00009 -0.00031 2.10558 A2 2.10056 0.00002 -0.00020 0.00017 -0.00002 2.10054 A3 2.07662 0.00003 0.00042 -0.00009 0.00034 2.07696 A4 2.12995 -0.00003 0.00070 0.00004 0.00072 2.13067 A5 2.10560 0.00004 -0.00024 0.00010 -0.00013 2.10547 A6 2.04667 -0.00001 -0.00041 -0.00010 -0.00050 2.04617 A7 2.03972 0.00008 0.00012 0.00017 0.00025 2.03997 A8 2.08754 -0.00005 -0.00057 -0.00040 -0.00096 2.08658 A9 2.15520 -0.00003 0.00054 0.00028 0.00083 2.15602 A10 2.03972 0.00008 0.00012 0.00017 0.00025 2.03997 A11 2.15520 -0.00003 0.00054 0.00028 0.00083 2.15602 A12 2.08754 -0.00005 -0.00057 -0.00040 -0.00096 2.08658 A13 2.12995 -0.00003 0.00070 0.00004 0.00072 2.13067 A14 2.04667 -0.00001 -0.00041 -0.00010 -0.00050 2.04617 A15 2.10560 0.00004 -0.00024 0.00010 -0.00013 2.10547 A16 2.10589 -0.00006 -0.00021 -0.00009 -0.00031 2.10558 A17 2.07662 0.00003 0.00042 -0.00009 0.00034 2.07696 A18 2.10056 0.00002 -0.00020 0.00017 -0.00002 2.10054 A19 2.14123 0.00012 0.00066 0.00068 0.00134 2.14257 A20 2.10766 -0.00007 -0.00051 -0.00015 -0.00066 2.10701 A21 2.03414 -0.00004 -0.00013 -0.00051 -0.00065 2.03349 A22 2.10766 -0.00007 -0.00051 -0.00015 -0.00066 2.10701 A23 2.14123 0.00012 0.00066 0.00068 0.00134 2.14257 A24 2.03414 -0.00004 -0.00013 -0.00051 -0.00064 2.03349 D1 -0.01739 0.00000 -0.00010 0.00064 0.00053 -0.01686 D2 -3.11043 -0.00002 -0.00142 -0.00036 -0.00179 -3.11222 D3 3.10799 0.00000 0.00091 0.00021 0.00112 3.10911 D4 0.01494 -0.00001 -0.00041 -0.00079 -0.00120 0.01375 D5 -0.04873 0.00002 0.00276 -0.00026 0.00250 -0.04623 D6 3.10886 0.00002 0.00177 0.00015 0.00192 3.11078 D7 3.10886 0.00002 0.00177 0.00015 0.00192 3.11078 D8 -0.01674 0.00001 0.00078 0.00057 0.00134 -0.01540 D9 0.13902 0.00001 -0.00483 -0.00123 -0.00607 0.13296 D10 -2.96303 -0.00003 -0.00685 -0.00250 -0.00936 -2.97239 D11 -3.04956 0.00002 -0.00355 -0.00026 -0.00381 -3.05337 D12 0.13158 -0.00001 -0.00558 -0.00153 -0.00711 0.12447 D13 -0.19327 -0.00001 0.00713 0.00149 0.00862 -0.18465 D14 2.90710 0.00003 0.00921 0.00280 0.01201 2.91911 D15 2.90710 0.00003 0.00921 0.00280 0.01201 2.91911 D16 -0.27571 0.00007 0.01128 0.00411 0.01540 -0.26031 D17 -0.06834 0.00001 0.00256 0.00090 0.00346 -0.06488 D18 3.05393 0.00007 0.00374 0.00214 0.00588 3.05981 D19 3.11554 -0.00003 0.00041 -0.00045 -0.00004 3.11550 D20 -0.04537 0.00003 0.00159 0.00078 0.00237 -0.04300 D21 0.13902 0.00001 -0.00483 -0.00123 -0.00607 0.13296 D22 -3.04956 0.00002 -0.00355 -0.00026 -0.00381 -3.05337 D23 -2.96303 -0.00003 -0.00685 -0.00250 -0.00936 -2.97239 D24 0.13158 -0.00001 -0.00558 -0.00153 -0.00711 0.12447 D25 -0.04537 0.00003 0.00159 0.00078 0.00237 -0.04300 D26 3.11554 -0.00003 0.00041 -0.00045 -0.00004 3.11550 D27 3.05393 0.00007 0.00374 0.00214 0.00588 3.05981 D28 -0.06835 0.00001 0.00256 0.00090 0.00346 -0.06488 D29 -0.01739 0.00000 -0.00010 0.00064 0.00053 -0.01686 D30 3.10799 0.00000 0.00091 0.00021 0.00112 3.10911 D31 -3.11043 -0.00002 -0.00142 -0.00036 -0.00179 -3.11222 D32 0.01494 -0.00001 -0.00041 -0.00079 -0.00120 0.01375 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.033325 0.001800 NO RMS Displacement 0.008179 0.001200 NO Predicted change in Energy=-2.622257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839164 0.721605 0.076108 2 6 0 0.676361 1.409616 0.121646 3 6 0 -0.621977 0.748763 0.000763 4 6 0 -0.621978 -0.748761 -0.000761 5 6 0 0.676358 -1.409617 -0.121648 6 6 0 1.839163 -0.721608 -0.076115 7 1 0 2.789590 1.244796 0.138647 8 1 0 0.676914 2.493481 0.208343 9 1 0 0.676908 -2.493481 -0.208346 10 1 0 2.789587 -1.244801 -0.138657 11 6 0 -1.739980 -1.496089 0.144823 12 1 0 -2.719358 -1.060741 0.313015 13 6 0 -1.739977 1.496094 -0.144818 14 1 0 -1.690542 2.580641 -0.112674 15 1 0 -1.690547 -2.580637 0.112679 16 1 0 -2.719356 1.060748 -0.313006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351867 0.000000 3 C 2.462444 1.461856 0.000000 4 C 2.867945 2.521757 1.497524 0.000000 5 C 2.435844 2.829711 2.521757 1.461856 0.000000 6 C 1.451219 2.435844 2.867945 2.462444 1.351867 7 H 1.086715 2.119715 3.450196 3.953796 3.402854 8 H 2.123171 1.087327 2.185005 3.498996 3.917023 9 H 3.430530 3.917023 3.498996 2.185005 1.087327 10 H 2.194580 3.402854 3.953796 3.450196 2.119715 11 C 4.211076 3.779202 2.511980 1.352635 2.432524 12 H 4.900307 4.203593 2.787618 2.143545 3.441152 13 C 3.668636 2.432524 1.352635 2.511980 3.779202 14 H 3.993805 2.651120 2.123789 3.498467 4.639445 15 H 4.833736 4.639445 3.498467 2.123788 2.651119 16 H 4.587651 3.441152 2.143545 2.787618 4.203593 6 7 8 9 10 6 C 0.000000 7 H 2.194580 0.000000 8 H 3.430530 2.455091 0.000000 9 H 2.123171 4.307964 5.004340 0.000000 10 H 1.086715 2.504993 4.307964 2.455092 0.000000 11 C 3.668636 5.294289 4.664984 2.638345 4.545380 12 H 4.587651 5.974480 4.917124 3.722792 5.530494 13 C 4.211076 4.545380 2.638345 4.664984 5.294289 14 H 4.833736 4.681798 2.390710 5.600062 5.891200 15 H 3.993805 5.891200 5.600062 2.390710 4.681797 16 H 4.900307 5.530494 3.722792 4.917124 5.974480 11 12 13 14 15 11 C 0.000000 12 H 1.084895 0.000000 13 C 3.006169 2.776005 0.000000 14 H 4.085154 3.807800 1.086149 0.000000 15 H 1.086149 1.846258 4.085154 5.166195 0.000000 16 H 2.776005 2.211927 1.084895 1.846258 3.807800 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839949 0.721816 -0.074097 2 6 0 -0.677145 1.409951 -0.117712 3 6 0 0.621192 0.748761 0.001329 4 6 0 0.621192 -0.748761 -0.001329 5 6 0 -0.677145 -1.409951 0.117712 6 6 0 -1.839949 -0.721816 0.074097 7 1 0 -2.790374 1.245181 -0.135177 8 1 0 -0.677696 2.494053 -0.201383 9 1 0 -0.677696 -2.494053 0.201383 10 1 0 -2.790374 -1.245181 0.135177 11 6 0 1.739193 -1.495681 -0.148996 12 1 0 2.718571 -1.059867 -0.315971 13 6 0 1.739193 1.495681 0.148996 14 1 0 1.689759 2.580314 0.119880 15 1 0 1.689758 -2.580314 -0.119880 16 1 0 2.718571 1.059867 0.315971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1575530 2.3760712 1.3656774 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0038400708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=44760080. 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(RB3LYP) = -309.606022271 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076732 0.000111438 0.000001225 2 6 0.000115121 0.000069591 -0.000022276 3 6 -0.000090568 -0.000338558 0.000024781 4 6 -0.000090564 0.000338524 -0.000024782 5 6 0.000115129 -0.000069572 0.000022279 6 6 -0.000076742 -0.000111431 -0.000001223 7 1 0.000002769 -0.000017204 0.000001975 8 1 -0.000017972 -0.000008426 0.000006791 9 1 -0.000017976 0.000008418 -0.000006791 10 1 0.000002767 0.000017202 -0.000001977 11 6 0.000072450 0.000058112 -0.000012588 12 1 -0.000007642 -0.000025128 -0.000003724 13 6 0.000072440 -0.000058084 0.000012583 14 1 0.000002584 0.000015109 -0.000007917 15 1 0.000002578 -0.000015118 0.000007919 16 1 -0.000007641 0.000025127 0.000003726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338558 RMS 0.000084374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277469 RMS 0.000044046 Search for a local minimum. Step number 6 out of a maximum of 82 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 6 DE= -3.09D-06 DEPred=-2.62D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 8.3420D-01 1.0052D-01 Trust test= 1.18D+00 RLast= 3.35D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.01365 0.01514 0.01728 0.01797 Eigenvalues --- 0.01944 0.01980 0.02122 0.02292 0.02333 Eigenvalues --- 0.02478 0.02479 0.02742 0.15503 0.15985 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16033 Eigenvalues --- 0.16196 0.21997 0.21999 0.24292 0.24798 Eigenvalues --- 0.24986 0.31787 0.32081 0.33640 0.33999 Eigenvalues --- 0.34238 0.34447 0.34767 0.34855 0.35066 Eigenvalues --- 0.35135 0.35386 0.36586 0.50872 0.51894 Eigenvalues --- 0.53309 0.58111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.63503395D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37484 -0.24725 -0.28498 0.17357 -0.01617 Iteration 1 RMS(Cart)= 0.00333214 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55466 -0.00007 -0.00015 -0.00004 -0.00020 2.55446 R2 2.74241 0.00008 0.00015 0.00011 0.00026 2.74267 R3 2.05359 -0.00001 -0.00006 0.00004 -0.00002 2.05357 R4 2.76251 0.00006 0.00011 0.00015 0.00026 2.76276 R5 2.05475 -0.00001 -0.00004 0.00001 -0.00002 2.05473 R6 2.82991 -0.00028 -0.00057 -0.00031 -0.00088 2.82903 R7 2.55611 -0.00007 -0.00010 0.00001 -0.00010 2.55601 R8 2.76251 0.00006 0.00011 0.00015 0.00026 2.76276 R9 2.55611 -0.00007 -0.00010 0.00001 -0.00010 2.55601 R10 2.55466 -0.00007 -0.00015 -0.00004 -0.00020 2.55446 R11 2.05475 -0.00001 -0.00004 0.00001 -0.00002 2.05473 R12 2.05359 -0.00001 -0.00006 0.00004 -0.00002 2.05357 R13 2.05015 0.00000 -0.00027 0.00029 0.00001 2.05017 R14 2.05252 0.00001 0.00007 -0.00002 0.00005 2.05257 R15 2.05252 0.00001 0.00007 -0.00002 0.00005 2.05257 R16 2.05015 0.00000 -0.00027 0.00029 0.00001 2.05017 A1 2.10558 0.00000 -0.00014 0.00009 -0.00005 2.10553 A2 2.10054 0.00002 0.00000 0.00011 0.00011 2.10065 A3 2.07696 -0.00001 0.00014 -0.00019 -0.00005 2.07691 A4 2.13067 -0.00004 0.00030 -0.00018 0.00012 2.13079 A5 2.10547 0.00004 -0.00006 0.00021 0.00015 2.10562 A6 2.04617 0.00000 -0.00020 -0.00001 -0.00022 2.04595 A7 2.03997 0.00004 0.00012 0.00016 0.00028 2.04025 A8 2.08658 -0.00008 -0.00055 -0.00020 -0.00075 2.08583 A9 2.15602 0.00003 0.00046 0.00003 0.00049 2.15651 A10 2.03997 0.00004 0.00012 0.00016 0.00028 2.04025 A11 2.15602 0.00003 0.00046 0.00003 0.00049 2.15651 A12 2.08658 -0.00008 -0.00055 -0.00020 -0.00075 2.08583 A13 2.13067 -0.00004 0.00030 -0.00018 0.00012 2.13079 A14 2.04617 0.00000 -0.00020 -0.00001 -0.00022 2.04595 A15 2.10547 0.00004 -0.00006 0.00021 0.00015 2.10562 A16 2.10558 0.00000 -0.00014 0.00009 -0.00005 2.10553 A17 2.07696 -0.00001 0.00014 -0.00019 -0.00005 2.07691 A18 2.10054 0.00002 0.00000 0.00011 0.00011 2.10065 A19 2.14257 0.00004 0.00067 -0.00008 0.00060 2.14317 A20 2.10701 -0.00002 -0.00033 0.00006 -0.00027 2.10674 A21 2.03349 -0.00002 -0.00034 0.00001 -0.00033 2.03316 A22 2.10701 -0.00002 -0.00033 0.00006 -0.00027 2.10674 A23 2.14257 0.00004 0.00067 -0.00008 0.00060 2.14317 A24 2.03349 -0.00002 -0.00034 0.00001 -0.00033 2.03316 D1 -0.01686 0.00000 0.00052 -0.00018 0.00034 -0.01651 D2 -3.11222 -0.00001 -0.00059 -0.00044 -0.00103 -3.11325 D3 3.10911 0.00001 0.00054 0.00038 0.00092 3.11003 D4 0.01375 0.00000 -0.00057 0.00012 -0.00045 0.01329 D5 -0.04623 0.00001 0.00070 0.00058 0.00128 -0.04495 D6 3.11078 0.00000 0.00069 0.00002 0.00070 3.11148 D7 3.11078 0.00000 0.00069 0.00002 0.00070 3.11148 D8 -0.01540 0.00000 0.00067 -0.00054 0.00013 -0.01526 D9 0.13296 -0.00001 -0.00274 -0.00054 -0.00328 0.12968 D10 -2.97239 -0.00001 -0.00349 -0.00024 -0.00373 -2.97612 D11 -3.05337 0.00000 -0.00166 -0.00028 -0.00194 -3.05531 D12 0.12447 0.00000 -0.00241 0.00002 -0.00239 0.12208 D13 -0.18465 0.00001 0.00375 0.00085 0.00460 -0.18005 D14 2.91911 0.00000 0.00451 0.00054 0.00505 2.92416 D15 2.91911 0.00000 0.00451 0.00054 0.00505 2.92416 D16 -0.26031 0.00000 0.00527 0.00022 0.00549 -0.25482 D17 -0.06488 0.00001 0.00126 0.00021 0.00147 -0.06342 D18 3.05981 0.00000 0.00181 -0.00022 0.00159 3.06139 D19 3.11550 0.00001 0.00046 0.00053 0.00099 3.11649 D20 -0.04300 0.00001 0.00101 0.00009 0.00111 -0.04189 D21 0.13296 -0.00001 -0.00274 -0.00054 -0.00328 0.12968 D22 -3.05337 0.00000 -0.00166 -0.00028 -0.00194 -3.05531 D23 -2.97239 -0.00001 -0.00349 -0.00024 -0.00373 -2.97612 D24 0.12447 0.00000 -0.00241 0.00002 -0.00239 0.12208 D25 -0.04300 0.00001 0.00101 0.00009 0.00111 -0.04189 D26 3.11550 0.00001 0.00046 0.00053 0.00099 3.11649 D27 3.05981 0.00000 0.00181 -0.00022 0.00159 3.06139 D28 -0.06488 0.00001 0.00126 0.00021 0.00147 -0.06342 D29 -0.01686 0.00000 0.00052 -0.00018 0.00034 -0.01651 D30 3.10911 0.00001 0.00054 0.00038 0.00092 3.11003 D31 -3.11222 -0.00001 -0.00059 -0.00044 -0.00103 -3.11325 D32 0.01375 0.00000 -0.00057 0.00012 -0.00045 0.01329 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013185 0.001800 NO RMS Displacement 0.003332 0.001200 NO Predicted change in Energy=-3.991500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839277 0.721859 0.074351 2 6 0 0.676509 1.409788 0.118933 3 6 0 -0.622039 0.748529 0.000911 4 6 0 -0.622041 -0.748527 -0.000909 5 6 0 0.676506 -1.409789 -0.118936 6 6 0 1.839275 -0.721862 -0.074357 7 1 0 2.789720 1.245153 0.135541 8 1 0 0.676815 2.493775 0.203937 9 1 0 0.676810 -2.493775 -0.203940 10 1 0 2.789717 -1.245158 -0.135551 11 6 0 -1.740036 -1.496401 0.141403 12 1 0 -2.720500 -1.062121 0.306038 13 6 0 -1.740034 1.496405 -0.141398 14 1 0 -1.689571 2.580952 -0.109979 15 1 0 -1.689576 -2.580948 0.109985 16 1 0 -2.720499 1.062128 -0.306029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.462556 1.461992 0.000000 4 C 2.868062 2.521689 1.497056 0.000000 5 C 2.435840 2.829593 2.521689 1.461992 0.000000 6 C 1.451359 2.435840 2.868062 2.462556 1.351763 7 H 1.086703 2.119679 3.450342 3.953920 3.402815 8 H 2.123157 1.087314 2.184978 3.498787 3.916894 9 H 3.430609 3.916894 3.498787 2.184978 1.087314 10 H 2.194664 3.402815 3.953920 3.450342 2.119679 11 C 4.211490 3.779700 2.511845 1.352583 2.432067 12 H 4.901819 4.205355 2.788385 2.143849 3.441093 13 C 3.668505 2.432067 1.352583 2.511845 3.779700 14 H 3.992865 2.649974 2.123605 3.498135 4.639441 15 H 4.833487 4.639441 3.498135 2.123605 2.649974 16 H 4.588249 3.441093 2.143849 2.788385 4.205355 6 7 8 9 10 6 C 0.000000 7 H 2.194664 0.000000 8 H 3.430609 2.455219 0.000000 9 H 2.123157 4.308041 5.004200 0.000000 10 H 1.086703 2.505022 4.308041 2.455219 0.000000 11 C 3.668505 5.294793 4.665467 2.637264 4.545161 12 H 4.588249 5.976212 4.919001 3.721750 5.530912 13 C 4.211490 4.545161 2.637264 4.665467 5.294793 14 H 4.833488 4.680672 2.388709 5.600129 5.890992 15 H 3.992865 5.890992 5.600129 2.388709 4.680672 16 H 4.901819 5.530912 3.721750 4.919001 5.976212 11 12 13 14 15 11 C 0.000000 12 H 1.084902 0.000000 13 C 3.006138 2.776251 0.000000 14 H 4.085406 3.808920 1.086175 0.000000 15 H 1.086175 1.846097 4.085407 5.166584 0.000000 16 H 2.776251 2.210670 1.084902 1.846097 3.808920 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840036 0.722065 -0.072341 2 6 0 -0.677268 1.410115 -0.115003 3 6 0 0.621280 0.748527 0.001177 4 6 0 0.621280 -0.748527 -0.001177 5 6 0 -0.677268 -1.410115 0.115003 6 6 0 -1.840036 -0.722065 0.072341 7 1 0 -2.790479 1.245528 -0.132074 8 1 0 -0.677573 2.494334 -0.196985 9 1 0 -0.677573 -2.494334 0.196985 10 1 0 -2.790479 -1.245528 0.132074 11 6 0 1.739274 -1.496003 -0.145572 12 1 0 2.719739 -1.061267 -0.308994 13 6 0 1.739274 1.496003 0.145572 14 1 0 1.688813 2.580633 0.117178 15 1 0 1.688813 -2.580633 -0.117178 16 1 0 2.719739 1.061267 0.308994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1578004 2.3764345 1.3653949 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0093795914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760080. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.606022695 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020611 0.000011621 0.000011487 2 6 0.000034862 0.000025405 0.000009447 3 6 -0.000009655 -0.000059129 -0.000017758 4 6 -0.000009652 0.000059120 0.000017762 5 6 0.000034857 -0.000025405 -0.000009451 6 6 -0.000020613 -0.000011619 -0.000011487 7 1 0.000008359 -0.000010107 -0.000002898 8 1 -0.000006802 -0.000005467 -0.000003883 9 1 -0.000006801 0.000005470 0.000003884 10 1 0.000008359 0.000010105 0.000002899 11 6 -0.000011123 -0.000027650 0.000006628 12 1 0.000009955 -0.000003153 -0.000002269 13 6 -0.000011128 0.000027653 -0.000006628 14 1 -0.000004979 -0.000004171 0.000002989 15 1 -0.000004981 0.000004174 -0.000002989 16 1 0.000009953 0.000003153 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059129 RMS 0.000018161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023428 RMS 0.000008826 Search for a local minimum. Step number 7 out of a maximum of 82 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 6 7 DE= -4.24D-07 DEPred=-3.99D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.40D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.01365 0.01512 0.01728 0.01850 Eigenvalues --- 0.01944 0.01980 0.02138 0.02291 0.02333 Eigenvalues --- 0.02478 0.02479 0.02803 0.14810 0.15973 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16047 Eigenvalues --- 0.16342 0.21458 0.22000 0.23204 0.24299 Eigenvalues --- 0.24986 0.30262 0.31787 0.33598 0.34000 Eigenvalues --- 0.34238 0.34443 0.34767 0.34865 0.35097 Eigenvalues --- 0.35135 0.35371 0.36558 0.50872 0.51894 Eigenvalues --- 0.52965 0.59875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.17808940D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98053 0.05148 -0.04684 0.00066 0.01417 Iteration 1 RMS(Cart)= 0.00021809 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55446 -0.00001 0.00000 -0.00002 -0.00002 2.55444 R2 2.74267 0.00000 0.00002 0.00000 0.00002 2.74269 R3 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R4 2.76276 0.00002 0.00001 0.00005 0.00007 2.76283 R5 2.05473 -0.00001 -0.00001 -0.00001 -0.00002 2.05471 R6 2.82903 -0.00001 -0.00010 0.00000 -0.00010 2.82893 R7 2.55601 0.00002 -0.00001 0.00003 0.00003 2.55604 R8 2.76276 0.00002 0.00001 0.00005 0.00007 2.76283 R9 2.55601 0.00002 -0.00001 0.00003 0.00003 2.55604 R10 2.55446 -0.00001 0.00000 -0.00002 -0.00002 2.55444 R11 2.05473 -0.00001 -0.00001 -0.00001 -0.00002 2.05471 R12 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R13 2.05017 -0.00001 -0.00002 -0.00001 -0.00003 2.05014 R14 2.05257 0.00000 0.00001 -0.00002 -0.00001 2.05256 R15 2.05257 0.00000 0.00001 -0.00002 -0.00001 2.05256 R16 2.05017 -0.00001 -0.00002 -0.00001 -0.00003 2.05014 A1 2.10553 0.00001 0.00000 0.00002 0.00002 2.10556 A2 2.10065 0.00001 0.00001 0.00007 0.00007 2.10073 A3 2.07691 -0.00002 -0.00001 -0.00009 -0.00010 2.07681 A4 2.13079 -0.00001 -0.00004 -0.00004 -0.00007 2.13071 A5 2.10562 0.00001 0.00002 0.00006 0.00008 2.10570 A6 2.04595 0.00000 0.00002 -0.00003 -0.00001 2.04594 A7 2.04025 0.00000 0.00000 0.00000 0.00001 2.04026 A8 2.08583 -0.00002 0.00003 -0.00010 -0.00007 2.08576 A9 2.15651 0.00002 -0.00003 0.00010 0.00006 2.15658 A10 2.04025 0.00000 0.00000 0.00000 0.00001 2.04026 A11 2.15651 0.00002 -0.00003 0.00010 0.00006 2.15658 A12 2.08583 -0.00002 0.00003 -0.00010 -0.00007 2.08576 A13 2.13079 -0.00001 -0.00004 -0.00004 -0.00007 2.13071 A14 2.04595 0.00000 0.00002 -0.00003 -0.00001 2.04594 A15 2.10562 0.00001 0.00002 0.00006 0.00008 2.10570 A16 2.10553 0.00001 0.00000 0.00002 0.00002 2.10556 A17 2.07691 -0.00002 -0.00001 -0.00009 -0.00010 2.07681 A18 2.10065 0.00001 0.00001 0.00007 0.00007 2.10073 A19 2.14317 0.00000 0.00000 -0.00002 -0.00002 2.14314 A20 2.10674 0.00001 0.00000 0.00004 0.00004 2.10677 A21 2.03316 0.00000 0.00000 -0.00001 -0.00001 2.03315 A22 2.10674 0.00001 0.00000 0.00004 0.00004 2.10677 A23 2.14317 0.00000 0.00000 -0.00002 -0.00002 2.14314 A24 2.03316 0.00000 0.00000 -0.00001 -0.00001 2.03315 D1 -0.01651 0.00000 -0.00003 0.00008 0.00005 -0.01646 D2 -3.11325 0.00000 0.00003 0.00016 0.00020 -3.11306 D3 3.11003 0.00000 -0.00007 -0.00005 -0.00012 3.10991 D4 0.01329 0.00000 -0.00001 0.00003 0.00002 0.01331 D5 -0.04495 0.00000 -0.00010 -0.00015 -0.00025 -0.04520 D6 3.11148 0.00000 -0.00006 -0.00002 -0.00008 3.11141 D7 3.11148 0.00000 -0.00006 -0.00002 -0.00008 3.11141 D8 -0.01526 0.00000 -0.00002 0.00011 0.00009 -0.01517 D9 0.12968 0.00000 0.00027 0.00005 0.00032 0.13000 D10 -2.97612 0.00000 0.00027 -0.00009 0.00018 -2.97594 D11 -3.05531 0.00000 0.00021 -0.00003 0.00018 -3.05513 D12 0.12208 0.00000 0.00021 -0.00017 0.00005 0.12212 D13 -0.18005 -0.00001 -0.00037 -0.00012 -0.00049 -0.18055 D14 2.92416 0.00000 -0.00038 0.00002 -0.00035 2.92380 D15 2.92416 0.00000 -0.00038 0.00002 -0.00035 2.92380 D16 -0.25482 0.00000 -0.00038 0.00016 -0.00022 -0.25504 D17 -0.06342 0.00000 -0.00012 0.00002 -0.00009 -0.06351 D18 3.06139 0.00000 -0.00005 0.00010 0.00005 3.06144 D19 3.11649 -0.00001 -0.00011 -0.00013 -0.00024 3.11625 D20 -0.04189 0.00000 -0.00005 -0.00004 -0.00009 -0.04198 D21 0.12968 0.00000 0.00027 0.00005 0.00032 0.13000 D22 -3.05531 0.00000 0.00021 -0.00003 0.00018 -3.05513 D23 -2.97612 0.00000 0.00027 -0.00009 0.00018 -2.97594 D24 0.12208 0.00000 0.00021 -0.00017 0.00005 0.12212 D25 -0.04189 0.00000 -0.00005 -0.00004 -0.00009 -0.04198 D26 3.11649 -0.00001 -0.00011 -0.00013 -0.00024 3.11625 D27 3.06139 0.00000 -0.00005 0.00010 0.00005 3.06144 D28 -0.06342 0.00000 -0.00012 0.00002 -0.00009 -0.06351 D29 -0.01651 0.00000 -0.00003 0.00008 0.00005 -0.01646 D30 3.11003 0.00000 -0.00007 -0.00005 -0.00012 3.10991 D31 -3.11325 0.00000 0.00003 0.00016 0.00020 -3.11306 D32 0.01329 0.00000 -0.00001 0.00003 0.00002 0.01331 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.720736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4514 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.462 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4971 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3526 -DE/DX = 0.0 ! ! R8 R(4,5) 1.462 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3526 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3518 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0867 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0849 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0862 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0862 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.638 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3585 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.998 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.085 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6433 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2244 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8977 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.5091 -DE/DX = 0.0 ! ! A9 A(4,3,13) 123.559 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.8977 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.559 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.5091 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.085 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2244 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.6433 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.638 -DE/DX = 0.0 ! ! A17 A(1,6,10) 118.998 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.3585 -DE/DX = 0.0 ! ! A19 A(4,11,12) 122.7946 -DE/DX = 0.0 ! ! A20 A(4,11,15) 120.7072 -DE/DX = 0.0 ! ! A21 A(12,11,15) 116.4917 -DE/DX = 0.0 ! ! A22 A(3,13,14) 120.7072 -DE/DX = 0.0 ! ! A23 A(3,13,16) 122.7946 -DE/DX = 0.0 ! ! A24 A(14,13,16) 116.4917 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.9461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.3761 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.1917 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.7617 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -2.5757 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.2749 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.2749 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.8744 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.4301 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -170.519 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -175.0564 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 6.9945 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -10.3163 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 167.5418 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 167.5418 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) -14.6001 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) -3.6334 -DE/DX = 0.0 ! ! D18 D(2,3,13,16) 175.405 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 178.5615 -DE/DX = 0.0 ! ! D20 D(4,3,13,16) -2.4001 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 7.4301 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -175.0564 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -170.519 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 6.9945 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -2.4001 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 178.5615 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 175.405 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -3.6334 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.9461 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 178.1917 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -178.3761 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.7617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839277 0.721859 0.074351 2 6 0 0.676509 1.409788 0.118933 3 6 0 -0.622039 0.748529 0.000911 4 6 0 -0.622041 -0.748527 -0.000909 5 6 0 0.676506 -1.409789 -0.118936 6 6 0 1.839275 -0.721862 -0.074357 7 1 0 2.789720 1.245153 0.135541 8 1 0 0.676815 2.493775 0.203937 9 1 0 0.676810 -2.493775 -0.203940 10 1 0 2.789717 -1.245158 -0.135551 11 6 0 -1.740036 -1.496401 0.141403 12 1 0 -2.720500 -1.062121 0.306038 13 6 0 -1.740034 1.496405 -0.141398 14 1 0 -1.689571 2.580952 -0.109979 15 1 0 -1.689576 -2.580948 0.109985 16 1 0 -2.720499 1.062128 -0.306029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.462556 1.461992 0.000000 4 C 2.868062 2.521689 1.497056 0.000000 5 C 2.435840 2.829593 2.521689 1.461992 0.000000 6 C 1.451359 2.435840 2.868062 2.462556 1.351763 7 H 1.086703 2.119679 3.450342 3.953920 3.402815 8 H 2.123157 1.087314 2.184978 3.498787 3.916894 9 H 3.430609 3.916894 3.498787 2.184978 1.087314 10 H 2.194664 3.402815 3.953920 3.450342 2.119679 11 C 4.211490 3.779700 2.511845 1.352583 2.432067 12 H 4.901819 4.205355 2.788385 2.143849 3.441093 13 C 3.668505 2.432067 1.352583 2.511845 3.779700 14 H 3.992865 2.649974 2.123605 3.498135 4.639441 15 H 4.833487 4.639441 3.498135 2.123605 2.649974 16 H 4.588249 3.441093 2.143849 2.788385 4.205355 6 7 8 9 10 6 C 0.000000 7 H 2.194664 0.000000 8 H 3.430609 2.455219 0.000000 9 H 2.123157 4.308041 5.004200 0.000000 10 H 1.086703 2.505022 4.308041 2.455219 0.000000 11 C 3.668505 5.294793 4.665467 2.637264 4.545161 12 H 4.588249 5.976212 4.919001 3.721750 5.530912 13 C 4.211490 4.545161 2.637264 4.665467 5.294793 14 H 4.833488 4.680672 2.388709 5.600129 5.890992 15 H 3.992865 5.890992 5.600129 2.388709 4.680672 16 H 4.901819 5.530912 3.721750 4.919001 5.976212 11 12 13 14 15 11 C 0.000000 12 H 1.084902 0.000000 13 C 3.006138 2.776251 0.000000 14 H 4.085406 3.808920 1.086175 0.000000 15 H 1.086175 1.846097 4.085407 5.166584 0.000000 16 H 2.776251 2.210670 1.084902 1.846097 3.808920 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840036 0.722065 -0.072341 2 6 0 -0.677268 1.410115 -0.115003 3 6 0 0.621280 0.748527 0.001177 4 6 0 0.621280 -0.748527 -0.001177 5 6 0 -0.677268 -1.410115 0.115003 6 6 0 -1.840036 -0.722065 0.072341 7 1 0 -2.790479 1.245528 -0.132074 8 1 0 -0.677573 2.494334 -0.196985 9 1 0 -0.677573 -2.494334 0.196985 10 1 0 -2.790479 -1.245528 0.132074 11 6 0 1.739274 -1.496003 -0.145572 12 1 0 2.719739 -1.061267 -0.308994 13 6 0 1.739274 1.496003 0.145572 14 1 0 1.688813 2.580633 0.117178 15 1 0 1.688813 -2.580633 -0.117178 16 1 0 2.719739 1.061267 0.308994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1578004 2.3764345 1.3653949 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20232 -10.20205 -10.19016 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58684 -0.56054 Alpha occ. eigenvalues -- -0.49826 -0.47822 -0.46420 -0.42154 -0.41540 Alpha occ. eigenvalues -- -0.40489 -0.38452 -0.36983 -0.34687 -0.32998 Alpha occ. eigenvalues -- -0.28295 -0.27843 -0.18927 Alpha virt. eigenvalues -- -0.06653 0.02877 0.04565 0.10041 0.11521 Alpha virt. eigenvalues -- 0.12200 0.15883 0.16990 0.17012 0.18279 Alpha virt. eigenvalues -- 0.20002 0.20753 0.24475 0.29509 0.32646 Alpha virt. eigenvalues -- 0.33067 0.35577 0.41009 0.48595 0.48682 Alpha virt. eigenvalues -- 0.50155 0.51365 0.52516 0.56315 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58598 0.60648 0.62900 0.63485 Alpha virt. eigenvalues -- 0.63936 0.65995 0.67029 0.68148 0.68814 Alpha virt. eigenvalues -- 0.71239 0.81266 0.82446 0.82679 0.83666 Alpha virt. eigenvalues -- 0.85092 0.86721 0.90531 0.93198 0.94546 Alpha virt. eigenvalues -- 0.94723 0.96992 0.98523 1.04312 1.05686 Alpha virt. eigenvalues -- 1.08983 1.12084 1.14671 1.19172 1.22720 Alpha virt. eigenvalues -- 1.27793 1.31063 1.32733 1.38463 1.40503 Alpha virt. eigenvalues -- 1.46538 1.48524 1.50966 1.53287 1.54297 Alpha virt. eigenvalues -- 1.65505 1.70606 1.72443 1.73082 1.84939 Alpha virt. eigenvalues -- 1.85122 1.89028 1.92040 1.96841 1.97363 Alpha virt. eigenvalues -- 1.98483 2.05706 2.08071 2.13874 2.17082 Alpha virt. eigenvalues -- 2.19996 2.21003 2.27042 2.29764 2.32009 Alpha virt. eigenvalues -- 2.34846 2.36817 2.37845 2.49807 2.55842 Alpha virt. eigenvalues -- 2.60586 2.61769 2.66903 2.70824 2.78745 Alpha virt. eigenvalues -- 2.82603 2.83510 2.94734 3.16722 3.36310 Alpha virt. eigenvalues -- 4.06312 4.09945 4.13077 4.15890 4.17713 Alpha virt. eigenvalues -- 4.36569 4.40638 4.70485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908688 0.579829 -0.015212 -0.032806 -0.024292 0.437684 2 C 0.579829 5.034116 0.404218 -0.013522 -0.058749 -0.024292 3 C -0.015212 0.404218 4.627177 0.397827 -0.013522 -0.032806 4 C -0.032806 -0.013522 0.397827 4.627178 0.404218 -0.015212 5 C -0.024292 -0.058749 -0.013522 0.404218 5.034116 0.579829 6 C 0.437684 -0.024292 -0.032806 -0.015212 0.579829 4.908688 7 H 0.356418 -0.037337 0.003631 0.000713 0.004489 -0.042458 8 H -0.044000 0.355574 -0.041486 0.004437 0.000303 0.004669 9 H 0.004669 0.000303 0.004437 -0.041486 0.355574 -0.044000 10 H -0.042458 0.004489 0.000713 0.003631 -0.037337 0.356418 11 C -0.000536 0.011577 -0.063016 0.582647 -0.083184 0.008274 12 H 0.000017 -0.000098 -0.010036 -0.013131 0.005315 -0.000275 13 C 0.008274 -0.083184 0.582647 -0.063016 0.011577 -0.000536 14 H 0.000209 -0.008591 -0.020727 0.004347 -0.000190 0.000021 15 H 0.000021 -0.000190 0.004347 -0.020727 -0.008591 0.000209 16 H -0.000275 0.005315 -0.013131 -0.010036 -0.000098 0.000017 7 8 9 10 11 12 1 C 0.356418 -0.044000 0.004669 -0.042458 -0.000536 0.000017 2 C -0.037337 0.355574 0.000303 0.004489 0.011577 -0.000098 3 C 0.003631 -0.041486 0.004437 0.000713 -0.063016 -0.010036 4 C 0.000713 0.004437 -0.041486 0.003631 0.582647 -0.013131 5 C 0.004489 0.000303 0.355574 -0.037337 -0.083184 0.005315 6 C -0.042458 0.004669 -0.044000 0.356418 0.008274 -0.000275 7 H 0.594712 -0.006330 -0.000183 -0.004484 0.000007 0.000000 8 H -0.006330 0.600554 0.000017 -0.000183 -0.000123 -0.000009 9 H -0.000183 0.000017 0.600554 -0.006330 -0.009939 0.000034 10 H -0.004484 -0.000183 -0.006330 0.594712 -0.000224 0.000003 11 C 0.000007 -0.000123 -0.009939 -0.000224 5.316582 0.343725 12 H 0.000000 -0.000009 0.000034 0.000003 0.343725 0.557105 13 C -0.000224 -0.009939 -0.000123 0.000007 -0.034013 0.006530 14 H -0.000018 0.007442 0.000002 0.000000 0.000161 -0.000127 15 H 0.000000 0.000002 0.007442 -0.000018 0.353278 -0.040328 16 H 0.000003 0.000034 -0.000009 0.000000 0.006530 0.005029 13 14 15 16 1 C 0.008274 0.000209 0.000021 -0.000275 2 C -0.083184 -0.008591 -0.000190 0.005315 3 C 0.582647 -0.020727 0.004347 -0.013131 4 C -0.063016 0.004347 -0.020727 -0.010036 5 C 0.011577 -0.000190 -0.008591 -0.000098 6 C -0.000536 0.000021 0.000209 0.000017 7 H -0.000224 -0.000018 0.000000 0.000003 8 H -0.009939 0.007442 0.000002 0.000034 9 H -0.000123 0.000002 0.007442 -0.000009 10 H 0.000007 0.000000 -0.000018 0.000000 11 C -0.034013 0.000161 0.353278 0.006530 12 H 0.006530 -0.000127 -0.040328 0.005029 13 C 5.316582 0.353278 0.000161 0.343725 14 H 0.353278 0.558362 0.000003 -0.040328 15 H 0.000161 0.000003 0.558362 -0.000127 16 H 0.343725 -0.040328 -0.000127 0.557105 Mulliken charges: 1 1 C -0.136231 2 C -0.169459 3 C 0.184940 4 C 0.184940 5 C -0.169459 6 C -0.136231 7 H 0.131058 8 H 0.129038 9 H 0.129038 10 H 0.131058 11 C -0.431746 12 H 0.146245 13 C -0.431746 14 H 0.146155 15 H 0.146155 16 H 0.146245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005173 2 C -0.040421 3 C 0.184940 4 C 0.184940 5 C -0.040421 6 C -0.005173 11 C -0.139345 13 C -0.139345 Electronic spatial extent (au): = 885.6895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1333 Y= 0.0000 Z= 0.0000 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2620 YY= -42.4381 ZZ= -51.4248 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1130 YY= 2.9369 ZZ= -6.0498 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9214 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3817 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2520 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8258 YYYY= -463.2028 ZZZZ= -57.7709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.9437 ZZZX= 0.0000 ZZZY= -0.4344 XXYY= -185.5303 XXZZ= -129.5889 YYZZ= -103.6298 XXYZ= 0.4844 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240093795914D+02 E-N=-1.364263392286D+03 KE= 3.065427297345D+02 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d)|C8H8|OHC15|24-Jan- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,1.8392765989,0.7218586121,0.07435079 53|C,0.6765088818,1.4097881732,0.1189333086|C,-0.6220393509,0.74852866 49,0.0009106474|C,-0.6220408812,-0.748526582,-0.0009087806|C,0.6765056 164,-1.4097887408,-0.1189358053|C,1.8392748846,-0.7218615463,-0.074357 217|H,2.7897196244,1.2451528255,0.1355414554|H,0.6768153287,2.49377475 57,0.2039373621|H,0.6768095586,-2.4937753271,-0.2039398726|H,2.7897166 434,-1.2451576807,-0.1355510915|C,-1.7400360795,-1.4964007745,0.141403 3605|H,-2.7205000957,-1.0621212445,0.3060383872|C,-1.7400335202,1.4964 051039,-0.1413976934|H,-1.6895712088,2.5809520832,-0.10997923|H,-1.689 5760365,-2.5809478604,0.1099847487|H,-2.720498964,1.0621275378,-0.3060 293748||Version=EM64W-G09RevD.01|State=1-A|HF=-309.6060227|RMSD=5.763e -009|RMSF=1.816e-005|Dipole=0.0524395,0.,0.|Quadrupole=2.3144073,2.181 8719,-4.4962792,0.0000003,-0.0000113,0.2975927|PG=C01 [X(C8H8)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 10 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:22:34 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8392765989,0.7218586121,0.0743507953 C,0,0.6765088818,1.4097881732,0.1189333086 C,0,-0.6220393509,0.7485286649,0.0009106474 C,0,-0.6220408812,-0.748526582,-0.0009087806 C,0,0.6765056164,-1.4097887408,-0.1189358053 C,0,1.8392748846,-0.7218615463,-0.074357217 H,0,2.7897196244,1.2451528255,0.1355414554 H,0,0.6768153287,2.4937747557,0.2039373621 H,0,0.6768095586,-2.4937753271,-0.2039398726 H,0,2.7897166434,-1.2451576807,-0.1355510915 C,0,-1.7400360795,-1.4964007745,0.1414033605 H,0,-2.7205000957,-1.0621212445,0.3060383872 C,0,-1.7400335202,1.4964051039,-0.1413976934 H,0,-1.6895712088,2.5809520832,-0.10997923 H,0,-1.6895760365,-2.5809478604,0.1099847487 H,0,-2.720498964,1.0621275378,-0.3060293748 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4514 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.462 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4971 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3526 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.462 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3526 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3518 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.638 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3585 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.998 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.085 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6433 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.2244 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.8977 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.5091 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 123.559 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.8977 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.559 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.5091 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.085 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2244 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.6433 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.638 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.998 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.3585 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 122.7946 calculate D2E/DX2 analytically ! ! A20 A(4,11,15) 120.7072 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 116.4917 calculate D2E/DX2 analytically ! ! A22 A(3,13,14) 120.7072 calculate D2E/DX2 analytically ! ! A23 A(3,13,16) 122.7946 calculate D2E/DX2 analytically ! ! A24 A(14,13,16) 116.4917 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.3761 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.1917 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.7617 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.5757 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.2749 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.2749 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.8744 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 7.4301 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -170.519 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -175.0564 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 6.9945 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -10.3163 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 167.5418 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 167.5418 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,11) -14.6001 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,14) -3.6334 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,16) 175.405 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 178.5615 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,16) -2.4001 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 7.4301 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -175.0564 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -170.519 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 6.9945 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -2.4001 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 178.5615 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) 175.405 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -3.6334 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.9461 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 178.1917 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -178.3761 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.7617 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 1.839277 0.721859 0.074351 2 6 0 0.676509 1.409788 0.118933 3 6 0 -0.622039 0.748529 0.000911 4 6 0 -0.622041 -0.748527 -0.000909 5 6 0 0.676506 -1.409789 -0.118936 6 6 0 1.839275 -0.721862 -0.074357 7 1 0 2.789720 1.245153 0.135541 8 1 0 0.676815 2.493775 0.203937 9 1 0 0.676810 -2.493775 -0.203940 10 1 0 2.789717 -1.245158 -0.135551 11 6 0 -1.740036 -1.496401 0.141403 12 1 0 -2.720500 -1.062121 0.306038 13 6 0 -1.740034 1.496405 -0.141398 14 1 0 -1.689571 2.580952 -0.109979 15 1 0 -1.689576 -2.580948 0.109985 16 1 0 -2.720499 1.062128 -0.306029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.462556 1.461992 0.000000 4 C 2.868062 2.521689 1.497056 0.000000 5 C 2.435840 2.829593 2.521689 1.461992 0.000000 6 C 1.451359 2.435840 2.868062 2.462556 1.351763 7 H 1.086703 2.119679 3.450342 3.953920 3.402815 8 H 2.123157 1.087314 2.184978 3.498787 3.916894 9 H 3.430609 3.916894 3.498787 2.184978 1.087314 10 H 2.194664 3.402815 3.953920 3.450342 2.119679 11 C 4.211490 3.779700 2.511845 1.352583 2.432067 12 H 4.901819 4.205355 2.788385 2.143849 3.441093 13 C 3.668505 2.432067 1.352583 2.511845 3.779700 14 H 3.992865 2.649974 2.123605 3.498135 4.639441 15 H 4.833487 4.639441 3.498135 2.123605 2.649974 16 H 4.588249 3.441093 2.143849 2.788385 4.205355 6 7 8 9 10 6 C 0.000000 7 H 2.194664 0.000000 8 H 3.430609 2.455219 0.000000 9 H 2.123157 4.308041 5.004200 0.000000 10 H 1.086703 2.505022 4.308041 2.455219 0.000000 11 C 3.668505 5.294793 4.665467 2.637264 4.545161 12 H 4.588249 5.976212 4.919001 3.721750 5.530912 13 C 4.211490 4.545161 2.637264 4.665467 5.294793 14 H 4.833488 4.680672 2.388709 5.600129 5.890992 15 H 3.992865 5.890992 5.600129 2.388709 4.680672 16 H 4.901819 5.530912 3.721750 4.919001 5.976212 11 12 13 14 15 11 C 0.000000 12 H 1.084902 0.000000 13 C 3.006138 2.776251 0.000000 14 H 4.085406 3.808920 1.086175 0.000000 15 H 1.086175 1.846097 4.085407 5.166584 0.000000 16 H 2.776251 2.210670 1.084902 1.846097 3.808920 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840036 0.722065 -0.072341 2 6 0 -0.677268 1.410115 -0.115003 3 6 0 0.621280 0.748527 0.001177 4 6 0 0.621280 -0.748527 -0.001177 5 6 0 -0.677268 -1.410115 0.115003 6 6 0 -1.840036 -0.722065 0.072341 7 1 0 -2.790479 1.245528 -0.132074 8 1 0 -0.677573 2.494334 -0.196985 9 1 0 -0.677573 -2.494334 0.196985 10 1 0 -2.790479 -1.245528 0.132074 11 6 0 1.739274 -1.496003 -0.145572 12 1 0 2.719739 -1.061267 -0.308994 13 6 0 1.739274 1.496003 0.145572 14 1 0 1.688813 2.580633 0.117178 15 1 0 1.688813 -2.580633 -0.117178 16 1 0 2.719739 1.061267 0.308994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1578004 2.3764345 1.3653949 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.0093795914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.10D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Xylylene_Opt_B3LYP_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=44760080. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.606022695 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.11048858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=44690558. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.93D-15 1.96D-09 XBig12= 2.29D+02 1.33D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.93D-15 1.96D-09 XBig12= 2.48D+01 1.06D+00. 48 vectors produced by pass 2 Test12= 5.93D-15 1.96D-09 XBig12= 2.97D-01 1.53D-01. 48 vectors produced by pass 3 Test12= 5.93D-15 1.96D-09 XBig12= 4.81D-04 4.12D-03. 48 vectors produced by pass 4 Test12= 5.93D-15 1.96D-09 XBig12= 5.16D-07 1.13D-04. 30 vectors produced by pass 5 Test12= 5.93D-15 1.96D-09 XBig12= 4.05D-10 3.08D-06. 3 vectors produced by pass 6 Test12= 5.93D-15 1.96D-09 XBig12= 3.98D-13 9.75D-08. 2 vectors produced by pass 7 Test12= 5.93D-15 1.96D-09 XBig12= 3.24D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 275 with 51 vectors. Isotropic polarizability for W= 0.000000 83.71 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20232 -10.20205 -10.19016 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85252 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58684 -0.56054 Alpha occ. eigenvalues -- -0.49826 -0.47822 -0.46420 -0.42154 -0.41540 Alpha occ. eigenvalues -- -0.40489 -0.38452 -0.36983 -0.34687 -0.32998 Alpha occ. eigenvalues -- -0.28295 -0.27843 -0.18927 Alpha virt. eigenvalues -- -0.06653 0.02877 0.04565 0.10041 0.11521 Alpha virt. eigenvalues -- 0.12200 0.15883 0.16990 0.17012 0.18279 Alpha virt. eigenvalues -- 0.20002 0.20753 0.24475 0.29509 0.32646 Alpha virt. eigenvalues -- 0.33067 0.35577 0.41009 0.48595 0.48682 Alpha virt. eigenvalues -- 0.50155 0.51365 0.52516 0.56315 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58598 0.60648 0.62900 0.63485 Alpha virt. eigenvalues -- 0.63936 0.65995 0.67029 0.68148 0.68814 Alpha virt. eigenvalues -- 0.71239 0.81266 0.82446 0.82679 0.83666 Alpha virt. eigenvalues -- 0.85092 0.86721 0.90531 0.93198 0.94546 Alpha virt. eigenvalues -- 0.94723 0.96992 0.98523 1.04312 1.05686 Alpha virt. eigenvalues -- 1.08983 1.12084 1.14671 1.19172 1.22720 Alpha virt. eigenvalues -- 1.27793 1.31063 1.32733 1.38463 1.40503 Alpha virt. eigenvalues -- 1.46538 1.48524 1.50966 1.53287 1.54297 Alpha virt. eigenvalues -- 1.65505 1.70606 1.72443 1.73082 1.84939 Alpha virt. eigenvalues -- 1.85122 1.89028 1.92040 1.96841 1.97363 Alpha virt. eigenvalues -- 1.98483 2.05706 2.08071 2.13874 2.17082 Alpha virt. eigenvalues -- 2.19996 2.21003 2.27042 2.29764 2.32009 Alpha virt. eigenvalues -- 2.34846 2.36817 2.37845 2.49807 2.55842 Alpha virt. eigenvalues -- 2.60586 2.61770 2.66903 2.70824 2.78745 Alpha virt. eigenvalues -- 2.82603 2.83510 2.94734 3.16722 3.36310 Alpha virt. eigenvalues -- 4.06312 4.09945 4.13077 4.15890 4.17713 Alpha virt. eigenvalues -- 4.36569 4.40638 4.70485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908688 0.579829 -0.015212 -0.032806 -0.024292 0.437684 2 C 0.579829 5.034116 0.404218 -0.013522 -0.058749 -0.024292 3 C -0.015212 0.404218 4.627177 0.397827 -0.013522 -0.032806 4 C -0.032806 -0.013522 0.397827 4.627177 0.404218 -0.015212 5 C -0.024292 -0.058749 -0.013522 0.404218 5.034116 0.579829 6 C 0.437684 -0.024292 -0.032806 -0.015212 0.579829 4.908688 7 H 0.356418 -0.037337 0.003631 0.000713 0.004489 -0.042458 8 H -0.044000 0.355574 -0.041486 0.004437 0.000303 0.004669 9 H 0.004669 0.000303 0.004437 -0.041486 0.355574 -0.044000 10 H -0.042458 0.004489 0.000713 0.003631 -0.037337 0.356418 11 C -0.000536 0.011577 -0.063016 0.582647 -0.083184 0.008274 12 H 0.000017 -0.000098 -0.010036 -0.013131 0.005315 -0.000275 13 C 0.008274 -0.083184 0.582647 -0.063016 0.011577 -0.000536 14 H 0.000209 -0.008591 -0.020727 0.004347 -0.000190 0.000021 15 H 0.000021 -0.000190 0.004347 -0.020727 -0.008591 0.000209 16 H -0.000275 0.005315 -0.013131 -0.010036 -0.000098 0.000017 7 8 9 10 11 12 1 C 0.356418 -0.044000 0.004669 -0.042458 -0.000536 0.000017 2 C -0.037337 0.355574 0.000303 0.004489 0.011577 -0.000098 3 C 0.003631 -0.041486 0.004437 0.000713 -0.063016 -0.010036 4 C 0.000713 0.004437 -0.041486 0.003631 0.582647 -0.013131 5 C 0.004489 0.000303 0.355574 -0.037337 -0.083184 0.005315 6 C -0.042458 0.004669 -0.044000 0.356418 0.008274 -0.000275 7 H 0.594712 -0.006330 -0.000183 -0.004484 0.000007 0.000000 8 H -0.006330 0.600554 0.000017 -0.000183 -0.000123 -0.000009 9 H -0.000183 0.000017 0.600554 -0.006330 -0.009939 0.000034 10 H -0.004484 -0.000183 -0.006330 0.594712 -0.000224 0.000003 11 C 0.000007 -0.000123 -0.009939 -0.000224 5.316582 0.343725 12 H 0.000000 -0.000009 0.000034 0.000003 0.343725 0.557105 13 C -0.000224 -0.009939 -0.000123 0.000007 -0.034013 0.006530 14 H -0.000018 0.007442 0.000002 0.000000 0.000161 -0.000127 15 H 0.000000 0.000002 0.007442 -0.000018 0.353278 -0.040328 16 H 0.000003 0.000034 -0.000009 0.000000 0.006530 0.005029 13 14 15 16 1 C 0.008274 0.000209 0.000021 -0.000275 2 C -0.083184 -0.008591 -0.000190 0.005315 3 C 0.582647 -0.020727 0.004347 -0.013131 4 C -0.063016 0.004347 -0.020727 -0.010036 5 C 0.011577 -0.000190 -0.008591 -0.000098 6 C -0.000536 0.000021 0.000209 0.000017 7 H -0.000224 -0.000018 0.000000 0.000003 8 H -0.009939 0.007442 0.000002 0.000034 9 H -0.000123 0.000002 0.007442 -0.000009 10 H 0.000007 0.000000 -0.000018 0.000000 11 C -0.034013 0.000161 0.353278 0.006530 12 H 0.006530 -0.000127 -0.040328 0.005029 13 C 5.316582 0.353278 0.000161 0.343725 14 H 0.353278 0.558362 0.000003 -0.040328 15 H 0.000161 0.000003 0.558362 -0.000127 16 H 0.343725 -0.040328 -0.000127 0.557105 Mulliken charges: 1 1 C -0.136232 2 C -0.169459 3 C 0.184940 4 C 0.184940 5 C -0.169459 6 C -0.136232 7 H 0.131058 8 H 0.129038 9 H 0.129038 10 H 0.131058 11 C -0.431746 12 H 0.146245 13 C -0.431746 14 H 0.146155 15 H 0.146155 16 H 0.146245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005173 2 C -0.040421 3 C 0.184940 4 C 0.184940 5 C -0.040421 6 C -0.005173 11 C -0.139345 13 C -0.139345 APT charges: 1 1 C 0.015566 2 C -0.008872 3 C 0.035920 4 C 0.035920 5 C -0.008872 6 C 0.015566 7 H 0.009428 8 H 0.012551 9 H 0.012551 10 H 0.009428 11 C -0.129438 12 H 0.030459 13 C -0.129438 14 H 0.034386 15 H 0.034386 16 H 0.030459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024995 2 C 0.003679 3 C 0.035920 4 C 0.035920 5 C 0.003679 6 C 0.024995 11 C -0.064593 13 C -0.064594 Electronic spatial extent (au): = 885.6895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1333 Y= 0.0000 Z= 0.0000 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2620 YY= -42.4381 ZZ= -51.4248 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1130 YY= 2.9369 ZZ= -6.0498 XY= 0.0000 XZ= 0.0000 YZ= -0.3752 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9214 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3817 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.2520 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8259 YYYY= -463.2029 ZZZZ= -57.7709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.9437 ZZZX= 0.0000 ZZZY= -0.4344 XXYY= -185.5303 XXZZ= -129.5889 YYZZ= -103.6298 XXYZ= 0.4844 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240093795914D+02 E-N=-1.364263391426D+03 KE= 3.065427295774D+02 Exact polarizability: 114.606 0.000 107.872 0.000 0.507 28.650 Approx polarizability: 196.903 0.000 190.651 0.000 2.939 43.795 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1362 -1.9689 -0.0010 -0.0010 -0.0006 3.5190 Low frequencies --- 57.7004 238.3521 362.4480 Diagonal vibrational polarizability: 0.9761536 1.5641405 6.7298743 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 -- 57.7004 238.3521 362.4480 Red. masses -- 3.1593 3.5711 2.5475 Frc consts -- 0.0062 0.1195 0.1972 IR Inten -- 0.0235 1.3371 1.0779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.12 0.01 -0.03 -0.17 -0.02 0.01 0.03 2 6 -0.01 0.01 0.18 0.00 0.00 0.18 -0.03 0.03 -0.01 3 6 0.00 0.00 0.00 0.01 0.02 0.18 -0.06 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.01 0.02 0.18 -0.06 0.01 0.03 5 6 -0.01 -0.01 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.01 6 6 -0.01 -0.01 -0.12 -0.01 -0.03 -0.17 -0.02 -0.01 -0.03 7 1 -0.01 0.02 0.22 0.01 -0.04 -0.35 -0.03 -0.01 0.08 8 1 -0.01 0.02 0.31 -0.01 0.01 0.28 -0.03 0.04 0.02 9 1 -0.01 -0.02 -0.31 0.01 0.01 0.28 -0.03 -0.04 -0.02 10 1 -0.01 -0.02 -0.22 -0.01 -0.04 -0.35 -0.03 0.01 -0.08 11 6 0.02 -0.03 0.22 -0.05 0.02 -0.14 0.08 0.23 0.03 12 1 0.07 -0.06 0.46 -0.08 0.02 -0.32 -0.04 0.47 -0.08 13 6 0.02 0.03 -0.22 0.05 0.02 -0.14 0.08 -0.23 -0.03 14 1 -0.02 0.03 -0.19 0.06 0.01 -0.25 0.37 -0.22 -0.10 15 1 -0.02 -0.03 0.19 -0.06 0.01 -0.25 0.37 0.22 0.10 16 1 0.07 0.06 -0.46 0.08 0.02 -0.32 -0.04 -0.47 0.08 4 5 6 A A A Frequencies -- 417.0385 437.1476 441.1084 Red. masses -- 2.4831 2.2356 3.0203 Frc consts -- 0.2544 0.2517 0.3463 IR Inten -- 1.1879 0.0237 9.1366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.01 0.02 0.17 0.05 -0.08 0.08 2 6 -0.09 0.05 0.02 0.01 0.00 -0.08 0.04 -0.05 -0.15 3 6 0.00 0.15 -0.06 0.01 0.00 -0.13 0.06 0.07 0.16 4 6 0.00 0.15 -0.06 0.01 0.00 0.13 -0.06 0.07 0.16 5 6 0.09 0.05 0.02 0.01 0.00 0.08 -0.04 -0.05 -0.15 6 6 0.03 -0.09 -0.01 0.01 -0.02 -0.17 -0.05 -0.08 0.08 7 1 -0.07 -0.16 0.03 0.01 0.04 0.51 0.07 -0.06 -0.05 8 1 -0.23 0.05 0.09 0.01 0.01 0.07 -0.04 -0.07 -0.48 9 1 0.23 0.05 0.09 0.01 -0.01 -0.07 0.04 -0.07 -0.48 10 1 0.07 -0.16 0.03 0.01 -0.04 -0.51 -0.07 -0.06 -0.05 11 6 -0.13 -0.06 0.03 -0.03 -0.03 -0.02 -0.11 0.06 -0.03 12 1 -0.01 -0.35 -0.01 -0.08 -0.06 -0.38 -0.09 0.06 0.09 13 6 0.13 -0.06 0.03 -0.03 0.03 0.02 0.11 0.06 -0.03 14 1 0.42 -0.04 0.18 -0.04 0.03 -0.16 0.16 0.05 -0.34 15 1 -0.42 -0.04 0.18 -0.04 -0.03 0.16 -0.16 0.05 -0.34 16 1 0.01 -0.35 -0.01 -0.08 0.06 0.38 0.09 0.06 0.09 7 8 9 A A A Frequencies -- 503.5686 591.7738 649.0898 Red. masses -- 3.9220 6.3692 1.0294 Frc consts -- 0.5860 1.3142 0.2555 IR Inten -- 7.3805 0.6164 14.6312 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.03 0.29 0.02 -0.03 -0.01 0.00 -0.03 2 6 0.14 -0.08 0.07 0.07 0.31 0.01 -0.01 0.00 -0.01 3 6 0.15 0.03 -0.15 -0.17 0.03 0.01 -0.01 0.00 0.00 4 6 -0.15 0.03 -0.15 -0.17 -0.03 -0.01 0.01 0.00 0.00 5 6 -0.14 -0.08 0.07 0.07 -0.31 -0.01 0.01 0.00 -0.01 6 6 -0.14 -0.11 -0.03 0.29 -0.02 0.03 0.01 0.00 -0.03 7 1 0.21 0.03 0.12 0.15 -0.24 -0.04 -0.01 0.02 0.26 8 1 0.02 -0.06 0.33 0.07 0.31 0.05 -0.01 0.03 0.31 9 1 -0.02 -0.06 0.33 0.07 -0.31 -0.05 0.01 0.03 0.31 10 1 -0.21 0.03 0.12 0.15 0.24 0.04 0.01 0.02 0.26 11 6 -0.09 0.13 0.04 -0.17 0.03 0.02 0.00 0.00 0.00 12 1 -0.17 0.30 0.05 -0.17 0.01 0.02 0.07 -0.01 0.38 13 6 0.09 0.13 0.04 -0.17 -0.03 -0.02 0.00 0.00 0.00 14 1 -0.11 0.12 0.22 -0.20 -0.03 -0.09 0.08 -0.01 -0.43 15 1 0.11 0.12 0.22 -0.20 0.03 0.09 -0.08 -0.01 -0.43 16 1 0.17 0.30 0.05 -0.17 -0.01 -0.02 -0.07 -0.01 0.38 10 11 12 A A A Frequencies -- 686.9885 726.8177 751.6343 Red. masses -- 1.2742 4.1692 2.6021 Frc consts -- 0.3543 1.2976 0.8662 IR Inten -- 0.5152 0.6035 0.6573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.08 -0.07 0.03 -0.01 0.00 0.01 0.12 2 6 0.00 0.01 -0.07 -0.13 0.21 -0.01 0.00 0.00 -0.06 3 6 0.00 0.01 0.00 0.04 0.18 -0.02 -0.02 0.00 0.23 4 6 0.00 -0.01 0.00 0.04 -0.18 0.02 -0.02 0.00 -0.23 5 6 0.00 -0.01 0.07 -0.13 -0.21 0.01 0.00 0.00 0.06 6 6 0.01 -0.01 -0.08 -0.07 -0.03 0.01 0.00 -0.01 -0.12 7 1 0.00 0.00 0.10 -0.15 -0.11 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 -0.20 -0.29 0.22 -0.02 0.02 -0.02 -0.39 9 1 0.00 0.00 0.20 -0.29 -0.22 0.02 0.02 0.02 0.39 10 1 0.00 0.00 -0.10 -0.15 0.11 0.01 0.00 0.00 0.01 11 6 0.00 0.01 -0.01 0.15 -0.14 -0.02 0.01 -0.01 -0.01 12 1 0.07 0.03 0.45 0.08 0.03 -0.07 0.03 -0.05 -0.01 13 6 0.00 -0.01 0.01 0.15 0.14 0.02 0.01 0.01 0.01 14 1 -0.04 0.00 0.48 0.39 0.16 0.00 0.05 0.00 -0.52 15 1 -0.04 0.00 -0.48 0.39 -0.16 0.00 0.05 0.00 0.52 16 1 0.07 -0.03 -0.45 0.08 -0.03 0.07 0.03 0.05 0.01 13 14 15 A A A Frequencies -- 805.8571 845.0551 872.8964 Red. masses -- 1.3322 1.4379 3.5431 Frc consts -- 0.5097 0.6050 1.5906 IR Inten -- 21.6014 0.1300 1.5419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 -0.01 -0.08 0.22 -0.09 0.02 2 6 0.00 0.01 0.09 0.00 -0.01 -0.09 0.09 0.07 -0.01 3 6 0.01 0.00 -0.07 -0.01 0.00 0.07 -0.12 0.06 0.01 4 6 -0.01 0.00 -0.07 -0.01 0.00 -0.07 0.12 0.06 0.01 5 6 0.00 0.01 0.09 0.00 0.01 0.09 -0.09 0.07 -0.01 6 6 0.00 0.00 0.04 0.00 0.01 0.08 -0.22 -0.09 0.02 7 1 0.01 -0.05 -0.48 -0.01 0.03 0.40 0.33 0.09 -0.05 8 1 0.01 -0.02 -0.27 -0.03 0.04 0.49 -0.02 0.07 0.03 9 1 -0.01 -0.02 -0.27 -0.03 -0.04 -0.49 0.02 0.07 0.03 10 1 -0.01 -0.05 -0.48 -0.01 -0.03 -0.40 -0.33 0.09 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.16 -0.03 -0.01 12 1 0.06 0.01 0.36 0.04 0.00 0.24 0.29 -0.37 -0.12 13 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.16 -0.03 -0.01 14 1 0.02 -0.01 -0.21 0.03 0.00 -0.13 0.15 -0.02 -0.05 15 1 -0.02 -0.01 -0.21 0.03 0.00 0.13 -0.15 -0.02 -0.05 16 1 -0.06 0.01 0.36 0.04 0.00 -0.24 -0.29 -0.37 -0.12 16 17 18 A A A Frequencies -- 896.3678 900.1316 968.5242 Red. masses -- 1.3878 1.6238 1.9764 Frc consts -- 0.6570 0.7752 1.0923 IR Inten -- 91.3526 1.4154 0.4904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.08 0.11 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.10 0.00 3 6 0.01 0.00 -0.05 -0.01 0.00 0.10 0.04 -0.07 -0.01 4 6 -0.01 0.00 -0.05 -0.01 0.00 -0.10 0.04 0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.10 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.02 -0.08 -0.11 0.03 7 1 -0.01 -0.02 -0.08 0.00 0.01 0.14 -0.07 0.15 0.06 8 1 0.00 0.00 0.02 0.00 0.01 0.06 0.17 0.11 -0.04 9 1 0.00 0.00 0.02 0.00 -0.01 -0.06 0.17 -0.11 0.04 10 1 0.01 -0.02 -0.08 0.00 -0.01 -0.14 -0.07 -0.15 -0.06 11 6 0.01 0.00 0.12 0.02 0.00 0.13 0.05 0.08 -0.01 12 1 -0.10 0.02 -0.48 -0.08 -0.01 -0.48 0.23 -0.36 -0.04 13 6 -0.01 0.00 0.12 0.02 0.00 -0.13 0.05 -0.08 0.01 14 1 0.05 -0.01 -0.48 -0.06 0.02 0.45 -0.43 -0.10 -0.06 15 1 -0.05 -0.01 -0.48 -0.06 -0.02 -0.45 -0.43 0.10 0.06 16 1 0.10 0.02 -0.48 -0.08 0.01 0.48 0.23 0.36 0.04 19 20 21 A A A Frequencies -- 971.5637 974.2210 992.1469 Red. masses -- 1.4312 1.8084 1.2838 Frc consts -- 0.7960 1.0112 0.7446 IR Inten -- 3.6419 1.5099 0.1712 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.07 0.05 -0.06 -0.04 0.01 -0.02 -0.08 2 6 -0.02 0.06 -0.08 -0.03 0.14 0.04 0.00 0.00 0.07 3 6 0.01 -0.02 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 5 6 0.02 0.06 -0.08 0.03 0.14 0.04 0.00 0.00 -0.07 6 6 -0.02 -0.02 0.07 -0.05 -0.06 -0.04 0.01 0.02 0.08 7 1 -0.01 -0.12 -0.40 0.00 -0.11 0.31 0.00 0.04 0.52 8 1 -0.09 0.11 0.46 -0.14 0.12 -0.32 0.00 -0.04 -0.45 9 1 0.09 0.11 0.46 0.14 0.12 -0.32 0.00 0.04 0.45 10 1 0.01 -0.12 -0.40 0.00 -0.11 0.31 0.00 -0.04 -0.52 11 6 -0.02 -0.04 -0.01 -0.02 -0.07 0.01 -0.01 -0.01 -0.01 12 1 -0.10 0.16 0.02 -0.17 0.27 0.02 -0.02 0.03 0.02 13 6 0.02 -0.04 -0.01 0.02 -0.07 0.01 -0.01 0.01 0.01 14 1 -0.19 -0.04 0.04 -0.32 -0.08 -0.08 0.04 0.01 -0.02 15 1 0.19 -0.04 0.04 0.32 -0.08 -0.08 0.04 -0.01 0.02 16 1 0.10 0.16 0.02 0.17 0.27 0.02 -0.02 -0.03 -0.02 22 23 24 A A A Frequencies -- 1028.7029 1195.0592 1197.5764 Red. masses -- 1.7276 1.3611 1.0962 Frc consts -- 1.0771 1.1453 0.9263 IR Inten -- 1.9419 3.2638 0.2442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 -0.02 0.01 0.03 0.00 0.03 0.02 0.00 2 6 0.07 0.01 0.00 -0.04 -0.07 0.01 0.00 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.03 0.06 0.00 -0.02 0.04 0.00 4 6 -0.01 -0.01 0.00 0.03 0.06 0.00 -0.02 -0.04 0.00 5 6 0.07 -0.01 0.00 0.04 -0.07 0.01 0.00 0.02 0.00 6 6 -0.05 -0.14 0.02 -0.01 0.03 0.00 0.03 -0.02 0.00 7 1 0.07 0.38 -0.04 0.24 0.43 -0.04 0.29 0.48 -0.04 8 1 0.37 0.02 0.02 -0.41 -0.08 -0.01 -0.40 -0.02 -0.01 9 1 0.37 -0.02 -0.02 0.41 -0.08 -0.01 -0.40 0.02 0.01 10 1 0.07 -0.38 0.04 -0.24 0.43 -0.04 0.29 -0.48 0.04 11 6 -0.05 -0.05 0.01 -0.01 -0.05 0.00 0.01 0.02 0.00 12 1 -0.18 0.25 0.03 -0.08 0.11 0.02 0.04 -0.06 -0.01 13 6 -0.05 0.05 -0.01 0.01 -0.05 0.00 0.01 -0.02 0.00 14 1 0.29 0.07 0.03 -0.21 -0.07 -0.04 -0.09 -0.02 -0.01 15 1 0.29 -0.07 -0.03 0.21 -0.07 -0.04 -0.09 0.02 0.01 16 1 -0.18 -0.25 -0.03 0.08 0.11 0.02 0.04 0.06 0.01 25 26 27 A A A Frequencies -- 1275.0869 1336.9139 1388.8505 Red. masses -- 1.7448 2.5104 1.4026 Frc consts -- 1.6714 2.6436 1.5940 IR Inten -- 1.8556 0.0739 0.3096 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.01 0.05 -0.01 0.00 0.06 -0.01 2 6 -0.03 0.04 0.00 -0.04 0.05 -0.01 0.09 -0.03 0.01 3 6 0.08 -0.13 0.01 0.18 -0.14 0.03 0.04 0.06 0.01 4 6 -0.08 -0.13 0.01 0.18 0.14 -0.03 -0.04 0.06 0.01 5 6 0.03 0.04 0.00 -0.04 -0.05 0.01 -0.09 -0.03 0.01 6 6 -0.02 0.02 0.00 0.01 -0.05 0.01 0.00 0.06 -0.01 7 1 0.05 0.08 -0.01 -0.05 -0.05 0.00 -0.25 -0.39 0.04 8 1 -0.58 0.04 -0.02 -0.49 0.06 -0.01 -0.33 -0.03 -0.01 9 1 0.58 0.04 -0.02 -0.49 -0.06 0.01 0.33 -0.03 -0.01 10 1 -0.05 0.08 -0.01 -0.05 0.05 0.00 0.25 -0.39 0.04 11 6 0.02 0.07 0.00 -0.09 -0.01 0.01 0.02 -0.02 0.00 12 1 0.11 -0.15 -0.02 -0.25 0.35 0.03 0.12 -0.22 -0.01 13 6 -0.02 0.07 0.00 -0.09 0.01 -0.01 -0.02 -0.02 0.00 14 1 0.28 0.08 0.04 0.02 0.00 -0.01 -0.30 -0.05 -0.04 15 1 -0.28 0.08 0.04 0.02 0.00 0.01 0.30 -0.05 -0.04 16 1 -0.11 -0.15 -0.02 -0.25 -0.35 -0.03 -0.12 -0.22 -0.01 28 29 30 A A A Frequencies -- 1456.3907 1468.5074 1497.2778 Red. masses -- 1.8698 1.3590 1.5618 Frc consts -- 2.3367 1.7267 2.0629 IR Inten -- 5.4751 3.3382 0.3383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.01 0.03 0.04 0.00 0.00 -0.11 0.01 2 6 0.10 -0.03 0.01 0.05 -0.03 0.01 -0.08 0.03 -0.01 3 6 0.02 0.15 0.00 -0.10 -0.01 -0.01 0.07 0.04 0.01 4 6 0.02 -0.15 0.00 0.10 -0.01 -0.01 0.07 -0.04 -0.01 5 6 0.10 0.03 -0.01 -0.05 -0.03 0.01 -0.08 -0.03 0.01 6 6 -0.04 -0.06 0.01 -0.03 0.04 0.00 0.00 0.11 -0.01 7 1 -0.21 -0.23 0.02 -0.12 -0.24 0.02 0.19 0.23 -0.02 8 1 -0.19 -0.03 -0.01 -0.20 -0.04 -0.01 0.39 0.04 0.01 9 1 -0.19 0.03 0.01 0.20 -0.04 -0.01 0.39 -0.04 -0.01 10 1 -0.21 0.23 -0.02 0.12 -0.24 0.02 0.19 -0.23 0.02 11 6 0.00 0.02 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 12 1 -0.14 0.29 0.02 -0.20 0.42 0.02 -0.14 0.31 0.02 13 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 14 1 -0.46 -0.06 -0.07 0.39 0.01 0.06 -0.34 -0.03 -0.05 15 1 -0.46 0.06 0.07 -0.39 0.01 0.06 -0.34 0.03 0.05 16 1 -0.14 -0.29 -0.02 0.20 0.42 0.02 -0.14 -0.31 -0.02 31 32 33 A A A Frequencies -- 1611.4309 1642.4429 1660.3275 Red. masses -- 7.6125 3.3024 4.1025 Frc consts -- 11.6466 5.2489 6.6632 IR Inten -- 2.4386 10.5825 4.1837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.31 0.03 -0.01 -0.01 0.00 -0.15 -0.08 0.01 2 6 0.32 0.18 -0.01 -0.03 -0.01 0.00 0.11 0.05 0.00 3 6 -0.01 -0.05 0.00 0.16 0.17 0.02 0.20 0.10 0.02 4 6 -0.01 0.05 0.00 0.16 -0.17 -0.02 -0.20 0.10 0.02 5 6 0.32 -0.18 0.01 -0.03 0.01 0.00 -0.11 0.05 0.00 6 6 -0.26 0.31 -0.03 -0.01 0.01 0.00 0.15 -0.08 0.01 7 1 0.01 0.23 -0.03 0.00 0.00 0.00 0.02 0.25 -0.02 8 1 -0.27 0.20 -0.04 0.12 0.00 0.01 -0.04 0.07 0.00 9 1 -0.27 -0.20 0.04 0.12 0.00 -0.01 0.04 0.07 0.00 10 1 0.01 -0.23 0.03 0.00 0.00 0.00 -0.02 0.25 -0.02 11 6 -0.05 0.00 0.01 -0.18 0.13 0.02 0.19 -0.12 -0.02 12 1 -0.01 -0.07 0.02 0.06 -0.47 -0.03 0.00 0.36 -0.01 13 6 -0.05 0.00 -0.01 -0.18 -0.13 -0.02 -0.19 -0.12 -0.02 14 1 0.14 0.00 0.04 0.38 -0.11 0.04 0.38 -0.10 0.06 15 1 0.14 0.00 -0.04 0.38 0.11 -0.04 -0.38 -0.10 0.06 16 1 -0.01 0.07 -0.02 0.06 0.47 0.03 0.00 0.36 -0.01 34 35 36 A A A Frequencies -- 1715.7536 3172.5140 3175.9105 Red. masses -- 5.4850 1.0615 1.0618 Frc consts -- 9.5134 6.2945 6.3102 IR Inten -- 1.2073 2.3049 3.8986 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.13 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 2 6 -0.27 -0.10 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 3 6 0.19 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 6 -0.22 0.13 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 7 1 -0.02 -0.35 0.04 0.11 -0.06 0.01 -0.07 0.04 0.00 8 1 0.31 -0.12 0.03 0.00 0.19 -0.01 0.00 -0.23 0.02 9 1 -0.31 -0.12 0.03 0.00 0.19 -0.01 0.00 0.23 -0.02 10 1 0.02 -0.35 0.04 -0.11 -0.06 0.01 -0.07 -0.04 0.00 11 6 0.11 -0.07 -0.01 -0.03 0.03 0.00 -0.03 0.03 0.00 12 1 0.02 0.16 0.00 0.39 0.18 -0.06 0.37 0.17 -0.06 13 6 -0.11 -0.07 -0.01 0.03 0.03 0.00 -0.03 -0.03 0.00 14 1 0.18 -0.07 0.03 0.03 -0.51 0.01 -0.03 0.52 -0.01 15 1 -0.18 -0.07 0.03 -0.03 -0.51 0.01 -0.03 -0.52 0.01 16 1 -0.02 0.16 0.00 -0.39 0.18 -0.06 0.37 -0.17 0.06 37 38 39 A A A Frequencies -- 3177.8230 3182.9470 3196.4016 Red. masses -- 1.0824 1.0834 1.0952 Frc consts -- 6.4401 6.4669 6.5926 IR Inten -- 1.4789 3.2700 40.6628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.00 2 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.04 0.00 6 6 0.03 0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 7 1 0.40 -0.22 0.03 0.27 -0.15 0.02 0.46 -0.25 0.03 8 1 0.00 0.48 -0.04 0.00 0.58 -0.04 0.00 -0.47 0.04 9 1 0.00 0.48 -0.04 0.00 -0.58 0.04 0.00 -0.47 0.04 10 1 -0.40 -0.22 0.03 0.27 0.15 -0.02 -0.46 -0.25 0.03 11 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.14 -0.06 0.02 0.14 0.07 -0.02 0.03 0.01 -0.01 13 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.17 0.00 -0.01 0.19 0.00 0.00 -0.02 0.00 15 1 0.01 0.17 0.00 -0.01 -0.19 0.00 0.00 -0.02 0.00 16 1 0.14 -0.06 0.02 0.14 -0.07 0.02 -0.03 0.01 -0.01 40 41 42 A A A Frequencies -- 3207.9103 3253.2504 3258.4749 Red. masses -- 1.0976 1.1164 1.1152 Frc consts -- 6.6549 6.9617 6.9766 IR Inten -- 24.2554 12.6390 4.2538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.55 -0.31 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.31 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.00 0.31 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.55 0.31 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 0.06 -0.01 0.04 0.05 -0.01 12 1 -0.02 -0.01 0.00 -0.48 -0.21 0.08 -0.50 -0.22 0.08 13 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.04 -0.05 0.01 14 1 0.00 -0.02 0.00 0.02 -0.46 0.01 -0.02 0.43 -0.01 15 1 0.00 0.02 0.00 -0.02 -0.46 0.01 -0.02 -0.43 0.01 16 1 -0.02 0.01 0.00 0.48 -0.21 0.08 -0.50 0.22 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 571.51846 759.432341321.77230 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00032 Z 0.00000 0.00032 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) 0.15155 0.11405 0.06553 Rotational constants (GHZ): 3.15780 2.37643 1.36539 Zero-point vibrational energy 348053.4 (Joules/Mol) 83.18676 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.02 342.94 521.48 600.02 628.96 (Kelvin) 634.66 724.52 851.43 933.89 988.42 1045.73 1081.43 1159.45 1215.84 1255.90 1289.67 1295.09 1393.49 1397.86 1401.68 1427.48 1480.07 1719.42 1723.04 1834.56 1923.52 1998.24 2095.42 2112.85 2154.25 2318.49 2363.11 2388.84 2468.58 4564.53 4569.42 4572.17 4579.55 4598.90 4615.46 4680.70 4688.21 Zero-point correction= 0.132567 (Hartree/Particle) Thermal correction to Energy= 0.139340 Thermal correction to Enthalpy= 0.140284 Thermal correction to Gibbs Free Energy= 0.101531 Sum of electronic and zero-point Energies= -309.473456 Sum of electronic and thermal Energies= -309.466683 Sum of electronic and thermal Enthalpies= -309.465739 Sum of electronic and thermal Free Energies= -309.504492 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.437 27.019 81.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.841 Vibrational 85.659 21.057 13.884 Vibration 1 0.596 1.974 4.534 Vibration 2 0.656 1.782 1.815 Vibration 3 0.736 1.550 1.112 Vibration 4 0.780 1.433 0.902 Vibration 5 0.797 1.389 0.836 Vibration 6 0.801 1.381 0.823 Vibration 7 0.859 1.242 0.649 Vibration 8 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.199128D-46 -46.700867 -107.532721 Total V=0 0.188528D+15 14.275377 32.870269 Vib (Bot) 0.176015D-59 -59.754449 -137.589704 Vib (Bot) 1 0.357982D+01 0.553861 1.275313 Vib (Bot) 2 0.823268D+00 -0.084459 -0.194473 Vib (Bot) 3 0.504876D+00 -0.296815 -0.683443 Vib (Bot) 4 0.421990D+00 -0.374698 -0.862774 Vib (Bot) 5 0.396349D+00 -0.401922 -0.925461 Vib (Bot) 6 0.391556D+00 -0.407206 -0.937627 Vib (Bot) 7 0.325342D+00 -0.487660 -1.122879 Vib (Bot) 8 0.254458D+00 -0.594384 -1.368619 Vib (V=0) 0.166646D+02 1.221795 2.813287 Vib (V=0) 1 0.411457D+01 0.614324 1.414534 Vib (V=0) 2 0.146321D+01 0.165306 0.380632 Vib (V=0) 3 0.121056D+01 0.082987 0.191085 Vib (V=0) 4 0.115427D+01 0.062309 0.143472 Vib (V=0) 5 0.113804D+01 0.056157 0.129306 Vib (V=0) 6 0.113507D+01 0.055023 0.126696 Vib (V=0) 7 0.109653D+01 0.040020 0.092150 Vib (V=0) 8 0.106102D+01 0.025726 0.059235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.271134D+06 5.433184 12.510369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020626 0.000011639 0.000011491 2 6 0.000034863 0.000025401 0.000009448 3 6 -0.000009661 -0.000059136 -0.000017761 4 6 -0.000009661 0.000059124 0.000017765 5 6 0.000034858 -0.000025401 -0.000009451 6 6 -0.000020629 -0.000011638 -0.000011491 7 1 0.000008366 -0.000010106 -0.000002897 8 1 -0.000006801 -0.000005469 -0.000003883 9 1 -0.000006800 0.000005473 0.000003884 10 1 0.000008366 0.000010105 0.000002898 11 6 -0.000011117 -0.000027619 0.000006628 12 1 0.000009964 -0.000003161 -0.000002271 13 6 -0.000011125 0.000027624 -0.000006627 14 1 -0.000004978 -0.000004160 0.000002989 15 1 -0.000004980 0.000004165 -0.000002990 16 1 0.000009961 0.000003160 0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059136 RMS 0.000018161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023422 RMS 0.000008826 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 --- 0.00166 0.01315 0.01371 0.01967 0.02104 Eigenvalues --- 0.02302 0.02316 0.02506 0.02580 0.02710 Eigenvalues --- 0.03047 0.03526 0.03584 0.10673 0.11034 Eigenvalues --- 0.11223 0.11638 0.12273 0.12487 0.12501 Eigenvalues --- 0.13245 0.17646 0.18645 0.18682 0.20204 Eigenvalues --- 0.20311 0.31105 0.31857 0.33347 0.35821 Eigenvalues --- 0.35931 0.35932 0.36152 0.36282 0.36367 Eigenvalues --- 0.36724 0.36769 0.39166 0.54157 0.55548 Eigenvalues --- 0.57588 0.58717 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053231 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55446 -0.00001 0.00000 -0.00003 -0.00003 2.55443 R2 2.74267 0.00000 0.00000 0.00003 0.00003 2.74270 R3 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R4 2.76276 0.00002 0.00000 0.00009 0.00009 2.76286 R5 2.05473 -0.00001 0.00000 -0.00002 -0.00002 2.05471 R6 2.82903 -0.00001 0.00000 -0.00013 -0.00013 2.82890 R7 2.55601 0.00002 0.00000 0.00003 0.00003 2.55605 R8 2.76276 0.00002 0.00000 0.00009 0.00009 2.76286 R9 2.55601 0.00002 0.00000 0.00003 0.00003 2.55605 R10 2.55446 -0.00001 0.00000 -0.00003 -0.00003 2.55443 R11 2.05473 -0.00001 0.00000 -0.00002 -0.00002 2.05471 R12 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R13 2.05017 -0.00001 0.00000 -0.00002 -0.00002 2.05015 R14 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R15 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R16 2.05017 -0.00001 0.00000 -0.00002 -0.00002 2.05015 A1 2.10553 0.00001 0.00000 0.00004 0.00004 2.10557 A2 2.10065 0.00001 0.00000 0.00011 0.00011 2.10076 A3 2.07691 -0.00002 0.00000 -0.00015 -0.00015 2.07676 A4 2.13079 -0.00001 0.00000 -0.00011 -0.00011 2.13068 A5 2.10562 0.00001 0.00000 0.00012 0.00012 2.10574 A6 2.04595 0.00000 0.00000 -0.00002 -0.00002 2.04593 A7 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 A8 2.08583 -0.00002 0.00000 -0.00004 -0.00004 2.08579 A9 2.15651 0.00002 0.00000 0.00003 0.00003 2.15654 A10 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 A11 2.15651 0.00002 0.00000 0.00003 0.00003 2.15654 A12 2.08583 -0.00002 0.00000 -0.00004 -0.00004 2.08579 A13 2.13079 -0.00001 0.00000 -0.00011 -0.00011 2.13068 A14 2.04595 0.00000 0.00000 -0.00002 -0.00002 2.04593 A15 2.10562 0.00001 0.00000 0.00012 0.00012 2.10574 A16 2.10553 0.00001 0.00000 0.00004 0.00004 2.10557 A17 2.07691 -0.00002 0.00000 -0.00015 -0.00015 2.07676 A18 2.10065 0.00001 0.00000 0.00011 0.00011 2.10076 A19 2.14317 0.00000 0.00000 -0.00008 -0.00008 2.14309 A20 2.10674 0.00001 0.00000 0.00006 0.00006 2.10680 A21 2.03316 0.00000 0.00000 0.00002 0.00002 2.03318 A22 2.10674 0.00001 0.00000 0.00006 0.00006 2.10680 A23 2.14317 0.00000 0.00000 -0.00008 -0.00008 2.14309 A24 2.03316 0.00000 0.00000 0.00002 0.00002 2.03318 D1 -0.01651 0.00000 0.00000 0.00001 0.00001 -0.01651 D2 -3.11325 0.00000 0.00000 0.00022 0.00022 -3.11303 D3 3.11003 0.00000 0.00000 -0.00016 -0.00016 3.10987 D4 0.01329 0.00000 0.00000 0.00006 0.00006 0.01335 D5 -0.04495 0.00000 0.00000 -0.00031 -0.00031 -0.04526 D6 3.11148 0.00000 0.00000 -0.00015 -0.00015 3.11134 D7 3.11148 0.00000 0.00000 -0.00015 -0.00015 3.11134 D8 -0.01526 0.00000 0.00000 0.00001 0.00001 -0.01525 D9 0.12968 0.00000 0.00000 0.00057 0.00057 0.13025 D10 -2.97612 0.00000 0.00000 0.00056 0.00056 -2.97556 D11 -3.05531 0.00000 0.00000 0.00036 0.00036 -3.05495 D12 0.12208 0.00000 0.00000 0.00035 0.00035 0.12243 D13 -0.18005 -0.00001 0.00000 -0.00083 -0.00083 -0.18089 D14 2.92416 0.00000 0.00000 -0.00083 -0.00083 2.92333 D15 2.92416 0.00000 0.00000 -0.00083 -0.00083 2.92333 D16 -0.25482 0.00000 0.00000 -0.00083 -0.00083 -0.25565 D17 -0.06342 0.00000 0.00000 -0.00023 -0.00023 -0.06365 D18 3.06139 0.00000 0.00000 -0.00017 -0.00017 3.06123 D19 3.11649 -0.00001 0.00000 -0.00023 -0.00023 3.11625 D20 -0.04189 0.00000 0.00000 -0.00017 -0.00017 -0.04206 D21 0.12968 0.00000 0.00000 0.00057 0.00057 0.13025 D22 -3.05531 0.00000 0.00000 0.00036 0.00036 -3.05495 D23 -2.97612 0.00000 0.00000 0.00056 0.00056 -2.97556 D24 0.12208 0.00000 0.00000 0.00035 0.00035 0.12243 D25 -0.04189 0.00000 0.00000 -0.00017 -0.00017 -0.04206 D26 3.11649 -0.00001 0.00000 -0.00023 -0.00023 3.11625 D27 3.06139 0.00000 0.00000 -0.00017 -0.00017 3.06123 D28 -0.06342 0.00000 0.00000 -0.00023 -0.00023 -0.06365 D29 -0.01651 0.00000 0.00000 0.00001 0.00001 -0.01651 D30 3.11003 0.00000 0.00000 -0.00016 -0.00016 3.10987 D31 -3.11325 0.00000 0.00000 0.00022 0.00022 -3.11303 D32 0.01329 0.00000 0.00000 0.00006 0.00006 0.01335 Item Value Threshold Converged? 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.00000547,0.00000388,0.00000680,-0.00000547,-0.00000388,-0.00000837,-0 .00001010,-0.00000290,0.00001112,0.00002762,-0.00000663,-0.00000996,0. 00000316,0.00000227,0.00001112,-0.00002762,0.00000663,0.00000498,0.000 00416,-0.00000299,0.00000498,-0.00000416,0.00000299,-0.00000996,-0.000 00316,-0.00000227|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 12 minutes 54.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:35:28 2018.