Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7300. 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=H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.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 -0.27864 1.31579 0. C -1.43685 2.00291 0.0041 C -2.7478 1.33049 -0.01019 C -2.7478 -0.15699 -0.00815 C -1.43684 -0.82942 -0.02246 C -0.27863 -0.1423 -0.01777 H -3.88977 3.13659 -0.02833 H 0.68863 1.81534 0.00928 H -1.45241 3.09275 0.01662 C -3.87772 2.05719 -0.02648 C -3.87774 -0.88368 0.00849 H -1.45242 -1.91925 -0.03589 H 0.68864 -0.64185 -0.02695 H -4.86754 -0.45182 0.02238 H -3.88984 -1.96307 0.01 H -4.86752 1.62534 -0.03936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,10) 1.3435 estimate D2E/DX2 ! ! R8 R(4,5) 1.4734 estimate D2E/DX2 ! ! R9 R(4,11) 1.3435 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,13) 1.0887 estimate D2E/DX2 ! ! R13 R(7,10) 1.0795 estimate D2E/DX2 ! ! R14 R(10,16) 1.08 estimate D2E/DX2 ! ! R15 R(11,14) 1.08 estimate D2E/DX2 ! ! R16 R(11,15) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6791 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0032 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3176 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1625 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.497 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3404 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1522 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1025 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7452 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1524 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7446 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1029 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1623 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3401 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.4975 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6787 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3177 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0036 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.3854 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.6861 estimate D2E/DX2 ! ! A21 A(7,10,16) 112.9285 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.6862 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.3866 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.9272 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0579 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9567 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9185 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0198 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.3932 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6054 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6293 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.3721 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.929 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.9639 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.1673 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9398 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -1.3309 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.542 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.5589 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -1.5682 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.1002 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.8811 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -179.9869 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -0.0055 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.96 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.1142 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.9164 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 1.0093 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -0.0493 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 179.9911 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 179.82 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -0.1396 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.09 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.9114 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.988 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0105 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 -0.278638 1.315789 0.000000 2 6 0 -1.436846 2.002914 0.004100 3 6 0 -2.747802 1.330491 -0.010190 4 6 0 -2.747803 -0.156987 -0.008146 5 6 0 -1.436845 -0.829418 -0.022461 6 6 0 -0.278634 -0.142303 -0.017766 7 1 0 -3.889774 3.136592 -0.028328 8 1 0 0.688630 1.815340 0.009275 9 1 0 -1.452406 3.092753 0.016619 10 6 0 -3.877718 2.057190 -0.026475 11 6 0 -3.877742 -0.883683 0.008494 12 1 0 -1.452419 -1.919248 -0.035885 13 1 0 0.688635 -0.641851 -0.026947 14 1 0 -4.867538 -0.451818 0.022376 15 1 0 -3.889839 -1.963066 0.010004 16 1 0 -4.867519 1.625343 -0.039359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.469229 1.473419 0.000000 4 C 2.875050 2.526644 1.487479 0.000000 5 C 2.438003 2.832457 2.526651 1.473424 0.000000 6 C 1.458200 2.438009 2.875060 2.469231 1.346700 7 H 4.044308 2.702431 2.136921 3.485996 4.663275 8 H 1.088689 2.133743 3.470522 3.962253 3.393140 9 H 2.129697 1.090022 2.187313 3.498496 3.922397 10 C 3.674745 2.441667 1.343528 2.485885 3.780262 11 C 4.217973 3.780269 2.485896 1.343550 2.441696 12 H 3.441586 3.922397 3.498497 2.187316 1.090024 13 H 2.183735 3.393142 3.962261 3.470526 2.133745 14 H 4.917615 4.218494 2.769651 2.140358 3.451702 15 H 4.877680 4.663283 3.485997 2.136936 2.702479 16 H 4.599478 3.451661 2.140324 2.769634 4.218490 6 7 8 9 10 6 C 0.000000 7 H 4.877663 0.000000 8 H 2.183735 4.765386 0.000000 9 H 3.441585 2.438177 2.493165 0.000000 10 C 4.217968 1.079471 4.572888 2.637496 0.000000 11 C 3.674767 4.020462 5.304383 4.657721 2.941081 12 H 2.129703 5.612689 4.305029 5.012276 4.657706 13 H 1.088688 5.936199 2.457458 4.305023 5.304376 14 H 4.599505 3.719581 6.000932 4.922108 2.697638 15 H 4.044348 5.099802 5.936222 5.612702 4.020440 16 H 4.917612 1.799995 5.559609 3.717448 1.079983 11 12 13 14 15 11 C 0.000000 12 H 2.637528 0.000000 13 H 4.572913 2.493178 0.000000 14 H 1.079998 3.717497 5.559641 0.000000 15 H 1.079452 2.438246 4.765438 1.799977 0.000000 16 H 2.697621 4.922098 6.000931 2.078078 3.719539 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 1.848762 0.729039 0.009052 2 6 0 0.690554 1.416164 0.013152 3 6 0 -0.620402 0.743741 -0.001138 4 6 0 -0.620403 -0.743737 0.000906 5 6 0 0.690555 -1.416168 -0.013409 6 6 0 1.848766 -0.729053 -0.008714 7 1 0 -1.762374 2.549842 -0.019276 8 1 0 2.816030 1.228590 0.018327 9 1 0 0.674994 2.506003 0.025671 10 6 0 -1.750318 1.470440 -0.017423 11 6 0 -1.750342 -1.470433 0.017546 12 1 0 0.674981 -2.505998 -0.026833 13 1 0 2.816035 -1.228601 -0.017895 14 1 0 -2.740138 -1.038568 0.031428 15 1 0 -1.762439 -2.549816 0.019056 16 1 0 -2.740119 1.038593 -0.030307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178465 2.3558898 1.3602428 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 324.2126187649 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= 4.77D-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) = -309.604264723 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0098 ********************************************************************** 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 -- -10.20147 -10.20119 -10.19065 -10.19043 -10.18974 Alpha occ. eigenvalues -- -10.18963 -10.18079 -10.18079 -0.85234 -0.77817 Alpha occ. eigenvalues -- -0.76594 -0.69593 -0.64414 -0.58758 -0.56018 Alpha occ. eigenvalues -- -0.50094 -0.47779 -0.46658 -0.42113 -0.41978 Alpha occ. eigenvalues -- -0.39890 -0.38368 -0.37086 -0.34698 -0.32729 Alpha occ. eigenvalues -- -0.28579 -0.27817 -0.18982 Alpha virt. eigenvalues -- -0.06617 0.02893 0.04863 0.10023 0.11457 Alpha virt. eigenvalues -- 0.12431 0.15773 0.17345 0.17394 0.17928 Alpha virt. eigenvalues -- 0.19801 0.21673 0.24257 0.29569 0.32933 Alpha virt. eigenvalues -- 0.33380 0.35360 0.43718 0.48045 0.48789 Alpha virt. eigenvalues -- 0.50256 0.51010 0.52698 0.55863 0.56941 Alpha virt. eigenvalues -- 0.57312 0.58089 0.60398 0.63070 0.63674 Alpha virt. eigenvalues -- 0.63947 0.65961 0.67384 0.68638 0.68845 Alpha virt. eigenvalues -- 0.71456 0.81527 0.82351 0.82710 0.83757 Alpha virt. eigenvalues -- 0.84819 0.87229 0.90280 0.93343 0.94714 Alpha virt. eigenvalues -- 0.95300 0.97415 1.00604 1.04677 1.05164 Alpha virt. eigenvalues -- 1.08219 1.13146 1.16968 1.19244 1.25321 Alpha virt. eigenvalues -- 1.26420 1.32810 1.33305 1.40126 1.44870 Alpha virt. eigenvalues -- 1.44902 1.48085 1.48346 1.50317 1.55592 Alpha virt. eigenvalues -- 1.65393 1.70739 1.71424 1.73584 1.85556 Alpha virt. eigenvalues -- 1.88630 1.88798 1.91743 1.97000 1.98203 Alpha virt. eigenvalues -- 1.98499 2.04906 2.07181 2.12451 2.17966 Alpha virt. eigenvalues -- 2.20240 2.20424 2.26825 2.30853 2.32597 Alpha virt. eigenvalues -- 2.34860 2.35507 2.39353 2.53627 2.54426 Alpha virt. eigenvalues -- 2.61106 2.61554 2.67541 2.72228 2.78510 Alpha virt. eigenvalues -- 2.83546 2.84757 2.97727 3.18869 3.36974 Alpha virt. eigenvalues -- 4.06327 4.10127 4.13449 4.16616 4.17436 Alpha virt. eigenvalues -- 4.36208 4.40556 4.71926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916529 0.577284 -0.011282 -0.034406 -0.021789 0.429508 2 C 0.577284 5.043875 0.397453 -0.010842 -0.062498 -0.021789 3 C -0.011282 0.397453 4.619052 0.402051 -0.010840 -0.034405 4 C -0.034406 -0.010842 0.402051 4.619086 0.397449 -0.011283 5 C -0.021789 -0.062498 -0.010840 0.397449 5.043871 0.577287 6 C 0.429508 -0.021789 -0.034405 -0.011283 0.577287 4.916523 7 H 0.000194 -0.008208 -0.017993 0.004222 -0.000178 0.000021 8 H 0.356042 -0.036465 0.003339 0.000737 0.004568 -0.042782 9 H -0.044859 0.355352 -0.041152 0.004522 0.000283 0.004648 10 C 0.009243 -0.089981 0.577397 -0.063220 0.013121 -0.000799 11 C -0.000799 0.013120 -0.063213 0.577395 -0.089978 0.009242 12 H 0.004648 0.000283 0.004521 -0.041151 0.355352 -0.044858 13 H -0.042781 0.004567 0.000737 0.003339 -0.036465 0.356043 14 H 0.000022 -0.000119 -0.012621 -0.008829 0.005281 -0.000277 15 H 0.000021 -0.000178 0.004222 -0.017992 -0.008206 0.000194 16 H -0.000277 0.005282 -0.008827 -0.012622 -0.000119 0.000022 7 8 9 10 11 12 1 C 0.000194 0.356042 -0.044859 0.009243 -0.000799 0.004648 2 C -0.008208 -0.036465 0.355352 -0.089981 0.013120 0.000283 3 C -0.017993 0.003339 -0.041152 0.577397 -0.063213 0.004521 4 C 0.004222 0.000737 0.004522 -0.063220 0.577395 -0.041151 5 C -0.000178 0.004568 0.000283 0.013121 -0.089978 0.355352 6 C 0.000021 -0.042782 0.004648 -0.000799 0.009242 -0.044858 7 H 0.558458 -0.000016 0.007032 0.354298 0.000201 0.000002 8 H -0.000016 0.594227 -0.005952 -0.000215 0.000008 -0.000187 9 H 0.007032 -0.005952 0.601051 -0.009943 -0.000126 0.000017 10 C 0.354298 -0.000215 -0.009943 5.344383 -0.041784 -0.000126 11 C 0.000201 0.000008 -0.000126 -0.041784 5.344364 -0.009942 12 H 0.000002 -0.000187 0.000017 -0.000126 -0.009942 0.601047 13 H 0.000000 -0.004710 -0.000187 0.000008 -0.000215 -0.005952 14 H -0.000127 0.000000 -0.000010 0.007011 0.341513 0.000017 15 H 0.000002 0.000000 0.000002 0.000201 0.354301 0.007031 16 H -0.045100 0.000003 0.000017 0.341510 0.007012 -0.000010 13 14 15 16 1 C -0.042781 0.000022 0.000021 -0.000277 2 C 0.004567 -0.000119 -0.000178 0.005282 3 C 0.000737 -0.012621 0.004222 -0.008827 4 C 0.003339 -0.008829 -0.017992 -0.012622 5 C -0.036465 0.005281 -0.008206 -0.000119 6 C 0.356043 -0.000277 0.000194 0.000022 7 H 0.000000 -0.000127 0.000002 -0.045100 8 H -0.004710 0.000000 0.000000 0.000003 9 H -0.000187 -0.000010 0.000002 0.000017 10 C 0.000008 0.007011 0.000201 0.341510 11 C -0.000215 0.341513 0.354301 0.007012 12 H -0.005952 0.000017 0.007031 -0.000010 13 H 0.594224 0.000003 -0.000016 0.000000 14 H 0.000003 0.560483 -0.045102 0.006676 15 H -0.000016 -0.045102 0.558453 -0.000127 16 H 0.000000 0.006676 -0.000127 0.560484 Mulliken charges: 1 1 C -0.137297 2 C -0.167138 3 C 0.191560 4 C 0.191545 5 C -0.167139 6 C -0.137293 7 H 0.147192 8 H 0.131403 9 H 0.129306 10 C -0.441104 11 C -0.441098 12 H 0.129308 13 H 0.131405 14 H 0.146079 15 H 0.147195 16 H 0.146078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005894 2 C -0.037832 3 C 0.191560 4 C 0.191545 5 C -0.037832 6 C -0.005889 10 C -0.147834 11 C -0.147825 Electronic spatial extent (au): = 886.2819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1051 Y= 0.0000 Z= -0.0001 Tot= 0.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8385 YY= -42.5552 ZZ= -51.4632 XY= 0.0000 XZ= -0.0015 YZ= 0.0467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4471 YY= 2.7305 ZZ= -6.1776 XY= 0.0000 XZ= -0.0015 YZ= 0.0467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5736 YYY= 0.0001 ZZZ= -0.0004 XYY= -0.5305 XXY= -0.0003 XXZ= 0.0067 XZZ= 0.3262 YZZ= -0.0001 YYZ= -0.0061 XYZ= 0.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.6797 YYYY= -459.0513 ZZZZ= -53.3978 XXXY= 0.0002 XXXZ= -0.0128 YYYX= 0.0008 YYYZ= 0.2908 ZZZX= -0.0014 ZZZY= 0.0525 XXYY= -184.5083 XXZZ= -131.4204 YYZZ= -102.2448 XXYZ= -0.0188 YYXZ= -0.0022 ZZXY= 0.0000 N-N= 3.242126187649D+02 E-N=-1.364715600998D+03 KE= 3.066023414484D+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 0.003960216 -0.005750774 0.000057555 2 6 -0.008732954 0.002880473 -0.000031312 3 6 0.010699759 0.003622263 0.000161661 4 6 0.010680798 -0.003635478 -0.000132707 5 6 -0.008739090 -0.002881909 -0.000020871 6 6 0.003958108 0.005752502 -0.000063662 7 1 0.005807229 0.005318309 0.000195822 8 1 -0.002637915 0.002147187 -0.000013295 9 1 0.001222761 -0.001828533 -0.000126797 10 6 -0.008257049 0.006488246 -0.000085900 11 6 -0.008246811 -0.006459755 0.000099443 12 1 0.001223413 0.001829282 0.000160675 13 1 -0.002637378 -0.002147692 0.000013588 14 1 -0.002050395 0.004446580 0.000203366 15 1 0.005809817 -0.005331990 -0.000186108 16 1 -0.002060509 -0.004448711 -0.000231459 ------------------------------------------------------------------- Cartesian Forces: Max 0.010699759 RMS 0.004441687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010492734 RMS 0.003365979 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 --- 0.01034 0.01453 0.01590 0.01770 0.01850 Eigenvalues --- 0.01997 0.02076 0.02182 0.02434 0.02835 Eigenvalues --- 0.02835 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22428 0.24443 0.25000 Eigenvalues --- 0.25000 0.32859 0.34042 0.34810 0.34810 Eigenvalues --- 0.34965 0.34965 0.35060 0.35995 0.35996 Eigenvalues --- 0.36058 0.36061 0.36622 0.53136 0.54847 Eigenvalues --- 0.56417 0.56422 RFO step: Lambda=-3.06493295D-03 EMin= 1.03422098D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04232235 RMS(Int)= 0.00077208 Iteration 2 RMS(Cart)= 0.00096509 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54490 0.00192 0.00000 0.00338 0.00338 2.54828 R2 2.75560 -0.00206 0.00000 -0.00565 -0.00564 2.74995 R3 2.05732 -0.00136 0.00000 -0.00385 -0.00385 2.05347 R4 2.78436 -0.00573 0.00000 -0.01601 -0.01601 2.76835 R5 2.05984 -0.00185 0.00000 -0.00526 -0.00526 2.05458 R6 2.81093 0.01049 0.00000 0.03099 0.03099 2.84192 R7 2.53890 0.00777 0.00000 0.01370 0.01370 2.55260 R8 2.78437 -0.00574 0.00000 -0.01602 -0.01602 2.76834 R9 2.53894 0.00775 0.00000 0.01366 0.01366 2.55260 R10 2.54489 0.00192 0.00000 0.00338 0.00338 2.54828 R11 2.05985 -0.00185 0.00000 -0.00526 -0.00526 2.05458 R12 2.05732 -0.00136 0.00000 -0.00385 -0.00385 2.05347 R13 2.03990 0.00525 0.00000 0.01444 0.01444 2.05435 R14 2.04087 0.00367 0.00000 0.01011 0.01011 2.05098 R15 2.04090 0.00366 0.00000 0.01008 0.01008 2.05098 R16 2.03987 0.00527 0.00000 0.01448 0.01448 2.05435 A1 2.10625 0.00030 0.00000 0.00084 0.00085 2.10710 A2 2.12936 -0.00336 0.00000 -0.02009 -0.02009 2.10926 A3 2.04758 0.00306 0.00000 0.01925 0.01925 2.06682 A4 2.13214 0.00051 0.00000 0.00216 0.00216 2.13430 A5 2.12052 -0.00149 0.00000 -0.00864 -0.00864 2.11189 A6 2.03052 0.00097 0.00000 0.00647 0.00647 2.03699 A7 2.04469 -0.00082 0.00000 -0.00300 -0.00301 2.04169 A8 2.09618 -0.00702 0.00000 -0.02785 -0.02784 2.06834 A9 2.14231 0.00783 0.00000 0.03084 0.03084 2.17315 A10 2.04469 -0.00082 0.00000 -0.00299 -0.00300 2.04169 A11 2.14230 0.00784 0.00000 0.03085 0.03085 2.17315 A12 2.09619 -0.00702 0.00000 -0.02786 -0.02786 2.06833 A13 2.13213 0.00051 0.00000 0.00216 0.00216 2.13429 A14 2.03052 0.00098 0.00000 0.00648 0.00647 2.03699 A15 2.12053 -0.00149 0.00000 -0.00864 -0.00864 2.11189 A16 2.10624 0.00030 0.00000 0.00085 0.00085 2.10710 A17 2.04758 0.00306 0.00000 0.01925 0.01924 2.06682 A18 2.12936 -0.00336 0.00000 -0.02010 -0.02010 2.10926 A19 2.15348 -0.00577 0.00000 -0.03537 -0.03538 2.11811 A20 2.15873 -0.00043 0.00000 -0.00266 -0.00267 2.15606 A21 1.97097 0.00620 0.00000 0.03804 0.03804 2.00901 A22 2.15873 -0.00044 0.00000 -0.00267 -0.00267 2.15606 A23 2.15350 -0.00577 0.00000 -0.03539 -0.03539 2.11811 A24 1.97095 0.00621 0.00000 0.03806 0.03806 2.00901 D1 -0.00101 0.00000 0.00000 0.00022 0.00022 -0.00079 D2 -3.14084 0.00006 0.00000 0.00302 0.00298 -3.13785 D3 3.14017 -0.00004 0.00000 -0.00123 -0.00121 3.13897 D4 0.00034 0.00003 0.00000 0.00156 0.00155 0.00190 D5 -0.00686 -0.00003 0.00000 -0.00029 -0.00028 -0.00715 D6 3.13471 0.00001 0.00000 0.00151 0.00153 3.13623 D7 3.13512 0.00000 0.00000 0.00111 0.00112 3.13624 D8 -0.00649 0.00004 0.00000 0.00291 0.00293 -0.00356 D9 0.01621 -0.00002 0.00000 -0.00056 -0.00056 0.01565 D10 -3.12351 0.00002 0.00000 0.00207 0.00201 -3.12150 D11 -3.12706 -0.00008 0.00000 -0.00324 -0.00322 -3.13028 D12 0.01640 -0.00004 0.00000 -0.00060 -0.00065 0.01575 D13 -0.02323 0.00001 0.00000 0.00077 0.00077 -0.02246 D14 3.11615 -0.00005 0.00000 -0.00174 -0.00177 3.11438 D15 3.11644 -0.00005 0.00000 -0.00201 -0.00205 3.11440 D16 -0.02737 -0.00010 0.00000 -0.00452 -0.00458 -0.03195 D17 -0.00175 -0.00013 0.00000 -0.00482 -0.00482 -0.00657 D18 3.13952 -0.00021 0.00000 -0.00709 -0.00709 3.13243 D19 -3.14136 -0.00008 0.00000 -0.00199 -0.00199 3.13983 D20 -0.00010 -0.00015 0.00000 -0.00426 -0.00426 -0.00436 D21 0.01676 -0.00002 0.00000 -0.00080 -0.00079 0.01596 D22 -3.12613 -0.00009 0.00000 -0.00395 -0.00394 -3.13008 D23 -3.12268 0.00001 0.00000 0.00156 0.00151 -3.12117 D24 0.01762 -0.00006 0.00000 -0.00159 -0.00164 0.01598 D25 -0.00086 -0.00013 0.00000 -0.00356 -0.00356 -0.00442 D26 3.14144 -0.00007 0.00000 -0.00171 -0.00171 3.13972 D27 3.13845 -0.00018 0.00000 -0.00610 -0.00610 3.13235 D28 -0.00244 -0.00012 0.00000 -0.00426 -0.00426 -0.00669 D29 -0.00157 0.00000 0.00000 0.00046 0.00046 -0.00111 D30 3.14005 -0.00004 0.00000 -0.00142 -0.00139 3.13866 D31 3.14138 0.00007 0.00000 0.00377 0.00373 -3.13807 D32 -0.00018 0.00003 0.00000 0.00188 0.00188 0.00169 Item Value Threshold Converged? Maximum Force 0.010493 0.000450 NO RMS Force 0.003366 0.000300 NO Maximum Displacement 0.147934 0.001800 NO RMS Displacement 0.042642 0.001200 NO Predicted change in Energy=-1.553264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293817 1.314289 0.000291 2 6 0 -1.452976 2.003315 0.004931 3 6 0 -2.758404 1.338695 -0.009357 4 6 0 -2.758407 -0.165182 -0.008748 5 6 0 -1.452990 -0.829816 -0.023242 6 6 0 -0.293824 -0.140804 -0.018434 7 1 0 -3.811535 3.189487 -0.025204 8 1 0 0.661872 1.831395 0.008713 9 1 0 -1.458169 3.090491 0.015417 10 6 0 -3.871311 2.104019 -0.027351 11 6 0 -3.871314 -0.930499 0.009442 12 1 0 -1.458200 -1.916990 -0.033929 13 1 0 0.661860 -0.657920 -0.026727 14 1 0 -4.877738 -0.524716 0.029447 15 1 0 -3.811555 -2.015967 0.007186 16 1 0 -4.877744 1.698249 -0.047122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348491 0.000000 3 C 2.464727 1.464946 0.000000 4 C 2.874565 2.531150 1.503878 0.000000 5 C 2.437504 2.833272 2.531154 1.464945 0.000000 6 C 1.455213 2.437504 2.874570 2.464723 1.348491 7 H 3.986396 2.640211 2.129499 3.516128 4.660208 8 H 1.086651 2.121827 3.455628 3.960421 3.399369 9 H 2.123873 1.087238 2.181745 3.505797 3.920501 10 C 3.663728 2.420646 1.350780 2.527484 3.802063 11 C 4.223463 3.802058 2.527481 1.350778 2.420640 12 H 3.434840 3.920501 3.505798 2.181743 1.087239 13 H 2.191725 3.399368 3.960427 3.455625 2.121828 14 H 4.939142 4.256823 2.822301 2.149950 3.438715 15 H 4.844083 4.660208 3.516129 2.129502 2.640210 16 H 4.600224 3.438723 2.149955 2.822311 4.256833 6 7 8 9 10 6 C 0.000000 7 H 4.844086 0.000000 8 H 2.191725 4.675140 0.000000 9 H 3.434838 2.355797 2.465753 0.000000 10 C 4.223473 1.087115 4.541516 2.607338 0.000000 11 C 3.663718 4.120565 5.308280 4.689527 3.034741 12 H 2.123876 5.622666 4.306613 5.007724 4.689527 13 H 1.086651 5.900323 2.489567 4.306609 5.308291 14 H 4.600212 3.864593 6.019881 4.976281 2.815381 15 H 3.986393 5.205555 5.900318 5.622669 4.120565 16 H 4.939156 1.833323 5.541497 3.692660 1.085333 11 12 13 14 15 11 C 0.000000 12 H 2.607330 0.000000 13 H 4.541506 2.465758 0.000000 14 H 1.085333 3.692653 5.541484 0.000000 15 H 1.087115 2.355795 4.675136 1.833322 0.000000 16 H 2.815389 4.976285 6.019897 2.224284 3.864597 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 1.839916 0.727556 0.009345 2 6 0 0.680750 1.416570 0.013985 3 6 0 -0.624671 0.751936 -0.000303 4 6 0 -0.624659 -0.751941 0.000306 5 6 0 0.680765 -1.416562 -0.014188 6 6 0 1.839924 -0.727537 -0.009380 7 1 0 -1.677821 2.602717 -0.016150 8 1 0 2.795599 1.244672 0.017768 9 1 0 0.675546 2.503745 0.024471 10 6 0 -1.737586 1.517249 -0.018297 11 6 0 -1.737558 -1.517269 0.018496 12 1 0 0.675567 -2.503735 -0.024875 13 1 0 2.795614 -1.244643 -0.017673 14 1 0 -2.743986 -1.111497 0.038501 15 1 0 -1.677788 -2.602737 0.016240 16 1 0 -2.744015 1.111468 -0.038068 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1272248 2.3871896 1.3539228 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 323.5794426116 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= 4.83D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000019 -0.000005 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) = -309.605730774 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.002391460 -0.003445825 -0.000072210 2 6 -0.002646744 -0.000553520 0.000074239 3 6 0.002396227 -0.001264045 -0.000029474 4 6 0.002395717 0.001264136 0.000023183 5 6 -0.002645446 0.000554324 -0.000068215 6 6 0.002391611 0.003445347 0.000074793 7 1 0.001863762 -0.000738533 0.000072622 8 1 -0.000350813 0.000793268 -0.000028843 9 1 0.000589325 -0.000053044 0.000001868 10 6 -0.004687663 0.000474967 -0.000092985 11 6 -0.004690568 -0.000475148 0.000089580 12 1 0.000589699 0.000053079 0.000004560 13 1 -0.000350704 -0.000793314 0.000021375 14 1 0.000444871 0.001510601 0.000005631 15 1 0.001864282 0.000738643 -0.000069619 16 1 0.000444985 -0.001510936 -0.000006503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690568 RMS 0.001608321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004194382 RMS 0.001178535 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-03 DEPred=-1.55D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4940D-01 Trust test= 9.44D-01 RLast= 1.16D-01 DXMaxT set to 3.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01034 0.01457 0.01585 0.01768 0.01843 Eigenvalues --- 0.01990 0.02060 0.02180 0.02425 0.02834 Eigenvalues --- 0.02836 0.02836 0.02836 0.12243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.22000 0.22393 0.24433 0.25000 Eigenvalues --- 0.28781 0.33844 0.34044 0.34810 0.34816 Eigenvalues --- 0.34965 0.34968 0.35660 0.35784 0.35995 Eigenvalues --- 0.36059 0.36113 0.41853 0.53148 0.54132 Eigenvalues --- 0.56419 0.56471 RFO step: Lambda=-3.78725952D-04 EMin= 1.03416612D-02 Quartic linear search produced a step of -0.02546. Iteration 1 RMS(Cart)= 0.01052360 RMS(Int)= 0.00004285 Iteration 2 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54828 0.00204 -0.00009 0.00416 0.00408 2.55236 R2 2.74995 -0.00210 0.00014 -0.00602 -0.00587 2.74408 R3 2.05347 0.00007 0.00010 -0.00038 -0.00028 2.05319 R4 2.76835 -0.00054 0.00041 -0.00400 -0.00359 2.76475 R5 2.05458 -0.00006 0.00013 -0.00093 -0.00080 2.05378 R6 2.84192 -0.00419 -0.00079 -0.00789 -0.00868 2.83324 R7 2.55260 0.00095 -0.00035 0.00367 0.00333 2.55593 R8 2.76834 -0.00054 0.00041 -0.00400 -0.00359 2.76475 R9 2.55260 0.00096 -0.00035 0.00367 0.00332 2.55592 R10 2.54828 0.00203 -0.00009 0.00416 0.00408 2.55236 R11 2.05458 -0.00006 0.00013 -0.00093 -0.00080 2.05378 R12 2.05347 0.00007 0.00010 -0.00038 -0.00028 2.05319 R13 2.05435 -0.00063 -0.00037 0.00042 0.00005 2.05440 R14 2.05098 0.00015 -0.00026 0.00190 0.00165 2.05263 R15 2.05098 0.00015 -0.00026 0.00190 0.00164 2.05263 R16 2.05435 -0.00063 -0.00037 0.00042 0.00005 2.05440 A1 2.10710 -0.00073 -0.00002 -0.00225 -0.00227 2.10483 A2 2.10926 -0.00052 0.00051 -0.00715 -0.00664 2.10262 A3 2.06682 0.00125 -0.00049 0.00940 0.00891 2.07573 A4 2.13430 0.00043 -0.00005 0.00226 0.00221 2.13651 A5 2.11189 -0.00082 0.00022 -0.00592 -0.00570 2.10619 A6 2.03699 0.00039 -0.00016 0.00365 0.00348 2.04048 A7 2.04169 0.00030 0.00008 -0.00002 0.00006 2.04174 A8 2.06834 0.00309 0.00071 0.00830 0.00901 2.07735 A9 2.17315 -0.00339 -0.00079 -0.00828 -0.00906 2.16409 A10 2.04169 0.00030 0.00008 -0.00002 0.00005 2.04174 A11 2.17315 -0.00339 -0.00079 -0.00827 -0.00906 2.16409 A12 2.06833 0.00309 0.00071 0.00830 0.00901 2.07734 A13 2.13429 0.00043 -0.00005 0.00227 0.00221 2.13650 A14 2.03699 0.00039 -0.00016 0.00365 0.00348 2.04048 A15 2.11189 -0.00082 0.00022 -0.00592 -0.00570 2.10619 A16 2.10710 -0.00073 -0.00002 -0.00225 -0.00227 2.10483 A17 2.06682 0.00125 -0.00049 0.00940 0.00891 2.07573 A18 2.10926 -0.00052 0.00051 -0.00715 -0.00664 2.10262 A19 2.11811 -0.00153 0.00090 -0.01450 -0.01360 2.10450 A20 2.15606 -0.00084 0.00007 -0.00550 -0.00543 2.15063 A21 2.00901 0.00237 -0.00097 0.02000 0.01903 2.02805 A22 2.15606 -0.00084 0.00007 -0.00549 -0.00543 2.15063 A23 2.11811 -0.00153 0.00090 -0.01451 -0.01361 2.10451 A24 2.00901 0.00237 -0.00097 0.02000 0.01904 2.02805 D1 -0.00079 -0.00002 -0.00001 -0.00126 -0.00127 -0.00206 D2 -3.13785 0.00000 -0.00008 0.00017 0.00009 -3.13776 D3 3.13897 -0.00002 0.00003 -0.00129 -0.00127 3.13770 D4 0.00190 0.00000 -0.00004 0.00014 0.00009 0.00199 D5 -0.00715 0.00003 0.00001 0.00131 0.00132 -0.00583 D6 3.13623 0.00003 -0.00004 0.00141 0.00137 3.13760 D7 3.13624 0.00003 -0.00003 0.00136 0.00133 3.13757 D8 -0.00356 0.00003 -0.00007 0.00146 0.00138 -0.00218 D9 0.01565 0.00002 0.00001 0.00088 0.00089 0.01655 D10 -3.12150 0.00002 -0.00005 0.00070 0.00065 -3.12085 D11 -3.13028 0.00000 0.00008 -0.00052 -0.00044 -3.13072 D12 0.01575 0.00000 0.00002 -0.00070 -0.00069 0.01507 D13 -0.02246 -0.00001 -0.00002 -0.00046 -0.00048 -0.02294 D14 3.11438 0.00001 0.00005 -0.00023 -0.00018 3.11419 D15 3.11440 0.00001 0.00005 -0.00022 -0.00017 3.11423 D16 -0.03195 0.00003 0.00012 0.00002 0.00013 -0.03182 D17 -0.00657 -0.00003 0.00012 -0.00153 -0.00141 -0.00797 D18 3.13243 0.00000 0.00018 -0.00104 -0.00086 3.13157 D19 3.13983 -0.00004 0.00005 -0.00175 -0.00170 3.13813 D20 -0.00436 -0.00002 0.00011 -0.00126 -0.00115 -0.00551 D21 0.01596 0.00002 0.00002 0.00057 0.00059 0.01655 D22 -3.13008 0.00000 0.00010 -0.00075 -0.00066 -3.13073 D23 -3.12117 0.00002 -0.00004 0.00039 0.00035 -3.12082 D24 0.01598 0.00000 0.00004 -0.00093 -0.00089 0.01509 D25 -0.00442 -0.00002 0.00009 -0.00112 -0.00102 -0.00545 D26 3.13972 -0.00004 0.00004 -0.00159 -0.00155 3.13818 D27 3.13235 0.00000 0.00016 -0.00090 -0.00075 3.13160 D28 -0.00669 -0.00003 0.00011 -0.00137 -0.00127 -0.00796 D29 -0.00111 -0.00001 -0.00001 -0.00094 -0.00095 -0.00206 D30 3.13866 -0.00001 0.00004 -0.00102 -0.00099 3.13767 D31 -3.13807 0.00000 -0.00010 0.00041 0.00031 -3.13775 D32 0.00169 0.00001 -0.00005 0.00033 0.00028 0.00197 Item Value Threshold Converged? Maximum Force 0.004194 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.049702 0.001800 NO RMS Displacement 0.010534 0.001200 NO Predicted change in Energy=-1.914878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290122 1.312739 0.000004 2 6 0 -1.452700 2.000226 0.005295 3 6 0 -2.756394 1.336399 -0.009343 4 6 0 -2.756401 -0.162888 -0.008729 5 6 0 -1.452715 -0.826728 -0.023456 6 6 0 -0.290130 -0.139252 -0.018244 7 1 0 -3.812967 3.177802 -0.023611 8 1 0 0.660795 1.838276 0.007628 9 1 0 -1.454164 3.086994 0.015370 10 6 0 -3.877647 2.092593 -0.027436 11 6 0 -3.877656 -0.919070 0.009479 12 1 0 -1.454190 -1.913496 -0.033520 13 1 0 0.660782 -0.664798 -0.025903 14 1 0 -4.878882 -0.498415 0.030239 15 1 0 -3.812985 -2.004283 0.005693 16 1 0 -4.878880 1.671948 -0.048154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350649 0.000000 3 C 2.466403 1.463044 0.000000 4 C 2.874036 2.525647 1.499287 0.000000 5 C 2.435055 2.827100 2.525648 1.463044 0.000000 6 C 1.452106 2.435055 2.874037 2.466403 1.350649 7 H 3.986157 2.637874 2.123043 3.503821 4.648338 8 H 1.086503 2.119692 3.453889 3.960069 3.401490 9 H 2.122077 1.086816 2.181971 3.501162 3.913915 10 C 3.671411 2.426926 1.352540 2.518876 3.795095 11 C 4.225099 3.795091 2.518873 1.352537 2.426922 12 H 3.429981 3.913915 3.501162 2.181971 1.086816 13 H 2.194435 3.401490 3.960070 3.453889 2.119692 14 H 4.933347 4.240584 2.805898 2.149192 3.442281 15 H 4.838722 4.648337 3.503821 2.123044 2.637871 16 H 4.603048 3.442286 2.149197 2.805904 4.240590 6 7 8 9 10 6 C 0.000000 7 H 4.838725 0.000000 8 H 2.194435 4.670102 0.000000 9 H 3.429981 2.360872 2.456096 0.000000 10 C 4.225103 1.087142 4.545697 2.619912 0.000000 11 C 3.671407 4.097516 5.310414 4.682083 3.011889 12 H 2.122077 5.611171 4.307046 5.000729 4.682086 13 H 1.086504 5.897458 2.503298 4.307046 5.310418 14 H 4.603042 3.828008 6.012375 4.958233 2.778330 15 H 3.986154 5.182167 5.897454 5.611170 4.097519 16 H 4.933353 1.845093 5.542453 3.706086 1.086204 11 12 13 14 15 11 C 0.000000 12 H 2.619908 0.000000 13 H 4.545693 2.456097 0.000000 14 H 1.086203 3.706081 5.542447 0.000000 15 H 1.087144 2.360867 4.670098 1.845095 0.000000 16 H 2.778336 4.958238 6.012382 2.171778 3.828015 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 1.843677 0.726001 0.009055 2 6 0 0.681094 1.413479 0.014346 3 6 0 -0.622595 0.749642 -0.000292 4 6 0 -0.622590 -0.749645 0.000321 5 6 0 0.681101 -1.413475 -0.014405 6 6 0 1.843681 -0.725991 -0.009193 7 1 0 -1.679181 2.591037 -0.014561 8 1 0 2.794590 1.251544 0.016678 9 1 0 0.679622 2.500247 0.024420 10 6 0 -1.743853 1.505827 -0.018385 11 6 0 -1.743839 -1.505836 0.018530 12 1 0 0.679633 -2.500243 -0.024470 13 1 0 2.794596 -1.251529 -0.016852 14 1 0 -2.745069 -1.085188 0.039289 15 1 0 -1.679161 -2.591047 0.014743 16 1 0 -2.745084 1.085175 -0.039104 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1548490 2.3779046 1.3560612 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 323.7865582991 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= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000002 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) = -309.605936242 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000351788 -0.000881626 -0.000009558 2 6 -0.000794899 -0.000237267 -0.000005570 3 6 0.000290916 -0.000133865 0.000035240 4 6 0.000292641 0.000134900 -0.000034488 5 6 -0.000794213 0.000237914 0.000006202 6 6 0.000351984 0.000881365 0.000010955 7 1 0.000009788 -0.000744203 0.000001023 8 1 0.000029071 0.000203231 -0.000006694 9 1 0.000212919 0.000319117 0.000016509 10 6 -0.001085598 0.000526656 -0.000037820 11 6 -0.001087036 -0.000529597 0.000035859 12 1 0.000212958 -0.000319334 -0.000016651 13 1 0.000028965 -0.000203193 0.000005481 14 1 0.000985021 -0.000237972 0.000003537 15 1 0.000009607 0.000745799 -0.000002029 16 1 0.000986087 0.000238074 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087036 RMS 0.000453061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001110 RMS 0.000253201 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-04 DEPred=-1.91D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 5.8761D-01 1.3626D-01 Trust test= 1.07D+00 RLast= 4.54D-02 DXMaxT set to 3.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01034 0.01456 0.01585 0.01767 0.01842 Eigenvalues --- 0.01986 0.02054 0.02181 0.02422 0.02832 Eigenvalues --- 0.02836 0.02836 0.02836 0.11372 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16154 0.22000 0.22394 0.24434 0.25000 Eigenvalues --- 0.28781 0.33817 0.34039 0.34810 0.34856 Eigenvalues --- 0.34965 0.34976 0.35642 0.35995 0.36012 Eigenvalues --- 0.36059 0.37898 0.40451 0.53132 0.53433 Eigenvalues --- 0.56414 0.56421 RFO step: Lambda=-1.36690681D-05 EMin= 1.03414988D-02 Quartic linear search produced a step of 0.07891. Iteration 1 RMS(Cart)= 0.00189298 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55236 0.00041 0.00032 0.00064 0.00096 2.55332 R2 2.74408 -0.00052 -0.00046 -0.00125 -0.00171 2.74237 R3 2.05319 0.00012 -0.00002 0.00034 0.00032 2.05351 R4 2.76475 -0.00021 -0.00028 -0.00071 -0.00099 2.76376 R5 2.05378 0.00032 -0.00006 0.00095 0.00089 2.05467 R6 2.83324 -0.00019 -0.00068 0.00025 -0.00044 2.83280 R7 2.55593 0.00009 0.00026 0.00019 0.00045 2.55638 R8 2.76475 -0.00021 -0.00028 -0.00071 -0.00099 2.76376 R9 2.55592 0.00009 0.00026 0.00019 0.00046 2.55638 R10 2.55236 0.00041 0.00032 0.00064 0.00096 2.55332 R11 2.05378 0.00032 -0.00006 0.00095 0.00089 2.05467 R12 2.05319 0.00012 -0.00002 0.00034 0.00032 2.05351 R13 2.05440 -0.00074 0.00000 -0.00200 -0.00200 2.05240 R14 2.05263 -0.00100 0.00013 -0.00292 -0.00279 2.04984 R15 2.05263 -0.00100 0.00013 -0.00292 -0.00279 2.04984 R16 2.05440 -0.00074 0.00000 -0.00201 -0.00200 2.05240 A1 2.10483 -0.00004 -0.00018 0.00001 -0.00017 2.10466 A2 2.10262 -0.00015 -0.00052 -0.00101 -0.00153 2.10109 A3 2.07573 0.00019 0.00070 0.00100 0.00170 2.07743 A4 2.13651 0.00002 0.00017 0.00002 0.00020 2.13670 A5 2.10619 -0.00023 -0.00045 -0.00135 -0.00180 2.10439 A6 2.04048 0.00021 0.00027 0.00133 0.00160 2.04208 A7 2.04174 0.00002 0.00000 -0.00004 -0.00004 2.04171 A8 2.07735 0.00014 0.00071 -0.00021 0.00050 2.07785 A9 2.16409 -0.00016 -0.00071 0.00024 -0.00047 2.16362 A10 2.04174 0.00002 0.00000 -0.00004 -0.00004 2.04171 A11 2.16409 -0.00016 -0.00071 0.00024 -0.00047 2.16362 A12 2.07734 0.00014 0.00071 -0.00020 0.00051 2.07785 A13 2.13650 0.00002 0.00017 0.00002 0.00020 2.13670 A14 2.04048 0.00021 0.00027 0.00133 0.00160 2.04208 A15 2.10619 -0.00023 -0.00045 -0.00135 -0.00180 2.10439 A16 2.10483 -0.00004 -0.00018 0.00001 -0.00017 2.10466 A17 2.07573 0.00019 0.00070 0.00100 0.00170 2.07743 A18 2.10262 -0.00015 -0.00052 -0.00101 -0.00153 2.10109 A19 2.10450 0.00004 -0.00107 0.00045 -0.00062 2.10388 A20 2.15063 -0.00019 -0.00043 -0.00100 -0.00143 2.14921 A21 2.02805 0.00015 0.00150 0.00055 0.00205 2.03009 A22 2.15063 -0.00018 -0.00043 -0.00100 -0.00142 2.14921 A23 2.10451 0.00004 -0.00107 0.00045 -0.00063 2.10388 A24 2.02805 0.00015 0.00150 0.00055 0.00205 2.03009 D1 -0.00206 0.00000 -0.00010 -0.00005 -0.00016 -0.00221 D2 -3.13776 0.00000 0.00001 0.00018 0.00018 -3.13758 D3 3.13770 -0.00001 -0.00010 -0.00036 -0.00046 3.13724 D4 0.00199 0.00000 0.00001 -0.00013 -0.00012 0.00187 D5 -0.00583 0.00000 0.00010 -0.00043 -0.00033 -0.00616 D6 3.13760 0.00000 0.00011 -0.00017 -0.00007 3.13754 D7 3.13757 0.00000 0.00011 -0.00013 -0.00003 3.13755 D8 -0.00218 0.00001 0.00011 0.00013 0.00024 -0.00194 D9 0.01655 0.00001 0.00007 0.00097 0.00104 0.01759 D10 -3.12085 0.00002 0.00005 0.00178 0.00183 -3.11902 D11 -3.13072 0.00001 -0.00003 0.00074 0.00070 -3.13002 D12 0.01507 0.00002 -0.00005 0.00155 0.00149 0.01656 D13 -0.02294 -0.00001 -0.00004 -0.00138 -0.00142 -0.02436 D14 3.11419 -0.00002 -0.00001 -0.00219 -0.00220 3.11199 D15 3.11423 -0.00002 -0.00001 -0.00224 -0.00225 3.11198 D16 -0.03182 -0.00003 0.00001 -0.00304 -0.00303 -0.03485 D17 -0.00797 -0.00001 -0.00011 -0.00049 -0.00060 -0.00857 D18 3.13157 -0.00002 -0.00007 -0.00116 -0.00123 3.13034 D19 3.13813 0.00000 -0.00013 0.00038 0.00025 3.13838 D20 -0.00551 -0.00001 -0.00009 -0.00029 -0.00038 -0.00590 D21 0.01655 0.00001 0.00005 0.00098 0.00103 0.01758 D22 -3.13073 0.00001 -0.00005 0.00077 0.00071 -3.13002 D23 -3.12082 0.00002 0.00003 0.00174 0.00177 -3.11905 D24 0.01509 0.00002 -0.00007 0.00152 0.00145 0.01654 D25 -0.00545 -0.00001 -0.00008 -0.00037 -0.00045 -0.00589 D26 3.13818 0.00000 -0.00012 0.00032 0.00020 3.13837 D27 3.13160 -0.00003 -0.00006 -0.00118 -0.00124 3.13036 D28 -0.00796 -0.00001 -0.00010 -0.00050 -0.00060 -0.00856 D29 -0.00206 0.00000 -0.00007 -0.00007 -0.00015 -0.00220 D30 3.13767 0.00000 -0.00008 -0.00033 -0.00041 3.13726 D31 -3.13775 0.00000 0.00002 0.00015 0.00017 -3.13758 D32 0.00197 0.00000 0.00002 -0.00012 -0.00009 0.00188 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.006308 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-7.971636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290151 1.312278 0.000729 2 6 0 -1.453284 1.999820 0.006524 3 6 0 -2.756523 1.336283 -0.009168 4 6 0 -2.756530 -0.162773 -0.008865 5 6 0 -1.453297 -0.826322 -0.024656 6 6 0 -0.290158 -0.138790 -0.018959 7 1 0 -3.813519 3.176228 -0.024918 8 1 0 0.660016 1.839509 0.008762 9 1 0 -1.452978 3.087049 0.017521 10 6 0 -3.878301 2.092086 -0.028836 11 6 0 -3.878314 -0.918566 0.010870 12 1 0 -1.453002 -1.913551 -0.035652 13 1 0 0.660004 -0.666029 -0.027078 14 1 0 -4.877341 -0.496594 0.033577 15 1 0 -3.813542 -2.002709 0.006948 16 1 0 -4.877334 1.670124 -0.051487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351157 0.000000 3 C 2.466509 1.462519 0.000000 4 C 2.873829 2.524974 1.499055 0.000000 5 C 2.434577 2.826314 2.524974 1.462519 0.000000 6 C 1.451202 2.434577 2.873829 2.466509 1.351157 7 H 3.986112 2.637354 2.122001 3.502344 4.646618 8 H 1.086671 2.119373 3.453448 3.960080 3.402038 9 H 2.121853 1.087285 2.182917 3.501612 3.913598 10 C 3.672029 2.427029 1.352779 2.518562 3.794439 11 C 4.225125 3.794439 2.518562 1.352779 2.427030 12 H 3.429216 3.913598 3.501612 2.182917 1.087285 13 H 2.194827 3.402038 3.960079 3.453448 2.119373 14 H 4.931066 4.237569 2.803415 2.147342 3.440376 15 H 4.837712 4.646618 3.502344 2.122001 2.637355 16 H 4.601415 3.440375 2.147342 2.803415 4.237568 6 7 8 9 10 6 C 0.000000 7 H 4.837712 0.000000 8 H 2.194827 4.669098 0.000000 9 H 3.429216 2.362606 2.453809 0.000000 10 C 4.225124 1.086083 4.545496 2.621887 0.000000 11 C 3.672029 4.095463 5.310689 4.682654 3.010914 12 H 2.121853 5.610526 4.307235 5.000883 4.682654 13 H 1.086671 5.897063 2.505794 4.307235 5.310688 14 H 4.601416 3.824234 6.010018 4.956715 2.775472 15 H 3.986113 5.179035 5.897064 5.610527 4.095463 16 H 4.931066 1.844114 5.540268 3.706568 1.084726 11 12 13 14 15 11 C 0.000000 12 H 2.621888 0.000000 13 H 4.545497 2.453809 0.000000 14 H 1.084726 3.706569 5.540269 0.000000 15 H 1.086083 2.362607 4.669099 1.844114 0.000000 16 H 2.775472 4.956715 6.010018 2.168388 3.824234 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 1.843900 0.725534 0.009774 2 6 0 0.680765 1.413071 0.015568 3 6 0 -0.622472 0.749528 -0.000124 4 6 0 -0.622472 -0.749528 0.000179 5 6 0 0.680763 -1.413071 -0.015611 6 6 0 1.843899 -0.725535 -0.009914 7 1 0 -1.679476 2.589469 -0.015874 8 1 0 2.794065 1.252768 0.017807 9 1 0 0.681065 2.500300 0.026566 10 6 0 -1.744253 1.505326 -0.019791 11 6 0 -1.744253 -1.505326 0.019914 12 1 0 0.681063 -2.500300 -0.026608 13 1 0 2.794064 -1.252769 -0.018034 14 1 0 -2.743282 -1.083359 0.042621 15 1 0 -1.679476 -2.589468 0.015992 16 1 0 -2.743284 1.083360 -0.042443 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1567907 2.3776488 1.3563614 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 323.8258306092 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= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000001 0.000002 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) = -309.605944798 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000060877 -0.000112382 -0.000010291 2 6 -0.000120327 0.000011838 0.000021545 3 6 0.000012475 0.000014963 -0.000015126 4 6 0.000012614 -0.000015000 0.000014422 5 6 -0.000120557 -0.000011805 -0.000021297 6 6 0.000060871 0.000112449 0.000010034 7 1 -0.000058089 -0.000037691 0.000015456 8 1 -0.000000989 0.000018745 -0.000002058 9 1 0.000040304 0.000004657 0.000007076 10 6 0.000063130 0.000038221 -0.000033357 11 6 0.000063344 -0.000038450 0.000033453 12 1 0.000040288 -0.000004695 -0.000007148 13 1 -0.000001019 -0.000018748 0.000002436 14 1 0.000002548 -0.000010844 0.000018567 15 1 -0.000058107 0.000037840 -0.000015574 16 1 0.000002635 0.000010904 -0.000018139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120557 RMS 0.000043919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069992 RMS 0.000026551 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= -8.56D-06 DEPred=-7.97D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.8761D-01 3.1333D-02 Trust test= 1.07D+00 RLast= 1.04D-02 DXMaxT set to 3.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00986 0.01456 0.01582 0.01766 0.01842 Eigenvalues --- 0.01984 0.02052 0.02181 0.02421 0.02804 Eigenvalues --- 0.02836 0.02836 0.02838 0.11713 0.15618 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.22000 0.22393 0.24433 0.25000 Eigenvalues --- 0.28694 0.33714 0.34038 0.34810 0.34864 Eigenvalues --- 0.34960 0.34965 0.35281 0.35995 0.36047 Eigenvalues --- 0.36060 0.38215 0.41050 0.53067 0.53130 Eigenvalues --- 0.56336 0.56419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.53711794D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08123 -0.08123 Iteration 1 RMS(Cart)= 0.00171017 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55332 0.00006 0.00008 0.00010 0.00017 2.55349 R2 2.74237 -0.00007 -0.00014 -0.00014 -0.00028 2.74209 R3 2.05351 0.00001 0.00003 0.00001 0.00003 2.05354 R4 2.76376 -0.00002 -0.00008 -0.00005 -0.00013 2.76363 R5 2.05467 0.00000 0.00007 -0.00003 0.00004 2.05471 R6 2.83280 0.00002 -0.00004 0.00008 0.00004 2.83285 R7 2.55638 0.00000 0.00004 0.00000 0.00004 2.55642 R8 2.76376 -0.00002 -0.00008 -0.00005 -0.00013 2.76363 R9 2.55638 0.00000 0.00004 0.00000 0.00004 2.55642 R10 2.55332 0.00006 0.00008 0.00010 0.00017 2.55349 R11 2.05467 0.00000 0.00007 -0.00003 0.00004 2.05471 R12 2.05351 0.00001 0.00003 0.00001 0.00003 2.05354 R13 2.05240 -0.00004 -0.00016 -0.00003 -0.00019 2.05221 R14 2.04984 -0.00001 -0.00023 0.00011 -0.00012 2.04972 R15 2.04984 -0.00001 -0.00023 0.00011 -0.00011 2.04972 R16 2.05240 -0.00004 -0.00016 -0.00003 -0.00019 2.05221 A1 2.10466 0.00000 -0.00001 0.00001 -0.00001 2.10465 A2 2.10109 -0.00002 -0.00012 -0.00008 -0.00021 2.10088 A3 2.07743 0.00002 0.00014 0.00008 0.00022 2.07765 A4 2.13670 0.00000 0.00002 -0.00001 0.00001 2.13671 A5 2.10439 -0.00004 -0.00015 -0.00022 -0.00037 2.10402 A6 2.04208 0.00004 0.00013 0.00022 0.00035 2.04244 A7 2.04171 0.00000 0.00000 -0.00002 -0.00003 2.04168 A8 2.07785 0.00003 0.00004 0.00012 0.00016 2.07801 A9 2.16362 -0.00003 -0.00004 -0.00009 -0.00013 2.16349 A10 2.04171 0.00000 0.00000 -0.00002 -0.00003 2.04168 A11 2.16362 -0.00003 -0.00004 -0.00009 -0.00013 2.16349 A12 2.07785 0.00003 0.00004 0.00012 0.00016 2.07801 A13 2.13670 0.00000 0.00002 -0.00001 0.00001 2.13671 A14 2.04208 0.00004 0.00013 0.00022 0.00035 2.04244 A15 2.10439 -0.00004 -0.00015 -0.00022 -0.00037 2.10402 A16 2.10466 0.00000 -0.00001 0.00001 -0.00001 2.10465 A17 2.07743 0.00002 0.00014 0.00008 0.00022 2.07765 A18 2.10109 -0.00002 -0.00012 -0.00009 -0.00021 2.10088 A19 2.10388 0.00007 -0.00005 0.00043 0.00038 2.10426 A20 2.14921 -0.00003 -0.00012 -0.00013 -0.00024 2.14897 A21 2.03009 -0.00004 0.00017 -0.00031 -0.00014 2.02995 A22 2.14921 -0.00003 -0.00012 -0.00013 -0.00024 2.14897 A23 2.10388 0.00007 -0.00005 0.00043 0.00038 2.10426 A24 2.03009 -0.00004 0.00017 -0.00031 -0.00014 2.02995 D1 -0.00221 0.00000 -0.00001 -0.00022 -0.00023 -0.00244 D2 -3.13758 0.00000 0.00001 0.00034 0.00035 -3.13723 D3 3.13724 -0.00001 -0.00004 -0.00044 -0.00048 3.13676 D4 0.00187 0.00000 -0.00001 0.00012 0.00011 0.00198 D5 -0.00616 0.00000 -0.00003 -0.00055 -0.00058 -0.00674 D6 3.13754 0.00000 -0.00001 -0.00032 -0.00032 3.13722 D7 3.13755 0.00000 0.00000 -0.00033 -0.00033 3.13721 D8 -0.00194 0.00000 0.00002 -0.00010 -0.00008 -0.00202 D9 0.01759 0.00002 0.00008 0.00163 0.00172 0.01930 D10 -3.11902 0.00002 0.00015 0.00177 0.00192 -3.11710 D11 -3.13002 0.00001 0.00006 0.00109 0.00115 -3.12887 D12 0.01656 0.00001 0.00012 0.00123 0.00135 0.01791 D13 -0.02436 -0.00002 -0.00012 -0.00226 -0.00237 -0.02673 D14 3.11199 -0.00003 -0.00018 -0.00243 -0.00261 3.10939 D15 3.11198 -0.00002 -0.00018 -0.00241 -0.00259 3.10939 D16 -0.03485 -0.00003 -0.00025 -0.00258 -0.00282 -0.03767 D17 -0.00857 -0.00002 -0.00005 -0.00064 -0.00069 -0.00926 D18 3.13034 -0.00002 -0.00010 -0.00064 -0.00074 3.12960 D19 3.13838 -0.00001 0.00002 -0.00049 -0.00047 3.13790 D20 -0.00590 -0.00001 -0.00003 -0.00048 -0.00052 -0.00641 D21 0.01758 0.00002 0.00008 0.00164 0.00172 0.01930 D22 -3.13002 0.00001 0.00006 0.00109 0.00114 -3.12888 D23 -3.11905 0.00002 0.00014 0.00180 0.00195 -3.11710 D24 0.01654 0.00001 0.00012 0.00125 0.00137 0.01791 D25 -0.00589 -0.00001 -0.00004 -0.00048 -0.00052 -0.00641 D26 3.13837 -0.00001 0.00002 -0.00048 -0.00047 3.13791 D27 3.13036 -0.00002 -0.00010 -0.00066 -0.00076 3.12960 D28 -0.00856 -0.00002 -0.00005 -0.00066 -0.00071 -0.00926 D29 -0.00220 0.00000 -0.00001 -0.00022 -0.00023 -0.00244 D30 3.13726 -0.00001 -0.00003 -0.00046 -0.00049 3.13677 D31 -3.13758 0.00001 0.00001 0.00035 0.00036 -3.13722 D32 0.00188 0.00000 -0.00001 0.00011 0.00010 0.00198 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006828 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-3.837881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290083 1.312191 0.001599 2 6 0 -1.453299 1.999769 0.007879 3 6 0 -2.756477 1.336295 -0.009274 4 6 0 -2.756484 -0.162784 -0.008777 5 6 0 -1.453313 -0.826271 -0.026023 6 6 0 -0.290090 -0.138703 -0.019829 7 1 0 -3.814140 3.176033 -0.026322 8 1 0 0.659986 1.839625 0.010315 9 1 0 -1.452600 3.087010 0.019852 10 6 0 -3.878342 2.091958 -0.030618 11 6 0 -3.878355 -0.918437 0.012651 12 1 0 -1.452625 -1.913512 -0.037989 13 1 0 0.659973 -0.666145 -0.028613 14 1 0 -4.877125 -0.496116 0.037190 15 1 0 -3.814162 -2.002513 0.008354 16 1 0 -4.877118 1.669645 -0.055084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351249 0.000000 3 C 2.466536 1.462452 0.000000 4 C 2.873812 2.524917 1.499079 0.000000 5 C 2.434520 2.826243 2.524917 1.462452 0.000000 6 C 1.451053 2.434520 2.873812 2.466536 1.351249 7 H 3.986686 2.637866 2.122164 3.502377 4.646713 8 H 1.086689 2.119345 3.453396 3.960085 3.402110 9 H 2.121735 1.087307 2.183106 3.501728 3.913550 10 C 3.672149 2.427101 1.352799 2.518512 3.794318 11 C 4.225106 3.794318 2.518512 1.352799 2.427101 12 H 3.429028 3.913550 3.501728 2.183105 1.087307 13 H 2.194843 3.402110 3.960085 3.453396 2.119345 14 H 4.930740 4.237085 2.803040 2.147170 3.440274 15 H 4.838021 4.646713 3.502377 2.122164 2.637866 16 H 4.601291 3.440274 2.147170 2.803040 4.237084 6 7 8 9 10 6 C 0.000000 7 H 4.838021 0.000000 8 H 2.194843 4.669597 0.000000 9 H 3.429028 2.363669 2.453381 0.000000 10 C 4.225106 1.085984 4.545522 2.622385 0.000000 11 C 3.672149 4.095159 5.310692 4.682729 3.010705 12 H 2.121735 5.610736 4.307144 5.000857 4.682729 13 H 1.086689 5.897460 2.506073 4.307144 5.310692 14 H 4.601291 3.823434 6.009659 4.956457 2.774939 15 H 3.986686 5.178662 5.897460 5.610736 4.095159 16 H 4.930739 1.843896 5.540099 3.707002 1.084665 11 12 13 14 15 11 C 0.000000 12 H 2.622385 0.000000 13 H 4.545522 2.453381 0.000000 14 H 1.084665 3.707002 5.540099 0.000000 15 H 1.085984 2.363669 4.669597 1.843896 0.000000 16 H 2.774939 4.956457 6.009659 2.167726 3.823434 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 1.843958 0.725447 0.010647 2 6 0 0.680739 1.413020 0.016927 3 6 0 -0.622436 0.749539 -0.000227 4 6 0 -0.622436 -0.749539 0.000270 5 6 0 0.680738 -1.413020 -0.016975 6 6 0 1.843957 -0.725448 -0.010782 7 1 0 -1.680108 2.589273 -0.017274 8 1 0 2.794024 1.252885 0.019362 9 1 0 0.681433 2.500261 0.028899 10 6 0 -1.744305 1.505197 -0.021571 11 6 0 -1.744304 -1.505197 0.021698 12 1 0 0.681430 -2.500261 -0.028942 13 1 0 2.794023 -1.252885 -0.019566 14 1 0 -2.743076 -1.082880 0.046237 15 1 0 -1.680107 -2.589273 0.017401 16 1 0 -2.743079 1.082881 -0.046036 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1570848 2.3774874 1.3563951 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 323.8274715278 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= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 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) = -309.605945465 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000000647 0.000005055 -0.000012400 2 6 -0.000004393 0.000012706 0.000012291 3 6 -0.000013736 0.000029774 0.000012485 4 6 -0.000013720 -0.000029744 -0.000012180 5 6 -0.000004426 -0.000012747 -0.000012387 6 6 0.000000661 -0.000005048 0.000012377 7 1 -0.000019860 0.000026228 0.000014123 8 1 -0.000003292 -0.000002263 0.000001531 9 1 0.000000482 -0.000010797 0.000006406 10 6 0.000081094 -0.000030423 -0.000030807 11 6 0.000081112 0.000030472 0.000030906 12 1 0.000000492 0.000010809 -0.000006586 13 1 -0.000003285 0.000002254 -0.000001457 14 1 -0.000040940 0.000001898 0.000025958 15 1 -0.000019866 -0.000026275 -0.000014231 16 1 -0.000040971 -0.000001898 -0.000026030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081112 RMS 0.000024165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039049 RMS 0.000014713 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= -6.67D-07 DEPred=-3.84D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.27D-03 DXMaxT set to 3.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00167 0.01456 0.01577 0.01801 0.01842 Eigenvalues --- 0.01984 0.02053 0.02179 0.02421 0.02592 Eigenvalues --- 0.02836 0.02836 0.02860 0.11694 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.18875 0.22000 0.22436 0.24433 0.25000 Eigenvalues --- 0.29248 0.33914 0.34038 0.34810 0.34868 Eigenvalues --- 0.34965 0.34982 0.35995 0.36035 0.36060 Eigenvalues --- 0.36194 0.40753 0.47412 0.53130 0.56100 Eigenvalues --- 0.56419 0.61837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.74926360D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.32569 -2.24171 -0.08399 Iteration 1 RMS(Cart)= 0.01026749 RMS(Int)= 0.00003016 Iteration 2 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55349 0.00000 0.00048 0.00015 0.00064 2.55413 R2 2.74209 0.00001 -0.00080 -0.00021 -0.00100 2.74109 R3 2.05354 0.00000 0.00011 0.00000 0.00011 2.05365 R4 2.76363 -0.00001 -0.00038 -0.00017 -0.00055 2.76308 R5 2.05471 -0.00001 0.00017 -0.00003 0.00015 2.05486 R6 2.83285 0.00002 0.00007 0.00014 0.00020 2.83305 R7 2.55642 -0.00002 0.00012 -0.00007 0.00006 2.55648 R8 2.76363 -0.00001 -0.00038 -0.00017 -0.00055 2.76308 R9 2.55642 -0.00002 0.00012 -0.00007 0.00006 2.55648 R10 2.55349 0.00000 0.00048 0.00015 0.00064 2.55413 R11 2.05471 -0.00001 0.00017 -0.00003 0.00015 2.05486 R12 2.05354 0.00000 0.00010 0.00000 0.00011 2.05365 R13 2.05221 0.00003 -0.00061 0.00000 -0.00061 2.05161 R14 2.04972 0.00004 -0.00050 0.00014 -0.00036 2.04936 R15 2.04972 0.00004 -0.00050 0.00014 -0.00036 2.04936 R16 2.05221 0.00003 -0.00061 0.00000 -0.00061 2.05160 A1 2.10465 0.00000 -0.00003 0.00001 -0.00002 2.10463 A2 2.10088 0.00000 -0.00062 -0.00021 -0.00082 2.10006 A3 2.07765 0.00000 0.00065 0.00020 0.00084 2.07849 A4 2.13671 0.00000 0.00004 -0.00005 -0.00003 2.13668 A5 2.10402 0.00000 -0.00101 -0.00029 -0.00129 2.10273 A6 2.04244 0.00000 0.00096 0.00033 0.00130 2.04373 A7 2.04168 0.00000 -0.00007 -0.00004 -0.00013 2.04155 A8 2.07801 0.00000 0.00041 0.00019 0.00061 2.07861 A9 2.16349 0.00000 -0.00035 -0.00015 -0.00049 2.16299 A10 2.04168 0.00000 -0.00007 -0.00004 -0.00013 2.04155 A11 2.16349 0.00000 -0.00035 -0.00015 -0.00049 2.16299 A12 2.07801 0.00000 0.00041 0.00019 0.00061 2.07861 A13 2.13671 0.00000 0.00004 -0.00005 -0.00003 2.13668 A14 2.04244 0.00000 0.00096 0.00033 0.00130 2.04373 A15 2.10402 0.00000 -0.00101 -0.00029 -0.00129 2.10273 A16 2.10465 0.00000 -0.00003 0.00001 -0.00002 2.10463 A17 2.07765 0.00000 0.00065 0.00020 0.00084 2.07849 A18 2.10088 0.00000 -0.00062 -0.00021 -0.00082 2.10006 A19 2.10426 0.00002 0.00084 0.00054 0.00138 2.10564 A20 2.14897 0.00001 -0.00068 -0.00013 -0.00081 2.14816 A21 2.02995 -0.00002 -0.00016 -0.00041 -0.00057 2.02938 A22 2.14897 0.00001 -0.00068 -0.00013 -0.00081 2.14816 A23 2.10426 0.00002 0.00084 0.00054 0.00138 2.10564 A24 2.02995 -0.00002 -0.00016 -0.00041 -0.00057 2.02938 D1 -0.00244 0.00000 -0.00055 -0.00064 -0.00119 -0.00363 D2 -3.13723 0.00001 0.00084 0.00122 0.00206 -3.13517 D3 3.13676 0.00000 -0.00115 -0.00129 -0.00244 3.13433 D4 0.00198 0.00000 0.00024 0.00057 0.00081 0.00279 D5 -0.00674 0.00000 -0.00137 -0.00194 -0.00331 -0.01004 D6 3.13722 0.00000 -0.00076 -0.00130 -0.00205 3.13516 D7 3.13721 0.00000 -0.00077 -0.00129 -0.00207 3.13515 D8 -0.00202 0.00000 -0.00016 -0.00065 -0.00082 -0.00284 D9 0.01930 0.00001 0.00408 0.00539 0.00947 0.02877 D10 -3.11710 0.00002 0.00462 0.00716 0.01178 -3.10532 D11 -3.12887 0.00001 0.00273 0.00359 0.00631 -3.12256 D12 0.01791 0.00001 0.00328 0.00535 0.00863 0.02654 D13 -0.02673 -0.00002 -0.00563 -0.00749 -0.01313 -0.03986 D14 3.10939 -0.00003 -0.00625 -0.00934 -0.01559 3.09380 D15 3.10939 -0.00003 -0.00621 -0.00936 -0.01556 3.09383 D16 -0.03767 -0.00003 -0.00682 -0.01121 -0.01803 -0.05570 D17 -0.00926 -0.00002 -0.00166 -0.00272 -0.00438 -0.01364 D18 3.12960 -0.00003 -0.00182 -0.00368 -0.00550 3.12410 D19 3.13790 -0.00001 -0.00107 -0.00082 -0.00189 3.13601 D20 -0.00641 -0.00002 -0.00123 -0.00178 -0.00302 -0.00943 D21 0.01930 0.00001 0.00409 0.00540 0.00949 0.02879 D22 -3.12888 0.00001 0.00272 0.00360 0.00632 -3.12256 D23 -3.11710 0.00002 0.00467 0.00716 0.01183 -3.10527 D24 0.01791 0.00001 0.00330 0.00536 0.00866 0.02657 D25 -0.00641 -0.00002 -0.00125 -0.00179 -0.00304 -0.00945 D26 3.13791 -0.00001 -0.00107 -0.00084 -0.00191 3.13600 D27 3.12960 -0.00003 -0.00188 -0.00368 -0.00556 3.12405 D28 -0.00926 -0.00002 -0.00169 -0.00273 -0.00442 -0.01368 D29 -0.00244 0.00000 -0.00056 -0.00066 -0.00121 -0.00365 D30 3.13677 0.00000 -0.00118 -0.00130 -0.00248 3.13429 D31 -3.13722 0.00001 0.00085 0.00121 0.00206 -3.13516 D32 0.00198 0.00000 0.00023 0.00056 0.00079 0.00277 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.041889 0.001800 NO RMS Displacement 0.010269 0.001200 NO Predicted change in Energy=-1.878192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289947 1.311831 0.006783 2 6 0 -1.453462 1.999535 0.016042 3 6 0 -2.756323 1.336348 -0.009487 4 6 0 -2.756330 -0.162837 -0.008593 5 6 0 -1.453477 -0.826035 -0.034212 6 6 0 -0.289955 -0.138343 -0.025008 7 1 0 -3.816292 3.175332 -0.034844 8 1 0 0.659727 1.840007 0.019694 9 1 0 -1.451376 3.086771 0.033864 10 6 0 -3.878352 2.091463 -0.041140 11 6 0 -3.878362 -0.917942 0.023172 12 1 0 -1.451403 -1.913272 -0.052031 13 1 0 0.659712 -0.666529 -0.037949 14 1 0 -4.876053 -0.494403 0.059357 15 1 0 -3.816312 -2.001812 0.016864 16 1 0 -4.876050 1.667932 -0.077202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351588 0.000000 3 C 2.466552 1.462162 0.000000 4 C 2.873661 2.524663 1.499184 0.000000 5 C 2.434329 2.826017 2.524662 1.462161 0.000000 6 C 1.450522 2.434328 2.873661 2.466551 1.351588 7 H 3.988669 2.639707 2.122744 3.502511 4.646917 8 H 1.086746 2.119205 3.453103 3.960003 3.402399 9 H 2.121336 1.087385 2.183747 3.502093 3.913399 10 C 3.672434 2.427305 1.352830 2.518304 3.793660 11 C 4.224793 3.793661 2.518305 1.352830 2.427304 12 H 3.428371 3.913399 3.502093 2.183746 1.087385 13 H 2.194939 3.402398 3.960003 3.453102 2.119204 14 H 4.929261 4.235060 2.801721 2.146574 3.439878 15 H 4.838965 4.646916 3.502510 2.122743 2.639706 16 H 4.600675 3.439879 2.146573 2.801720 4.235059 6 7 8 9 10 6 C 0.000000 7 H 4.838966 0.000000 8 H 2.194939 4.671275 0.000000 9 H 3.428370 2.367571 2.451811 0.000000 10 C 4.224794 1.085663 4.545447 2.624209 0.000000 11 C 3.672432 4.094157 5.310418 4.682746 3.010092 12 H 2.121336 5.611318 4.306868 5.000781 4.682745 13 H 1.086745 5.898688 2.507198 4.306868 5.310419 14 H 4.600673 3.820854 6.007986 4.955187 2.773483 15 H 3.988667 5.177402 5.898686 5.611318 4.094155 16 H 4.929262 1.843133 5.539298 3.708616 1.084473 11 12 13 14 15 11 C 0.000000 12 H 2.624208 0.000000 13 H 4.545444 2.451810 0.000000 14 H 1.084474 3.708615 5.539295 0.000000 15 H 1.085662 2.367569 4.671272 1.843132 0.000000 16 H 2.773483 4.955186 6.007988 2.166643 3.820853 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 1.844073 0.725087 0.015835 2 6 0 0.680554 1.412785 0.025094 3 6 0 -0.622304 0.749592 -0.000436 4 6 0 -0.622303 -0.749592 0.000459 5 6 0 0.680552 -1.412785 -0.025160 6 6 0 1.844072 -0.725086 -0.015956 7 1 0 -1.682281 2.588572 -0.025793 8 1 0 2.793744 1.253267 0.028746 9 1 0 0.682635 2.500022 0.042916 10 6 0 -1.744336 1.504702 -0.032088 11 6 0 -1.744331 -1.504703 0.032224 12 1 0 0.682632 -2.500021 -0.042980 13 1 0 2.793741 -1.253268 -0.028897 14 1 0 -2.742025 -1.081169 0.068408 15 1 0 -1.682277 -2.588572 0.025916 16 1 0 -2.742032 1.081167 -0.068150 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1579459 2.3770426 1.3566564 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 323.8372436486 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= 4.80D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 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) = -309.605948273 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 -0.000220433 0.000430803 -0.000015367 2 6 0.000437138 0.000018229 0.000013119 3 6 -0.000102009 0.000029276 0.000041092 4 6 -0.000102604 -0.000029239 -0.000039562 5 6 0.000437618 -0.000018494 -0.000013552 6 6 -0.000220410 -0.000430932 0.000015794 7 1 0.000117417 0.000234647 0.000024351 8 1 -0.000002674 -0.000082751 0.000006509 9 1 -0.000139124 -0.000063080 0.000003429 10 6 0.000089165 -0.000239092 -0.000039280 11 6 0.000088803 0.000240135 0.000039329 12 1 -0.000139079 0.000063228 -0.000003402 13 1 -0.000002574 0.000082759 -0.000007302 14 1 -0.000179155 0.000057349 0.000048945 15 1 0.000117479 -0.000235315 -0.000023877 16 1 -0.000179558 -0.000057523 -0.000050227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437618 RMS 0.000163795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273712 RMS 0.000092791 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= -2.81D-06 DEPred=-1.88D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 5.8761D-01 1.2941D-01 Trust test= 1.50D+00 RLast= 4.31D-02 DXMaxT set to 3.49D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00037 0.01456 0.01580 0.01803 0.01842 Eigenvalues --- 0.01983 0.02053 0.02178 0.02421 0.02573 Eigenvalues --- 0.02836 0.02836 0.02864 0.11500 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.21805 0.22000 0.22812 0.24429 0.24999 Eigenvalues --- 0.29424 0.34037 0.34066 0.34810 0.34863 Eigenvalues --- 0.34965 0.34983 0.35995 0.36014 0.36059 Eigenvalues --- 0.36380 0.40439 0.49016 0.53129 0.56208 Eigenvalues --- 0.56419 0.98088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.69251869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19833 0.21193 0.00000 -0.41026 Iteration 1 RMS(Cart)= 0.02294927 RMS(Int)= 0.00014961 Iteration 2 RMS(Cart)= 0.00022878 RMS(Int)= 0.00002567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55413 -0.00023 0.00059 0.00064 0.00124 2.55537 R2 2.74109 0.00027 -0.00102 -0.00089 -0.00188 2.73921 R3 2.05365 -0.00004 0.00017 0.00003 0.00019 2.05385 R4 2.76308 0.00008 -0.00057 -0.00053 -0.00111 2.76198 R5 2.05486 -0.00006 0.00041 -0.00016 0.00025 2.05511 R6 2.83305 0.00000 -0.00012 0.00085 0.00070 2.83375 R7 2.55648 -0.00006 0.00021 -0.00010 0.00012 2.55659 R8 2.76308 0.00008 -0.00057 -0.00053 -0.00111 2.76197 R9 2.55648 -0.00006 0.00021 -0.00010 0.00012 2.55659 R10 2.55413 -0.00023 0.00059 0.00064 0.00124 2.55537 R11 2.05486 -0.00006 0.00041 -0.00016 0.00025 2.05511 R12 2.05365 -0.00004 0.00016 0.00003 0.00019 2.05385 R13 2.05161 0.00024 -0.00102 -0.00007 -0.00109 2.05052 R14 2.04936 0.00019 -0.00127 0.00065 -0.00061 2.04875 R15 2.04936 0.00019 -0.00126 0.00065 -0.00061 2.04875 R16 2.05160 0.00024 -0.00102 -0.00007 -0.00109 2.05051 A1 2.10463 0.00002 -0.00008 0.00009 -0.00001 2.10461 A2 2.10006 0.00007 -0.00088 -0.00073 -0.00160 2.09847 A3 2.07849 -0.00008 0.00095 0.00063 0.00160 2.08009 A4 2.13668 -0.00002 0.00008 -0.00024 -0.00022 2.13646 A5 2.10273 0.00015 -0.00114 -0.00136 -0.00248 2.10025 A6 2.04373 -0.00013 0.00106 0.00154 0.00262 2.04635 A7 2.04155 0.00001 -0.00005 -0.00027 -0.00043 2.04112 A8 2.07861 -0.00008 0.00039 0.00060 0.00104 2.07966 A9 2.16299 0.00007 -0.00035 -0.00036 -0.00066 2.16233 A10 2.04155 0.00001 -0.00005 -0.00027 -0.00043 2.04113 A11 2.16299 0.00007 -0.00034 -0.00036 -0.00066 2.16233 A12 2.07861 -0.00008 0.00039 0.00060 0.00104 2.07965 A13 2.13668 -0.00002 0.00008 -0.00024 -0.00023 2.13646 A14 2.04373 -0.00013 0.00106 0.00154 0.00262 2.04635 A15 2.10273 0.00015 -0.00114 -0.00136 -0.00248 2.10025 A16 2.10463 0.00002 -0.00008 0.00009 -0.00001 2.10462 A17 2.07849 -0.00008 0.00095 0.00063 0.00160 2.08009 A18 2.10006 0.00007 -0.00088 -0.00073 -0.00160 2.09846 A19 2.10564 -0.00015 0.00017 0.00279 0.00297 2.10861 A20 2.14816 0.00010 -0.00084 -0.00071 -0.00155 2.14661 A21 2.02938 0.00006 0.00067 -0.00209 -0.00142 2.02795 A22 2.14816 0.00010 -0.00084 -0.00071 -0.00155 2.14661 A23 2.10564 -0.00015 0.00017 0.00280 0.00297 2.10861 A24 2.02938 0.00006 0.00067 -0.00209 -0.00142 2.02795 D1 -0.00363 0.00000 -0.00039 -0.00229 -0.00268 -0.00631 D2 -3.13517 0.00001 0.00063 0.00405 0.00466 -3.13050 D3 3.13433 0.00000 -0.00087 -0.00464 -0.00550 3.12882 D4 0.00279 0.00001 0.00015 0.00170 0.00184 0.00463 D5 -0.01004 -0.00001 -0.00103 -0.00643 -0.00747 -0.01751 D6 3.13516 -0.00001 -0.00057 -0.00406 -0.00463 3.13053 D7 3.13515 0.00000 -0.00056 -0.00411 -0.00467 3.13048 D8 -0.00284 0.00000 -0.00010 -0.00173 -0.00183 -0.00467 D9 0.02877 0.00002 0.00301 0.01834 0.02135 0.05012 D10 -3.10532 0.00003 0.00388 0.02247 0.02635 -3.07897 D11 -3.12256 0.00001 0.00201 0.01220 0.01420 -3.10836 D12 0.02654 0.00002 0.00288 0.01632 0.01919 0.04573 D13 -0.03986 -0.00002 -0.00416 -0.02546 -0.02962 -0.06948 D14 3.09380 -0.00004 -0.00506 -0.02988 -0.03494 3.05885 D15 3.09383 -0.00004 -0.00507 -0.02980 -0.03487 3.05896 D16 -0.05570 -0.00006 -0.00598 -0.03422 -0.04019 -0.09589 D17 -0.01364 -0.00003 -0.00140 -0.00840 -0.00980 -0.02345 D18 3.12410 -0.00005 -0.00190 -0.01027 -0.01217 3.11193 D19 3.13601 -0.00001 -0.00047 -0.00397 -0.00444 3.13157 D20 -0.00943 -0.00003 -0.00097 -0.00584 -0.00681 -0.01624 D21 0.02879 0.00002 0.00301 0.01840 0.02141 0.05020 D22 -3.12256 0.00001 0.00201 0.01219 0.01420 -3.10836 D23 -3.10527 0.00003 0.00387 0.02260 0.02648 -3.07879 D24 0.02657 0.00002 0.00288 0.01640 0.01926 0.04583 D25 -0.00945 -0.00003 -0.00100 -0.00585 -0.00685 -0.01631 D26 3.13600 -0.00001 -0.00049 -0.00396 -0.00445 3.13156 D27 3.12405 -0.00004 -0.00192 -0.01037 -0.01229 3.11175 D28 -0.01368 -0.00003 -0.00141 -0.00847 -0.00989 -0.02357 D29 -0.00365 0.00000 -0.00040 -0.00234 -0.00274 -0.00639 D30 3.13429 0.00000 -0.00086 -0.00474 -0.00559 3.12869 D31 -3.13516 0.00001 0.00063 0.00405 0.00467 -3.13050 D32 0.00277 0.00001 0.00016 0.00165 0.00181 0.00458 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.093631 0.001800 NO RMS Displacement 0.022956 0.001200 NO Predicted change in Energy=-3.628863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290056 1.310985 0.018402 2 6 0 -1.454114 1.998939 0.034327 3 6 0 -2.756208 1.336532 -0.010039 4 6 0 -2.756215 -0.163020 -0.008116 5 6 0 -1.454133 -0.825438 -0.052560 6 6 0 -0.290066 -0.137498 -0.036618 7 1 0 -3.820202 3.174385 -0.054014 8 1 0 0.658862 1.840414 0.040761 9 1 0 -1.449303 3.086008 0.065244 10 6 0 -3.877934 2.090889 -0.064738 11 6 0 -3.877937 -0.917368 0.046769 12 1 0 -1.449334 -1.912508 -0.083474 13 1 0 0.658844 -0.666942 -0.058913 14 1 0 -4.873114 -0.491754 0.108904 15 1 0 -3.820217 -2.000862 0.036020 16 1 0 -4.873126 1.665284 -0.126644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352245 0.000000 3 C 2.466449 1.461575 0.000000 4 C 2.873209 2.524150 1.499553 0.000000 5 C 2.434012 2.825714 2.524149 1.461572 0.000000 6 C 1.449528 2.434011 2.873209 2.466446 1.352245 7 H 3.992422 2.643453 2.124081 3.503205 4.647244 8 H 1.086848 2.118924 3.452417 3.959657 3.402972 9 H 2.120555 1.087519 2.185025 3.502796 3.913223 10 C 3.672605 2.427585 1.352891 2.518246 3.792087 11 C 4.223654 3.792087 2.518247 1.352891 2.427581 12 H 3.427129 3.913223 3.502795 2.185022 1.087519 13 H 2.195128 3.402971 3.959657 3.452412 2.118923 14 H 4.925696 4.230682 2.799655 2.145466 3.439019 15 H 4.840525 4.647242 3.503204 2.124079 2.643449 16 H 4.599032 3.439023 2.145464 2.799653 4.230686 6 7 8 9 10 6 C 0.000000 7 H 4.840530 0.000000 8 H 2.195128 4.674449 0.000000 9 H 3.427127 2.375540 2.448768 0.000000 10 C 4.223659 1.085087 4.544929 2.627814 0.000000 11 C 3.672598 4.093401 5.309232 4.682480 3.010322 12 H 2.120556 5.612340 4.306314 5.000727 4.682481 13 H 1.086848 5.900650 2.509336 4.306313 5.309240 14 H 4.599022 3.817819 6.003866 4.952249 2.773189 15 H 3.992414 5.176030 5.900641 5.612337 4.093398 16 H 4.925705 1.841552 5.537290 3.711852 1.084149 11 12 13 14 15 11 C 0.000000 12 H 2.627809 0.000000 13 H 4.544917 2.448766 0.000000 14 H 1.084151 3.711848 5.537275 0.000000 15 H 1.085084 2.375536 4.674435 1.841551 0.000000 16 H 2.773186 4.952253 6.003879 2.169861 3.817814 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 1.844001 0.724238 0.027759 2 6 0 0.679937 1.412178 0.043859 3 6 0 -0.622150 0.749775 -0.000761 4 6 0 -0.622145 -0.749778 0.000689 5 6 0 0.679944 -1.412172 -0.043918 6 6 0 1.844005 -0.724228 -0.027718 7 1 0 -1.686156 2.587634 -0.044194 8 1 0 2.792914 1.253667 0.050317 9 1 0 0.684739 2.499237 0.075119 10 6 0 -1.743880 1.504140 -0.055262 11 6 0 -1.743864 -1.504152 0.055297 12 1 0 0.684751 -2.499231 -0.075174 13 1 0 2.792920 -1.253658 -0.050147 14 1 0 -2.739046 -1.078565 0.117531 15 1 0 -1.686135 -2.587642 0.044208 16 1 0 -2.739067 1.078547 -0.117337 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1580959 2.3765442 1.3574259 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 323.8508672691 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= 4.83D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000018 -0.000002 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) = -309.605951786 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000631830 0.001222945 -0.000008799 2 6 0.001311415 0.000013751 0.000007146 3 6 -0.000267357 -0.000049724 0.000132552 4 6 -0.000268898 0.000050211 -0.000127589 5 6 0.001313025 -0.000014671 -0.000008424 6 6 -0.000631782 -0.001223371 0.000010375 7 1 0.000417857 0.000613748 0.000051872 8 1 0.000004171 -0.000236798 0.000015887 9 1 -0.000412879 -0.000152985 -0.000005575 10 6 -0.000001777 -0.000711022 -0.000056302 11 6 -0.000003092 0.000713806 0.000056169 12 1 -0.000412725 0.000153388 0.000005826 13 1 0.000004460 0.000236868 -0.000018722 14 1 -0.000418819 0.000212431 0.000102432 15 1 0.000418056 -0.000615633 -0.000050530 16 1 -0.000419826 -0.000212943 -0.000106318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313025 RMS 0.000468020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783984 RMS 0.000258967 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= -3.51D-06 DEPred=-3.63D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 5.8761D-01 2.8955D-01 Trust test= 9.68D-01 RLast= 9.65D-02 DXMaxT set to 3.49D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00028 0.01456 0.01581 0.01809 0.01842 Eigenvalues --- 0.01981 0.02052 0.02177 0.02420 0.02572 Eigenvalues --- 0.02836 0.02836 0.02866 0.11091 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.22000 0.22047 0.23826 0.24415 0.24998 Eigenvalues --- 0.27860 0.33370 0.34034 0.34810 0.34846 Eigenvalues --- 0.34965 0.34975 0.35745 0.35995 0.36059 Eigenvalues --- 0.36105 0.38237 0.49787 0.53126 0.56260 Eigenvalues --- 0.56419 1.04651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.23497196D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.64420 -6.80260 5.64668 0.00000 -0.48829 Iteration 1 RMS(Cart)= 0.00647429 RMS(Int)= 0.00008716 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00008633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55537 -0.00064 -0.00071 0.00068 -0.00008 2.55529 R2 2.73921 0.00078 0.00112 -0.00074 0.00028 2.73950 R3 2.05385 -0.00011 -0.00006 0.00000 -0.00006 2.05379 R4 2.76198 0.00027 0.00046 -0.00052 -0.00001 2.76196 R5 2.05511 -0.00015 0.00012 -0.00021 -0.00009 2.05502 R6 2.83375 -0.00030 -0.00007 0.00013 0.00015 2.83389 R7 2.55659 -0.00017 0.00013 -0.00020 -0.00008 2.55652 R8 2.76197 0.00027 0.00047 -0.00052 -0.00001 2.76196 R9 2.55659 -0.00017 0.00013 -0.00021 -0.00008 2.55652 R10 2.55537 -0.00064 -0.00071 0.00068 -0.00008 2.55529 R11 2.05511 -0.00016 0.00012 -0.00021 -0.00009 2.05502 R12 2.05385 -0.00011 -0.00006 0.00000 -0.00006 2.05379 R13 2.05052 0.00064 0.00026 0.00010 0.00037 2.05088 R14 2.04875 0.00048 -0.00055 0.00095 0.00040 2.04914 R15 2.04875 0.00047 -0.00055 0.00095 0.00040 2.04915 R16 2.05051 0.00064 0.00026 0.00010 0.00037 2.05088 A1 2.10461 0.00003 0.00001 0.00014 0.00023 2.10484 A2 2.09847 0.00020 0.00077 -0.00072 0.00002 2.09848 A3 2.08009 -0.00023 -0.00079 0.00057 -0.00025 2.07984 A4 2.13646 -0.00008 -0.00012 -0.00066 -0.00056 2.13590 A5 2.10025 0.00046 0.00151 -0.00113 0.00031 2.10056 A6 2.04635 -0.00038 -0.00142 0.00171 0.00022 2.04657 A7 2.04112 0.00006 -0.00008 -0.00020 0.00009 2.04121 A8 2.07966 -0.00006 -0.00109 0.00151 0.00026 2.07992 A9 2.16233 0.00000 0.00116 -0.00137 -0.00037 2.16196 A10 2.04113 0.00006 -0.00008 -0.00019 0.00009 2.04122 A11 2.16233 0.00000 0.00116 -0.00137 -0.00037 2.16196 A12 2.07965 -0.00006 -0.00109 0.00151 0.00026 2.07991 A13 2.13646 -0.00008 -0.00012 -0.00066 -0.00056 2.13590 A14 2.04635 -0.00038 -0.00142 0.00171 0.00022 2.04657 A15 2.10025 0.00046 0.00151 -0.00113 0.00031 2.10056 A16 2.10462 0.00002 0.00001 0.00014 0.00023 2.10484 A17 2.08009 -0.00023 -0.00079 0.00057 -0.00025 2.07984 A18 2.09846 0.00020 0.00077 -0.00072 0.00002 2.09848 A19 2.10861 -0.00051 -0.00234 0.00295 0.00062 2.10922 A20 2.14661 0.00022 0.00079 -0.00123 -0.00044 2.14617 A21 2.02795 0.00028 0.00154 -0.00173 -0.00019 2.02777 A22 2.14661 0.00022 0.00079 -0.00123 -0.00044 2.14617 A23 2.10861 -0.00051 -0.00234 0.00295 0.00062 2.10923 A24 2.02795 0.00028 0.00154 -0.00173 -0.00019 2.02777 D1 -0.00631 0.00000 0.00153 -0.00224 -0.00071 -0.00702 D2 -3.13050 0.00002 -0.00270 0.00398 0.00131 -3.12919 D3 3.12882 0.00000 0.00307 -0.00441 -0.00135 3.12748 D4 0.00463 0.00002 -0.00115 0.00181 0.00068 0.00531 D5 -0.01751 0.00000 0.00434 -0.00635 -0.00199 -0.01950 D6 3.13053 -0.00001 0.00280 -0.00417 -0.00136 3.12917 D7 3.13048 -0.00001 0.00282 -0.00420 -0.00137 3.12911 D8 -0.00467 -0.00001 0.00128 -0.00202 -0.00074 -0.00541 D9 0.05012 0.00001 -0.01237 0.01808 0.00571 0.05583 D10 -3.07897 0.00005 -0.01562 0.02314 0.00750 -3.07147 D11 -3.10836 0.00000 -0.00832 0.01202 0.00374 -3.10462 D12 0.04573 0.00004 -0.01157 0.01708 0.00554 0.05127 D13 -0.06948 -0.00002 0.01717 -0.02513 -0.00794 -0.07743 D14 3.05885 -0.00006 0.02063 -0.03044 -0.00981 3.04904 D15 3.05896 -0.00006 0.02060 -0.03043 -0.00983 3.04913 D16 -0.09589 -0.00010 0.02405 -0.03574 -0.01170 -0.10759 D17 -0.02345 -0.00004 0.00586 -0.00884 -0.00298 -0.02643 D18 3.11193 -0.00009 0.00741 -0.01116 -0.00375 3.10818 D19 3.13157 0.00000 0.00237 -0.00342 -0.00106 3.13051 D20 -0.01624 -0.00005 0.00392 -0.00574 -0.00183 -0.01807 D21 0.05020 0.00001 -0.01242 0.01815 0.00573 0.05592 D22 -3.10836 0.00000 -0.00833 0.01204 0.00374 -3.10462 D23 -3.07879 0.00005 -0.01570 0.02323 0.00751 -3.07128 D24 0.04583 0.00004 -0.01161 0.01712 0.00553 0.05136 D25 -0.01631 -0.00005 0.00395 -0.00576 -0.00182 -0.01813 D26 3.13156 0.00000 0.00239 -0.00346 -0.00107 3.13048 D27 3.11175 -0.00008 0.00747 -0.01120 -0.00373 3.10802 D28 -0.02357 -0.00004 0.00591 -0.00890 -0.00298 -0.02655 D29 -0.00639 0.00000 0.00158 -0.00231 -0.00073 -0.00712 D30 3.12869 0.00000 0.00315 -0.00451 -0.00137 3.12732 D31 -3.13050 0.00002 -0.00268 0.00396 0.00131 -3.12919 D32 0.00458 0.00002 -0.00111 0.00176 0.00067 0.00525 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.026563 0.001800 NO RMS Displacement 0.006475 0.001200 NO Predicted change in Energy=-3.489240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290304 1.310930 0.021636 2 6 0 -1.454158 1.999100 0.039479 3 6 0 -2.755998 1.336573 -0.010041 4 6 0 -2.756004 -0.163059 -0.008106 5 6 0 -1.454178 -0.825599 -0.057721 6 6 0 -0.290314 -0.137444 -0.039853 7 1 0 -3.821097 3.174219 -0.059341 8 1 0 0.658719 1.839985 0.046702 9 1 0 -1.449418 3.086010 0.074020 10 6 0 -3.877638 2.090479 -0.071319 11 6 0 -3.877638 -0.916958 0.053358 12 1 0 -1.449451 -1.912510 -0.092261 13 1 0 0.658701 -0.666516 -0.064845 14 1 0 -4.872175 -0.490470 0.122960 15 1 0 -3.821109 -2.000696 0.041343 16 1 0 -4.872192 1.663999 -0.140700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352203 0.000000 3 C 2.466031 1.461568 0.000000 4 C 2.872839 2.524281 1.499633 0.000000 5 C 2.434267 2.826371 2.524281 1.461565 0.000000 6 C 1.449679 2.434265 2.872840 2.466027 1.352204 7 H 3.993107 2.644441 2.124573 3.503494 4.647672 8 H 1.086817 2.118872 3.452092 3.959232 3.403024 9 H 2.120660 1.087469 2.185120 3.502908 3.913830 10 C 3.672234 2.427731 1.352851 2.518033 3.791682 11 C 4.222968 3.791680 2.518034 1.352851 2.427725 12 H 3.427413 3.913830 3.502908 2.185118 1.087470 13 H 2.195081 3.403023 3.959234 3.452086 2.118871 14 H 4.924312 4.229393 2.798924 2.145357 3.439137 15 H 4.840852 4.647669 3.503493 2.124572 2.644434 16 H 4.598338 3.439144 2.145357 2.798923 4.229397 6 7 8 9 10 6 C 0.000000 7 H 4.840859 0.000000 8 H 2.195081 4.675486 0.000000 9 H 3.427411 2.377062 2.448993 0.000000 10 C 4.222975 1.085281 4.544800 2.628395 0.000000 11 C 3.672224 4.093119 5.308419 4.681926 3.010020 12 H 2.120661 5.612539 4.306380 5.001285 4.681928 13 H 1.086817 5.900836 2.508982 4.306379 5.308430 14 H 4.598324 3.816798 6.002302 4.950643 2.772750 15 H 3.993096 5.175895 5.900824 5.612537 4.093116 16 H 4.924324 1.841789 5.536882 3.712627 1.084360 11 12 13 14 15 11 C 0.000000 12 H 2.628388 0.000000 13 H 4.544784 2.448991 0.000000 14 H 1.084362 3.712622 5.536863 0.000000 15 H 1.085278 2.377055 4.675469 1.841789 0.000000 16 H 2.772748 4.950648 6.002318 2.170542 3.816792 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 1.843714 0.724184 0.031008 2 6 0 0.679852 1.412337 0.049039 3 6 0 -0.621980 0.749814 -0.000750 4 6 0 -0.621972 -0.749817 0.000684 5 6 0 0.679862 -1.412329 -0.049106 6 6 0 1.843719 -0.724170 -0.030966 7 1 0 -1.687093 2.587468 -0.049474 8 1 0 2.792731 1.253239 0.056286 9 1 0 0.684581 2.499236 0.083944 10 6 0 -1.743624 1.503731 -0.061816 11 6 0 -1.743602 -1.503747 0.061855 12 1 0 0.684600 -2.499228 -0.084010 13 1 0 2.792739 -1.253225 -0.056100 14 1 0 -2.738145 -1.077291 0.131564 15 1 0 -1.687062 -2.587481 0.049479 16 1 0 -2.738172 1.077265 -0.131375 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577394 2.3767034 1.3577527 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 323.8529425110 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= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000001 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) = -309.605957251 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000573704 0.001135863 -0.000004566 2 6 0.001259633 -0.000085300 0.000016389 3 6 -0.000267239 -0.000070092 0.000109421 4 6 -0.000268750 0.000070451 -0.000106132 5 6 0.001261555 0.000084626 -0.000015883 6 6 -0.000573604 -0.001136465 0.000006494 7 1 0.000454913 0.000479080 0.000058682 8 1 0.000025070 -0.000222702 0.000011398 9 1 -0.000406510 -0.000125926 -0.000003535 10 6 -0.000195971 -0.000659724 -0.000069931 11 6 -0.000197749 0.000662183 0.000069221 12 1 -0.000406376 0.000126408 0.000003798 13 1 0.000025395 0.000222833 -0.000014944 14 1 -0.000295463 0.000154414 0.000100984 15 1 0.000455118 -0.000480684 -0.000057108 16 1 -0.000296317 -0.000154966 -0.000104287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261555 RMS 0.000436828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680560 RMS 0.000242160 Search for a local minimum. Step number 8 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 8 DE= -5.46D-06 DEPred=-3.49D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.8761D-01 8.1366D-02 Trust test= 1.57D+00 RLast= 2.71D-02 DXMaxT set to 3.49D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00000 0.01456 0.01582 0.01829 0.01843 Eigenvalues --- 0.01981 0.02051 0.02175 0.02420 0.02563 Eigenvalues --- 0.02836 0.02836 0.02868 0.10248 0.12750 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16162 Eigenvalues --- 0.17392 0.22000 0.24410 0.24998 0.25118 Eigenvalues --- 0.27541 0.32860 0.34034 0.34229 0.34810 Eigenvalues --- 0.34877 0.34965 0.34978 0.35995 0.36057 Eigenvalues --- 0.36060 0.38928 0.52709 0.53126 0.56165 Eigenvalues --- 0.56419 1.11503 Eigenvalue 1 is 3.66D-06 Eigenvector: D16 D15 D14 D13 D23 1 0.42829 0.36254 0.36234 0.29659 -0.27654 D10 D21 D9 D12 D24 1 -0.27609 -0.21382 -0.21319 -0.20307 -0.20296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.29851683D-05. DidBck=T Rises=F RFO-DIIS coefs: -5.03972 5.74967 -4.30600 4.59604 0.00000 Iteration 1 RMS(Cart)= 0.04566388 RMS(Int)= 0.00058174 Iteration 2 RMS(Cart)= 0.00090127 RMS(Int)= 0.00006957 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55529 -0.00059 -0.00283 0.00124 -0.00163 2.55366 R2 2.73950 0.00068 0.00344 -0.00080 0.00257 2.74207 R3 2.05379 -0.00009 -0.00019 -0.00010 -0.00030 2.05349 R4 2.76196 0.00028 0.00292 -0.00159 0.00136 2.76333 R5 2.05502 -0.00013 -0.00018 -0.00008 -0.00026 2.05476 R6 2.83389 -0.00038 -0.00202 0.00137 -0.00058 2.83331 R7 2.55652 -0.00015 0.00016 -0.00036 -0.00021 2.55631 R8 2.76196 0.00028 0.00293 -0.00160 0.00137 2.76332 R9 2.55652 -0.00015 0.00016 -0.00037 -0.00021 2.55631 R10 2.55529 -0.00059 -0.00283 0.00124 -0.00163 2.55366 R11 2.05502 -0.00013 -0.00018 -0.00007 -0.00026 2.05476 R12 2.05379 -0.00009 -0.00019 -0.00010 -0.00030 2.05349 R13 2.05088 0.00050 0.00088 0.00062 0.00151 2.05239 R14 2.04914 0.00034 -0.00055 0.00146 0.00091 2.05005 R15 2.04915 0.00034 -0.00056 0.00146 0.00090 2.05005 R16 2.05088 0.00050 0.00089 0.00062 0.00151 2.05239 A1 2.10484 -0.00001 -0.00127 0.00125 0.00004 2.10488 A2 2.09848 0.00022 0.00413 -0.00235 0.00175 2.10024 A3 2.07984 -0.00020 -0.00282 0.00107 -0.00177 2.07807 A4 2.13590 -0.00001 0.00355 -0.00332 0.00042 2.13632 A5 2.10056 0.00042 0.00479 -0.00177 0.00296 2.10352 A6 2.04657 -0.00041 -0.00803 0.00485 -0.00323 2.04334 A7 2.04121 0.00003 0.00017 0.00024 0.00070 2.04192 A8 2.07992 -0.00005 -0.00466 0.00297 -0.00181 2.07810 A9 2.16196 0.00002 0.00471 -0.00339 0.00120 2.16315 A10 2.04122 0.00003 0.00016 0.00025 0.00070 2.04192 A11 2.16196 0.00002 0.00470 -0.00339 0.00119 2.16316 A12 2.07991 -0.00005 -0.00465 0.00296 -0.00181 2.07810 A13 2.13590 -0.00001 0.00356 -0.00333 0.00042 2.13632 A14 2.04657 -0.00041 -0.00803 0.00486 -0.00323 2.04334 A15 2.10056 0.00042 0.00479 -0.00176 0.00296 2.10352 A16 2.10484 -0.00002 -0.00127 0.00125 0.00004 2.10488 A17 2.07984 -0.00020 -0.00282 0.00108 -0.00177 2.07807 A18 2.09848 0.00022 0.00413 -0.00235 0.00176 2.10024 A19 2.10922 -0.00057 -0.01091 0.00777 -0.00314 2.10609 A20 2.14617 0.00026 0.00679 -0.00471 0.00208 2.14825 A21 2.02777 0.00031 0.00417 -0.00309 0.00108 2.02884 A22 2.14617 0.00026 0.00679 -0.00471 0.00208 2.14825 A23 2.10923 -0.00057 -0.01092 0.00778 -0.00314 2.10609 A24 2.02777 0.00031 0.00417 -0.00309 0.00108 2.02884 D1 -0.00702 0.00000 0.01054 -0.00510 0.00543 -0.00159 D2 -3.12919 0.00002 -0.01875 0.00931 -0.00940 -3.13859 D3 3.12748 0.00000 0.02093 -0.00994 0.01097 3.13845 D4 0.00531 0.00002 -0.00836 0.00447 -0.00386 0.00145 D5 -0.01950 0.00000 0.02941 -0.01458 0.01484 -0.00466 D6 3.12917 -0.00001 0.01903 -0.00972 0.00932 3.13848 D7 3.12911 -0.00001 0.01913 -0.00979 0.00936 3.13846 D8 -0.00541 -0.00001 0.00875 -0.00492 0.00383 -0.00158 D9 0.05583 0.00002 -0.08416 0.04147 -0.04268 0.01315 D10 -3.07147 0.00005 -0.10710 0.05459 -0.05252 -3.12399 D11 -3.10462 0.00001 -0.05573 0.02742 -0.02827 -3.13289 D12 0.05127 0.00004 -0.07867 0.04053 -0.03811 0.01316 D13 -0.07743 -0.00003 0.11691 -0.05781 0.05913 -0.01829 D14 3.04904 -0.00006 0.14107 -0.07145 0.06964 3.11868 D15 3.04913 -0.00006 0.14100 -0.07154 0.06948 3.11861 D16 -0.10759 -0.00010 0.16516 -0.08518 0.07999 -0.02761 D17 -0.02643 -0.00004 0.04100 -0.02157 0.01943 -0.00700 D18 3.10818 -0.00009 0.05149 -0.02716 0.02433 3.13250 D19 3.13051 0.00000 0.01639 -0.00753 0.00886 3.13937 D20 -0.01807 -0.00005 0.02688 -0.01312 0.01376 -0.00431 D21 0.05592 0.00002 -0.08441 0.04171 -0.04269 0.01323 D22 -3.10462 0.00001 -0.05576 0.02746 -0.02826 -3.13288 D23 -3.07128 0.00005 -0.10742 0.05473 -0.05269 -3.12398 D24 0.05136 0.00004 -0.07876 0.04048 -0.03826 0.01310 D25 -0.01813 -0.00005 0.02698 -0.01317 0.01381 -0.00432 D26 3.13048 0.00000 0.01653 -0.00772 0.00881 3.13930 D27 3.10802 -0.00009 0.05165 -0.02711 0.02454 3.13256 D28 -0.02655 -0.00004 0.04120 -0.02165 0.01954 -0.00701 D29 -0.00712 0.00000 0.01080 -0.00535 0.00545 -0.00167 D30 3.12732 0.00000 0.02130 -0.01025 0.01103 3.13835 D31 -3.12919 0.00002 -0.01871 0.00926 -0.00941 -3.13860 D32 0.00525 0.00002 -0.00822 0.00436 -0.00383 0.00142 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.186759 0.001800 NO RMS Displacement 0.045672 0.001200 NO Predicted change in Energy=-5.649326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289951 1.312224 -0.001517 2 6 0 -1.453089 2.000125 0.003004 3 6 0 -2.756026 1.336419 -0.008912 4 6 0 -2.756031 -0.162906 -0.009096 5 6 0 -1.453104 -0.826625 -0.021179 6 6 0 -0.289960 -0.138737 -0.016713 7 1 0 -3.816271 3.175994 -0.021218 8 1 0 0.659874 1.840073 0.004746 9 1 0 -1.451603 3.087423 0.011580 10 6 0 -3.878186 2.091687 -0.024277 11 6 0 -3.878196 -0.918166 0.006334 12 1 0 -1.451630 -1.913924 -0.029765 13 1 0 0.659859 -0.666596 -0.023006 14 1 0 -4.876827 -0.494734 0.024132 15 1 0 -3.816290 -2.002473 0.003199 16 1 0 -4.876822 1.668263 -0.042000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351339 0.000000 3 C 2.466204 1.462290 0.000000 4 C 2.873607 2.525175 1.499325 0.000000 5 C 2.434746 2.826853 2.525176 1.462289 0.000000 6 C 1.451040 2.434746 2.873609 2.466202 1.351339 7 H 3.988603 2.639675 2.123278 3.503214 4.648173 8 H 1.086661 2.119016 3.452857 3.959864 3.402445 9 H 2.121541 1.087333 2.183564 3.502370 3.914185 10 C 3.671990 2.426978 1.352742 2.518462 3.794414 11 C 4.224950 3.794413 2.518462 1.352741 2.426975 12 H 3.429042 3.914186 3.502372 2.183564 1.087334 13 H 2.195070 3.402444 3.959866 3.452854 2.119015 14 H 4.930029 4.236361 2.802144 2.146856 3.440070 15 H 4.839660 4.648173 3.503214 2.123278 2.639671 16 H 4.600847 3.440074 2.146857 2.802146 4.236360 6 7 8 9 10 6 C 0.000000 7 H 4.839662 0.000000 8 H 2.195070 4.671320 0.000000 9 H 3.429041 2.366553 2.452399 0.000000 10 C 4.224952 1.086078 4.545123 2.623181 0.000000 11 C 3.671986 4.094721 5.310552 4.683281 3.010008 12 H 2.121542 5.612385 4.307219 5.001518 4.683281 13 H 1.086660 5.899258 2.506823 4.307218 5.310554 14 H 4.600843 3.821136 6.008890 4.956225 2.772941 15 H 3.988599 5.178525 5.899255 5.612384 4.094720 16 H 4.930030 1.843489 5.539558 3.707966 1.084839 11 12 13 14 15 11 C 0.000000 12 H 2.623177 0.000000 13 H 4.545117 2.452399 0.000000 14 H 1.084839 3.707961 5.539554 0.000000 15 H 1.086078 2.366547 4.671313 1.843490 0.000000 16 H 2.772942 4.956224 6.008891 2.164009 3.821136 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 1.843919 0.725482 0.007527 2 6 0 0.680778 1.413376 0.012048 3 6 0 -0.622155 0.749663 0.000132 4 6 0 -0.622153 -0.749662 -0.000052 5 6 0 0.680778 -1.413374 -0.012135 6 6 0 1.843919 -0.725479 -0.007669 7 1 0 -1.682411 2.589232 -0.012174 8 1 0 2.793741 1.253336 0.013790 9 1 0 0.682257 2.500674 0.020624 10 6 0 -1.744320 1.504924 -0.015233 11 6 0 -1.744313 -1.504928 0.015379 12 1 0 0.682258 -2.500673 -0.020721 13 1 0 2.793741 -1.253333 -0.013962 14 1 0 -2.742947 -1.081502 0.033176 15 1 0 -1.682401 -2.589235 0.012243 16 1 0 -2.742954 1.081495 -0.032955 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1571615 2.3776032 1.3563453 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 323.8250626535 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= 4.79D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000020 0.000002 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) = -309.605942720 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000046227 0.000080617 -0.000001267 2 6 0.000191817 -0.000112385 0.000052033 3 6 -0.000054579 0.000066585 -0.000087968 4 6 -0.000055130 -0.000066774 0.000080857 5 6 0.000192708 0.000112513 -0.000044688 6 6 -0.000046052 -0.000080953 0.000002290 7 1 0.000145299 -0.000057622 0.000016490 8 1 0.000049260 -0.000049457 -0.000009368 9 1 -0.000081242 -0.000039801 0.000001698 10 6 -0.000253297 -0.000054275 -0.000020698 11 6 -0.000254366 0.000054379 0.000019139 12 1 -0.000081251 0.000040210 -0.000001836 13 1 0.000049467 0.000049515 0.000006756 14 1 0.000049161 -0.000048342 0.000012607 15 1 0.000145307 0.000057650 -0.000014918 16 1 0.000049125 0.000048142 -0.000011125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254366 RMS 0.000087967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220609 RMS 0.000066245 Search for a local minimum. Step number 9 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 8 9 DE= 1.45D-05 DEPred=-5.65D-05 R=-2.57D-01 Trust test=-2.57D-01 RLast= 1.92D-01 DXMaxT set to 1.75D-01 ITU= -1 1 1 1 0 1 1 1 0 Eigenvalues --- -0.23096 0.00000 0.01456 0.01599 0.01841 Eigenvalues --- 0.01907 0.01984 0.02064 0.02186 0.02421 Eigenvalues --- 0.02579 0.02836 0.02836 0.02883 0.09801 Eigenvalues --- 0.14947 0.15861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17134 0.22000 0.23991 0.24434 Eigenvalues --- 0.25000 0.27975 0.32860 0.34038 0.34159 Eigenvalues --- 0.34810 0.34965 0.34979 0.34985 0.35995 Eigenvalues --- 0.36058 0.36060 0.39380 0.51585 0.53131 Eigenvalues --- 0.56289 0.56419 Eigenvalue 2 is 5.46D-07 Eigenvector: D16 D14 D15 D13 D23 1 0.40763 0.36285 0.36122 0.31644 -0.27250 D10 D9 D21 D24 D12 1 -0.27140 -0.22886 -0.22842 -0.19641 -0.19500 Use linear search instead of GDIIS. RFO step: Lambda=-2.30958576D-01 EMin=-2.30958572D-01 I= 1 Eig= -2.31D-01 Dot1= 7.03D-06 I= 1 Stepn= 4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.03D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= -6.94D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05578691 RMS(Int)= 0.00197606 Iteration 2 RMS(Cart)= 0.00247244 RMS(Int)= 0.00023296 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00023295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55366 -0.00005 0.00000 -0.08911 -0.08890 2.46476 R2 2.74207 -0.00007 0.00000 0.16454 0.16494 2.90701 R3 2.05349 0.00002 0.00000 -0.02577 -0.02577 2.02773 R4 2.76333 0.00008 0.00000 0.04039 0.04019 2.80352 R5 2.05476 -0.00004 0.00000 -0.02601 -0.02601 2.02875 R6 2.83331 -0.00005 0.00000 -0.01643 -0.01683 2.81648 R7 2.55631 0.00001 0.00000 -0.02466 -0.02466 2.53165 R8 2.76332 0.00008 0.00000 0.04053 0.04034 2.80366 R9 2.55631 0.00001 0.00000 -0.02491 -0.02491 2.53140 R10 2.55366 -0.00005 0.00000 -0.08913 -0.08892 2.46474 R11 2.05476 -0.00004 0.00000 -0.02599 -0.02599 2.02877 R12 2.05349 0.00002 0.00000 -0.02576 -0.02576 2.02774 R13 2.05239 -0.00005 0.00000 0.13858 0.13858 2.19097 R14 2.05005 -0.00006 0.00000 0.11503 0.11503 2.16508 R15 2.05005 -0.00006 0.00000 0.11482 0.11482 2.16487 R16 2.05239 -0.00005 0.00000 0.13893 0.13893 2.19132 A1 2.10488 -0.00004 0.00000 0.03120 0.03179 2.13667 A2 2.10024 0.00009 0.00000 0.03566 0.03536 2.13560 A3 2.07807 -0.00005 0.00000 -0.06685 -0.06715 2.01091 A4 2.13632 0.00011 0.00000 -0.06980 -0.06975 2.06657 A5 2.10352 0.00003 0.00000 0.12614 0.12612 2.22964 A6 2.04334 -0.00014 0.00000 -0.05634 -0.05637 1.98697 A7 2.04192 -0.00007 0.00000 0.03864 0.03798 2.07990 A8 2.07810 -0.00004 0.00000 -0.01010 -0.00986 2.06824 A9 2.16315 0.00010 0.00000 -0.02862 -0.02836 2.13479 A10 2.04192 -0.00007 0.00000 0.03885 0.03819 2.08011 A11 2.16316 0.00010 0.00000 -0.02861 -0.02835 2.13480 A12 2.07810 -0.00003 0.00000 -0.01030 -0.01005 2.06805 A13 2.13632 0.00011 0.00000 -0.06994 -0.06989 2.06643 A14 2.04334 -0.00014 0.00000 -0.05624 -0.05626 1.98707 A15 2.10352 0.00003 0.00000 0.12618 0.12615 2.22968 A16 2.10488 -0.00004 0.00000 0.03118 0.03178 2.13666 A17 2.07807 -0.00005 0.00000 -0.06683 -0.06713 2.01093 A18 2.10024 0.00009 0.00000 0.03566 0.03535 2.13559 A19 2.10609 -0.00022 0.00000 -0.03677 -0.03680 2.06929 A20 2.14825 0.00014 0.00000 0.00200 0.00197 2.15022 A21 2.02884 0.00008 0.00000 0.03475 0.03472 2.06356 A22 2.14825 0.00014 0.00000 0.00191 0.00189 2.15014 A23 2.10609 -0.00022 0.00000 -0.03674 -0.03676 2.06933 A24 2.02884 0.00008 0.00000 0.03480 0.03478 2.06363 D1 -0.00159 -0.00001 0.00000 0.00189 0.00191 0.00032 D2 -3.13859 0.00001 0.00000 0.00151 0.00160 -3.13699 D3 3.13845 -0.00001 0.00000 0.00668 0.00677 -3.13797 D4 0.00145 0.00000 0.00000 0.00630 0.00646 0.00791 D5 -0.00466 -0.00001 0.00000 0.00145 0.00127 -0.00339 D6 3.13848 0.00000 0.00000 -0.00356 -0.00352 3.13496 D7 3.13846 0.00000 0.00000 -0.00337 -0.00335 3.13512 D8 -0.00158 0.00001 0.00000 -0.00838 -0.00814 -0.00972 D9 0.01315 0.00003 0.00000 -0.00709 -0.00705 0.00610 D10 -3.12399 0.00001 0.00000 0.01185 0.01226 -3.11173 D11 -3.13289 0.00001 0.00000 -0.00626 -0.00631 -3.13920 D12 0.01316 0.00000 0.00000 0.01267 0.01300 0.02616 D13 -0.01829 -0.00003 0.00000 0.00812 0.00849 -0.00981 D14 3.11868 -0.00002 0.00000 -0.01008 -0.00985 3.10883 D15 3.11861 -0.00002 0.00000 -0.01176 -0.01153 3.10708 D16 -0.02761 -0.00001 0.00000 -0.02997 -0.02987 -0.05747 D17 -0.00700 -0.00001 0.00000 -0.01319 -0.01300 -0.02000 D18 3.13250 0.00000 0.00000 -0.02761 -0.02742 3.10509 D19 3.13937 -0.00002 0.00000 0.00696 0.00677 -3.13704 D20 -0.00431 -0.00002 0.00000 -0.00746 -0.00765 -0.01195 D21 0.01323 0.00002 0.00000 -0.00639 -0.00635 0.00688 D22 -3.13288 0.00001 0.00000 -0.00592 -0.00594 -3.13881 D23 -3.12398 0.00001 0.00000 0.01095 0.01134 -3.11264 D24 0.01310 0.00000 0.00000 0.01142 0.01175 0.02485 D25 -0.00432 -0.00002 0.00000 -0.00648 -0.00665 -0.01098 D26 3.13930 -0.00002 0.00000 0.00603 0.00585 -3.13804 D27 3.13256 -0.00001 0.00000 -0.02492 -0.02474 3.10781 D28 -0.00701 -0.00001 0.00000 -0.01241 -0.01224 -0.01925 D29 -0.00167 0.00000 0.00000 0.00117 0.00118 -0.00049 D30 3.13835 -0.00001 0.00000 0.00615 0.00623 -3.13860 D31 -3.13860 0.00001 0.00000 0.00116 0.00126 -3.13734 D32 0.00142 0.00000 0.00000 0.00614 0.00631 0.00774 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.178530 0.001800 NO RMS Displacement 0.055708 0.001200 NO Predicted change in Energy=-2.203865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323120 1.355787 0.001539 2 6 0 -1.424098 2.055053 0.009567 3 6 0 -2.719483 1.332012 -0.002096 4 6 0 -2.719438 -0.158355 -0.014510 5 6 0 -1.424109 -0.881626 -0.027598 6 6 0 -0.323125 -0.182387 -0.019880 7 1 0 -3.775280 3.205282 -0.021823 8 1 0 0.647640 1.812832 0.012408 9 1 0 -1.523760 3.123933 0.020389 10 6 0 -3.851236 2.048383 -0.029033 11 6 0 -3.851049 -0.874732 0.011681 12 1 0 -1.523832 -1.950505 -0.038686 13 1 0 0.647624 -0.639457 -0.031179 14 1 0 -4.892839 -0.400260 0.055764 15 1 0 -3.775076 -2.031810 0.003507 16 1 0 -4.893074 1.573894 -0.074741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.304297 0.000000 3 C 2.396483 1.483559 0.000000 4 C 2.834647 2.564695 1.490419 0.000000 5 C 2.493800 2.936914 2.564924 1.483633 0.000000 6 C 1.538323 2.493822 2.834828 2.396439 1.304285 7 H 3.916451 2.617646 2.150404 3.525466 4.714961 8 H 1.073026 2.085852 3.401311 3.901733 3.399095 9 H 2.137342 1.073570 2.154353 3.493462 4.007085 10 C 3.595584 2.427454 1.339693 2.480095 3.804720 11 C 4.173919 3.804436 2.479990 1.339562 2.427268 12 H 3.517796 4.007090 3.493685 2.154497 1.073578 13 H 2.219102 3.399129 3.901916 3.401300 2.085842 14 H 4.895812 4.250043 2.779855 2.187952 3.502963 15 H 4.836509 4.714827 3.525565 2.150472 2.617430 16 H 4.575792 3.503201 2.188215 2.780110 4.250355 6 7 8 9 10 6 C 0.000000 7 H 4.836701 0.000000 8 H 2.219083 4.637059 0.000000 9 H 3.517796 2.253385 2.536538 0.000000 10 C 4.174204 1.159413 4.505229 2.564449 0.000000 11 C 3.595356 4.080855 5.240344 4.626626 2.923398 12 H 2.137356 5.625961 4.345182 5.074781 4.626878 13 H 1.073031 5.860392 2.452677 4.345189 5.240633 14 H 4.575530 3.775566 5.966287 4.875642 2.662326 15 H 3.916233 5.237154 5.860186 5.625868 4.081033 16 H 4.896117 1.978305 5.546549 3.709980 1.145712 11 12 13 14 15 11 C 0.000000 12 H 2.564325 0.000000 13 H 4.505025 2.536557 0.000000 14 H 1.145598 3.709770 5.546306 0.000000 15 H 1.159599 2.253107 4.636823 1.978403 0.000000 16 H 2.662528 4.875908 5.966587 1.978463 3.775864 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 1.799937 0.769509 0.009562 2 6 0 0.698775 1.468498 0.016497 3 6 0 -0.596419 0.745102 0.005672 4 6 0 -0.595982 -0.745281 -0.004695 5 6 0 0.699538 -1.468230 -0.016634 6 6 0 1.800337 -0.768692 -0.009746 7 1 0 -1.652704 2.618066 -0.016753 8 1 0 2.770576 1.226823 0.019919 9 1 0 0.598832 2.537364 0.025840 10 6 0 -1.728356 1.461138 -0.022384 11 6 0 -1.727409 -1.461918 0.022345 12 1 0 0.600096 -2.537149 -0.026266 13 1 0 2.771208 -1.225524 -0.020301 14 1 0 -2.769329 -0.987659 0.065651 15 1 0 -1.651132 -2.618986 0.015769 16 1 0 -2.770065 0.986314 -0.067564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1127153 2.4433013 1.3690864 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 324.1739231416 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= 4.93D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000338 0.000019 -0.000126 Ang= 0.04 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.581948656 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0102 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 0.039888306 -0.057733025 -0.000516627 2 6 -0.055096526 -0.006399001 0.000974562 3 6 0.005909485 0.003503978 -0.002021203 4 6 0.006012727 -0.003509544 0.001877493 5 6 -0.055106007 0.006455263 -0.000811803 6 6 0.039907752 0.057725410 0.000508728 7 1 -0.007959762 -0.040248433 -0.000271689 8 1 0.008975591 0.005082813 -0.000292518 9 1 0.008045011 0.009597426 0.000232880 10 6 -0.031739173 0.032660480 -0.001706659 11 6 -0.031825153 -0.032811191 0.001567142 12 1 0.008034503 -0.009585668 -0.000239872 13 1 0.008975339 -0.005077543 0.000262864 14 1 0.031946293 -0.019508056 -0.001648927 15 1 -0.007968336 0.040329947 0.000315537 16 1 0.031999950 0.019517146 0.001770094 ------------------------------------------------------------------- Cartesian Forces: Max 0.057733025 RMS 0.023712630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046500232 RMS 0.014335182 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 ITU= 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98588. Iteration 1 RMS(Cart)= 0.06436177 RMS(Int)= 0.00240793 Iteration 2 RMS(Cart)= 0.00292847 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46476 0.04648 0.08925 0.00000 0.08925 2.55401 R2 2.90701 -0.04289 -0.16515 0.00000 -0.16516 2.74185 R3 2.02773 0.01028 0.02569 0.00000 0.02569 2.05342 R4 2.80352 -0.00161 -0.04097 0.00000 -0.04097 2.76255 R5 2.02875 0.00881 0.02590 0.00000 0.02590 2.05465 R6 2.81648 0.00886 0.01716 0.00000 0.01717 2.83366 R7 2.53165 0.01289 0.02451 0.00000 0.02451 2.55617 R8 2.80366 -0.00164 -0.04111 0.00000 -0.04111 2.76255 R9 2.53140 0.01305 0.02476 0.00000 0.02476 2.55616 R10 2.46474 0.04650 0.08927 0.00000 0.08927 2.55401 R11 2.02877 0.00880 0.02588 0.00000 0.02588 2.05465 R12 2.02774 0.01028 0.02568 0.00000 0.02568 2.05342 R13 2.19097 -0.04068 -0.13811 0.00000 -0.13811 2.05286 R14 2.16508 -0.03725 -0.11430 0.00000 -0.11430 2.05078 R15 2.16487 -0.03719 -0.11409 0.00000 -0.11409 2.05078 R16 2.19132 -0.04077 -0.13846 0.00000 -0.13846 2.05286 A1 2.13667 -0.00841 -0.03138 0.00000 -0.03139 2.10528 A2 2.13560 0.00342 -0.03659 0.00000 -0.03658 2.09901 A3 2.01091 0.00498 0.06795 0.00000 0.06796 2.07887 A4 2.06657 0.01560 0.06836 0.00000 0.06836 2.13493 A5 2.22964 -0.01683 -0.12726 0.00000 -0.12726 2.10238 A6 1.98697 0.00123 0.05876 0.00000 0.05876 2.04572 A7 2.07990 -0.00718 -0.03814 0.00000 -0.03812 2.04178 A8 2.06824 -0.00300 0.01151 0.00000 0.01150 2.07974 A9 2.13479 0.01019 0.02678 0.00000 0.02678 2.16157 A10 2.08011 -0.00724 -0.03835 0.00000 -0.03833 2.04178 A11 2.13480 0.01019 0.02677 0.00000 0.02677 2.16157 A12 2.06805 -0.00295 0.01170 0.00000 0.01169 2.07974 A13 2.06643 0.01563 0.06849 0.00000 0.06850 2.13492 A14 1.98707 0.00121 0.05866 0.00000 0.05865 2.04573 A15 2.22968 -0.01683 -0.12729 0.00000 -0.12730 2.10238 A16 2.13666 -0.00840 -0.03136 0.00000 -0.03137 2.10529 A17 2.01093 0.00498 0.06793 0.00000 0.06793 2.07887 A18 2.13559 0.00343 -0.03658 0.00000 -0.03658 2.09901 A19 2.06929 0.00450 0.03937 0.00000 0.03938 2.10866 A20 2.15022 0.00262 -0.00399 0.00000 -0.00399 2.14623 A21 2.06356 -0.00712 -0.03529 0.00000 -0.03529 2.02827 A22 2.15014 0.00264 -0.00391 0.00000 -0.00391 2.14623 A23 2.06933 0.00450 0.03933 0.00000 0.03933 2.10866 A24 2.06363 -0.00713 -0.03535 0.00000 -0.03535 2.02827 D1 0.00032 -0.00013 -0.00723 0.00000 -0.00723 -0.00692 D2 -3.13699 0.00003 0.00769 0.00000 0.00769 -3.12930 D3 -3.13797 -0.00029 -0.01749 0.00000 -0.01749 3.12773 D4 0.00791 -0.00014 -0.00256 0.00000 -0.00256 0.00535 D5 -0.00339 -0.00009 -0.01589 0.00000 -0.01587 -0.01926 D6 3.13496 0.00006 -0.00571 0.00000 -0.00570 3.12925 D7 3.13512 0.00006 -0.00592 0.00000 -0.00592 3.12920 D8 -0.00972 0.00022 0.00425 0.00000 0.00425 -0.00547 D9 0.00610 0.00054 0.04903 0.00000 0.04901 0.05511 D10 -3.11173 -0.00003 0.03969 0.00000 0.03967 -3.07206 D11 -3.13920 0.00035 0.03409 0.00000 0.03409 -3.10510 D12 0.02616 -0.00021 0.02476 0.00000 0.02476 0.05092 D13 -0.00981 -0.00063 -0.06666 0.00000 -0.06668 -0.07649 D14 3.10883 -0.00029 -0.05895 0.00000 -0.05896 3.04987 D15 3.10708 -0.00024 -0.05713 0.00000 -0.05714 3.04993 D16 -0.05747 0.00010 -0.04941 0.00000 -0.04942 -0.10689 D17 -0.02000 0.00000 -0.00634 0.00000 -0.00634 -0.02634 D18 3.10509 0.00046 0.00305 0.00000 0.00305 3.10813 D19 -3.13704 -0.00033 -0.01541 0.00000 -0.01541 3.13073 D20 -0.01195 0.00013 -0.00603 0.00000 -0.00603 -0.01798 D21 0.00688 0.00050 0.04835 0.00000 0.04833 0.05521 D22 -3.13881 0.00033 0.03371 0.00000 0.03371 -3.10510 D23 -3.11264 0.00000 0.04077 0.00000 0.04075 -3.07189 D24 0.02485 -0.00017 0.02613 0.00000 0.02613 0.05098 D25 -0.01098 0.00009 -0.00705 0.00000 -0.00705 -0.01803 D26 -3.13804 -0.00029 -0.01446 0.00000 -0.01446 3.13069 D27 3.10781 0.00037 0.00020 0.00000 0.00020 3.10802 D28 -0.01925 -0.00001 -0.00720 0.00000 -0.00720 -0.02645 D29 -0.00049 -0.00009 -0.00653 0.00000 -0.00653 -0.00702 D30 -3.13860 -0.00025 -0.01702 0.00000 -0.01701 3.12757 D31 -3.13734 0.00004 0.00803 0.00000 0.00803 -3.12930 D32 0.00774 -0.00013 -0.00245 0.00000 -0.00245 0.00529 Item Value Threshold Converged? Maximum Force 0.046500 0.000450 NO RMS Force 0.014335 0.000300 NO Maximum Displacement 0.167910 0.001800 NO RMS Displacement 0.064696 0.001200 NO Predicted change in Energy=-7.438878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290746 1.311587 0.020848 2 6 0 -1.453714 1.999939 0.038079 3 6 0 -2.755483 1.336510 -0.010448 4 6 0 -2.755488 -0.162994 -0.007676 5 6 0 -1.453733 -0.826438 -0.056319 6 6 0 -0.290757 -0.138102 -0.039069 7 1 0 -3.820486 3.174622 -0.060594 8 1 0 0.658619 1.839655 0.045306 9 1 0 -1.450475 3.086693 0.071496 10 6 0 -3.877284 2.089838 -0.071768 11 6 0 -3.877282 -0.916316 0.053817 12 1 0 -1.450509 -1.913194 -0.089739 13 1 0 0.658601 -0.666186 -0.063461 14 1 0 -4.872500 -0.489114 0.122785 15 1 0 -3.820496 -2.001100 0.042593 16 1 0 -4.872519 1.662645 -0.140537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351525 0.000000 3 C 2.465061 1.461881 0.000000 4 C 2.872308 2.524874 1.499507 0.000000 5 C 2.435086 2.827953 2.524877 1.461879 0.000000 6 C 1.450926 2.435085 2.872312 2.465057 1.351525 7 H 3.992067 2.644093 2.124948 3.503813 4.648658 8 H 1.086622 2.118418 3.451428 3.958476 3.403000 9 H 2.120976 1.087273 2.184697 3.502827 3.915220 10 C 3.671173 2.427724 1.352665 2.517497 3.791900 11 C 4.222307 3.791895 2.517496 1.352663 2.427714 12 H 3.428773 3.915221 3.502830 2.184697 1.087274 13 H 2.195439 3.403000 3.958481 3.451422 2.118416 14 H 4.923960 4.229735 2.798645 2.145953 3.440034 15 H 4.840816 4.648654 3.503813 2.124948 2.644084 16 H 4.598035 3.440044 2.145956 2.798648 4.229743 6 7 8 9 10 6 C 0.000000 7 H 4.840826 0.000000 8 H 2.195439 4.675012 0.000000 9 H 3.428772 2.375317 2.450320 0.000000 10 C 4.222318 1.086327 4.544306 2.627479 0.000000 11 C 3.671159 4.092932 5.307527 4.681216 3.008776 12 H 2.120977 5.612799 4.307032 5.002486 4.681221 13 H 1.086622 5.900342 2.508200 4.307032 5.307541 14 H 4.598019 3.816193 6.001870 4.949675 2.771155 15 H 3.992054 5.176751 5.900328 5.612796 4.092931 16 H 4.923975 1.843703 5.537089 3.712581 1.085226 11 12 13 14 15 11 C 0.000000 12 H 2.627470 0.000000 13 H 4.544288 2.450319 0.000000 14 H 1.085226 3.712572 5.537068 0.000000 15 H 1.086328 2.375305 4.674992 1.843704 0.000000 16 H 2.771156 4.949682 6.001890 2.167811 3.816191 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 1.843114 0.724825 0.030701 2 6 0 0.680137 1.413146 0.048574 3 6 0 -0.621622 0.749751 -0.000664 4 6 0 -0.621610 -0.749755 0.000613 5 6 0 0.680155 -1.413135 -0.048642 6 6 0 1.843123 -0.724803 -0.030661 7 1 0 -1.686645 2.587900 -0.049018 8 1 0 2.792472 1.252880 0.055721 9 1 0 0.683362 2.499867 0.083074 10 6 0 -1.743430 1.503127 -0.061276 11 6 0 -1.743397 -1.503151 0.061312 12 1 0 0.683393 -2.499857 -0.083145 13 1 0 2.792487 -1.252852 -0.055544 14 1 0 -2.738623 -1.076030 0.130668 15 1 0 -1.686598 -2.587923 0.049009 16 1 0 -2.738657 1.075990 -0.130509 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1571318 2.3775885 1.3578990 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 323.8537571523 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= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000735 0.000001 0.000123 Ang= -0.09 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605962452 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000088535 0.000221568 -0.000033863 2 6 0.000527504 -0.000246230 0.000020116 3 6 -0.000174962 -0.000022282 0.000080627 4 6 -0.000175146 0.000022537 -0.000079515 5 6 0.000529273 0.000246401 -0.000017809 6 6 -0.000088203 -0.000222285 0.000035835 7 1 0.000329329 -0.000234803 0.000047762 8 1 0.000138955 -0.000141673 0.000009713 9 1 -0.000269417 -0.000006414 0.000004717 10 6 -0.000712510 -0.000091949 -0.000109597 11 6 -0.000715009 0.000091500 0.000108108 12 1 -0.000269431 0.000007030 -0.000004432 13 1 0.000139276 0.000141883 -0.000013511 14 1 0.000249610 -0.000149531 0.000058408 15 1 0.000329400 0.000235020 -0.000045915 16 1 0.000249865 0.000149229 -0.000060641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715009 RMS 0.000235594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497522 RMS 0.000165371 Search for a local minimum. Step number 11 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 3 4 5 6 7 9 10 8 11 ITU= 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02583 0.00000 0.01456 0.01572 0.01814 Eigenvalues --- 0.01842 0.01983 0.02051 0.02175 0.02421 Eigenvalues --- 0.02558 0.02836 0.02836 0.02871 0.09823 Eigenvalues --- 0.13913 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16143 0.20318 0.22000 0.24411 0.24998 Eigenvalues --- 0.27610 0.30739 0.32964 0.34036 0.34810 Eigenvalues --- 0.34837 0.34965 0.34989 0.35442 0.35995 Eigenvalues --- 0.36059 0.36102 0.39496 0.52644 0.53129 Eigenvalues --- 0.56419 0.56548 RFO step: Lambda=-2.58938557D-02 EMin=-2.58322692D-02 I= 1 Eig= -2.58D-02 Dot1= 5.52D-04 I= 1 Stepn= 4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.52D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= 5.86D-06. Quartic linear search produced a step of -0.00583. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09206738 RMS(Int)= 0.00929634 Iteration 2 RMS(Cart)= 0.00947262 RMS(Int)= 0.00017379 Iteration 3 RMS(Cart)= 0.00004711 RMS(Int)= 0.00016974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55401 -0.00003 0.00001 -0.02499 -0.02501 2.52901 R2 2.74185 -0.00007 -0.00001 0.01897 0.01892 2.76077 R3 2.05342 0.00005 0.00000 0.00460 0.00460 2.05802 R4 2.76255 0.00023 0.00000 0.02882 0.02883 2.79138 R5 2.05465 -0.00001 0.00000 0.00853 0.00854 2.06319 R6 2.83366 -0.00030 0.00000 -0.06879 -0.06873 2.76492 R7 2.55617 0.00002 0.00000 0.01062 0.01062 2.56679 R8 2.76255 0.00023 0.00000 0.02912 0.02912 2.79167 R9 2.55616 0.00002 0.00000 0.01080 0.01080 2.56696 R10 2.55401 -0.00003 0.00001 -0.02502 -0.02504 2.52898 R11 2.05465 -0.00001 0.00000 0.00846 0.00846 2.06311 R12 2.05342 0.00005 0.00000 0.00463 0.00463 2.05805 R13 2.05286 -0.00022 -0.00001 -0.02399 -0.02400 2.02886 R14 2.05078 -0.00028 -0.00001 -0.06177 -0.06178 1.98900 R15 2.05078 -0.00028 -0.00001 -0.06181 -0.06182 1.98896 R16 2.05286 -0.00022 -0.00001 -0.02398 -0.02400 2.02887 A1 2.10528 -0.00011 0.00000 -0.02299 -0.02310 2.08219 A2 2.09901 0.00025 0.00000 0.04931 0.04936 2.14837 A3 2.07887 -0.00014 0.00001 -0.02635 -0.02630 2.05257 A4 2.13493 0.00021 0.00001 0.03586 0.03579 2.17072 A5 2.10238 0.00017 -0.00001 0.05541 0.05540 2.15778 A6 2.04572 -0.00038 0.00000 -0.09144 -0.09141 1.95432 A7 2.04178 -0.00010 0.00000 -0.01354 -0.01349 2.02829 A8 2.07974 -0.00006 0.00000 -0.01562 -0.01565 2.06409 A9 2.16157 0.00016 0.00000 0.02911 0.02909 2.19065 A10 2.04178 -0.00010 0.00000 -0.01383 -0.01378 2.02800 A11 2.16157 0.00016 0.00000 0.02903 0.02901 2.19058 A12 2.07974 -0.00006 0.00000 -0.01525 -0.01529 2.06445 A13 2.13492 0.00021 0.00001 0.03602 0.03596 2.17088 A14 2.04573 -0.00038 0.00000 -0.09150 -0.09146 1.95426 A15 2.10238 0.00017 -0.00001 0.05536 0.05536 2.15774 A16 2.10529 -0.00011 0.00000 -0.02308 -0.02319 2.08210 A17 2.07887 -0.00014 0.00001 -0.02638 -0.02632 2.05255 A18 2.09901 0.00025 0.00000 0.04944 0.04949 2.14850 A19 2.10866 -0.00050 0.00000 -0.20326 -0.20333 1.90533 A20 2.14623 0.00029 0.00000 0.06200 0.06192 2.20815 A21 2.02827 0.00021 0.00000 0.14113 0.14104 2.16932 A22 2.14623 0.00029 0.00000 0.06218 0.06209 2.20832 A23 2.10866 -0.00050 0.00000 -0.20337 -0.20345 1.90521 A24 2.02827 0.00021 0.00000 0.14105 0.14095 2.16923 D1 -0.00692 0.00000 0.00000 -0.00454 -0.00451 -0.01142 D2 -3.12930 0.00002 0.00000 0.00724 0.00775 -3.12154 D3 3.12773 -0.00001 0.00000 -0.00916 -0.00934 3.11839 D4 0.00535 0.00002 0.00000 0.00262 0.00292 0.00827 D5 -0.01926 -0.00001 0.00000 -0.00516 -0.00509 -0.02435 D6 3.12925 -0.00001 0.00000 -0.00273 -0.00266 3.12659 D7 3.12920 -0.00001 0.00000 -0.00089 -0.00082 3.12838 D8 -0.00547 -0.00001 0.00000 0.00154 0.00161 -0.00386 D9 0.05511 0.00003 0.00000 0.02036 0.02053 0.07564 D10 -3.07206 0.00006 0.00000 0.02372 0.02387 -3.04819 D11 -3.10510 0.00001 0.00000 0.01043 0.01089 -3.09421 D12 0.05092 0.00004 0.00000 0.01379 0.01423 0.06515 D13 -0.07649 -0.00003 -0.00001 -0.02358 -0.02310 -0.09959 D14 3.04987 -0.00006 0.00000 -0.02780 -0.02745 3.02242 D15 3.04993 -0.00006 0.00000 -0.02754 -0.02715 3.02278 D16 -0.10689 -0.00009 0.00000 -0.03176 -0.03150 -0.13840 D17 -0.02634 -0.00004 0.00000 -0.00397 -0.00402 -0.03035 D18 3.10813 -0.00008 0.00000 -0.02604 -0.02609 3.08204 D19 3.13073 -0.00001 0.00000 0.00004 0.00009 3.13082 D20 -0.01798 -0.00005 0.00000 -0.02203 -0.02198 -0.03996 D21 0.05521 0.00003 0.00000 0.01716 0.01733 0.07255 D22 -3.10510 0.00001 0.00000 0.01033 0.01067 -3.09443 D23 -3.07189 0.00006 0.00000 0.02077 0.02095 -3.05094 D24 0.05098 0.00004 0.00000 0.01394 0.01428 0.06527 D25 -0.01803 -0.00005 0.00000 -0.02152 -0.02145 -0.03948 D26 3.13069 -0.00001 0.00000 0.00206 0.00212 3.13281 D27 3.10802 -0.00008 0.00000 -0.02580 -0.02586 3.08215 D28 -0.02645 -0.00004 0.00000 -0.00223 -0.00229 -0.02874 D29 -0.00702 0.00000 0.00000 -0.00124 -0.00124 -0.00826 D30 3.12757 0.00000 0.00000 -0.00400 -0.00413 3.12344 D31 -3.12930 0.00002 0.00000 0.00735 0.00772 -3.12158 D32 0.00529 0.00002 0.00000 0.00459 0.00484 0.01012 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.420027 0.001800 NO RMS Displacement 0.092264 0.001200 NO Predicted change in Energy=-3.015391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305479 1.316199 0.029896 2 6 0 -1.472527 1.970842 0.051548 3 6 0 -2.796131 1.318206 -0.012259 4 6 0 -2.796257 -0.144912 -0.005530 5 6 0 -1.472359 -0.797458 -0.067659 6 6 0 -0.305379 -0.142665 -0.047922 7 1 0 -3.598217 3.137277 -0.065652 8 1 0 0.659581 1.820151 0.056986 9 1 0 -1.554934 3.058824 0.090396 10 6 0 -3.898974 2.106994 -0.092841 11 6 0 -3.899442 -0.933482 0.074045 12 1 0 -1.554637 -1.885416 -0.106402 13 1 0 0.659768 -0.646299 -0.078313 14 1 0 -4.895589 -0.608884 0.174603 15 1 0 -3.598642 -1.963811 0.049139 16 1 0 -4.895036 1.782479 -0.194724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338292 0.000000 3 C 2.491010 1.477137 0.000000 4 C 2.887919 2.496384 1.463134 0.000000 5 C 2.416334 2.770865 2.496293 1.477289 0.000000 6 C 1.460938 2.416410 2.887778 2.491240 1.338277 7 H 3.763985 2.427523 1.988771 3.379278 4.472294 8 H 1.089056 2.137433 3.492662 3.975953 3.378251 9 H 2.145120 1.091791 2.140294 3.437152 3.860403 10 C 3.681525 2.434549 1.358286 2.508922 3.784829 11 C 4.240234 3.784906 2.508952 1.358378 2.435018 12 H 3.439376 3.860364 3.437058 2.140362 1.091752 13 H 2.189705 3.378309 3.975787 3.492964 2.137505 14 H 4.979558 4.288063 2.855927 2.157525 3.436969 15 H 4.647984 4.472344 3.379265 1.988769 2.427983 16 H 4.618647 3.436524 2.157369 2.855784 4.287999 6 7 8 9 10 6 C 0.000000 7 H 4.647700 0.000000 8 H 2.189703 4.458554 0.000000 9 H 3.439485 2.050735 2.537618 0.000000 10 C 4.239918 1.073628 4.570027 2.536549 0.000000 11 C 3.682058 4.084278 5.326112 4.629848 3.045052 12 H 2.145051 5.422668 4.319801 4.948155 4.629842 13 H 1.089072 5.696143 2.470158 4.319873 5.325688 14 H 4.619189 3.971728 6.064154 4.961769 2.905299 15 H 3.764515 5.102380 5.696568 5.422666 4.084337 16 H 4.979225 1.879861 5.560445 3.587009 1.052535 11 12 13 14 15 11 C 0.000000 12 H 2.537095 0.000000 13 H 4.570785 2.537673 0.000000 14 H 1.052514 3.587542 5.561237 0.000000 15 H 1.073629 2.051413 4.459387 1.879798 0.000000 16 H 2.905148 4.961806 6.063691 2.419715 3.971750 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 1.845668 0.729026 0.040980 2 6 0 0.678735 1.383798 0.064821 3 6 0 -0.644987 0.731599 -0.000968 4 6 0 -0.645366 -0.731534 0.001079 5 6 0 0.678415 -1.384106 -0.063246 6 6 0 1.845509 -0.729581 -0.041507 7 1 0 -1.446763 2.550969 -0.048473 8 1 0 2.810817 1.232723 0.069605 9 1 0 0.596519 2.471665 0.107159 10 6 0 -1.747700 1.520830 -0.078935 11 6 0 -1.748680 -1.520164 0.078218 12 1 0 0.595946 -2.471920 -0.105464 13 1 0 2.810567 -1.233282 -0.073588 14 1 0 -2.744763 -1.195718 0.179895 15 1 0 -1.448060 -2.550460 0.049990 16 1 0 -2.743826 1.196815 -0.181776 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1818284 2.3777037 1.3636803 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 324.9300811138 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= 4.58D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000775 0.000003 0.000095 Ang= -0.09 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) = -309.592843032 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0094 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 0.008602957 -0.011360320 -0.000798893 2 6 -0.021859771 0.015535720 0.000011729 3 6 0.001987383 0.003281078 0.000053388 4 6 0.002019213 -0.003293803 0.000061139 5 6 -0.021973812 -0.015551912 -0.000181126 6 6 0.008590465 0.011402649 0.000692630 7 1 -0.017942951 0.015063066 -0.001268365 8 1 -0.003614190 0.002677914 0.000250824 9 1 0.008953559 -0.001277763 0.000356187 10 6 0.045446447 0.001080798 0.003280397 11 6 0.045594523 -0.001077251 -0.003162543 12 1 0.008944862 0.001248761 -0.000358269 13 1 -0.003629945 -0.002686571 -0.000109651 14 1 -0.021592025 0.005011498 0.001597029 15 1 -0.017943584 -0.015065003 0.001209763 16 1 -0.021583132 -0.004988860 -0.001634241 ------------------------------------------------------------------- Cartesian Forces: Max 0.045594523 RMS 0.013182514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027808682 RMS 0.008207200 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 12 11 ITU= 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97867. Iteration 1 RMS(Cart)= 0.08714091 RMS(Int)= 0.00851125 Iteration 2 RMS(Cart)= 0.00956394 RMS(Int)= 0.00007382 Iteration 3 RMS(Cart)= 0.00009756 RMS(Int)= 0.00000354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52901 0.00891 0.02447 0.00000 0.02447 2.55348 R2 2.76077 0.00063 -0.01852 0.00000 -0.01852 2.74226 R3 2.05802 -0.00196 -0.00450 0.00000 -0.00450 2.05352 R4 2.79138 -0.00492 -0.02821 0.00000 -0.02821 2.76317 R5 2.06319 -0.00194 -0.00835 0.00000 -0.00835 2.05483 R6 2.76492 0.01935 0.06727 0.00000 0.06727 2.83219 R7 2.56679 0.00165 -0.01040 0.00000 -0.01040 2.55639 R8 2.79167 -0.00502 -0.02850 0.00000 -0.02850 2.76317 R9 2.56696 0.00152 -0.01057 0.00000 -0.01057 2.55639 R10 2.52898 0.00892 0.02450 0.00000 0.02450 2.55348 R11 2.06311 -0.00191 -0.00828 0.00000 -0.00828 2.05483 R12 2.05805 -0.00197 -0.00453 0.00000 -0.00453 2.05352 R13 2.02886 0.00940 0.02349 0.00000 0.02349 2.05235 R14 1.98900 0.02212 0.06046 0.00000 0.06046 2.04946 R15 1.98896 0.02213 0.06050 0.00000 0.06050 2.04946 R16 2.02887 0.00940 0.02348 0.00000 0.02348 2.05235 A1 2.08219 0.00486 0.02261 0.00000 0.02261 2.10479 A2 2.14837 -0.00660 -0.04831 0.00000 -0.04831 2.10006 A3 2.05257 0.00175 0.02574 0.00000 0.02574 2.07831 A4 2.17072 -0.00803 -0.03503 0.00000 -0.03503 2.13569 A5 2.15778 -0.00509 -0.05422 0.00000 -0.05422 2.10356 A6 1.95432 0.01313 0.08946 0.00000 0.08946 2.04378 A7 2.02829 0.00314 0.01320 0.00000 0.01320 2.04149 A8 2.06409 0.00225 0.01532 0.00000 0.01532 2.07941 A9 2.19065 -0.00539 -0.02847 0.00000 -0.02847 2.16219 A10 2.02800 0.00321 0.01349 0.00000 0.01348 2.04149 A11 2.19058 -0.00536 -0.02839 0.00000 -0.02839 2.16219 A12 2.06445 0.00215 0.01496 0.00000 0.01496 2.07941 A13 2.17088 -0.00806 -0.03519 0.00000 -0.03519 2.13569 A14 1.95426 0.01313 0.08951 0.00000 0.08951 2.04378 A15 2.15774 -0.00507 -0.05418 0.00000 -0.05418 2.10356 A16 2.08210 0.00489 0.02270 0.00000 0.02270 2.10479 A17 2.05255 0.00174 0.02576 0.00000 0.02576 2.07831 A18 2.14850 -0.00663 -0.04843 0.00000 -0.04844 2.10006 A19 1.90533 0.02780 0.19900 0.00000 0.19900 2.10433 A20 2.20815 -0.01195 -0.06060 0.00000 -0.06059 2.14755 A21 2.16932 -0.01582 -0.13804 0.00000 -0.13804 2.03128 A22 2.20832 -0.01197 -0.06076 0.00000 -0.06076 2.14755 A23 1.90521 0.02781 0.19911 0.00000 0.19912 2.10433 A24 2.16923 -0.01581 -0.13795 0.00000 -0.13795 2.03128 D1 -0.01142 -0.00002 0.00441 0.00000 0.00441 -0.00701 D2 -3.12154 -0.00043 -0.00759 0.00000 -0.00760 -3.12915 D3 3.11839 0.00018 0.00914 0.00000 0.00915 3.12754 D4 0.00827 -0.00023 -0.00286 0.00000 -0.00287 0.00540 D5 -0.02435 0.00002 0.00498 0.00000 0.00498 -0.01937 D6 3.12659 -0.00006 0.00261 0.00000 0.00260 3.12920 D7 3.12838 -0.00012 0.00080 0.00000 0.00080 3.12918 D8 -0.00386 -0.00020 -0.00157 0.00000 -0.00157 -0.00544 D9 0.07564 -0.00027 -0.02009 0.00000 -0.02009 0.05554 D10 -3.04819 -0.00030 -0.02336 0.00000 -0.02336 -3.07155 D11 -3.09421 -0.00015 -0.01066 0.00000 -0.01067 -3.10488 D12 0.06515 -0.00018 -0.01393 0.00000 -0.01394 0.05121 D13 -0.09959 -0.00033 0.02260 0.00000 0.02259 -0.07699 D14 3.02242 -0.00018 0.02686 0.00000 0.02685 3.04927 D15 3.02278 -0.00021 0.02657 0.00000 0.02657 3.04935 D16 -0.13840 -0.00005 0.03083 0.00000 0.03083 -0.10757 D17 -0.03035 -0.00018 0.00393 0.00000 0.00393 -0.02642 D18 3.08204 0.00069 0.02553 0.00000 0.02553 3.10758 D19 3.13082 -0.00031 -0.00009 0.00000 -0.00009 3.13073 D20 -0.03996 0.00056 0.02152 0.00000 0.02151 -0.01845 D21 0.07255 -0.00020 -0.01697 0.00000 -0.01697 0.05558 D22 -3.09443 -0.00014 -0.01044 0.00000 -0.01045 -3.10488 D23 -3.05094 -0.00025 -0.02050 0.00000 -0.02051 -3.07145 D24 0.06527 -0.00019 -0.01398 0.00000 -0.01399 0.05128 D25 -0.03948 0.00056 0.02100 0.00000 0.02100 -0.01849 D26 3.13281 -0.00038 -0.00207 0.00000 -0.00207 3.13073 D27 3.08215 0.00073 0.02531 0.00000 0.02531 3.10747 D28 -0.02874 -0.00021 0.00224 0.00000 0.00224 -0.02650 D29 -0.00826 -0.00009 0.00121 0.00000 0.00121 -0.00705 D30 3.12344 0.00004 0.00404 0.00000 0.00404 3.12748 D31 -3.12158 -0.00040 -0.00756 0.00000 -0.00757 -3.12915 D32 0.01012 -0.00027 -0.00473 0.00000 -0.00474 0.00539 Item Value Threshold Converged? Maximum Force 0.027809 0.000450 NO RMS Force 0.008207 0.000300 NO Maximum Displacement 0.410830 0.001800 NO RMS Displacement 0.090283 0.001200 NO Predicted change in Energy=-3.948837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291053 1.311686 0.021041 2 6 0 -1.454116 1.999321 0.038378 3 6 0 -2.756353 1.336119 -0.010480 4 6 0 -2.756361 -0.162608 -0.007634 5 6 0 -1.454131 -0.825822 -0.056571 6 6 0 -0.291061 -0.138200 -0.039260 7 1 0 -3.815619 3.174427 -0.060762 8 1 0 0.658654 1.839244 0.045563 9 1 0 -1.452695 3.086172 0.071925 10 6 0 -3.877765 2.090210 -0.072212 11 6 0 -3.877772 -0.916688 0.054246 12 1 0 -1.452722 -1.912673 -0.090119 13 1 0 0.658640 -0.665768 -0.063789 14 1 0 -4.873128 -0.491700 0.123924 15 1 0 -3.815638 -2.000905 0.042786 16 1 0 -4.873136 1.665232 -0.141724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351243 0.000000 3 C 2.465624 1.462206 0.000000 4 C 2.872649 2.524261 1.498730 0.000000 5 C 2.434691 2.826738 2.524262 1.462207 0.000000 6 C 1.451140 2.434691 2.872650 2.465624 1.351243 7 H 3.987363 2.639584 2.122250 3.501521 4.645281 8 H 1.086674 2.118838 3.452326 3.958859 3.402480 9 H 2.121509 1.087369 2.183804 3.501492 3.914104 10 C 3.671417 2.427873 1.352785 2.517321 3.791766 11 C 4.222713 3.791763 2.517321 1.352785 2.427874 12 H 3.429042 3.914104 3.501492 2.183805 1.087369 13 H 2.195322 3.402481 3.958861 3.452326 2.118838 14 H 4.925261 4.231093 2.799950 2.146232 3.440022 15 H 4.836986 4.645279 3.501522 2.122250 2.639585 16 H 4.598584 3.440022 2.146231 2.799949 4.231099 6 7 8 9 10 6 C 0.000000 7 H 4.836990 0.000000 8 H 2.195322 4.670454 0.000000 9 H 3.429042 2.368291 2.452207 0.000000 10 C 4.222718 1.086057 4.544882 2.625581 0.000000 11 C 3.671414 4.093202 5.307955 4.680191 3.009555 12 H 2.121509 5.609164 4.307343 5.001470 4.680195 13 H 1.086674 5.896279 2.507397 4.307343 5.307962 14 H 4.598579 3.820068 6.003337 4.950074 2.774072 15 H 3.987361 5.176367 5.896274 5.609162 4.093202 16 H 4.925270 1.844605 5.537695 3.710004 1.084529 11 12 13 14 15 11 C 0.000000 12 H 2.625584 0.000000 13 H 4.544879 2.452207 0.000000 14 H 1.084529 3.710007 5.537688 0.000000 15 H 1.086057 2.368295 4.670452 1.844605 0.000000 16 H 2.774069 4.950080 6.003348 2.173229 3.820066 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 1.843178 0.724917 0.030916 2 6 0 0.680109 1.412524 0.048926 3 6 0 -0.622122 0.749363 -0.000668 4 6 0 -0.622117 -0.749367 0.000622 5 6 0 0.680120 -1.412519 -0.048957 6 6 0 1.843184 -0.724906 -0.030890 7 1 0 -1.681401 2.587713 -0.049079 8 1 0 2.792880 1.252457 0.056020 9 1 0 0.681519 2.499339 0.083601 10 6 0 -1.743537 1.503508 -0.061658 11 6 0 -1.743524 -1.503519 0.061678 12 1 0 0.681539 -2.499334 -0.083634 13 1 0 2.792890 -1.252440 -0.055933 14 1 0 -2.738886 -1.078613 0.131762 15 1 0 -1.681381 -2.587724 0.049095 16 1 0 -2.738903 1.078594 -0.131647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1575386 2.3775947 1.3579987 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 323.8725287951 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= 4.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000761 -0.000003 -0.000094 Ang= 0.09 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605968309 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 0.000083291 -0.000029850 -0.000047231 2 6 0.000046476 0.000100636 0.000020051 3 6 -0.000111025 0.000032238 0.000084132 4 6 -0.000110457 -0.000032386 -0.000080085 5 6 0.000045661 -0.000100674 -0.000021696 6 6 0.000083293 0.000030015 0.000047347 7 1 -0.000078767 -0.000012898 0.000027529 8 1 0.000055589 -0.000081170 0.000013961 9 1 -0.000087056 -0.000049846 0.000009517 10 6 0.000251307 0.000008494 -0.000067190 11 6 0.000251859 -0.000008848 0.000067101 12 1 -0.000087142 0.000049807 -0.000009299 13 1 0.000055538 0.000081237 -0.000014843 14 1 -0.000160055 -0.000017326 0.000071317 15 1 -0.000078729 0.000013063 -0.000026808 16 1 -0.000159781 0.000017508 -0.000073803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251859 RMS 0.000083912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146921 RMS 0.000060871 Search for a local minimum. Step number 13 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 3 4 5 6 7 9 10 8 12 11 13 ITU= 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02085 0.00000 0.01456 0.01589 0.01825 Eigenvalues --- 0.01843 0.01984 0.02054 0.02180 0.02421 Eigenvalues --- 0.02553 0.02836 0.02836 0.02874 0.11962 Eigenvalues --- 0.14635 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16164 0.20583 0.22000 0.24411 0.24998 Eigenvalues --- 0.25370 0.28364 0.31982 0.34034 0.34724 Eigenvalues --- 0.34810 0.34952 0.34965 0.35157 0.35995 Eigenvalues --- 0.36056 0.36060 0.39091 0.53127 0.54509 Eigenvalues --- 0.56419 0.56726 RFO step: Lambda=-2.08559671D-02 EMin=-2.08488592D-02 I= 1 Eig= -2.08D-02 Dot1= -1.68D-04 I= 1 Stepn= -4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.68D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= -3.02D-05. Quartic linear search produced a step of -0.00456. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09399193 RMS(Int)= 0.00539827 Iteration 2 RMS(Cart)= 0.00679055 RMS(Int)= 0.00035447 Iteration 3 RMS(Cart)= 0.00006386 RMS(Int)= 0.00035090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55348 0.00015 0.00000 -0.02668 -0.02673 2.52675 R2 2.74226 -0.00006 0.00000 0.03988 0.03977 2.78203 R3 2.05352 0.00001 0.00000 -0.00711 -0.00711 2.04641 R4 2.76317 0.00009 0.00000 0.05637 0.05640 2.81957 R5 2.05483 -0.00005 0.00000 -0.04488 -0.04488 2.00995 R6 2.83219 0.00004 0.00001 0.02038 0.02054 2.85273 R7 2.55639 0.00000 0.00000 -0.01801 -0.01801 2.53839 R8 2.76317 0.00009 0.00000 0.05626 0.05629 2.81946 R9 2.55639 0.00000 0.00000 -0.01817 -0.01818 2.53822 R10 2.55348 0.00015 0.00000 -0.02665 -0.02671 2.52677 R11 2.05483 -0.00005 0.00000 -0.04494 -0.04494 2.00989 R12 2.05352 0.00001 0.00000 -0.00709 -0.00709 2.04643 R13 2.05235 -0.00002 0.00000 0.05911 0.05912 2.11147 R14 2.04946 0.00014 0.00001 0.11778 0.11779 2.16725 R15 2.04946 0.00014 0.00001 0.11771 0.11772 2.16718 R16 2.05235 -0.00002 0.00000 0.05920 0.05921 2.11156 A1 2.10479 -0.00001 0.00000 -0.01158 -0.01188 2.09292 A2 2.10006 0.00010 0.00000 0.09624 0.09638 2.19645 A3 2.07831 -0.00010 0.00000 -0.08465 -0.08450 1.99380 A4 2.13569 0.00002 0.00000 0.03322 0.03302 2.16871 A5 2.10356 0.00008 -0.00001 0.06802 0.06805 2.17161 A6 2.04378 -0.00010 0.00001 -0.10145 -0.10135 1.94242 A7 2.04149 -0.00002 0.00000 -0.02296 -0.02284 2.01865 A8 2.07941 -0.00002 0.00000 -0.03448 -0.03456 2.04485 A9 2.16219 0.00003 0.00000 0.05756 0.05748 2.21967 A10 2.04149 -0.00002 0.00000 -0.02299 -0.02286 2.01863 A11 2.16219 0.00003 0.00000 0.05754 0.05747 2.21965 A12 2.07941 -0.00002 0.00000 -0.03445 -0.03453 2.04488 A13 2.13569 0.00002 0.00000 0.03326 0.03306 2.16876 A14 2.04378 -0.00010 0.00001 -0.10152 -0.10143 1.94235 A15 2.10356 0.00008 -0.00001 0.06805 0.06808 2.17164 A16 2.10479 -0.00001 0.00000 -0.01158 -0.01187 2.09293 A17 2.07831 -0.00010 0.00000 -0.08470 -0.08455 1.99376 A18 2.10006 0.00010 0.00000 0.09627 0.09641 2.19648 A19 2.10433 0.00005 0.00002 0.01127 0.01127 2.11560 A20 2.14755 0.00006 -0.00001 0.11192 0.11190 2.25945 A21 2.03128 -0.00011 -0.00001 -0.12312 -0.12315 1.90814 A22 2.14755 0.00006 -0.00001 0.11184 0.11182 2.25938 A23 2.10433 0.00005 0.00002 0.01130 0.01130 2.11563 A24 2.03128 -0.00011 -0.00001 -0.12307 -0.12310 1.90818 D1 -0.00701 0.00000 0.00000 -0.00369 -0.00374 -0.01075 D2 -3.12915 0.00001 0.00000 0.01068 0.01147 -3.11768 D3 3.12754 0.00000 0.00000 -0.00360 -0.00387 3.12366 D4 0.00540 0.00001 0.00000 0.01077 0.01134 0.01674 D5 -0.01937 -0.00001 0.00000 -0.01131 -0.01145 -0.03082 D6 3.12920 -0.00001 0.00000 -0.01112 -0.01110 3.11809 D7 3.12918 -0.00001 0.00000 -0.01212 -0.01203 3.11715 D8 -0.00544 -0.00001 0.00000 -0.01192 -0.01168 -0.01712 D9 0.05554 0.00003 0.00000 0.03049 0.03068 0.08622 D10 -3.07155 0.00005 0.00000 0.02114 0.02184 -3.04971 D11 -3.10488 0.00001 0.00000 0.01831 0.01882 -3.08606 D12 0.05121 0.00004 0.00000 0.00896 0.00998 0.06119 D13 -0.07699 -0.00003 0.00000 -0.04004 -0.03917 -0.11616 D14 3.04927 -0.00006 0.00000 -0.03272 -0.03191 3.01736 D15 3.04935 -0.00006 0.00000 -0.03109 -0.03023 3.01911 D16 -0.10757 -0.00009 0.00000 -0.02376 -0.02297 -0.13054 D17 -0.02642 -0.00004 0.00000 -0.01427 -0.01432 -0.04074 D18 3.10758 -0.00007 0.00000 -0.00391 -0.00395 3.10362 D19 3.13073 -0.00001 0.00000 -0.02353 -0.02348 3.10725 D20 -0.01845 -0.00004 0.00000 -0.01316 -0.01312 -0.03157 D21 0.05558 0.00003 0.00000 0.03009 0.03030 0.08588 D22 -3.10488 0.00001 0.00000 0.01795 0.01846 -3.08641 D23 -3.07145 0.00005 0.00000 0.02229 0.02296 -3.04849 D24 0.05128 0.00004 0.00000 0.01015 0.01112 0.06240 D25 -0.01849 -0.00004 0.00000 -0.01117 -0.01111 -0.02960 D26 3.13073 -0.00001 0.00000 -0.02137 -0.02131 3.10942 D27 3.10747 -0.00007 0.00000 -0.00358 -0.00364 3.10382 D28 -0.02650 -0.00004 0.00000 -0.01378 -0.01384 -0.04034 D29 -0.00705 0.00000 0.00000 -0.00329 -0.00334 -0.01039 D30 3.12748 0.00000 0.00000 -0.00421 -0.00452 3.12297 D31 -3.12915 0.00001 0.00000 0.01106 0.01184 -3.11730 D32 0.00539 0.00001 0.00000 0.01013 0.01067 0.01605 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.417691 0.001800 NO RMS Displacement 0.097332 0.001200 NO Predicted change in Energy=-2.156672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280121 1.321679 0.031740 2 6 0 -1.438921 1.988492 0.050971 3 6 0 -2.781544 1.341461 -0.019226 4 6 0 -2.781562 -0.168016 -0.000102 5 6 0 -1.438954 -0.815018 -0.069659 6 6 0 -0.280134 -0.148223 -0.050263 7 1 0 -3.736169 3.263513 -0.072493 8 1 0 0.707307 1.765018 0.065473 9 1 0 -1.522315 3.048198 0.087780 10 6 0 -3.849559 2.152249 -0.098632 11 6 0 -3.849450 -0.978690 0.080659 12 1 0 -1.522389 -1.874698 -0.106153 13 1 0 0.707324 -0.591598 -0.082928 14 1 0 -4.960802 -0.712546 0.176912 15 1 0 -3.736008 -2.090041 0.056446 16 1 0 -4.960958 1.886264 -0.195213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337096 0.000000 3 C 2.502021 1.492051 0.000000 4 C 2.911600 2.540831 1.509598 0.000000 5 C 2.432828 2.806104 2.540766 1.491994 0.000000 6 C 1.472188 2.432814 2.911559 2.502009 1.337107 7 H 3.965584 2.630261 2.146725 3.562570 4.680985 8 H 1.082913 2.157880 3.515489 3.989127 3.358762 9 H 2.127688 1.063620 2.123690 3.455063 3.867321 10 C 3.667115 2.420821 1.343256 2.556160 3.823156 11 C 4.246669 3.823048 2.556071 1.343167 2.420717 12 H 3.432066 3.867285 3.454954 2.123565 1.063586 13 H 2.156113 3.358743 3.989107 3.515481 2.157917 14 H 5.105675 4.440170 3.001096 2.253204 3.531955 15 H 4.856295 4.680926 3.562573 2.146705 2.630217 16 H 4.720223 3.532111 2.253359 3.001317 4.440405 6 7 8 9 10 6 C 0.000000 7 H 4.856399 0.000000 8 H 2.156136 4.691376 0.000000 9 H 3.432081 2.230067 2.572599 0.000000 10 C 4.246799 1.117340 4.576233 2.500707 0.000000 11 C 3.666992 4.246477 5.319041 4.650960 3.136068 12 H 2.127684 5.594924 4.271830 4.926715 4.651030 13 H 1.082923 5.882739 2.361283 4.271832 5.319222 14 H 4.720034 4.167849 6.186938 5.096502 3.085099 15 H 3.965490 5.355106 5.882568 5.594901 4.246641 16 H 5.105905 1.847155 5.675552 3.640665 1.146859 11 12 13 14 15 11 C 0.000000 12 H 2.500588 0.000000 13 H 4.576111 2.572646 0.000000 14 H 1.146822 3.640523 5.675367 0.000000 15 H 1.117388 2.230005 4.691264 1.847193 0.000000 16 H 3.085372 5.096717 6.187231 2.625317 4.168313 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 1.848825 0.734883 0.045298 2 6 0 0.689953 1.401449 0.068345 3 6 0 -0.652599 0.754691 -0.005645 4 6 0 -0.652455 -0.754871 0.004742 5 6 0 0.690224 -1.401316 -0.068509 6 6 0 1.848973 -0.734520 -0.045212 7 1 0 -1.607428 2.676917 -0.047821 8 1 0 2.836205 1.178124 0.081633 9 1 0 0.606444 2.460915 0.111284 10 6 0 -1.720697 1.565811 -0.080396 11 6 0 -1.720259 -1.566113 0.080771 12 1 0 0.606905 -2.460776 -0.111140 13 1 0 2.836480 -1.177593 -0.080406 14 1 0 -2.831643 -1.300650 0.178521 15 1 0 -1.606697 -2.677293 0.050129 16 1 0 -2.832064 1.300271 -0.178556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0463429 2.3677042 1.3352392 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 321.5536047674 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= 4.95D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001564 -0.000003 -0.000050 Ang= -0.18 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) = -309.590420024 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0106 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 0.004700838 -0.023267532 -0.001183083 2 6 -0.023912933 -0.007063594 -0.001436206 3 6 0.016928144 -0.012004216 0.002867000 4 6 0.017001455 0.012087495 -0.002804820 5 6 -0.023874420 0.007072534 0.001395101 6 6 0.004702729 0.023259877 0.001222939 7 1 0.003791524 -0.018373741 -0.000713741 8 1 -0.001985541 0.010122638 0.000408183 9 1 0.007651021 0.018177656 0.001230503 10 6 -0.043570716 0.021173447 -0.002670279 11 6 -0.043631924 -0.021248096 0.002687332 12 1 0.007658727 -0.018206259 -0.001224125 13 1 -0.001994171 -0.010123575 -0.000435691 14 1 0.036368099 0.003590299 -0.003390843 15 1 0.003782357 0.018402679 0.000639938 16 1 0.036384811 -0.003599610 0.003407792 ------------------------------------------------------------------- Cartesian Forces: Max 0.043631924 RMS 0.016053358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034712004 RMS 0.009435828 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 12 11 14 13 ITU= 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99496. Iteration 1 RMS(Cart)= 0.09830116 RMS(Int)= 0.00599451 Iteration 2 RMS(Cart)= 0.00611919 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52675 0.00700 0.02660 0.00000 0.02660 2.55334 R2 2.78203 -0.00387 -0.03957 0.00000 -0.03957 2.74246 R3 2.04641 0.00235 0.00707 0.00000 0.00707 2.05348 R4 2.81957 -0.01142 -0.05611 0.00000 -0.05611 2.76345 R5 2.00995 0.01755 0.04465 0.00000 0.04465 2.05460 R6 2.85273 -0.01103 -0.02043 0.00000 -0.02044 2.83229 R7 2.53839 0.00221 0.01792 0.00000 0.01792 2.55630 R8 2.81946 -0.01138 -0.05600 0.00000 -0.05600 2.76345 R9 2.53822 0.00231 0.01808 0.00000 0.01808 2.55630 R10 2.52677 0.00698 0.02658 0.00000 0.02658 2.55334 R11 2.00989 0.01758 0.04472 0.00000 0.04472 2.05460 R12 2.04643 0.00234 0.00705 0.00000 0.00705 2.05348 R13 2.11147 -0.01791 -0.05882 0.00000 -0.05882 2.05265 R14 2.16725 -0.03471 -0.11719 0.00000 -0.11719 2.05006 R15 2.16718 -0.03469 -0.11712 0.00000 -0.11712 2.05006 R16 2.11156 -0.01793 -0.05891 0.00000 -0.05891 2.05265 A1 2.09292 0.00202 0.01182 0.00000 0.01182 2.10474 A2 2.19645 -0.01130 -0.09590 0.00000 -0.09590 2.10055 A3 1.99380 0.00928 0.08408 0.00000 0.08408 2.07788 A4 2.16871 -0.00847 -0.03285 0.00000 -0.03285 2.13586 A5 2.17161 -0.00486 -0.06771 0.00000 -0.06771 2.10391 A6 1.94242 0.01334 0.10084 0.00000 0.10084 2.04326 A7 2.01865 0.00648 0.02272 0.00000 0.02272 2.04137 A8 2.04485 0.00723 0.03439 0.00000 0.03439 2.07924 A9 2.21967 -0.01371 -0.05719 0.00000 -0.05719 2.16248 A10 2.01863 0.00649 0.02274 0.00000 0.02274 2.04137 A11 2.21965 -0.01372 -0.05718 0.00000 -0.05717 2.16248 A12 2.04488 0.00723 0.03436 0.00000 0.03436 2.07924 A13 2.16876 -0.00848 -0.03290 0.00000 -0.03290 2.13586 A14 1.94235 0.01335 0.10091 0.00000 0.10091 2.04326 A15 2.17164 -0.00487 -0.06773 0.00000 -0.06773 2.10391 A16 2.09293 0.00202 0.01181 0.00000 0.01181 2.10474 A17 1.99376 0.00928 0.08412 0.00000 0.08412 2.07788 A18 2.19648 -0.01130 -0.09593 0.00000 -0.09593 2.10055 A19 2.11560 0.00078 -0.01121 0.00000 -0.01121 2.10438 A20 2.25945 -0.01336 -0.11133 0.00000 -0.11133 2.14812 A21 1.90814 0.01259 0.12253 0.00000 0.12253 2.03066 A22 2.25938 -0.01335 -0.11126 0.00000 -0.11126 2.14812 A23 2.11563 0.00077 -0.01124 0.00000 -0.01124 2.10438 A24 1.90818 0.01258 0.12248 0.00000 0.12248 2.03066 D1 -0.01075 0.00011 0.00372 0.00000 0.00372 -0.00703 D2 -3.11768 -0.00057 -0.01141 0.00000 -0.01142 -3.12909 D3 3.12366 0.00037 0.00385 0.00000 0.00386 3.12752 D4 0.01674 -0.00031 -0.01128 0.00000 -0.01128 0.00546 D5 -0.03082 0.00036 0.01139 0.00000 0.01139 -0.01943 D6 3.11809 0.00020 0.01105 0.00000 0.01105 3.12914 D7 3.11715 0.00021 0.01197 0.00000 0.01197 3.12912 D8 -0.01712 0.00005 0.01162 0.00000 0.01162 -0.00550 D9 0.08622 -0.00056 -0.03053 0.00000 -0.03053 0.05569 D10 -3.04971 -0.00043 -0.02173 0.00000 -0.02174 -3.07145 D11 -3.08606 -0.00022 -0.01873 0.00000 -0.01873 -3.10479 D12 0.06119 -0.00009 -0.00993 0.00000 -0.00994 0.05126 D13 -0.11616 -0.00009 0.03897 0.00000 0.03897 -0.07720 D14 3.01736 -0.00010 0.03175 0.00000 0.03174 3.04911 D15 3.01911 -0.00015 0.03008 0.00000 0.03008 3.04919 D16 -0.13054 -0.00016 0.02286 0.00000 0.02285 -0.10769 D17 -0.04074 0.00064 0.01424 0.00000 0.01425 -0.02649 D18 3.10362 0.00031 0.00393 0.00000 0.00393 3.10756 D19 3.10725 0.00071 0.02336 0.00000 0.02336 3.13062 D20 -0.03157 0.00038 0.01305 0.00000 0.01305 -0.01852 D21 0.08588 -0.00055 -0.03014 0.00000 -0.03015 0.05573 D22 -3.08641 -0.00021 -0.01837 0.00000 -0.01837 -3.10479 D23 -3.04849 -0.00044 -0.02284 0.00000 -0.02284 -3.07134 D24 0.06240 -0.00009 -0.01107 0.00000 -0.01107 0.05133 D25 -0.02960 0.00034 0.01105 0.00000 0.01105 -0.01854 D26 3.10942 0.00065 0.02120 0.00000 0.02120 3.13063 D27 3.10382 0.00031 0.00362 0.00000 0.00362 3.10745 D28 -0.04034 0.00063 0.01377 0.00000 0.01377 -0.02657 D29 -0.01039 0.00011 0.00332 0.00000 0.00332 -0.00707 D30 3.12297 0.00039 0.00449 0.00000 0.00449 3.12746 D31 -3.11730 -0.00058 -0.01178 0.00000 -0.01179 -3.12909 D32 0.01605 -0.00029 -0.01061 0.00000 -0.01062 0.00544 Item Value Threshold Converged? Maximum Force 0.034712 0.000450 NO RMS Force 0.009436 0.000300 NO Maximum Displacement 0.415707 0.001800 NO RMS Displacement 0.096849 0.001200 NO Predicted change in Energy=-4.665367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290987 1.311737 0.021094 2 6 0 -1.454029 1.999268 0.038443 3 6 0 -2.756472 1.336146 -0.010522 4 6 0 -2.756480 -0.162635 -0.007598 5 6 0 -1.454044 -0.825769 -0.056638 6 6 0 -0.290995 -0.138251 -0.039315 7 1 0 -3.815221 3.174892 -0.060821 8 1 0 0.658928 1.838877 0.045668 9 1 0 -1.453044 3.085999 0.072011 10 6 0 -3.877621 2.090533 -0.072345 11 6 0 -3.877628 -0.917010 0.054378 12 1 0 -1.453072 -1.912500 -0.090206 13 1 0 0.658915 -0.665402 -0.063891 14 1 0 -4.873627 -0.492750 0.124183 15 1 0 -3.815240 -2.001371 0.042856 16 1 0 -4.873637 1.666282 -0.141987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351172 0.000000 3 C 2.465809 1.462356 0.000000 4 C 2.872847 2.524346 1.498785 0.000000 5 C 2.434683 2.826637 2.524346 1.462357 0.000000 6 C 1.451246 2.434683 2.872848 2.465809 1.351172 7 H 3.987265 2.639541 2.122373 3.501836 4.645478 8 H 1.086655 2.119048 3.452659 3.959028 3.402273 9 H 2.121550 1.087250 2.183511 3.501272 3.913883 10 C 3.671403 2.427839 1.352737 2.517522 3.791938 11 C 4.222844 3.791934 2.517522 1.352736 2.427840 12 H 3.429072 3.913883 3.501272 2.183511 1.087249 13 H 2.195134 3.402274 3.959029 3.452660 2.119048 14 H 4.926194 4.232157 2.800955 2.146778 3.440515 15 H 4.837098 4.645476 3.501837 2.122373 2.639542 16 H 4.599236 3.440516 2.146778 2.800956 4.232164 6 7 8 9 10 6 C 0.000000 7 H 4.837102 0.000000 8 H 2.195134 4.670577 0.000000 9 H 3.429073 2.367578 2.452842 0.000000 10 C 4.222849 1.086214 4.545057 2.624950 0.000000 11 C 3.671400 4.093999 5.308044 4.680064 3.010212 12 H 2.121549 5.609115 4.307184 5.001130 4.680067 13 H 1.086655 5.896250 2.506674 4.307185 5.308051 14 H 4.599230 3.821786 6.004317 4.950813 2.775608 15 H 3.987263 5.177301 5.896244 5.609113 4.094000 16 H 4.926204 1.844651 5.538437 3.709696 1.084843 11 12 13 14 15 11 C 0.000000 12 H 2.624953 0.000000 13 H 4.545054 2.452842 0.000000 14 H 1.084843 3.709697 5.538429 0.000000 15 H 1.086215 2.367581 4.670575 1.844651 0.000000 16 H 2.775606 4.950820 6.004329 2.175376 3.821786 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 1.843212 0.724968 0.030986 2 6 0 0.680163 1.412470 0.049021 3 6 0 -0.622273 0.749390 -0.000694 4 6 0 -0.622267 -0.749394 0.000643 5 6 0 0.680175 -1.412465 -0.049052 6 6 0 1.843218 -0.724956 -0.030959 7 1 0 -1.681036 2.588179 -0.049083 8 1 0 2.793122 1.252090 0.056152 9 1 0 0.681137 2.499165 0.083740 10 6 0 -1.743426 1.503832 -0.061757 11 6 0 -1.743411 -1.503844 0.061780 12 1 0 0.681158 -2.499159 -0.083772 13 1 0 2.793133 -1.252072 -0.056060 14 1 0 -2.739417 -1.079666 0.131998 15 1 0 -1.681014 -2.588191 0.049111 16 1 0 -2.739435 1.079646 -0.131885 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1569640 2.3775299 1.3578773 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 323.8597163292 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= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001557 0.000003 0.000050 Ang= 0.18 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605968731 A.U. after 6 cycles NFock= 6 Conv=0.63D-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 0.000105735 -0.000150701 -0.000051503 2 6 -0.000084263 0.000066113 0.000013411 3 6 -0.000017998 -0.000025586 0.000096658 4 6 -0.000017087 0.000025840 -0.000092286 5 6 -0.000084864 -0.000066139 -0.000015208 6 6 0.000105748 0.000150828 0.000051856 7 1 -0.000055807 -0.000113863 0.000024612 8 1 0.000040486 -0.000030223 0.000015163 9 1 -0.000042728 0.000033672 0.000014369 10 6 -0.000003331 0.000077885 -0.000079656 11 6 -0.000003070 -0.000078654 0.000079424 12 1 -0.000042771 -0.000033834 -0.000014163 13 1 0.000040390 0.000030287 -0.000016196 14 1 0.000057479 -0.000034600 0.000054393 15 1 -0.000055800 0.000114191 -0.000024124 16 1 0.000057881 0.000034784 -0.000056751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150828 RMS 0.000064862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176918 RMS 0.000051187 Search for a local minimum. Step number 15 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 3 4 5 6 7 9 10 8 12 11 14 13 15 ITU= 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.38344 0.00001 0.01456 0.01583 0.01832 Eigenvalues --- 0.01843 0.01984 0.02054 0.02177 0.02421 Eigenvalues --- 0.02563 0.02836 0.02836 0.02866 0.11433 Eigenvalues --- 0.14800 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16229 0.21998 0.22007 0.24410 0.24501 Eigenvalues --- 0.24998 0.29369 0.31375 0.34034 0.34761 Eigenvalues --- 0.34810 0.34965 0.35030 0.35325 0.35995 Eigenvalues --- 0.36059 0.36062 0.40688 0.53126 0.55138 Eigenvalues --- 0.56419 0.56664 RFO step: Lambda=-3.83435827D-01 EMin=-3.83435819D-01 I= 1 Eig= -3.83D-01 Dot1= -2.59D-05 I= 1 Stepn= -4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.59D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= -4.32D-05. Quartic linear search produced a step of -0.00486. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11761989 RMS(Int)= 0.00772639 Iteration 2 RMS(Cart)= 0.01535568 RMS(Int)= 0.00015585 Iteration 3 RMS(Cart)= 0.00016591 RMS(Int)= 0.00007962 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55334 0.00018 0.00000 0.09661 0.09659 2.64994 R2 2.74246 -0.00008 0.00000 -0.05052 -0.05056 2.69190 R3 2.05348 0.00002 0.00000 -0.00920 -0.00920 2.04429 R4 2.76345 0.00002 0.00000 -0.03720 -0.03718 2.72627 R5 2.05460 0.00003 0.00000 -0.03029 -0.03029 2.02432 R6 2.83229 -0.00003 0.00000 0.01663 0.01667 2.84896 R7 2.55630 0.00001 0.00000 0.01278 0.01278 2.56908 R8 2.76345 0.00002 0.00000 -0.03785 -0.03783 2.72562 R9 2.55630 0.00001 0.00000 0.01226 0.01226 2.56856 R10 2.55334 0.00018 0.00000 0.09668 0.09666 2.65001 R11 2.05460 0.00003 0.00000 -0.03015 -0.03015 2.02446 R12 2.05348 0.00002 0.00000 -0.00927 -0.00927 2.04422 R13 2.05265 -0.00012 0.00000 0.05195 0.05195 2.10459 R14 2.05006 -0.00006 0.00000 0.15845 0.15845 2.20851 R15 2.05006 -0.00006 0.00000 0.15848 0.15848 2.20853 R16 2.05265 -0.00012 0.00000 0.05201 0.05201 2.10466 A1 2.10474 0.00000 0.00000 -0.00148 -0.00154 2.10320 A2 2.10055 0.00005 0.00000 -0.04783 -0.04780 2.05275 A3 2.07788 -0.00005 0.00000 0.04931 0.04934 2.12722 A4 2.13586 -0.00002 0.00000 -0.01063 -0.01063 2.12523 A5 2.10391 0.00006 0.00000 -0.06294 -0.06294 2.04097 A6 2.04326 -0.00003 0.00000 0.07355 0.07355 2.11682 A7 2.04137 0.00002 0.00000 0.01178 0.01185 2.05322 A8 2.07924 0.00003 0.00000 0.06943 0.06938 2.14862 A9 2.16248 -0.00005 0.00000 -0.08129 -0.08132 2.08116 A10 2.04137 0.00002 0.00000 0.01217 0.01224 2.05361 A11 2.16248 -0.00005 0.00000 -0.08118 -0.08121 2.08126 A12 2.07924 0.00003 0.00000 0.06894 0.06889 2.14813 A13 2.13586 -0.00002 0.00000 -0.01074 -0.01075 2.12511 A14 2.04326 -0.00003 0.00000 0.07357 0.07357 2.11683 A15 2.10391 0.00006 0.00000 -0.06285 -0.06285 2.04106 A16 2.10474 0.00000 0.00000 -0.00129 -0.00136 2.10338 A17 2.07788 -0.00005 0.00000 0.04929 0.04932 2.12720 A18 2.10055 0.00005 0.00000 -0.04799 -0.04796 2.05259 A19 2.10438 0.00006 0.00000 0.13647 0.13647 2.24085 A20 2.14812 -0.00002 0.00000 -0.06225 -0.06225 2.08586 A21 2.03066 -0.00004 0.00000 -0.07421 -0.07421 1.95646 A22 2.14812 -0.00002 0.00000 -0.06243 -0.06244 2.08568 A23 2.10438 0.00006 0.00000 0.13654 0.13654 2.24092 A24 2.03066 -0.00004 0.00000 -0.07409 -0.07408 1.95658 D1 -0.00703 0.00000 0.00000 -0.00054 -0.00051 -0.00754 D2 -3.12909 0.00001 0.00000 -0.00023 -0.00016 -3.12925 D3 3.12752 0.00000 0.00000 0.00098 0.00093 3.12845 D4 0.00546 0.00001 0.00000 0.00129 0.00127 0.00673 D5 -0.01943 -0.00001 0.00000 0.00020 0.00015 -0.01928 D6 3.12914 -0.00001 0.00000 -0.00046 -0.00050 3.12864 D7 3.12912 -0.00001 0.00000 -0.00091 -0.00095 3.12817 D8 -0.00550 -0.00001 0.00000 -0.00157 -0.00160 -0.00710 D9 0.05569 0.00002 0.00000 0.00194 0.00195 0.05765 D10 -3.07145 0.00005 0.00000 0.00833 0.00863 -3.06282 D11 -3.10479 0.00001 0.00000 0.00023 0.00011 -3.10468 D12 0.05126 0.00004 0.00000 0.00662 0.00678 0.05804 D13 -0.07720 -0.00003 0.00000 -0.00387 -0.00396 -0.08115 D14 3.04911 -0.00006 0.00000 -0.00854 -0.00843 3.04068 D15 3.04919 -0.00006 0.00000 -0.00917 -0.00903 3.04016 D16 -0.10769 -0.00009 0.00000 -0.01385 -0.01350 -0.12119 D17 -0.02649 -0.00004 0.00000 -0.01004 -0.01004 -0.03654 D18 3.10756 -0.00007 0.00000 -0.00830 -0.00830 3.09926 D19 3.13062 -0.00001 0.00000 -0.00412 -0.00412 3.12650 D20 -0.01852 -0.00004 0.00000 -0.00238 -0.00238 -0.02089 D21 0.05573 0.00002 0.00000 0.00254 0.00257 0.05830 D22 -3.10479 0.00001 0.00000 0.00014 0.00001 -3.10477 D23 -3.07134 0.00005 0.00000 0.00833 0.00862 -3.06272 D24 0.05133 0.00004 0.00000 0.00594 0.00607 0.05740 D25 -0.01854 -0.00004 0.00000 -0.00207 -0.00206 -0.02060 D26 3.13063 -0.00001 0.00000 -0.00476 -0.00476 3.12587 D27 3.10745 -0.00006 0.00000 -0.00734 -0.00735 3.10010 D28 -0.02657 -0.00004 0.00000 -0.01004 -0.01005 -0.03661 D29 -0.00707 0.00000 0.00000 -0.00114 -0.00111 -0.00818 D30 3.12746 0.00000 0.00000 -0.00008 -0.00011 3.12735 D31 -3.12909 0.00001 0.00000 -0.00012 -0.00009 -3.12919 D32 0.00544 0.00001 0.00000 0.00094 0.00091 0.00634 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.504645 0.001800 NO RMS Displacement 0.128883 0.001200 NO Predicted change in Energy=-3.659488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220735 1.298118 0.025737 2 6 0 -1.428762 2.009834 0.048991 3 6 0 -2.705700 1.340667 -0.005485 4 6 0 -2.705578 -0.166924 -0.012252 5 6 0 -1.429124 -0.836221 -0.067448 6 6 0 -0.220967 -0.124659 -0.044130 7 1 0 -4.067547 3.104398 -0.066940 8 1 0 0.697950 1.868462 0.057253 9 1 0 -1.361898 3.078170 0.090300 10 6 0 -3.889837 2.004989 -0.074303 11 6 0 -3.889289 -0.831434 0.056627 12 1 0 -1.362499 -1.904647 -0.108693 13 1 0 0.697517 -0.695285 -0.075170 14 1 0 -4.885250 -0.225753 0.140796 15 1 0 -4.066818 -1.930903 0.048726 16 1 0 -4.885717 1.399235 -0.158698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402287 0.000000 3 C 2.485526 1.442679 0.000000 4 C 2.884828 2.524338 1.507606 0.000000 5 C 2.454443 2.848436 2.524347 1.442338 0.000000 6 C 1.424491 2.454282 2.884887 2.485175 1.402323 7 H 4.250788 2.859143 2.229159 3.543939 4.742336 8 H 1.081789 2.131422 3.444901 3.966312 3.443153 9 H 2.115421 1.071223 2.198613 3.513777 3.918145 10 C 3.737911 2.464166 1.359499 2.474577 3.758674 11 C 4.241961 3.758598 2.474422 1.359224 2.463297 12 H 3.402852 3.918216 3.513817 2.198373 1.071296 13 H 2.197049 3.442985 3.966339 3.444441 2.131320 14 H 4.908474 4.117473 2.688030 2.185831 3.515799 15 H 5.021898 4.742230 3.543833 2.228972 2.858191 16 H 4.669722 3.516604 2.186179 2.688366 4.117478 6 7 8 9 10 6 C 0.000000 7 H 5.022302 0.000000 8 H 2.197093 4.924726 0.000000 9 H 3.402632 2.710342 2.389029 0.000000 10 C 4.242278 1.113703 4.591703 2.751233 0.000000 11 C 3.737148 3.941804 5.322800 4.655518 2.839444 12 H 2.115567 5.692940 4.302248 4.986789 4.655521 13 H 1.081753 6.094546 2.567165 4.302038 5.323090 14 H 4.669042 3.435360 5.963626 4.830369 2.452208 15 H 4.249908 5.036629 6.094117 5.692902 3.941790 16 H 4.908694 1.893516 5.607508 3.911282 1.168692 11 12 13 14 15 11 C 0.000000 12 H 2.750234 0.000000 13 H 4.590718 2.389005 0.000000 14 H 1.168705 3.910333 5.606637 0.000000 15 H 1.113737 2.709025 4.923514 1.893632 0.000000 16 H 2.452574 4.830239 5.963765 1.652357 3.435613 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 1.889451 0.711632 0.032257 2 6 0 0.681357 1.423319 0.052755 3 6 0 -0.595516 0.753836 0.000684 4 6 0 -0.595255 -0.753769 -0.000442 5 6 0 0.681264 -1.423151 -0.053036 6 6 0 1.889355 -0.711396 -0.032287 7 1 0 -1.957519 2.517200 -0.067474 8 1 0 2.808082 1.282174 0.061709 9 1 0 0.748121 2.491809 0.090071 10 6 0 -1.779707 1.417789 -0.070709 11 6 0 -1.778911 -1.418125 0.070831 12 1 0 0.747990 -2.491718 -0.090278 13 1 0 2.807892 -1.282050 -0.061122 14 1 0 -2.774933 -0.812225 0.152657 15 1 0 -1.956339 -2.517632 0.067030 16 1 0 -2.775526 0.811631 -0.152915 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3057313 2.2784180 1.3508980 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 322.4147183106 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= 5.03D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001677 -0.000005 -0.000042 Ang= 0.19 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) = -309.582462370 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0111 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 -0.038917755 0.029182364 0.001199872 2 6 0.043002744 -0.026856365 -0.000495258 3 6 -0.014615337 0.002531850 -0.001152455 4 6 -0.014608287 -0.002388336 0.001085343 5 6 0.043260063 0.026806692 0.000550556 6 6 -0.038896042 -0.029232202 -0.001182651 7 1 0.012773305 -0.016599791 0.000852748 8 1 0.004414862 -0.001397300 -0.000139929 9 1 -0.005572072 0.011044674 0.000273934 10 6 -0.040212044 -0.001665011 -0.004507148 11 6 -0.040514559 0.001567069 0.004475028 12 1 -0.005566122 -0.010985100 -0.000274039 13 1 0.004446688 0.001390300 0.000109568 14 1 0.039113351 -0.030102155 -0.001825374 15 1 0.012768624 0.016624638 -0.000830981 16 1 0.039122579 0.030078672 0.001860785 ------------------------------------------------------------------- Cartesian Forces: Max 0.043260063 RMS 0.020283837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049063970 RMS 0.015226968 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 12 11 14 13 16 15 ITU= 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99944. Iteration 1 RMS(Cart)= 0.13229318 RMS(Int)= 0.00971944 Iteration 2 RMS(Cart)= 0.01125902 RMS(Int)= 0.00003022 Iteration 3 RMS(Cart)= 0.00004661 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64994 -0.04028 -0.09654 0.00000 -0.09654 2.55340 R2 2.69190 0.00698 0.05053 0.00000 0.05053 2.74243 R3 2.04429 0.00301 0.00919 0.00000 0.00919 2.05348 R4 2.72627 0.00495 0.03716 0.00000 0.03716 2.76343 R5 2.02432 0.01068 0.03027 0.00000 0.03027 2.05459 R6 2.84896 0.01936 -0.01666 0.00000 -0.01666 2.83230 R7 2.56908 -0.00431 -0.01277 0.00000 -0.01277 2.55631 R8 2.72562 0.00520 0.03781 0.00000 0.03781 2.76343 R9 2.56856 -0.00398 -0.01225 0.00000 -0.01225 2.55631 R10 2.65001 -0.04031 -0.09661 0.00000 -0.09661 2.55340 R11 2.02446 0.01062 0.03013 0.00000 0.03013 2.05459 R12 2.04422 0.00304 0.00926 0.00000 0.00926 2.05348 R13 2.10459 -0.01842 -0.05192 0.00000 -0.05192 2.05268 R14 2.20851 -0.04906 -0.15836 0.00000 -0.15836 2.05015 R15 2.20853 -0.04906 -0.15839 0.00000 -0.15839 2.05015 R16 2.10466 -0.01844 -0.05198 0.00000 -0.05198 2.05268 A1 2.10320 0.00322 0.00154 0.00000 0.00154 2.10474 A2 2.05275 0.00199 0.04777 0.00000 0.04777 2.10052 A3 2.12722 -0.00521 -0.04932 0.00000 -0.04932 2.07791 A4 2.12523 0.00579 0.01063 0.00000 0.01063 2.13585 A5 2.04097 0.00342 0.06290 0.00000 0.06290 2.10387 A6 2.11682 -0.00922 -0.07351 0.00000 -0.07351 2.04330 A7 2.05322 -0.00897 -0.01184 0.00000 -0.01184 2.04138 A8 2.14862 -0.03253 -0.06934 0.00000 -0.06934 2.07928 A9 2.08116 0.04149 0.08128 0.00000 0.08128 2.16243 A10 2.05361 -0.00907 -0.01223 0.00000 -0.01223 2.04138 A11 2.08126 0.04147 0.08117 0.00000 0.08117 2.16243 A12 2.14813 -0.03242 -0.06885 0.00000 -0.06885 2.07928 A13 2.12511 0.00580 0.01074 0.00000 0.01074 2.13585 A14 2.11683 -0.00921 -0.07353 0.00000 -0.07353 2.04331 A15 2.04106 0.00341 0.06282 0.00000 0.06282 2.10387 A16 2.10338 0.00316 0.00135 0.00000 0.00135 2.10474 A17 2.12720 -0.00519 -0.04929 0.00000 -0.04929 2.07791 A18 2.05259 0.00203 0.04793 0.00000 0.04793 2.10052 A19 2.24085 -0.01801 -0.13639 0.00000 -0.13639 2.10446 A20 2.08586 0.01496 0.06222 0.00000 0.06222 2.14808 A21 1.95646 0.00304 0.07416 0.00000 0.07416 2.03062 A22 2.08568 0.01500 0.06240 0.00000 0.06240 2.14808 A23 2.24092 -0.01802 -0.13646 0.00000 -0.13646 2.10446 A24 1.95658 0.00302 0.07404 0.00000 0.07404 2.03062 D1 -0.00754 -0.00020 0.00051 0.00000 0.00051 -0.00703 D2 -3.12925 0.00047 0.00016 0.00000 0.00016 -3.12909 D3 3.12845 -0.00053 -0.00093 0.00000 -0.00093 3.12752 D4 0.00673 0.00014 -0.00127 0.00000 -0.00127 0.00546 D5 -0.01928 -0.00059 -0.00015 0.00000 -0.00015 -0.01943 D6 3.12864 -0.00028 0.00050 0.00000 0.00050 3.12914 D7 3.12817 -0.00026 0.00095 0.00000 0.00095 3.12912 D8 -0.00710 0.00005 0.00160 0.00000 0.00160 -0.00550 D9 0.05765 0.00080 -0.00195 0.00000 -0.00195 0.05570 D10 -3.06282 0.00079 -0.00862 0.00000 -0.00862 -3.07144 D11 -3.10468 0.00026 -0.00011 0.00000 -0.00011 -3.10479 D12 0.05804 0.00025 -0.00678 0.00000 -0.00678 0.05126 D13 -0.08115 -0.00063 0.00395 0.00000 0.00395 -0.07720 D14 3.04068 -0.00153 0.00843 0.00000 0.00843 3.04910 D15 3.04016 -0.00152 0.00902 0.00000 0.00902 3.04918 D16 -0.12119 -0.00243 0.01349 0.00000 0.01349 -0.10770 D17 -0.03654 -0.00052 0.01004 0.00000 0.01004 -0.02650 D18 3.09926 -0.00183 0.00830 0.00000 0.00830 3.10755 D19 3.12650 0.00008 0.00411 0.00000 0.00411 3.13061 D20 -0.02089 -0.00124 0.00237 0.00000 0.00237 -0.01852 D21 0.05830 0.00077 -0.00256 0.00000 -0.00256 0.05573 D22 -3.10477 0.00025 -0.00001 0.00000 -0.00001 -3.10479 D23 -3.06272 0.00080 -0.00861 0.00000 -0.00861 -3.07133 D24 0.05740 0.00028 -0.00606 0.00000 -0.00606 0.05133 D25 -0.02060 -0.00125 0.00206 0.00000 0.00206 -0.01855 D26 3.12587 0.00010 0.00475 0.00000 0.00475 3.13062 D27 3.10010 -0.00187 0.00734 0.00000 0.00734 3.10744 D28 -0.03661 -0.00052 0.01004 0.00000 0.01004 -0.02657 D29 -0.00818 -0.00018 0.00111 0.00000 0.00111 -0.00707 D30 3.12735 -0.00050 0.00011 0.00000 0.00011 3.12746 D31 -3.12919 0.00047 0.00009 0.00000 0.00009 -3.12909 D32 0.00634 0.00015 -0.00091 0.00000 -0.00091 0.00544 Item Value Threshold Converged? Maximum Force 0.049064 0.000450 NO RMS Force 0.015227 0.000300 NO Maximum Displacement 0.504370 0.001800 NO RMS Displacement 0.128813 0.001200 NO Predicted change in Energy=-3.058492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290946 1.311730 0.021097 2 6 0 -1.454013 1.999274 0.038450 3 6 0 -2.756442 1.336149 -0.010519 4 6 0 -2.756450 -0.162638 -0.007601 5 6 0 -1.454029 -0.825775 -0.056645 6 6 0 -0.290954 -0.138244 -0.039318 7 1 0 -3.815361 3.174869 -0.060821 8 1 0 0.658952 1.838894 0.045675 9 1 0 -1.452991 3.085995 0.072023 10 6 0 -3.877629 2.090486 -0.072344 11 6 0 -3.877635 -0.916964 0.054378 12 1 0 -1.453019 -1.912497 -0.090219 13 1 0 0.658938 -0.665419 -0.063898 14 1 0 -4.873643 -0.492604 0.124191 15 1 0 -3.815379 -2.001347 0.042856 16 1 0 -4.873653 1.666136 -0.141995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351201 0.000000 3 C 2.465820 1.462345 0.000000 4 C 2.872854 2.524346 1.498790 0.000000 5 C 2.434694 2.826649 2.524346 1.462346 0.000000 6 C 1.451231 2.434694 2.872855 2.465820 1.351200 7 H 3.987418 2.639667 2.122435 3.501868 4.645542 8 H 1.086653 2.119056 3.452656 3.959033 3.402297 9 H 2.121547 1.087241 2.183520 3.501280 3.913886 10 C 3.671442 2.427861 1.352740 2.517499 3.791921 11 C 4.222857 3.791917 2.517499 1.352740 2.427861 12 H 3.429058 3.913886 3.501280 2.183521 1.087240 13 H 2.195136 3.402297 3.959034 3.452656 2.119056 14 H 4.926191 4.232101 2.800897 2.146801 3.440562 15 H 4.837208 4.645539 3.501868 2.122435 2.639667 16 H 4.599283 3.440563 2.146802 2.800897 4.232108 6 7 8 9 10 6 C 0.000000 7 H 4.837212 0.000000 8 H 2.195136 4.670723 0.000000 9 H 3.429059 2.367771 2.452807 0.000000 10 C 4.222862 1.086230 4.545085 2.625024 0.000000 11 C 3.671439 4.093927 5.308055 4.680052 3.010119 12 H 2.121546 5.609172 4.307183 5.001125 4.680056 13 H 1.086653 5.896370 2.506709 4.307184 5.308062 14 H 4.599276 3.821590 6.004303 4.950753 2.775433 15 H 3.987415 5.177254 5.896364 5.609170 4.093928 16 H 4.926201 1.844680 5.538482 3.709815 1.084891 11 12 13 14 15 11 C 0.000000 12 H 2.625025 0.000000 13 H 4.545081 2.452806 0.000000 14 H 1.084890 3.709816 5.538474 0.000000 15 H 1.086230 2.367773 4.670719 1.844680 0.000000 16 H 2.775431 4.950761 6.004316 2.175090 3.821590 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 1.843238 0.724961 0.030986 2 6 0 0.680165 1.412476 0.049023 3 6 0 -0.622257 0.749392 -0.000693 4 6 0 -0.622251 -0.749397 0.000642 5 6 0 0.680177 -1.412471 -0.049055 6 6 0 1.843245 -0.724948 -0.030960 7 1 0 -1.681190 2.588155 -0.049092 8 1 0 2.793131 1.252107 0.056155 9 1 0 0.681176 2.499162 0.083744 10 6 0 -1.743448 1.503785 -0.061762 11 6 0 -1.743432 -1.503797 0.061785 12 1 0 0.681197 -2.499156 -0.083776 13 1 0 2.793143 -1.252089 -0.056063 14 1 0 -2.739447 -1.079520 0.132009 15 1 0 -1.681167 -2.588168 0.049119 16 1 0 -2.739465 1.079500 -0.131897 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1570414 2.3774702 1.3578724 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 323.8586787308 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= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001676 0.000005 0.000042 Ang= -0.19 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605968738 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 0.000080317 -0.000132513 -0.000050871 2 6 -0.000056810 0.000049431 0.000013159 3 6 -0.000025150 -0.000023955 0.000095987 4 6 -0.000024223 0.000024296 -0.000091658 5 6 -0.000057271 -0.000049465 -0.000014920 6 6 0.000080342 0.000132604 0.000051237 7 1 -0.000050132 -0.000125211 0.000024941 8 1 0.000042867 -0.000031133 0.000015080 9 1 -0.000046357 0.000039438 0.000014441 10 6 -0.000032518 0.000076065 -0.000081945 11 6 -0.000032434 -0.000076902 0.000081707 12 1 -0.000046391 -0.000039569 -0.000014237 13 1 0.000042788 0.000031194 -0.000016131 14 1 0.000087349 -0.000048677 0.000052637 15 1 -0.000050132 0.000125553 -0.000024446 16 1 0.000087756 0.000048844 -0.000054982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132604 RMS 0.000062874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150844 RMS 0.000050371 Search for a local minimum. Step number 17 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 3 4 5 6 7 9 10 8 12 11 14 13 16 17 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.38237 0.00000 0.01456 0.01619 0.01840 Eigenvalues --- 0.01849 0.01985 0.02055 0.02185 0.02421 Eigenvalues --- 0.02564 0.02836 0.02836 0.02896 0.11584 Eigenvalues --- 0.14469 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.16529 0.22000 0.23973 0.24411 Eigenvalues --- 0.24998 0.28663 0.31091 0.34034 0.34476 Eigenvalues --- 0.34810 0.34957 0.34965 0.35298 0.35995 Eigenvalues --- 0.36059 0.36141 0.48328 0.53126 0.54313 Eigenvalues --- 0.55418 0.56419 RFO step: Lambda=-3.82372101D-01 EMin=-3.82372029D-01 I= 1 Eig= -3.82D-01 Dot1= -7.27D-05 I= 1 Stepn= -4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.27D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= -2.40D-06. Quartic linear search produced a step of -0.03676. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10293321 RMS(Int)= 0.00422616 Iteration 2 RMS(Cart)= 0.00515420 RMS(Int)= 0.00021506 Iteration 3 RMS(Cart)= 0.00003417 RMS(Int)= 0.00021331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55340 0.00015 0.00000 -0.02591 -0.02603 2.52737 R2 2.74243 -0.00008 0.00000 -0.05719 -0.05744 2.68499 R3 2.05348 0.00002 0.00000 0.03091 0.03091 2.08438 R4 2.76343 0.00002 0.00000 0.05389 0.05399 2.81742 R5 2.05459 0.00004 0.00000 0.03191 0.03191 2.08649 R6 2.83230 -0.00002 0.00000 -0.10262 -0.10236 2.72994 R7 2.55631 0.00000 0.00000 -0.07985 -0.07985 2.47646 R8 2.76343 0.00002 0.00000 0.05409 0.05419 2.81762 R9 2.55631 0.00000 0.00000 -0.07910 -0.07910 2.47721 R10 2.55340 0.00015 0.00000 -0.02594 -0.02607 2.52733 R11 2.05459 0.00004 0.00000 0.03183 0.03183 2.08642 R12 2.05348 0.00002 0.00000 0.03093 0.03093 2.08441 R13 2.05268 -0.00013 0.00000 -0.13682 -0.13682 1.91586 R14 2.05015 -0.00010 0.00000 -0.11569 -0.11569 1.93445 R15 2.05015 -0.00010 0.00000 -0.11550 -0.11550 1.93465 R16 2.05268 -0.00013 0.00000 -0.13714 -0.13714 1.91554 A1 2.10474 0.00000 0.00000 -0.02826 -0.02864 2.07609 A2 2.10052 0.00005 0.00000 -0.00165 -0.00146 2.09907 A3 2.07791 -0.00005 0.00000 0.02987 0.03006 2.10797 A4 2.13585 -0.00002 0.00000 0.05962 0.05959 2.19544 A5 2.10387 0.00006 0.00000 -0.08773 -0.08771 2.01616 A6 2.04330 -0.00004 0.00000 0.02810 0.02811 2.07142 A7 2.04138 0.00002 0.00000 -0.03122 -0.03081 2.01057 A8 2.07928 0.00002 0.00000 0.07928 0.07902 2.15830 A9 2.16243 -0.00004 0.00000 -0.04821 -0.04843 2.11400 A10 2.04138 0.00002 0.00000 -0.03142 -0.03101 2.01037 A11 2.16243 -0.00004 0.00000 -0.04828 -0.04849 2.11394 A12 2.07928 0.00002 0.00000 0.07955 0.07930 2.15858 A13 2.13585 -0.00002 0.00000 0.05971 0.05968 2.19553 A14 2.04331 -0.00004 0.00000 0.02806 0.02807 2.07138 A15 2.10387 0.00006 0.00000 -0.08775 -0.08774 2.01613 A16 2.10474 0.00000 0.00000 -0.02832 -0.02870 2.07604 A17 2.07791 -0.00005 0.00000 0.02991 0.03010 2.10801 A18 2.10052 0.00005 0.00000 -0.00162 -0.00143 2.09910 A19 2.10446 0.00005 0.00000 0.09485 0.09482 2.19928 A20 2.14808 -0.00001 0.00000 0.00940 0.00937 2.15745 A21 2.03062 -0.00004 0.00000 -0.10435 -0.10437 1.92625 A22 2.14808 -0.00001 0.00000 0.00947 0.00944 2.15752 A23 2.10446 0.00005 0.00000 0.09486 0.09482 2.19928 A24 2.03062 -0.00004 0.00000 -0.10443 -0.10446 1.92616 D1 -0.00703 0.00000 0.00000 -0.00173 -0.00172 -0.00875 D2 -3.12909 0.00001 0.00000 -0.00138 -0.00120 -3.13029 D3 3.12752 0.00000 0.00000 -0.00620 -0.00624 3.12128 D4 0.00546 0.00001 0.00000 -0.00586 -0.00572 -0.00026 D5 -0.01943 -0.00001 0.00000 0.00262 0.00247 -0.01695 D6 3.12914 -0.00001 0.00000 0.00591 0.00589 3.13503 D7 3.12912 -0.00001 0.00000 0.00716 0.00715 3.13627 D8 -0.00550 -0.00001 0.00000 0.01045 0.01056 0.00507 D9 0.05570 0.00002 0.00000 0.00073 0.00083 0.05652 D10 -3.07144 0.00005 0.00000 0.01259 0.01312 -3.05832 D11 -3.10479 0.00001 0.00000 -0.00085 -0.00091 -3.10570 D12 0.05126 0.00004 0.00000 0.01101 0.01138 0.06264 D13 -0.07720 -0.00003 0.00000 0.00453 0.00437 -0.07282 D14 3.04910 -0.00006 0.00000 -0.00559 -0.00527 3.04383 D15 3.04918 -0.00006 0.00000 -0.00679 -0.00642 3.04277 D16 -0.10770 -0.00009 0.00000 -0.01691 -0.01606 -0.12376 D17 -0.02650 -0.00004 0.00000 -0.00276 -0.00289 -0.02939 D18 3.10755 -0.00007 0.00000 -0.01921 -0.01934 3.08821 D19 3.13061 -0.00001 0.00000 0.00972 0.00985 3.14047 D20 -0.01852 -0.00004 0.00000 -0.00673 -0.00659 -0.02511 D21 0.05573 0.00002 0.00000 -0.00017 -0.00007 0.05566 D22 -3.10479 0.00001 0.00000 -0.00051 -0.00053 -3.10531 D23 -3.07133 0.00005 0.00000 0.01056 0.01105 -3.06028 D24 0.05133 0.00004 0.00000 0.01022 0.01059 0.06193 D25 -0.01855 -0.00004 0.00000 -0.00849 -0.00837 -0.02691 D26 3.13062 -0.00001 0.00000 0.00853 0.00865 3.13927 D27 3.10744 -0.00007 0.00000 -0.01976 -0.01988 3.08757 D28 -0.02657 -0.00004 0.00000 -0.00274 -0.00286 -0.02943 D29 -0.00707 0.00000 0.00000 -0.00080 -0.00080 -0.00787 D30 3.12746 0.00000 0.00000 -0.00402 -0.00408 3.12338 D31 -3.12909 0.00001 0.00000 -0.00174 -0.00153 -3.13062 D32 0.00544 0.00001 0.00000 -0.00496 -0.00480 0.00064 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.336376 0.001800 NO RMS Displacement 0.102192 0.001200 NO Predicted change in Energy=-3.655441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261650 1.296407 0.025196 2 6 0 -1.431936 1.943451 0.046851 3 6 0 -2.780112 1.308993 -0.005212 4 6 0 -2.780153 -0.135615 -0.011869 5 6 0 -1.431793 -0.769932 -0.063883 6 6 0 -0.261567 -0.122787 -0.043111 7 1 0 -3.985966 2.996866 -0.071897 8 1 0 0.685972 1.860386 0.048993 9 1 0 -1.365802 3.044784 0.089122 10 6 0 -3.899756 1.986711 -0.072087 11 6 0 -3.900291 -0.813398 0.053785 12 1 0 -1.365560 -1.871205 -0.106526 13 1 0 0.686114 -0.686612 -0.068789 14 1 0 -4.822828 -0.377087 0.135427 15 1 0 -3.986677 -1.823369 0.052528 16 1 0 -4.822251 1.550452 -0.153216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337425 0.000000 3 C 2.518677 1.490915 0.000000 4 C 2.897399 2.478639 1.444623 0.000000 5 C 2.376327 2.715643 2.478576 1.491020 0.000000 6 C 1.420838 2.376384 2.897326 2.518812 1.337407 7 H 4.095305 2.765295 2.075439 3.357086 4.551114 8 H 1.103007 2.119537 3.510087 4.000218 3.378793 9 H 2.068831 1.104125 2.241013 3.482172 3.818354 10 C 3.704295 2.471064 1.310487 2.400292 3.699999 11 C 4.206163 3.700411 2.400589 1.310881 2.471683 12 H 3.357043 3.818316 3.482081 2.241051 1.104087 13 H 2.199876 3.378867 4.000151 3.510248 2.119551 14 H 4.859741 4.109853 2.652421 2.062165 3.419528 15 H 4.858969 4.551448 3.357205 2.075660 2.765993 16 H 4.571155 3.418876 2.061684 2.651974 4.109425 6 7 8 9 10 6 C 0.000000 7 H 4.858417 0.000000 8 H 2.199839 4.809699 0.000000 9 H 3.357131 2.625544 2.369427 0.000000 10 C 4.205621 1.013828 4.589065 2.750714 0.000000 11 C 3.704948 3.813299 5.308762 4.616324 2.802937 12 H 2.068765 5.528639 4.261191 4.919881 4.615935 13 H 1.103022 5.949484 2.549720 4.261292 5.308189 14 H 4.571831 3.482367 5.946480 4.864398 2.546107 15 H 4.096043 4.821841 5.950102 5.528945 3.813108 16 H 4.859186 1.672752 5.520640 3.773432 1.023669 11 12 13 14 15 11 C 0.000000 12 H 2.751275 0.000000 13 H 4.589794 2.369399 0.000000 14 H 1.023771 3.774074 5.521408 0.000000 15 H 1.013659 2.626375 4.810604 1.672648 0.000000 16 H 2.545712 4.864014 5.945895 1.949031 3.481836 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 1.871739 0.709322 0.032260 2 6 0 0.701602 1.356689 0.052311 3 6 0 -0.646721 0.722414 0.001852 4 6 0 -0.647096 -0.722206 -0.001191 5 6 0 0.701117 -1.356964 -0.051634 6 6 0 1.871492 -0.710039 -0.032495 7 1 0 -1.852186 2.410393 -0.069042 8 1 0 2.819491 1.273140 0.054635 9 1 0 0.767991 2.458108 0.091825 10 6 0 -1.766210 1.400221 -0.066705 11 6 0 -1.767389 -1.399564 0.066173 12 1 0 0.767095 -2.458355 -0.091522 13 1 0 2.819043 -1.274145 -0.056775 14 1 0 -2.689825 -0.962837 0.146734 15 1 0 -1.854009 -2.409515 0.067444 16 1 0 -2.688806 0.963974 -0.146731 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4823737 2.2994387 1.3870147 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 328.2292670992 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= 4.36D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000974 0.000002 0.000118 Ang= 0.11 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) = -309.575475461 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0075 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 0.014711466 0.014236502 0.000322616 2 6 -0.018221550 0.035007522 0.001391564 3 6 0.054341238 0.008724180 0.001446943 4 6 0.053985211 -0.008973672 -0.001377464 5 6 -0.018331728 -0.035026944 -0.001458499 6 6 0.014711615 -0.014202823 -0.000398007 7 1 0.006443715 0.063913198 0.001311641 8 1 -0.009278495 -0.005470475 0.000017563 9 1 -0.008709537 -0.008873986 -0.000466054 10 6 0.003770632 0.002198587 -0.000157675 11 6 0.004162670 -0.001747694 0.000201895 12 1 -0.008709238 0.008846651 0.000478639 13 1 -0.009288948 0.005472040 0.000064265 14 1 -0.042961139 0.027531769 0.003968542 15 1 0.006434956 -0.064085460 -0.001350756 16 1 -0.043060868 -0.027549396 -0.003995212 ------------------------------------------------------------------- Cartesian Forces: Max 0.064085460 RMS 0.022406232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063305522 RMS 0.019283127 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 12 11 14 13 16 18 17 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99870. Iteration 1 RMS(Cart)= 0.09984528 RMS(Int)= 0.00364147 Iteration 2 RMS(Cart)= 0.00548750 RMS(Int)= 0.00003282 Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52737 0.01410 0.02600 0.00000 0.02600 2.55337 R2 2.68499 0.02810 0.05736 0.00000 0.05736 2.74236 R3 2.08438 -0.01077 -0.03087 0.00000 -0.03087 2.05352 R4 2.81742 -0.01654 -0.05392 0.00000 -0.05392 2.76350 R5 2.08649 -0.00939 -0.03187 0.00000 -0.03187 2.05463 R6 2.72994 0.05409 0.10223 0.00000 0.10223 2.83217 R7 2.47646 0.04815 0.07974 0.00000 0.07974 2.55620 R8 2.81762 -0.01662 -0.05411 0.00000 -0.05411 2.76350 R9 2.47721 0.04760 0.07900 0.00000 0.07900 2.55621 R10 2.52733 0.01413 0.02603 0.00000 0.02603 2.55336 R11 2.08642 -0.00937 -0.03179 0.00000 -0.03179 2.05463 R12 2.08441 -0.01078 -0.03089 0.00000 -0.03089 2.05352 R13 1.91586 0.06313 0.13664 0.00000 0.13664 2.05250 R14 1.93445 0.05086 0.11554 0.00000 0.11554 2.05000 R15 1.93465 0.05076 0.11535 0.00000 0.11535 2.04999 R16 1.91554 0.06331 0.13696 0.00000 0.13696 2.05250 A1 2.07609 0.00627 0.02860 0.00000 0.02860 2.10470 A2 2.09907 -0.00319 0.00145 0.00000 0.00145 2.10052 A3 2.10797 -0.00308 -0.03002 0.00000 -0.03002 2.07795 A4 2.19544 -0.01208 -0.05951 0.00000 -0.05951 2.13593 A5 2.01616 0.01456 0.08760 0.00000 0.08760 2.10376 A6 2.07142 -0.00248 -0.02808 0.00000 -0.02808 2.04334 A7 2.01057 0.00577 0.03077 0.00000 0.03077 2.04134 A8 2.15830 -0.02776 -0.07892 0.00000 -0.07892 2.07938 A9 2.11400 0.02199 0.04837 0.00000 0.04837 2.16237 A10 2.01037 0.00583 0.03096 0.00000 0.03096 2.04134 A11 2.11394 0.02200 0.04843 0.00000 0.04843 2.16237 A12 2.15858 -0.02782 -0.07920 0.00000 -0.07920 2.07938 A13 2.19553 -0.01210 -0.05960 0.00000 -0.05960 2.13593 A14 2.07138 -0.00247 -0.02804 0.00000 -0.02804 2.04334 A15 2.01613 0.01457 0.08763 0.00000 0.08763 2.10376 A16 2.07604 0.00629 0.02866 0.00000 0.02866 2.10470 A17 2.10801 -0.00309 -0.03006 0.00000 -0.03006 2.07795 A18 2.09910 -0.00320 0.00143 0.00000 0.00142 2.10052 A19 2.19928 -0.01103 -0.09469 0.00000 -0.09469 2.10458 A20 2.15745 -0.00077 -0.00936 0.00000 -0.00936 2.14809 A21 1.92625 0.01180 0.10424 0.00000 0.10424 2.03048 A22 2.15752 -0.00079 -0.00943 0.00000 -0.00943 2.14809 A23 2.19928 -0.01103 -0.09470 0.00000 -0.09470 2.10458 A24 1.92616 0.01182 0.10432 0.00000 0.10432 2.03048 D1 -0.00875 -0.00024 0.00172 0.00000 0.00172 -0.00703 D2 -3.13029 -0.00019 0.00120 0.00000 0.00120 -3.12909 D3 3.12128 -0.00010 0.00623 0.00000 0.00623 3.12751 D4 -0.00026 -0.00005 0.00571 0.00000 0.00571 0.00545 D5 -0.01695 -0.00012 -0.00247 0.00000 -0.00247 -0.01942 D6 3.13503 -0.00022 -0.00589 0.00000 -0.00589 3.12915 D7 3.13627 -0.00026 -0.00714 0.00000 -0.00714 3.12913 D8 0.00507 -0.00036 -0.01055 0.00000 -0.01055 -0.00549 D9 0.05652 0.00001 -0.00083 0.00000 -0.00083 0.05570 D10 -3.05832 -0.00064 -0.01310 0.00000 -0.01310 -3.07143 D11 -3.10570 0.00013 0.00091 0.00000 0.00091 -3.10479 D12 0.06264 -0.00052 -0.01137 0.00000 -0.01137 0.05127 D13 -0.07282 -0.00105 -0.00437 0.00000 -0.00437 -0.07719 D14 3.04383 -0.00125 0.00526 0.00000 0.00526 3.04910 D15 3.04277 -0.00125 0.00641 0.00000 0.00641 3.04918 D16 -0.12376 -0.00145 0.01604 0.00000 0.01604 -0.10772 D17 -0.02939 -0.00013 0.00289 0.00000 0.00289 -0.02650 D18 3.08821 0.00007 0.01932 0.00000 0.01932 3.10753 D19 3.14047 -0.00051 -0.00984 0.00000 -0.00984 3.13063 D20 -0.02511 -0.00031 0.00659 0.00000 0.00659 -0.01853 D21 0.05566 0.00002 0.00007 0.00000 0.00007 0.05573 D22 -3.10531 0.00010 0.00053 0.00000 0.00053 -3.10479 D23 -3.06028 -0.00059 -0.01104 0.00000 -0.01104 -3.07132 D24 0.06193 -0.00050 -0.01058 0.00000 -0.01058 0.05135 D25 -0.02691 -0.00026 0.00835 0.00000 0.00835 -0.01856 D26 3.13927 -0.00048 -0.00864 0.00000 -0.00864 3.13063 D27 3.08757 0.00010 0.01985 0.00000 0.01985 3.10742 D28 -0.02943 -0.00012 0.00286 0.00000 0.00286 -0.02658 D29 -0.00787 -0.00025 0.00080 0.00000 0.00080 -0.00707 D30 3.12338 -0.00015 0.00407 0.00000 0.00407 3.12746 D31 -3.13062 -0.00017 0.00152 0.00000 0.00152 -3.12909 D32 0.00064 -0.00007 0.00479 0.00000 0.00479 0.00543 Item Value Threshold Converged? Maximum Force 0.063306 0.000450 NO RMS Force 0.019283 0.000300 NO Maximum Displacement 0.335962 0.001800 NO RMS Displacement 0.102058 0.001200 NO Predicted change in Energy=-1.351398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290905 1.311710 0.021103 2 6 0 -1.453982 1.999202 0.038462 3 6 0 -2.756471 1.336113 -0.010511 4 6 0 -2.756478 -0.162603 -0.007607 5 6 0 -1.453997 -0.825703 -0.056655 6 6 0 -0.290913 -0.138224 -0.039323 7 1 0 -3.815598 3.174650 -0.060835 8 1 0 0.658992 1.838922 0.045680 9 1 0 -1.452875 3.085945 0.072047 10 6 0 -3.877659 2.090350 -0.072343 11 6 0 -3.877665 -0.916828 0.054377 12 1 0 -1.452903 -1.912446 -0.090241 13 1 0 0.658978 -0.665446 -0.063905 14 1 0 -4.873577 -0.492450 0.124207 15 1 0 -3.815616 -2.001129 0.042868 16 1 0 -4.873586 1.665981 -0.142011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351183 0.000000 3 C 2.465890 1.462383 0.000000 4 C 2.872886 2.524285 1.498719 0.000000 5 C 2.434618 2.826506 2.524286 1.462383 0.000000 6 C 1.451192 2.434618 2.872887 2.465890 1.351182 7 H 3.987571 2.639842 2.122380 3.501688 4.645428 8 H 1.086674 2.119056 3.452732 3.959088 3.402267 9 H 2.121481 1.087263 2.183595 3.501255 3.913765 10 C 3.671487 2.427920 1.352685 2.517346 3.791800 11 C 4.222835 3.791797 2.517346 1.352685 2.427921 12 H 3.428968 3.913765 3.501255 2.183596 1.087262 13 H 2.195142 3.402268 3.959089 3.452733 2.119056 14 H 4.926105 4.231940 2.800702 2.146691 3.440537 15 H 4.837248 4.645426 3.501689 2.122381 2.639844 16 H 4.599248 3.440538 2.146691 2.800702 4.231946 6 7 8 9 10 6 C 0.000000 7 H 4.837251 0.000000 8 H 2.195142 4.670917 0.000000 9 H 3.428968 2.368118 2.452702 0.000000 10 C 4.222840 1.086135 4.545145 2.625192 0.000000 11 C 3.671484 4.093570 5.308059 4.679969 3.009847 12 H 2.121480 5.609076 4.307126 5.001025 4.679972 13 H 1.086674 5.896454 2.506764 4.307127 5.308065 14 H 4.599243 3.821149 6.004230 4.950639 2.775129 15 H 3.987569 5.176817 5.896449 5.609074 4.093571 16 H 4.926114 1.844454 5.538462 3.709903 1.084811 11 12 13 14 15 11 C 0.000000 12 H 2.625194 0.000000 13 H 4.545142 2.452701 0.000000 14 H 1.084811 3.709905 5.538455 0.000000 15 H 1.086136 2.368121 4.670915 1.844454 0.000000 16 H 2.775127 4.950646 6.004242 2.174786 3.821149 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 1.843278 0.724940 0.030988 2 6 0 0.680194 1.412404 0.049028 3 6 0 -0.622288 0.749357 -0.000689 4 6 0 -0.622283 -0.749361 0.000640 5 6 0 0.680205 -1.412399 -0.049059 6 6 0 1.843284 -0.724929 -0.030962 7 1 0 -1.681427 2.587937 -0.049118 8 1 0 2.793169 1.252134 0.056154 9 1 0 0.681291 2.499111 0.083756 10 6 0 -1.743479 1.503649 -0.061769 11 6 0 -1.743466 -1.503660 0.061790 12 1 0 0.681310 -2.499106 -0.083787 13 1 0 2.793180 -1.252118 -0.056064 14 1 0 -2.739384 -1.079364 0.132031 15 1 0 -1.681408 -2.587948 0.049143 16 1 0 -2.739401 1.079346 -0.131918 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1574351 2.3773610 1.3579099 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 323.8639022558 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= 4.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000973 -0.000002 -0.000118 Ang= -0.11 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605968785 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 0.000098337 -0.000116055 -0.000050519 2 6 -0.000082138 0.000093989 0.000014526 3 6 0.000040005 -0.000016997 0.000097166 4 6 0.000040609 0.000017071 -0.000092823 5 6 -0.000082763 -0.000094036 -0.000016366 6 6 0.000098356 0.000116185 0.000050814 7 1 -0.000032068 -0.000059184 0.000026958 8 1 0.000029756 -0.000038061 0.000015058 9 1 -0.000057073 0.000026477 0.000013828 10 6 -0.000035960 0.000083904 -0.000083205 11 6 -0.000035488 -0.000084308 0.000083038 12 1 -0.000057110 -0.000026647 -0.000013614 13 1 0.000029664 0.000038126 -0.000016023 14 1 0.000038800 -0.000019270 0.000055943 15 1 -0.000032037 0.000059378 -0.000026440 16 1 0.000039109 0.000019428 -0.000058342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116185 RMS 0.000059492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167442 RMS 0.000046238 Search for a local minimum. Step number 19 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 3 4 5 6 7 9 10 8 12 11 14 13 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.75191 0.00001 0.01456 0.01719 0.01841 Eigenvalues --- 0.01871 0.01985 0.02071 0.02229 0.02423 Eigenvalues --- 0.02583 0.02836 0.02836 0.03094 0.10581 Eigenvalues --- 0.15488 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16544 0.22000 0.22268 0.24411 0.24998 Eigenvalues --- 0.26378 0.28854 0.32125 0.34034 0.34423 Eigenvalues --- 0.34810 0.34965 0.35021 0.35987 0.35995 Eigenvalues --- 0.36060 0.36737 0.41702 0.52778 0.53126 Eigenvalues --- 0.56419 0.58454 RFO step: Lambda=-7.51905517D-01 EMin=-7.51905497D-01 I= 1 Eig= -7.52D-01 Dot1= 5.55D-05 I= 1 Stepn= 4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.55D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= -4.26D-05. Quartic linear search produced a step of -0.00642. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13569351 RMS(Int)= 0.00489102 Iteration 2 RMS(Cart)= 0.00691418 RMS(Int)= 0.00045938 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00045931 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55337 0.00017 0.00000 0.07170 0.07176 2.62513 R2 2.74236 -0.00004 0.00000 0.06087 0.06098 2.80334 R3 2.05352 0.00001 0.00000 0.01211 0.01211 2.06562 R4 2.76350 -0.00001 0.00000 0.07270 0.07265 2.83615 R5 2.05463 0.00003 0.00000 0.02839 0.02839 2.08302 R6 2.83217 0.00004 0.00000 -0.14027 -0.14039 2.69177 R7 2.55620 0.00005 0.00000 -0.03201 -0.03201 2.52419 R8 2.76350 -0.00001 0.00000 0.07271 0.07266 2.83616 R9 2.55621 0.00005 0.00000 -0.03188 -0.03188 2.52433 R10 2.55336 0.00017 0.00000 0.07171 0.07177 2.62514 R11 2.05463 0.00003 0.00000 0.02847 0.02847 2.08309 R12 2.05352 0.00001 0.00000 0.01207 0.01207 2.06559 R13 2.05250 -0.00006 0.00000 0.00494 0.00494 2.05744 R14 2.05000 -0.00004 0.00000 0.00150 0.00150 2.05150 R15 2.04999 -0.00004 0.00000 0.00149 0.00149 2.05149 R16 2.05250 -0.00006 0.00000 0.00510 0.00510 2.05760 A1 2.10470 0.00001 0.00000 0.00335 0.00356 2.10826 A2 2.10052 0.00004 0.00000 0.09664 0.09650 2.19702 A3 2.07795 -0.00005 0.00000 -0.09992 -0.10005 1.97789 A4 2.13593 -0.00004 0.00000 -0.04868 -0.04862 2.08731 A5 2.10376 0.00008 0.00000 0.13804 0.13802 2.24177 A6 2.04334 -0.00004 0.00000 -0.08935 -0.08938 1.95396 A7 2.04134 0.00003 0.00000 0.04501 0.04471 2.08605 A8 2.07938 -0.00001 0.00000 0.06231 0.06234 2.14172 A9 2.16237 -0.00001 0.00000 -0.10703 -0.10697 2.05540 A10 2.04134 0.00003 0.00000 0.04510 0.04480 2.08614 A11 2.16237 -0.00001 0.00000 -0.10704 -0.10697 2.05540 A12 2.07938 -0.00001 0.00000 0.06220 0.06225 2.14163 A13 2.13593 -0.00004 0.00000 -0.04878 -0.04871 2.08722 A14 2.04334 -0.00004 0.00000 -0.08936 -0.08939 1.95396 A15 2.10376 0.00008 0.00000 0.13809 0.13806 2.24182 A16 2.10470 0.00001 0.00000 0.00334 0.00356 2.10826 A17 2.07795 -0.00005 0.00000 -0.09995 -0.10007 1.97788 A18 2.10052 0.00004 0.00000 0.09665 0.09653 2.19705 A19 2.10458 0.00003 0.00000 -0.02291 -0.02310 2.08148 A20 2.14809 -0.00001 0.00000 0.01160 0.01141 2.15950 A21 2.03048 -0.00002 0.00000 0.01154 0.01135 2.04183 A22 2.14809 -0.00001 0.00000 0.01157 0.01136 2.15945 A23 2.10458 0.00003 0.00000 -0.02289 -0.02310 2.08148 A24 2.03048 -0.00002 0.00000 0.01157 0.01136 2.04184 D1 -0.00703 0.00000 0.00000 0.00509 0.00505 -0.00198 D2 -3.12909 0.00001 0.00000 0.00550 0.00484 -3.12425 D3 3.12751 0.00000 0.00000 0.01567 0.01654 -3.13914 D4 0.00545 0.00001 0.00000 0.01608 0.01633 0.02178 D5 -0.01942 -0.00001 0.00000 -0.00613 -0.00596 -0.02538 D6 3.12915 -0.00001 0.00000 -0.01426 -0.01383 3.11531 D7 3.12913 -0.00001 0.00000 -0.01735 -0.01684 3.11229 D8 -0.00549 -0.00001 0.00000 -0.02548 -0.02471 -0.03020 D9 0.05570 0.00002 0.00000 0.00480 0.00479 0.06048 D10 -3.07143 0.00005 0.00000 -0.01590 -0.01752 -3.08895 D11 -3.10479 0.00001 0.00000 0.00680 0.00736 -3.09742 D12 0.05127 0.00004 0.00000 -0.01390 -0.01494 0.03633 D13 -0.07719 -0.00003 0.00000 -0.01280 -0.01295 -0.09014 D14 3.04910 -0.00006 0.00000 0.00801 0.00730 3.05640 D15 3.04918 -0.00006 0.00000 0.01061 0.00973 3.05891 D16 -0.10772 -0.00009 0.00000 0.03142 0.02998 -0.07774 D17 -0.02650 -0.00004 0.00000 -0.00014 -0.00037 -0.02687 D18 3.10753 -0.00007 0.00000 0.03768 0.03745 -3.13821 D19 3.13063 -0.00001 0.00000 -0.02385 -0.02362 3.10701 D20 -0.01853 -0.00004 0.00000 0.01398 0.01420 -0.00432 D21 0.05573 0.00002 0.00000 0.00782 0.00774 0.06347 D22 -3.10479 0.00001 0.00000 0.00653 0.00728 -3.09751 D23 -3.07132 0.00005 0.00000 -0.01040 -0.01200 -3.08332 D24 0.05135 0.00004 0.00000 -0.01169 -0.01246 0.03889 D25 -0.01856 -0.00004 0.00000 0.01729 0.01744 -0.00111 D26 3.13063 -0.00001 0.00000 -0.02206 -0.02189 3.10874 D27 3.10742 -0.00006 0.00000 0.03834 0.03817 -3.13759 D28 -0.02658 -0.00004 0.00000 -0.00101 -0.00116 -0.02774 D29 -0.00707 0.00000 0.00000 0.00197 0.00207 -0.00500 D30 3.12746 0.00000 0.00000 0.00942 0.01016 3.13761 D31 -3.12909 0.00001 0.00000 0.00579 0.00546 -3.12363 D32 0.00543 0.00001 0.00000 0.01324 0.01355 0.01898 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.498408 0.001800 NO RMS Displacement 0.136483 0.001200 NO Predicted change in Energy=-7.181447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226892 1.327839 0.020841 2 6 0 -1.420077 2.039112 0.033309 3 6 0 -2.724729 1.298994 -0.017572 4 6 0 -2.724697 -0.125358 -0.003112 5 6 0 -1.420116 -0.865553 -0.054886 6 6 0 -0.226892 -0.154390 -0.039633 7 1 0 -3.935760 3.008893 -0.047226 8 1 0 0.776698 1.759553 0.056310 9 1 0 -1.566655 3.131261 0.060852 10 6 0 -3.905872 1.920751 -0.067931 11 6 0 -3.905723 -0.747171 0.051027 12 1 0 -1.566784 -1.957736 -0.082236 13 1 0 0.776769 -0.586297 -0.069733 14 1 0 -4.858898 -0.228704 0.085367 15 1 0 -3.935568 -1.835434 0.032058 16 1 0 -4.859059 1.402285 -0.102123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389157 0.000000 3 C 2.498299 1.500826 0.000000 4 C 2.889876 2.527507 1.424426 0.000000 5 C 2.498097 2.906004 2.527582 1.500833 0.000000 6 C 1.483461 2.498092 2.889983 2.498241 1.389162 7 H 4.072626 2.697336 2.095526 3.360379 4.619508 8 H 1.093082 2.214611 3.532359 3.976957 3.424842 9 H 2.246976 1.102285 2.168982 3.456981 4.001174 10 C 3.727509 2.490670 1.335746 2.363459 3.733985 11 C 4.223787 3.733915 2.363524 1.335816 2.490677 12 H 3.549780 4.001209 3.457067 2.169016 1.102326 13 H 2.163204 3.424840 3.977126 3.532303 2.214613 14 H 4.886970 4.119610 2.626621 2.138533 3.500067 15 H 4.874495 4.619502 3.360541 2.095663 2.697355 16 H 4.634397 3.500070 2.138501 2.626595 4.119666 6 7 8 9 10 6 C 0.000000 7 H 4.874640 0.000000 8 H 2.163232 4.876354 0.000000 9 H 3.549727 2.374723 2.715310 0.000000 10 C 4.223968 1.088750 4.686991 2.637016 0.000000 11 C 3.727386 3.757469 5.311192 4.529191 2.670572 12 H 2.247039 5.502788 4.396514 5.091008 4.529260 13 H 1.093063 5.927380 2.349233 4.396467 5.311537 14 H 4.634289 3.369243 5.976115 4.704129 2.356250 15 H 4.072509 4.844976 5.927054 5.502784 3.757632 16 H 4.887138 1.853830 5.649292 3.722344 1.085607 11 12 13 14 15 11 C 0.000000 12 H 2.637018 0.000000 13 H 4.686811 2.715372 0.000000 14 H 1.085601 3.722319 5.649131 0.000000 15 H 1.088837 2.374691 4.876149 1.853905 0.000000 16 H 2.356367 4.704170 5.976460 1.641730 3.369520 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 1.889093 0.741306 0.029113 2 6 0 0.695840 1.452495 0.039831 3 6 0 -0.608735 0.712148 -0.009677 4 6 0 -0.608575 -0.712169 0.007867 5 6 0 0.696083 -1.452355 -0.042074 6 6 0 1.889239 -0.741050 -0.028152 7 1 0 -1.819918 2.421867 -0.043247 8 1 0 2.892637 1.173189 0.063824 9 1 0 0.549156 2.544687 0.064983 10 6 0 -1.789926 1.333685 -0.061591 11 6 0 -1.789553 -1.333973 0.063144 12 1 0 0.549521 -2.544608 -0.067086 13 1 0 2.892946 -1.172928 -0.057139 14 1 0 -2.742782 -0.815520 0.096194 15 1 0 -1.819295 -2.422277 0.046527 16 1 0 -2.743060 0.815059 -0.094827 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4177845 2.2712922 1.3659366 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 323.9884445737 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= 5.39D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002503 0.000000 -0.000042 Ang= 0.29 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) = -309.579052773 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0104 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 -0.029028418 0.001607295 0.000165051 2 6 0.001916578 -0.020743664 -0.001991254 3 6 0.025741606 0.035385360 0.001400023 4 6 0.025671347 -0.035442925 -0.001468712 5 6 0.001919330 0.020728156 0.002252105 6 6 -0.029031765 -0.001611802 -0.000073648 7 1 -0.003080747 -0.000407781 -0.000600408 8 1 -0.008563331 0.007665033 -0.000305264 9 1 0.014088508 -0.008891725 0.000235511 10 6 -0.005084469 0.039490606 -0.000016166 11 6 -0.005018642 -0.039502060 -0.000122134 12 1 0.014095805 0.008916832 -0.000225415 13 1 -0.008557179 -0.007663283 0.000092843 14 1 0.004004419 -0.010298461 0.002014214 15 1 -0.003075915 0.000468726 0.000573785 16 1 0.004002874 0.010299692 -0.001930531 ------------------------------------------------------------------- Cartesian Forces: Max 0.039502060 RMS 0.014905345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081962095 RMS 0.020398807 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 12 11 14 13 16 18 20 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99876. Iteration 1 RMS(Cart)= 0.13572366 RMS(Int)= 0.00491999 Iteration 2 RMS(Cart)= 0.00686154 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 -0.04601 -0.07167 0.00000 -0.07167 2.55345 R2 2.80334 -0.01754 -0.06090 0.00000 -0.06091 2.74243 R3 2.06562 -0.00484 -0.01209 0.00000 -0.01209 2.05353 R4 2.83615 -0.02021 -0.07256 0.00000 -0.07256 2.76359 R5 2.08302 -0.01068 -0.02835 0.00000 -0.02835 2.05466 R6 2.69177 0.08196 0.14022 0.00000 0.14022 2.83199 R7 2.52419 0.02676 0.03197 0.00000 0.03197 2.55617 R8 2.83616 -0.02021 -0.07257 0.00000 -0.07257 2.76359 R9 2.52433 0.02668 0.03184 0.00000 0.03184 2.55617 R10 2.62514 -0.04602 -0.07168 0.00000 -0.07168 2.55345 R11 2.08309 -0.01070 -0.02843 0.00000 -0.02843 2.05466 R12 2.06559 -0.00483 -0.01206 0.00000 -0.01206 2.05353 R13 2.05744 -0.00033 -0.00493 0.00000 -0.00493 2.05250 R14 2.05150 -0.00837 -0.00150 0.00000 -0.00150 2.05000 R15 2.05149 -0.00837 -0.00149 0.00000 -0.00149 2.05000 R16 2.05760 -0.00039 -0.00510 0.00000 -0.00510 2.05251 A1 2.10826 0.00712 -0.00356 0.00000 -0.00356 2.10470 A2 2.19702 -0.01431 -0.09638 0.00000 -0.09638 2.10064 A3 1.97789 0.00719 0.09993 0.00000 0.09993 2.07782 A4 2.08731 0.01200 0.04856 0.00000 0.04856 2.13587 A5 2.24177 -0.01933 -0.13785 0.00000 -0.13785 2.10393 A6 1.95396 0.00731 0.08927 0.00000 0.08927 2.04323 A7 2.08605 -0.01916 -0.04465 0.00000 -0.04465 2.04139 A8 2.14172 -0.04726 -0.06226 0.00000 -0.06226 2.07946 A9 2.05540 0.06643 0.10684 0.00000 0.10684 2.16224 A10 2.08614 -0.01917 -0.04475 0.00000 -0.04475 2.04139 A11 2.05540 0.06643 0.10683 0.00000 0.10683 2.16224 A12 2.14163 -0.04726 -0.06218 0.00000 -0.06218 2.07946 A13 2.08722 0.01201 0.04865 0.00000 0.04865 2.13587 A14 1.95396 0.00731 0.08928 0.00000 0.08928 2.04323 A15 2.24182 -0.01933 -0.13789 0.00000 -0.13789 2.10393 A16 2.10826 0.00712 -0.00356 0.00000 -0.00356 2.10470 A17 1.97788 0.00720 0.09995 0.00000 0.09995 2.07782 A18 2.19705 -0.01432 -0.09641 0.00000 -0.09641 2.10064 A19 2.08148 -0.00062 0.02308 0.00000 0.02308 2.10456 A20 2.15950 0.00771 -0.01139 0.00000 -0.01139 2.14811 A21 2.04183 -0.00704 -0.01134 0.00000 -0.01134 2.03050 A22 2.15945 0.00772 -0.01134 0.00000 -0.01134 2.14811 A23 2.08148 -0.00062 0.02307 0.00000 0.02307 2.10456 A24 2.04184 -0.00704 -0.01134 0.00000 -0.01134 2.03050 D1 -0.00198 -0.00040 -0.00505 0.00000 -0.00505 -0.00703 D2 -3.12425 0.00028 -0.00484 0.00000 -0.00483 -3.12909 D3 -3.13914 -0.00104 -0.01652 0.00000 -0.01652 3.12753 D4 0.02178 -0.00036 -0.01631 0.00000 -0.01631 0.00547 D5 -0.02538 -0.00104 0.00595 0.00000 0.00595 -0.01943 D6 3.11531 -0.00065 0.01382 0.00000 0.01382 3.12913 D7 3.11229 -0.00053 0.01681 0.00000 0.01681 3.12911 D8 -0.03020 -0.00013 0.02468 0.00000 0.02468 -0.00552 D9 0.06048 0.00036 -0.00478 0.00000 -0.00478 0.05570 D10 -3.08895 0.00193 0.01750 0.00000 0.01750 -3.07145 D11 -3.09742 -0.00051 -0.00736 0.00000 -0.00736 -3.10478 D12 0.03633 0.00106 0.01492 0.00000 0.01493 0.05126 D13 -0.09014 0.00022 0.01293 0.00000 0.01293 -0.07721 D14 3.05640 -0.00082 -0.00729 0.00000 -0.00729 3.04911 D15 3.05891 -0.00078 -0.00972 0.00000 -0.00972 3.04919 D16 -0.07774 -0.00182 -0.02994 0.00000 -0.02994 -0.10768 D17 -0.02687 -0.00012 0.00037 0.00000 0.00037 -0.02650 D18 -3.13821 -0.00240 -0.03740 0.00000 -0.03740 3.10757 D19 3.10701 0.00106 0.02359 0.00000 0.02359 3.13060 D20 -0.00432 -0.00122 -0.01418 0.00000 -0.01418 -0.01851 D21 0.06347 0.00033 -0.00773 0.00000 -0.00773 0.05574 D22 -3.09751 -0.00049 -0.00727 0.00000 -0.00727 -3.10478 D23 -3.08332 0.00176 0.01199 0.00000 0.01199 -3.07133 D24 0.03889 0.00094 0.01245 0.00000 0.01245 0.05133 D25 -0.00111 -0.00128 -0.01742 0.00000 -0.01742 -0.01854 D26 3.10874 0.00103 0.02186 0.00000 0.02186 3.13061 D27 -3.13759 -0.00245 -0.03812 0.00000 -0.03812 3.10747 D28 -0.02774 -0.00015 0.00116 0.00000 0.00116 -0.02658 D29 -0.00500 -0.00041 -0.00207 0.00000 -0.00207 -0.00707 D30 3.13761 -0.00087 -0.01015 0.00000 -0.01015 3.12747 D31 -3.12363 0.00014 -0.00545 0.00000 -0.00545 -3.12909 D32 0.01898 -0.00032 -0.01353 0.00000 -0.01353 0.00545 Item Value Threshold Converged? Maximum Force 0.081962 0.000450 NO RMS Force 0.020399 0.000300 NO Maximum Displacement 0.497792 0.001800 NO RMS Displacement 0.136314 0.001200 NO Predicted change in Energy=-2.432129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290821 1.311730 0.021104 2 6 0 -1.453935 1.999250 0.038458 3 6 0 -2.756430 1.336068 -0.010519 4 6 0 -2.756437 -0.162557 -0.007602 5 6 0 -1.453951 -0.825752 -0.056656 6 6 0 -0.290829 -0.138243 -0.039325 7 1 0 -3.815754 3.174453 -0.060818 8 1 0 0.659148 1.838828 0.045695 9 1 0 -1.453010 3.086013 0.072038 10 6 0 -3.877701 2.090143 -0.072337 11 6 0 -3.877707 -0.916621 0.054373 12 1 0 -1.453037 -1.912514 -0.090236 13 1 0 0.659134 -0.665352 -0.063915 14 1 0 -4.873573 -0.492124 0.124159 15 1 0 -3.815772 -2.000932 0.042854 16 1 0 -4.873582 1.665655 -0.141961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351230 0.000000 3 C 2.465932 1.462430 0.000000 4 C 2.872909 2.524290 1.498627 0.000000 5 C 2.434696 2.826603 2.524291 1.462431 0.000000 6 C 1.451232 2.434697 2.872910 2.465932 1.351229 7 H 3.987681 2.639913 2.122347 3.501516 4.645403 8 H 1.086682 2.119176 3.452839 3.959116 3.402300 9 H 2.121640 1.087281 2.183581 3.501209 3.913881 10 C 3.671562 2.427999 1.352664 2.517157 3.791735 11 C 4.222844 3.791732 2.517157 1.352665 2.427999 12 H 3.429124 3.913881 3.501209 2.183582 1.087281 13 H 2.195107 3.402301 3.959117 3.452839 2.119177 14 H 4.926066 4.231809 2.800485 2.146681 3.440613 15 H 4.837301 4.645401 3.501517 2.122348 2.639915 16 H 4.599300 3.440614 2.146681 2.800485 4.231816 6 7 8 9 10 6 C 0.000000 7 H 4.837305 0.000000 8 H 2.195107 4.671187 0.000000 9 H 3.429124 2.368128 2.453034 0.000000 10 C 4.222849 1.086139 4.545337 2.625210 0.000000 11 C 3.671559 4.093164 5.308072 4.679802 3.009433 12 H 2.121640 5.608968 4.307246 5.001160 4.679805 13 H 1.086682 5.896502 2.506577 4.307247 5.308079 14 H 4.599294 3.820600 6.004206 4.950356 2.774613 15 H 3.987679 5.176423 5.896496 5.608966 4.093165 16 H 4.926075 1.844466 5.538620 3.709922 1.084812 11 12 13 14 15 11 C 0.000000 12 H 2.625212 0.000000 13 H 4.545334 2.453034 0.000000 14 H 1.084812 3.709924 5.538612 0.000000 15 H 1.086139 2.368131 4.671184 1.844466 0.000000 16 H 2.774611 4.950363 6.004218 2.174128 3.820600 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 1.843338 0.724961 0.030987 2 6 0 0.680217 1.412453 0.049018 3 6 0 -0.622270 0.749311 -0.000701 4 6 0 -0.622264 -0.749315 0.000649 5 6 0 0.680229 -1.412448 -0.049051 6 6 0 1.843345 -0.724949 -0.030959 7 1 0 -1.681607 2.587739 -0.049114 8 1 0 2.793302 1.252040 0.056163 9 1 0 0.681132 2.499180 0.083735 10 6 0 -1.743545 1.503442 -0.061771 11 6 0 -1.743531 -1.503453 0.061794 12 1 0 0.681152 -2.499174 -0.083768 13 1 0 2.793313 -1.252023 -0.056066 14 1 0 -2.739402 -1.079038 0.131989 15 1 0 -1.681586 -2.587751 0.049143 16 1 0 -2.739420 1.079019 -0.131875 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1577485 2.3772101 1.3579184 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 323.8633600682 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= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002500 0.000000 0.000042 Ang= -0.29 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605968817 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 0.000057920 -0.000112717 -0.000050211 2 6 -0.000077493 0.000067010 0.000011509 3 6 0.000072840 0.000013270 0.000099288 4 6 0.000073370 -0.000013263 -0.000094970 5 6 -0.000078112 -0.000067082 -0.000013140 6 6 0.000057932 0.000112843 0.000050687 7 1 -0.000036393 -0.000059689 0.000026157 8 1 0.000017849 -0.000029231 0.000014686 9 1 -0.000039720 0.000012515 0.000013993 10 6 -0.000037639 0.000122598 -0.000082276 11 6 -0.000037102 -0.000123012 0.000081896 12 1 -0.000039751 -0.000012649 -0.000013777 13 1 0.000017769 0.000029294 -0.000015877 14 1 0.000042295 -0.000023744 0.000057739 15 1 -0.000036366 0.000059958 -0.000025666 16 1 0.000042602 0.000023899 -0.000060038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123012 RMS 0.000058540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105380 RMS 0.000043339 Search for a local minimum. Step number 21 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 3 4 5 6 7 9 10 8 12 11 14 13 16 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.11105 0.00012 0.01456 0.01775 0.01842 Eigenvalues --- 0.01954 0.01989 0.02098 0.02389 0.02441 Eigenvalues --- 0.02588 0.02836 0.02836 0.08123 0.10640 Eigenvalues --- 0.15484 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16133 0.21888 0.22000 0.24411 0.24998 Eigenvalues --- 0.26193 0.29022 0.33194 0.34034 0.34810 Eigenvalues --- 0.34945 0.34965 0.35344 0.35995 0.36059 Eigenvalues --- 0.36065 0.39379 0.48004 0.53126 0.54501 Eigenvalues --- 0.56419 0.60973 RFO step: Lambda=-1.11048691D-01 EMin=-1.11048674D-01 I= 1 Eig= -1.11D-01 Dot1= 1.79D-05 I= 1 Stepn= 4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.79D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= 2.50D-05. Quartic linear search produced a step of -0.05038. Maximum step size ( 0.175) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07332500 RMS(Int)= 0.00336355 Iteration 2 RMS(Cart)= 0.00379985 RMS(Int)= 0.00136965 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00136964 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55345 0.00011 0.00000 0.02332 0.02326 2.57671 R2 2.74243 -0.00006 0.00000 -0.05574 -0.05583 2.68660 R3 2.05353 0.00000 0.00000 0.00863 0.00863 2.06216 R4 2.76359 -0.00004 0.00000 -0.03262 -0.03260 2.73099 R5 2.05466 0.00001 0.00000 0.01512 0.01512 2.06978 R6 2.83199 0.00010 0.00001 0.03621 0.03646 2.86845 R7 2.55617 0.00008 0.00000 0.02944 0.02944 2.58561 R8 2.76359 -0.00004 0.00000 -0.03257 -0.03262 2.73098 R9 2.55617 0.00008 0.00000 0.03000 0.03000 2.58617 R10 2.55345 0.00011 0.00000 0.02328 0.02317 2.57662 R11 2.05466 0.00001 0.00000 0.01509 0.01509 2.06975 R12 2.05353 0.00000 0.00000 0.00864 0.00864 2.06217 R13 2.05250 -0.00006 0.00000 -0.03775 -0.03775 2.01475 R14 2.05000 -0.00004 0.00000 -0.03621 -0.03621 2.01379 R15 2.05000 -0.00004 0.00000 -0.03617 -0.03617 2.01383 R16 2.05251 -0.00006 0.00000 -0.03776 -0.03777 2.01474 A1 2.10470 0.00002 0.00000 0.01008 0.00973 2.11443 A2 2.10064 0.00003 -0.00001 0.03729 0.03704 2.13768 A3 2.07782 -0.00004 0.00001 -0.04712 -0.04727 2.03055 A4 2.13587 -0.00003 0.00000 -0.01222 -0.01220 2.12367 A5 2.10393 0.00005 -0.00001 0.07165 0.07160 2.17552 A6 2.04323 -0.00003 0.00001 -0.05952 -0.05950 1.98373 A7 2.04139 0.00001 0.00000 0.00009 -0.00064 2.04075 A8 2.07946 -0.00005 0.00000 -0.04152 -0.04271 2.03675 A9 2.16224 0.00004 0.00001 0.04262 0.04099 2.20323 A10 2.04139 0.00001 0.00000 0.00013 -0.00044 2.04096 A11 2.16224 0.00004 0.00001 0.04267 0.04139 2.20363 A12 2.07946 -0.00005 0.00000 -0.04175 -0.04266 2.03680 A13 2.13587 -0.00003 0.00000 -0.01242 -0.01260 2.12327 A14 2.04323 -0.00003 0.00001 -0.05963 -0.05957 1.98366 A15 2.10393 0.00005 -0.00001 0.07169 0.07160 2.17553 A16 2.10470 0.00002 0.00000 0.01006 0.00979 2.11449 A17 2.07782 -0.00004 0.00001 -0.04714 -0.04714 2.03068 A18 2.10064 0.00003 -0.00001 0.03725 0.03719 2.13783 A19 2.10456 0.00004 0.00000 -0.03494 -0.03828 2.06628 A20 2.14811 -0.00001 0.00000 -0.01575 -0.01908 2.12903 A21 2.03050 -0.00003 0.00000 0.05162 0.04825 2.07875 A22 2.14811 -0.00001 0.00000 -0.01584 -0.01951 2.12859 A23 2.10456 0.00004 0.00000 -0.03492 -0.03860 2.06595 A24 2.03050 -0.00003 0.00000 0.05174 0.04802 2.07852 D1 -0.00703 0.00000 0.00000 0.01681 0.01692 0.00989 D2 -3.12909 0.00001 0.00000 0.02283 0.02350 -3.10558 D3 3.12753 0.00000 0.00000 0.05939 0.06023 -3.09543 D4 0.00547 0.00001 0.00000 0.06542 0.06681 0.07228 D5 -0.01943 -0.00001 0.00000 -0.03790 -0.03849 -0.05792 D6 3.12913 -0.00001 0.00000 -0.06601 -0.06559 3.06354 D7 3.12911 -0.00001 0.00000 -0.08027 -0.07958 3.04953 D8 -0.00552 -0.00001 0.00000 -0.10838 -0.10668 -0.11220 D9 0.05570 0.00002 0.00000 0.03495 0.03484 0.09054 D10 -3.07145 0.00005 0.00000 -0.05277 -0.05014 -3.12158 D11 -3.10478 0.00001 0.00000 0.03049 0.03027 -3.07451 D12 0.05126 0.00004 0.00000 -0.05722 -0.05470 -0.00344 D13 -0.07721 -0.00003 0.00000 -0.06628 -0.06653 -0.14373 D14 3.04911 -0.00006 0.00000 0.01423 0.01563 3.06474 D15 3.04919 -0.00006 0.00000 0.02522 0.02681 3.07600 D16 -0.10768 -0.00010 0.00000 0.10574 0.10897 0.00129 D17 -0.02650 -0.00004 0.00000 -0.02138 -0.02130 -0.04780 D18 3.10757 -0.00007 0.00000 0.13267 0.13233 -3.04328 D19 3.13060 -0.00001 0.00000 -0.11512 -0.11478 3.01582 D20 -0.01851 -0.00004 0.00000 0.03893 0.03885 0.02034 D21 0.05574 0.00002 0.00000 0.04870 0.04853 0.10427 D22 -3.10478 0.00001 0.00000 0.02791 0.02827 -3.07651 D23 -3.07133 0.00005 0.00000 -0.02857 -0.02635 -3.09768 D24 0.05133 0.00004 0.00000 -0.04937 -0.04661 0.00473 D25 -0.01854 -0.00004 0.00000 0.05422 0.05407 0.03554 D26 3.13061 -0.00001 0.00000 -0.10766 -0.10732 3.02329 D27 3.10747 -0.00007 0.00000 0.13675 0.13641 -3.03931 D28 -0.02658 -0.00004 0.00000 -0.02514 -0.02499 -0.05157 D29 -0.00707 0.00000 0.00000 0.00258 0.00270 -0.00437 D30 3.12747 0.00000 0.00000 0.03072 0.03115 -3.12457 D31 -3.12909 0.00001 0.00000 0.02550 0.02676 -3.10233 D32 0.00545 0.00001 0.00000 0.05364 0.05521 0.06065 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.189630 0.001800 NO RMS Displacement 0.073631 0.001200 NO Predicted change in Energy=-1.054282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309444 1.297094 0.015234 2 6 0 -1.475765 2.003297 0.001002 3 6 0 -2.761018 1.344835 -0.054645 4 6 0 -2.760836 -0.170959 0.025664 5 6 0 -1.475874 -0.829599 -0.034197 6 6 0 -0.309364 -0.123661 -0.036332 7 1 0 -3.722724 3.207727 -0.027893 8 1 0 0.666185 1.778626 0.099485 9 1 0 -1.541856 3.096570 0.005946 10 6 0 -3.864697 2.152811 -0.088706 11 6 0 -3.864246 -0.978968 0.075800 12 1 0 -1.542124 -1.922857 -0.036899 13 1 0 0.667596 -0.606078 -0.096794 14 1 0 -4.853734 -0.586008 0.029379 15 1 0 -3.722415 -2.034166 0.019882 16 1 0 -4.853941 1.759381 -0.041614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363536 0.000000 3 C 2.453034 1.445179 0.000000 4 C 2.857378 2.525748 1.517920 0.000000 5 C 2.426072 2.833115 2.525902 1.445171 0.000000 6 C 1.421690 2.426074 2.857870 2.452712 1.363488 7 H 3.911887 2.549570 2.096655 3.513348 4.620431 8 H 1.091249 2.155952 3.457984 3.943451 3.377740 9 H 2.181064 1.095280 2.135088 3.487556 3.926929 10 C 3.658262 2.395286 1.368244 2.575169 3.821547 11 C 4.221462 3.821563 2.575693 1.368542 2.395565 12 H 3.448232 3.926898 3.487669 2.135023 1.095267 13 H 2.142246 3.378225 3.945026 3.458102 2.156002 14 H 4.919029 4.256287 2.848628 2.133659 3.387229 15 H 4.769244 4.620487 3.513900 2.096714 2.549677 16 H 4.568303 3.387238 2.133623 2.848127 4.256079 6 7 8 9 10 6 C 0.000000 7 H 4.769616 0.000000 8 H 2.142157 4.617475 0.000000 9 H 3.448291 2.183960 2.573164 0.000000 10 C 4.222021 1.066162 4.550200 2.509029 0.000000 11 C 3.658048 4.190370 5.303743 4.691310 3.136097 12 H 2.181010 5.574764 4.312332 5.019610 4.691279 13 H 1.091253 5.815906 2.392768 4.312985 5.305960 14 H 4.568302 3.959153 6.005491 4.952824 2.914322 15 H 3.911791 5.242111 5.814080 5.574898 4.190802 16 H 4.919253 1.837811 5.521963 3.572148 1.065650 11 12 13 14 15 11 C 0.000000 12 H 2.509159 0.000000 13 H 4.550432 2.573006 0.000000 14 H 1.065673 3.571879 5.522808 0.000000 15 H 1.066155 2.183869 4.617927 1.837698 0.000000 16 H 2.914076 4.952478 6.007147 2.346464 3.959184 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 1.829981 0.710847 0.036815 2 6 0 0.663286 1.416553 0.030794 3 6 0 -0.621568 0.758172 -0.034206 4 6 0 -0.620620 -0.758527 0.026679 5 6 0 0.664741 -1.415660 -0.040692 6 6 0 1.830869 -0.709129 -0.032946 7 1 0 -1.584304 2.620054 0.015717 8 1 0 2.805288 1.191781 0.127928 9 1 0 0.596598 2.509637 0.049695 10 6 0 -1.725661 1.565928 -0.058706 11 6 0 -1.723627 -1.567701 0.065668 12 1 0 0.599087 -2.508829 -0.057446 13 1 0 2.808134 -1.190211 -0.098882 14 1 0 -2.713295 -1.174707 0.023575 15 1 0 -1.581183 -2.622020 -0.003660 16 1 0 -2.714725 1.171399 -0.017368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0568417 2.4260956 1.3541001 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 323.7940415054 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= 5.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000799 -0.000016 -0.000266 Ang= -0.10 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) = -309.598141317 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0098 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 -0.003260664 0.024479707 0.003068455 2 6 0.011590889 0.000617489 -0.003224796 3 6 -0.015889355 -0.005003424 0.007552642 4 6 -0.016166894 0.004795847 -0.007540022 5 6 0.011575296 -0.000623389 0.004144146 6 6 -0.003147399 -0.024510661 -0.002452352 7 1 -0.002294198 0.014278089 -0.002570820 8 1 -0.004675610 0.003797035 -0.002442685 9 1 0.009109691 -0.005133846 0.001306785 10 6 0.019836740 -0.025399772 0.005314200 11 6 0.020004712 0.025566534 -0.006360014 12 1 0.009128486 0.005125215 -0.001351793 13 1 -0.004763785 -0.003737772 0.001542599 14 1 -0.014394822 0.002726260 0.002641757 15 1 -0.002262232 -0.014268086 0.002588659 16 1 -0.014390854 -0.002709227 -0.002216760 ------------------------------------------------------------------- Cartesian Forces: Max 0.025566534 RMS 0.010748533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019608761 RMS 0.007148061 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 12 11 14 13 16 18 20 22 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99884. Iteration 1 RMS(Cart)= 0.07324207 RMS(Int)= 0.00299489 Iteration 2 RMS(Cart)= 0.00379198 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57671 -0.01127 -0.02323 0.00000 -0.02323 2.55348 R2 2.68660 0.01961 0.05576 0.00000 0.05576 2.74237 R3 2.06216 -0.00269 -0.00862 0.00000 -0.00862 2.05354 R4 2.73099 0.01318 0.03256 0.00000 0.03256 2.76355 R5 2.06978 -0.00567 -0.01510 0.00000 -0.01510 2.05468 R6 2.86845 -0.01502 -0.03642 0.00000 -0.03642 2.83204 R7 2.58561 -0.01072 -0.02941 0.00000 -0.02941 2.55620 R8 2.73098 0.01317 0.03258 0.00000 0.03258 2.76356 R9 2.58617 -0.01102 -0.02997 0.00000 -0.02997 2.55620 R10 2.57662 -0.01124 -0.02314 0.00000 -0.02314 2.55348 R11 2.06975 -0.00566 -0.01507 0.00000 -0.01507 2.05468 R12 2.06217 -0.00270 -0.00863 0.00000 -0.00863 2.05354 R13 2.01475 0.01368 0.03771 0.00000 0.03771 2.05246 R14 2.01379 0.01426 0.03617 0.00000 0.03617 2.04996 R15 2.01383 0.01426 0.03612 0.00000 0.03612 2.04995 R16 2.01474 0.01368 0.03772 0.00000 0.03772 2.05246 A1 2.11443 -0.00191 -0.00972 0.00000 -0.00972 2.10471 A2 2.13768 -0.00464 -0.03699 0.00000 -0.03699 2.10068 A3 2.03055 0.00656 0.04722 0.00000 0.04722 2.07777 A4 2.12367 0.00144 0.01219 0.00000 0.01219 2.13586 A5 2.17552 -0.00982 -0.07151 0.00000 -0.07151 2.10401 A6 1.98373 0.00839 0.05943 0.00000 0.05943 2.04316 A7 2.04075 0.00060 0.00064 0.00000 0.00064 2.04139 A8 2.03675 0.01307 0.04266 0.00000 0.04266 2.07941 A9 2.20323 -0.01356 -0.04094 0.00000 -0.04094 2.16229 A10 2.04096 0.00057 0.00044 0.00000 0.00044 2.04139 A11 2.20363 -0.01361 -0.04134 0.00000 -0.04134 2.16229 A12 2.03680 0.01314 0.04261 0.00000 0.04261 2.07941 A13 2.12327 0.00146 0.01259 0.00000 0.01259 2.13586 A14 1.98366 0.00840 0.05950 0.00000 0.05950 2.04316 A15 2.17553 -0.00982 -0.07152 0.00000 -0.07152 2.10401 A16 2.11449 -0.00189 -0.00977 0.00000 -0.00977 2.10471 A17 2.03068 0.00655 0.04708 0.00000 0.04708 2.07777 A18 2.13783 -0.00465 -0.03715 0.00000 -0.03715 2.10068 A19 2.06628 0.00415 0.03823 0.00000 0.03823 2.10451 A20 2.12903 0.00131 0.01906 0.00000 0.01906 2.14809 A21 2.07875 -0.00470 -0.04820 0.00000 -0.04819 2.03056 A22 2.12859 0.00140 0.01949 0.00000 0.01950 2.14809 A23 2.06595 0.00414 0.03856 0.00000 0.03856 2.10451 A24 2.07852 -0.00470 -0.04797 0.00000 -0.04796 2.03056 D1 0.00989 -0.00003 -0.01690 0.00000 -0.01690 -0.00701 D2 -3.10558 -0.00086 -0.02348 0.00000 -0.02348 -3.12906 D3 -3.09543 -0.00055 -0.06016 0.00000 -0.06016 3.12760 D4 0.07228 -0.00138 -0.06674 0.00000 -0.06674 0.00554 D5 -0.05792 0.00091 0.03844 0.00000 0.03844 -0.01948 D6 3.06354 0.00081 0.06551 0.00000 0.06551 3.12905 D7 3.04953 0.00119 0.07949 0.00000 0.07948 3.12901 D8 -0.11220 0.00108 0.10656 0.00000 0.10656 -0.00564 D9 0.09054 -0.00127 -0.03480 0.00000 -0.03480 0.05574 D10 -3.12158 -0.00014 0.05008 0.00000 0.05007 -3.07151 D11 -3.07451 -0.00077 -0.03024 0.00000 -0.03024 -3.10474 D12 -0.00344 0.00036 0.05464 0.00000 0.05463 0.05119 D13 -0.14373 0.00226 0.06645 0.00000 0.06645 -0.07728 D14 3.06474 -0.00006 -0.01562 0.00000 -0.01562 3.04912 D15 3.07600 -0.00029 -0.02678 0.00000 -0.02678 3.04922 D16 0.00129 -0.00261 -0.10884 0.00000 -0.10884 -0.10756 D17 -0.04780 0.00202 0.02127 0.00000 0.02127 -0.02653 D18 -3.04328 -0.00361 -0.13218 0.00000 -0.13218 3.10773 D19 3.01582 0.00407 0.11465 0.00000 0.11465 3.13046 D20 0.02034 -0.00156 -0.03880 0.00000 -0.03880 -0.01846 D21 0.10427 -0.00159 -0.04847 0.00000 -0.04847 0.05580 D22 -3.07651 -0.00070 -0.02824 0.00000 -0.02824 -3.10475 D23 -3.09768 -0.00049 0.02632 0.00000 0.02632 -3.07136 D24 0.00473 0.00039 0.04655 0.00000 0.04655 0.05128 D25 0.03554 -0.00198 -0.05401 0.00000 -0.05401 -0.01847 D26 3.02329 0.00393 0.10720 0.00000 0.10720 3.13048 D27 -3.03931 -0.00387 -0.13625 0.00000 -0.13625 3.10762 D28 -0.05157 0.00203 0.02496 0.00000 0.02496 -0.02661 D29 -0.00437 0.00032 -0.00269 0.00000 -0.00269 -0.00706 D30 -3.12457 0.00029 -0.03111 0.00000 -0.03111 3.12750 D31 -3.10233 -0.00112 -0.02672 0.00000 -0.02673 -3.12906 D32 0.06065 -0.00115 -0.05514 0.00000 -0.05514 0.00551 Item Value Threshold Converged? Maximum Force 0.019609 0.000450 NO RMS Force 0.007148 0.000300 NO Maximum Displacement 0.189402 0.001800 NO RMS Displacement 0.073546 0.001200 NO Predicted change in Energy=-4.702953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290840 1.311713 0.021098 2 6 0 -1.453959 1.999256 0.038416 3 6 0 -2.756433 1.336079 -0.010569 4 6 0 -2.756440 -0.162567 -0.007565 5 6 0 -1.453974 -0.825757 -0.056632 6 6 0 -0.290848 -0.138226 -0.039322 7 1 0 -3.815650 3.174497 -0.060770 8 1 0 0.659162 1.838759 0.045757 9 1 0 -1.453111 3.086028 0.071966 10 6 0 -3.877687 2.090216 -0.072353 11 6 0 -3.877692 -0.916694 0.054393 12 1 0 -1.453138 -1.912529 -0.090178 13 1 0 0.659149 -0.665284 -0.063953 14 1 0 -4.873557 -0.492232 0.124045 15 1 0 -3.815667 -2.000976 0.042819 16 1 0 -4.873568 1.665763 -0.141841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351244 0.000000 3 C 2.465917 1.462410 0.000000 4 C 2.872892 2.524292 1.498649 0.000000 5 C 2.434686 2.826611 2.524293 1.462411 0.000000 6 C 1.451198 2.434687 2.872893 2.465917 1.351244 7 H 3.987600 2.639814 2.122320 3.501536 4.645381 8 H 1.086687 2.119220 3.452846 3.959102 3.402274 9 H 2.121711 1.087290 2.183525 3.501195 3.913898 10 C 3.671549 2.427962 1.352682 2.517226 3.791771 11 C 4.222844 3.791768 2.517226 1.352683 2.427963 12 H 3.429148 3.913898 3.501195 2.183526 1.087290 13 H 2.195046 3.402274 3.959103 3.452847 2.119220 14 H 4.926065 4.231844 2.800546 2.146668 3.440557 15 H 4.837229 4.645378 3.501537 2.122321 2.639815 16 H 4.599271 3.440558 2.146668 2.800545 4.231850 6 7 8 9 10 6 C 0.000000 7 H 4.837233 0.000000 8 H 2.195046 4.671134 0.000000 9 H 3.429148 2.367918 2.453175 0.000000 10 C 4.222850 1.086116 4.545347 2.625078 0.000000 11 C 3.671545 4.093282 5.308073 4.679817 3.009581 12 H 2.121710 5.608936 4.307255 5.001186 4.679821 13 H 1.086687 5.896418 2.506444 4.307256 5.308081 14 H 4.599265 3.820762 6.004218 4.950365 2.774774 15 H 3.987597 5.176509 5.896411 5.608933 4.093283 16 H 4.926075 1.844462 5.538612 3.709770 1.084790 11 12 13 14 15 11 C 0.000000 12 H 2.625081 0.000000 13 H 4.545342 2.453174 0.000000 14 H 1.084789 3.709771 5.538603 0.000000 15 H 1.086116 2.367922 4.671129 1.844462 0.000000 16 H 2.774773 4.950372 6.004232 2.174314 3.820763 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 1.843324 0.724944 0.030993 2 6 0 0.680199 1.412458 0.048996 3 6 0 -0.622268 0.749322 -0.000740 4 6 0 -0.622262 -0.749327 0.000679 5 6 0 0.680212 -1.412452 -0.049041 6 6 0 1.843331 -0.724930 -0.030961 7 1 0 -1.681499 2.587783 -0.049035 8 1 0 2.793321 1.251972 0.056245 9 1 0 0.681036 2.499195 0.083695 10 6 0 -1.743526 1.503515 -0.061766 11 6 0 -1.743509 -1.503528 0.061798 12 1 0 0.681059 -2.499188 -0.083738 13 1 0 2.793333 -1.251953 -0.056114 14 1 0 -2.739381 -1.079149 0.131862 15 1 0 -1.681474 -2.587797 0.049079 16 1 0 -2.739401 1.079127 -0.131741 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576289 2.3772625 1.3579125 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 323.8630969950 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= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000798 0.000016 0.000266 Ang= 0.10 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.605968828 A.U. after 6 cycles NFock= 6 Conv=0.61D-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 0.000053452 -0.000085171 -0.000046616 2 6 -0.000063615 0.000067511 0.000007520 3 6 0.000053118 0.000007005 0.000107625 4 6 0.000053444 -0.000007188 -0.000103487 5 6 -0.000064262 -0.000067651 -0.000008109 6 6 0.000053491 0.000085286 0.000047837 7 1 -0.000039828 -0.000044409 0.000022011 8 1 0.000011992 -0.000025228 0.000012097 9 1 -0.000029577 0.000005767 0.000015304 10 6 -0.000012669 0.000093023 -0.000073211 11 6 -0.000011897 -0.000093179 0.000071897 12 1 -0.000029593 -0.000005911 -0.000015146 13 1 0.000011904 0.000025326 -0.000014250 14 1 0.000026792 -0.000020299 0.000062270 15 1 -0.000039799 0.000044681 -0.000021634 16 1 0.000027047 0.000020439 -0.000064108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107625 RMS 0.000050194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096779 RMS 0.000038108 Search for a local minimum. Step number 23 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 3 4 5 6 7 9 10 8 12 11 14 13 16 18 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00085 0.00680 0.01457 0.01822 0.01842 Eigenvalues --- 0.01973 0.01992 0.02115 0.02419 0.02555 Eigenvalues --- 0.02780 0.02836 0.02836 0.10185 0.11584 Eigenvalues --- 0.15499 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16293 0.22000 0.22494 0.24411 0.24998 Eigenvalues --- 0.28009 0.29344 0.32534 0.34034 0.34810 Eigenvalues --- 0.34905 0.34965 0.35908 0.35995 0.36059 Eigenvalues --- 0.36099 0.39578 0.45646 0.53126 0.53601 Eigenvalues --- 0.56419 0.60446 RFO step: Lambda=-8.96335953D-04 EMin=-8.51557963D-04 I= 1 Eig= -8.52D-04 Dot1= 8.75D-05 I= 1 Stepn= 4.37D-01 RXN= 4.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.75D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.37D-01 in eigenvector direction(s). Step.Grad= -1.36D-06. Quartic linear search produced a step of -0.00205. Iteration 1 RMS(Cart)= 0.10340122 RMS(Int)= 0.00326594 Iteration 2 RMS(Cart)= 0.00495105 RMS(Int)= 0.00034380 Iteration 3 RMS(Cart)= 0.00000691 RMS(Int)= 0.00034376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55348 0.00009 0.00000 0.00543 0.00561 2.55909 R2 2.74237 -0.00004 0.00000 -0.00431 -0.00396 2.73841 R3 2.05354 0.00000 0.00000 0.00086 0.00086 2.05440 R4 2.76355 -0.00002 0.00000 -0.00247 -0.00263 2.76093 R5 2.05468 0.00001 0.00000 0.00102 0.00102 2.05570 R6 2.83204 0.00008 0.00000 0.00036 0.00000 2.83204 R7 2.55620 0.00006 0.00000 0.00136 0.00136 2.55756 R8 2.76356 -0.00002 0.00000 -0.00248 -0.00264 2.76092 R9 2.55620 0.00006 0.00000 0.00138 0.00138 2.55758 R10 2.55348 0.00009 0.00000 0.00543 0.00561 2.55909 R11 2.05468 0.00001 0.00000 0.00102 0.00102 2.05570 R12 2.05354 0.00000 0.00000 0.00086 0.00086 2.05440 R13 2.05246 -0.00005 0.00000 -0.00223 -0.00223 2.05023 R14 2.04996 -0.00003 0.00000 0.00069 0.00069 2.05064 R15 2.04995 -0.00003 0.00000 0.00069 0.00069 2.05065 R16 2.05246 -0.00005 0.00000 -0.00223 -0.00223 2.05023 A1 2.10471 0.00002 0.00000 0.00076 0.00046 2.10517 A2 2.10068 0.00002 0.00000 0.00219 0.00227 2.10295 A3 2.07777 -0.00004 0.00000 -0.00306 -0.00298 2.07479 A4 2.13586 -0.00003 0.00000 -0.00379 -0.00473 2.13113 A5 2.10401 0.00004 0.00000 0.00259 0.00282 2.10683 A6 2.04316 -0.00002 0.00000 0.00066 0.00089 2.04406 A7 2.04139 0.00001 0.00000 -0.00069 -0.00229 2.03910 A8 2.07941 -0.00003 0.00000 0.00356 0.00400 2.08341 A9 2.16229 0.00002 0.00000 -0.00338 -0.00294 2.15935 A10 2.04139 0.00001 0.00000 -0.00067 -0.00225 2.03915 A11 2.16229 0.00002 0.00000 -0.00336 -0.00289 2.15940 A12 2.07941 -0.00003 0.00000 0.00353 0.00400 2.08341 A13 2.13586 -0.00003 0.00000 -0.00379 -0.00470 2.13116 A14 2.04316 -0.00002 0.00000 0.00067 0.00092 2.04408 A15 2.10401 0.00004 0.00000 0.00260 0.00284 2.10685 A16 2.10471 0.00002 0.00000 0.00078 0.00048 2.10519 A17 2.07777 -0.00004 0.00000 -0.00307 -0.00298 2.07479 A18 2.10068 0.00002 0.00000 0.00219 0.00227 2.10296 A19 2.10451 0.00004 0.00000 0.00628 0.00621 2.11073 A20 2.14809 -0.00001 0.00000 -0.00463 -0.00470 2.14339 A21 2.03056 -0.00003 0.00000 -0.00178 -0.00185 2.02871 A22 2.14809 -0.00001 0.00000 -0.00465 -0.00472 2.14337 A23 2.10451 0.00004 0.00000 0.00629 0.00621 2.11073 A24 2.03056 -0.00003 0.00000 -0.00178 -0.00185 2.02871 D1 -0.00701 0.00000 0.00000 -0.01469 -0.01468 -0.02169 D2 -3.12906 0.00001 0.00000 0.01941 0.01939 -3.10967 D3 3.12760 0.00000 0.00000 -0.03292 -0.03292 3.09468 D4 0.00554 0.00001 0.00000 0.00118 0.00116 0.00671 D5 -0.01948 -0.00001 0.00000 -0.02539 -0.02531 -0.04479 D6 3.12905 -0.00001 0.00000 -0.00845 -0.00843 3.12062 D7 3.12901 -0.00001 0.00000 -0.00741 -0.00739 3.12162 D8 -0.00564 -0.00001 0.00000 0.00952 0.00949 0.00385 D9 0.05574 0.00002 0.00000 0.08660 0.08647 0.14221 D10 -3.07151 0.00005 0.00000 0.12542 0.12538 -2.94613 D11 -3.10474 0.00001 0.00000 0.05364 0.05357 -3.05117 D12 0.05119 0.00004 0.00000 0.09247 0.09249 0.14368 D13 -0.07728 -0.00003 0.00000 -0.11744 -0.11753 -0.19481 D14 3.04912 -0.00006 0.00000 -0.15603 -0.15605 2.89307 D15 3.04922 -0.00006 0.00000 -0.15823 -0.15824 2.89098 D16 -0.10756 -0.00010 0.00000 -0.19682 -0.19676 -0.30432 D17 -0.02653 -0.00004 0.00000 -0.04881 -0.04885 -0.07538 D18 3.10773 -0.00007 0.00000 -0.07118 -0.07122 3.03651 D19 3.13046 -0.00001 0.00000 -0.00715 -0.00711 3.12335 D20 -0.01846 -0.00004 0.00000 -0.02952 -0.02948 -0.04795 D21 0.05580 0.00002 0.00000 0.08485 0.08472 0.14052 D22 -3.10475 0.00001 0.00000 0.05379 0.05373 -3.05102 D23 -3.07136 0.00005 0.00000 0.12159 0.12154 -2.94982 D24 0.05128 0.00004 0.00000 0.09053 0.09055 0.14183 D25 -0.01847 -0.00004 0.00000 -0.03152 -0.03148 -0.04996 D26 3.13048 -0.00001 0.00000 -0.00849 -0.00845 3.12203 D27 3.10762 -0.00007 0.00000 -0.07094 -0.07098 3.03664 D28 -0.02661 -0.00004 0.00000 -0.04790 -0.04795 -0.07455 D29 -0.00706 0.00000 0.00000 -0.01288 -0.01287 -0.01994 D30 3.12750 0.00000 0.00000 -0.03006 -0.03005 3.09745 D31 -3.12906 0.00001 0.00000 0.01925 0.01924 -3.10982 D32 0.00551 0.00001 0.00000 0.00207 0.00206 0.00756 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.433304 0.001800 NO RMS Displacement 0.103414 0.001200 NO Predicted change in Energy=-1.576444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295829 1.306848 0.071605 2 6 0 -1.460952 1.995093 0.123532 3 6 0 -2.758493 1.336065 -0.005502 4 6 0 -2.758488 -0.162575 -0.010692 5 6 0 -1.460983 -0.821650 -0.139800 6 6 0 -0.295875 -0.133232 -0.089876 7 1 0 -3.821564 3.171437 -0.146098 8 1 0 0.656152 1.828904 0.126998 9 1 0 -1.462315 3.079069 0.215003 10 6 0 -3.871000 2.088003 -0.174656 11 6 0 -3.871311 -0.914576 0.156193 12 1 0 -1.462373 -1.905616 -0.231415 13 1 0 0.656077 -0.655058 -0.147851 14 1 0 -4.847867 -0.484031 0.352490 15 1 0 -3.821964 -1.997984 0.126516 16 1 0 -4.847469 1.657350 -0.371136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354211 0.000000 3 C 2.464044 1.461020 0.000000 4 C 2.868913 2.521337 1.498649 0.000000 5 C 2.435730 2.829026 2.521370 1.461016 0.000000 6 C 1.449105 2.435716 2.868874 2.464060 1.354212 7 H 3.994358 2.651221 2.125670 3.502013 4.638656 8 H 1.087143 2.123619 3.452571 3.955339 3.402776 9 H 2.126504 1.087830 2.183292 3.498465 3.916823 10 C 3.667792 2.430202 1.353401 2.515883 3.778290 11 C 4.210219 3.778501 2.515929 1.353415 2.430211 12 H 3.431118 3.916825 3.498494 2.183306 1.087831 13 H 2.191657 3.402758 3.955266 3.452623 2.123620 14 H 4.899713 4.203531 2.793992 2.144934 3.439087 15 H 4.833069 4.638863 3.502040 2.125685 2.651210 16 H 4.586534 3.439079 2.144932 2.793902 4.203242 6 7 8 9 10 6 C 0.000000 7 H 4.832647 0.000000 8 H 2.191659 4.682618 0.000000 9 H 3.431094 2.388511 2.461413 0.000000 10 C 4.209820 1.084937 4.544582 2.633593 0.000000 11 C 3.668077 4.097482 5.293907 4.664325 3.020752 12 H 2.126522 5.599065 4.308509 5.004635 4.664086 13 H 1.087142 5.889935 2.499122 4.308475 5.293348 14 H 4.586870 3.829404 5.974507 4.916966 2.801341 15 H 3.994675 5.176604 5.890551 5.599307 4.097365 16 H 4.899214 1.842711 5.528780 3.718080 1.085154 11 12 13 14 15 11 C 0.000000 12 H 2.633511 0.000000 13 H 4.545001 2.461444 0.000000 14 H 1.085156 3.717986 5.529285 0.000000 15 H 1.084937 2.388371 4.683116 1.842714 0.000000 16 H 2.801029 4.916617 5.973785 2.260342 3.828940 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 1.839894 0.719519 0.080835 2 6 0 0.674968 1.408066 0.133190 3 6 0 -0.622761 0.749494 0.003730 4 6 0 -0.623187 -0.749143 -0.002408 5 6 0 0.674129 -1.408510 -0.131925 6 6 0 1.839434 -0.720458 -0.081558 7 1 0 -1.685303 2.585259 -0.135712 8 1 0 2.792024 1.241267 0.136564 9 1 0 0.673917 2.491985 0.225347 10 6 0 -1.735051 1.501858 -0.164955 11 6 0 -1.736227 -1.500930 0.163993 12 1 0 0.672428 -2.492417 -0.224226 13 1 0 2.791237 -1.242522 -0.139856 14 1 0 -2.712661 -1.070228 0.360556 15 1 0 -1.687192 -2.584333 0.133631 16 1 0 -2.711642 1.071610 -0.361715 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1450249 2.3774249 1.3661579 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 323.8795108759 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= 5.19D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 0.000003 0.000150 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) = -309.605941952 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.001707615 0.002040973 -0.000231886 2 6 0.002238597 -0.000222710 0.000322844 3 6 -0.000406474 -0.000721781 -0.001099054 4 6 -0.000442399 0.000681397 0.001055107 5 6 0.002235555 0.000259625 -0.000406031 6 6 -0.001698413 -0.002044196 0.000201063 7 1 0.000531724 0.000842472 0.000290830 8 1 -0.000458664 0.000141393 0.000430595 9 1 0.000267502 -0.000351728 -0.000105530 10 6 -0.000558005 -0.001883074 -0.000277014 11 6 -0.000543405 0.001894252 0.000379529 12 1 0.000264925 0.000354032 0.000111177 13 1 -0.000457946 -0.000147990 -0.000360534 14 1 0.000097115 0.000521357 -0.000431415 15 1 0.000533765 -0.000841246 -0.000277438 16 1 0.000103736 -0.000522777 0.000397757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238597 RMS 0.000918684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251882 RMS 0.000708237 Search for a local minimum. Step number 24 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 6 7 8 12 11 14 13 16 15 18 17 19 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00051 0.00967 0.01460 0.01841 0.01850 Eigenvalues --- 0.01987 0.02011 0.02119 0.02421 0.02569 Eigenvalues --- 0.02836 0.02838 0.02929 0.11102 0.12110 Eigenvalues --- 0.15405 0.15980 0.15997 0.16000 0.16000 Eigenvalues --- 0.16220 0.21189 0.22000 0.24258 0.24970 Eigenvalues --- 0.28103 0.31013 0.31827 0.34014 0.34810 Eigenvalues --- 0.34901 0.34965 0.35618 0.35995 0.36040 Eigenvalues --- 0.36060 0.40077 0.48161 0.52072 0.53105 Eigenvalues --- 0.56419 0.60172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-6.82122496D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26655 0.73345 Iteration 1 RMS(Cart)= 0.02860892 RMS(Int)= 0.00048680 Iteration 2 RMS(Cart)= 0.00058678 RMS(Int)= 0.00027449 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 -0.00225 -0.00411 -0.00162 -0.00588 2.55320 R2 2.73841 0.00143 0.00290 0.00246 0.00507 2.74348 R3 2.05440 -0.00031 -0.00063 -0.00079 -0.00142 2.05298 R4 2.76093 0.00041 0.00193 0.00006 0.00212 2.76305 R5 2.05570 -0.00036 -0.00075 -0.00137 -0.00212 2.05359 R6 2.83204 -0.00210 0.00000 -0.00417 -0.00388 2.82816 R7 2.55756 -0.00098 -0.00100 -0.00127 -0.00226 2.55529 R8 2.76092 0.00041 0.00193 0.00004 0.00211 2.76303 R9 2.55758 -0.00099 -0.00101 -0.00129 -0.00230 2.55528 R10 2.55909 -0.00225 -0.00411 -0.00162 -0.00589 2.55320 R11 2.05570 -0.00036 -0.00075 -0.00137 -0.00212 2.05358 R12 2.05440 -0.00031 -0.00063 -0.00079 -0.00142 2.05298 R13 2.05023 0.00087 0.00163 0.00164 0.00327 2.05350 R14 2.05064 0.00004 -0.00050 0.00090 0.00040 2.05104 R15 2.05065 0.00004 -0.00051 0.00090 0.00039 2.05104 R16 2.05023 0.00087 0.00163 0.00163 0.00327 2.05350 A1 2.10517 0.00017 -0.00034 -0.00055 -0.00069 2.10448 A2 2.10295 -0.00048 -0.00167 -0.00287 -0.00464 2.09831 A3 2.07479 0.00031 0.00218 0.00348 0.00556 2.08035 A4 2.13113 -0.00050 0.00347 -0.00286 0.00135 2.13247 A5 2.10683 -0.00002 -0.00207 -0.00202 -0.00430 2.10252 A6 2.04406 0.00053 -0.00066 0.00423 0.00336 2.04742 A7 2.03910 0.00033 0.00168 -0.00280 0.00000 2.03910 A8 2.08341 0.00144 -0.00293 0.00553 0.00204 2.08545 A9 2.15935 -0.00175 0.00215 -0.00248 -0.00089 2.15846 A10 2.03915 0.00031 0.00165 -0.00286 -0.00008 2.03907 A11 2.15940 -0.00175 0.00212 -0.00254 -0.00095 2.15844 A12 2.08341 0.00146 -0.00294 0.00551 0.00204 2.08545 A13 2.13116 -0.00049 0.00345 -0.00287 0.00129 2.13245 A14 2.04408 0.00052 -0.00067 0.00418 0.00330 2.04738 A15 2.10685 -0.00002 -0.00209 -0.00206 -0.00435 2.10250 A16 2.10519 0.00017 -0.00035 -0.00057 -0.00073 2.10447 A17 2.07479 0.00031 0.00219 0.00348 0.00557 2.08036 A18 2.10296 -0.00048 -0.00167 -0.00288 -0.00464 2.09831 A19 2.11073 -0.00036 -0.00456 -0.00102 -0.00561 2.10512 A20 2.14339 -0.00036 0.00344 -0.00150 0.00191 2.14530 A21 2.02871 0.00073 0.00136 0.00272 0.00405 2.03275 A22 2.14337 -0.00036 0.00346 -0.00149 0.00194 2.14531 A23 2.11073 -0.00036 -0.00456 -0.00101 -0.00561 2.10512 A24 2.02871 0.00073 0.00135 0.00273 0.00404 2.03275 D1 -0.02169 0.00004 0.01077 -0.00303 0.00773 -0.01396 D2 -3.10967 -0.00001 -0.01422 0.01164 -0.00255 -3.11222 D3 3.09468 0.00018 0.02414 -0.00027 0.02381 3.11849 D4 0.00671 0.00014 -0.00085 0.01440 0.01353 0.02023 D5 -0.04479 -0.00003 0.01857 -0.02350 -0.00497 -0.04976 D6 3.12062 -0.00013 0.00618 -0.02455 -0.01841 3.10222 D7 3.12162 -0.00016 0.00542 -0.02612 -0.02074 3.10088 D8 0.00385 -0.00026 -0.00696 -0.02718 -0.03418 -0.03033 D9 0.14221 0.00008 -0.06342 0.05422 -0.00912 0.13309 D10 -2.94613 -0.00016 -0.09196 0.04949 -0.04246 -2.98859 D11 -3.05117 0.00011 -0.03929 0.03988 0.00063 -3.05054 D12 0.14368 -0.00013 -0.06784 0.03515 -0.03272 0.11096 D13 -0.19481 -0.00019 0.08620 -0.07841 0.00789 -0.18692 D14 2.89307 0.00014 0.11445 -0.07575 0.03870 2.93178 D15 2.89098 0.00018 0.11606 -0.07319 0.04286 2.93384 D16 -0.30432 0.00050 0.14431 -0.07053 0.07368 -0.23064 D17 -0.07538 0.00001 0.03583 -0.02062 0.01525 -0.06013 D18 3.03651 0.00050 0.05224 -0.01225 0.04004 3.07654 D19 3.12335 -0.00032 0.00521 -0.02571 -0.02054 3.10281 D20 -0.04795 0.00016 0.02162 -0.01733 0.00425 -0.04370 D21 0.14052 0.00011 -0.06214 0.05645 -0.00561 0.13491 D22 -3.05102 0.00009 -0.03941 0.03935 -0.00002 -3.05104 D23 -2.94982 -0.00010 -0.08915 0.05416 -0.03498 -2.98480 D24 0.14183 -0.00012 -0.06642 0.03706 -0.02939 0.11244 D25 -0.04996 0.00021 0.02309 -0.01474 0.00831 -0.04165 D26 3.12203 -0.00029 0.00620 -0.02413 -0.01797 3.10406 D27 3.03664 0.00051 0.05206 -0.01227 0.03983 3.07647 D28 -0.07455 0.00001 0.03517 -0.02166 0.01355 -0.06100 D29 -0.01994 0.00000 0.00944 -0.00533 0.00409 -0.01584 D30 3.09745 0.00011 0.02204 -0.00417 0.01781 3.11526 D31 -3.10982 0.00001 -0.01411 0.01220 -0.00189 -3.11171 D32 0.00756 0.00012 -0.00151 0.01336 0.01183 0.01939 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.129711 0.001800 NO RMS Displacement 0.028633 0.001200 NO Predicted change in Energy=-1.107958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294345 1.309240 0.060479 2 6 0 -1.457178 1.996242 0.096709 3 6 0 -2.756222 1.335028 -0.017918 4 6 0 -2.756230 -0.161486 -0.002031 5 6 0 -1.457205 -0.822673 -0.116911 6 6 0 -0.294331 -0.135847 -0.078836 7 1 0 -3.821200 3.168242 -0.123035 8 1 0 0.653895 1.835219 0.127029 9 1 0 -1.454558 3.080223 0.173632 10 6 0 -3.874245 2.083315 -0.154097 11 6 0 -3.873974 -0.909715 0.136673 12 1 0 -1.454596 -1.906687 -0.193356 13 1 0 0.653959 -0.662079 -0.142622 14 1 0 -4.858383 -0.477484 0.285446 15 1 0 -3.820891 -1.994667 0.106647 16 1 0 -4.858750 1.651174 -0.302496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351097 0.000000 3 C 2.463260 1.462142 0.000000 4 C 2.868417 2.520531 1.496598 0.000000 5 C 2.434905 2.826997 2.520499 1.462132 0.000000 6 C 1.451786 2.434919 2.868465 2.463230 1.351095 7 H 3.991024 2.647729 2.122711 3.497984 4.638524 8 H 1.086389 2.117422 3.449652 3.953788 3.403034 9 H 2.120207 1.086710 2.185573 3.497697 3.913696 10 C 3.668913 2.431605 1.352203 2.512412 3.779977 11 C 4.212281 3.779826 2.512396 1.352197 2.431594 12 H 3.428236 3.913694 3.497674 2.185540 1.086710 13 H 2.196959 3.403064 3.953900 3.449601 2.117420 14 H 4.906468 4.209886 2.792187 2.145121 3.442245 15 H 4.832646 4.638383 3.497986 2.122703 2.647747 16 H 4.591564 3.442257 2.145124 2.792240 4.210091 6 7 8 9 10 6 C 0.000000 7 H 4.832987 0.000000 8 H 2.196955 4.676104 0.000000 9 H 3.428261 2.386787 2.449036 0.000000 10 C 4.212616 1.086667 4.543637 2.637446 0.000000 11 C 3.668673 4.086559 5.294936 4.666320 3.007121 12 H 2.120190 5.600059 4.306999 5.000396 4.666515 13 H 1.086390 5.890568 2.511814 4.307050 5.295465 14 H 4.591295 3.812338 5.979874 4.925019 2.778384 15 H 3.990771 5.168016 5.890005 5.599869 4.086658 16 H 4.906872 1.846676 5.532415 3.722554 1.085365 11 12 13 14 15 11 C 0.000000 12 H 2.637473 0.000000 13 H 4.543292 2.449006 0.000000 14 H 1.085365 3.722584 5.532018 0.000000 15 H 1.086665 2.386859 4.675705 1.846673 0.000000 16 H 2.778633 4.925297 5.980523 2.208362 3.812703 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 1.840168 0.722747 0.071839 2 6 0 0.677165 1.409372 0.109706 3 6 0 -0.621708 0.748136 -0.006713 4 6 0 -0.621354 -0.748413 0.005379 5 6 0 0.677841 -1.408991 -0.111060 6 6 0 1.840546 -0.721982 -0.071140 7 1 0 -1.687121 2.581353 -0.107276 8 1 0 2.788274 1.248785 0.139808 9 1 0 0.679516 2.493156 0.189379 10 6 0 -1.739901 1.496495 -0.141094 11 6 0 -1.738929 -1.497262 0.142086 12 1 0 0.680720 -2.492808 -0.190254 13 1 0 2.788969 -1.247821 -0.136176 14 1 0 -2.723456 -1.065649 0.291866 15 1 0 -1.685580 -2.582122 0.109313 16 1 0 -2.724288 1.064493 -0.290676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1588481 2.3765750 1.3650293 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 324.0362324290 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 -0.000006 -0.000268 Ang= 0.04 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) = -309.605990522 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.000190171 -0.000596035 0.000227330 2 6 -0.000256339 0.000171822 -0.000412233 3 6 0.000208857 0.000035703 0.001530320 4 6 0.000227259 -0.000004203 -0.001501922 5 6 -0.000250258 -0.000209367 0.000519709 6 6 0.000187075 0.000598521 -0.000183334 7 1 -0.000071633 -0.000316517 -0.000354174 8 1 0.000353937 -0.000174166 -0.000311977 9 1 -0.000298247 0.000426964 0.000131603 10 6 -0.000507613 0.000531843 0.000208313 11 6 -0.000518189 -0.000534441 -0.000314821 12 1 -0.000294808 -0.000427915 -0.000148973 13 1 0.000350978 0.000181701 0.000230907 14 1 0.000378588 -0.000055720 0.000167419 15 1 -0.000071787 0.000315244 0.000340898 16 1 0.000372007 0.000056565 -0.000129064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530320 RMS 0.000439472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742994 RMS 0.000263019 Search for a local minimum. Step number 25 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 9 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 DE= -4.86D-05 DEPred=-1.11D-04 R= 4.38D-01 Trust test= 4.38D-01 RLast= 1.48D-01 DXMaxT set to 1.75D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00054 0.01329 0.01460 0.01845 0.01956 Eigenvalues --- 0.01982 0.02077 0.02116 0.02420 0.02593 Eigenvalues --- 0.02836 0.02836 0.03414 0.10786 0.11366 Eigenvalues --- 0.15614 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16331 0.21406 0.21999 0.24303 0.24995 Eigenvalues --- 0.28327 0.30945 0.31959 0.34016 0.34810 Eigenvalues --- 0.34907 0.34965 0.35819 0.35995 0.36059 Eigenvalues --- 0.36531 0.40851 0.47356 0.53105 0.53578 Eigenvalues --- 0.56419 0.61100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.54141006D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31823 0.23627 0.44550 Iteration 1 RMS(Cart)= 0.02136422 RMS(Int)= 0.00015057 Iteration 2 RMS(Cart)= 0.00019033 RMS(Int)= 0.00009896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55320 0.00074 0.00151 -0.00068 0.00078 2.55399 R2 2.74348 -0.00023 -0.00169 0.00094 -0.00085 2.74262 R3 2.05298 0.00021 0.00059 -0.00012 0.00047 2.05345 R4 2.76305 -0.00001 -0.00028 0.00024 0.00001 2.76306 R5 2.05359 0.00043 0.00099 -0.00009 0.00090 2.05449 R6 2.82816 0.00036 0.00264 -0.00080 0.00194 2.83010 R7 2.55529 0.00035 0.00094 -0.00006 0.00088 2.55617 R8 2.76303 0.00000 -0.00026 0.00024 0.00002 2.76305 R9 2.55528 0.00035 0.00095 -0.00006 0.00089 2.55617 R10 2.55320 0.00074 0.00152 -0.00068 0.00079 2.55399 R11 2.05358 0.00044 0.00099 -0.00009 0.00090 2.05449 R12 2.05298 0.00020 0.00059 -0.00012 0.00047 2.05345 R13 2.05350 -0.00033 -0.00124 0.00039 -0.00085 2.05266 R14 2.05104 -0.00034 -0.00058 -0.00060 -0.00118 2.04986 R15 2.05104 -0.00034 -0.00058 -0.00060 -0.00118 2.04986 R16 2.05350 -0.00033 -0.00123 0.00039 -0.00084 2.05266 A1 2.10448 0.00012 0.00027 0.00042 0.00077 2.10526 A2 2.09831 0.00030 0.00215 0.00008 0.00220 2.10051 A3 2.08035 -0.00041 -0.00247 -0.00050 -0.00300 2.07735 A4 2.13247 -0.00024 0.00119 -0.00122 0.00023 2.13270 A5 2.10252 0.00043 0.00168 0.00072 0.00231 2.10484 A6 2.04742 -0.00019 -0.00269 0.00045 -0.00232 2.04510 A7 2.03910 0.00015 0.00102 0.00026 0.00172 2.04081 A8 2.08545 -0.00002 -0.00317 0.00114 -0.00219 2.08325 A9 2.15846 -0.00013 0.00192 -0.00146 0.00028 2.15874 A10 2.03907 0.00016 0.00106 0.00026 0.00174 2.04081 A11 2.15844 -0.00014 0.00194 -0.00147 0.00030 2.15874 A12 2.08545 -0.00003 -0.00317 0.00115 -0.00220 2.08325 A13 2.13245 -0.00025 0.00121 -0.00122 0.00026 2.13270 A14 2.04738 -0.00017 -0.00266 0.00045 -0.00229 2.04509 A15 2.10250 0.00043 0.00170 0.00072 0.00234 2.10484 A16 2.10447 0.00012 0.00028 0.00042 0.00079 2.10526 A17 2.08036 -0.00041 -0.00247 -0.00050 -0.00300 2.07735 A18 2.09831 0.00030 0.00215 0.00008 0.00220 2.10051 A19 2.10512 0.00020 0.00106 -0.00039 0.00068 2.10580 A20 2.14530 -0.00020 0.00079 -0.00094 -0.00014 2.14516 A21 2.03275 -0.00001 -0.00193 0.00133 -0.00060 2.03216 A22 2.14531 -0.00020 0.00078 -0.00094 -0.00015 2.14516 A23 2.10512 0.00020 0.00106 -0.00039 0.00068 2.10580 A24 2.03275 -0.00001 -0.00193 0.00133 -0.00059 2.03216 D1 -0.01396 0.00000 0.00127 -0.00075 0.00052 -0.01344 D2 -3.11222 -0.00005 -0.00690 0.00061 -0.00627 -3.11849 D3 3.11849 -0.00007 -0.00157 -0.00085 -0.00243 3.11606 D4 0.02023 -0.00012 -0.00974 0.00051 -0.00922 0.01101 D5 -0.04976 0.00010 0.01466 -0.00163 0.01301 -0.03675 D6 3.10222 0.00012 0.01631 -0.00171 0.01459 3.11680 D7 3.10088 0.00017 0.01743 -0.00153 0.01590 3.11678 D8 -0.03033 0.00018 0.01907 -0.00161 0.01748 -0.01285 D9 0.13309 -0.00021 -0.03230 0.00506 -0.02721 0.10588 D10 -2.98859 0.00011 -0.02691 0.00820 -0.01867 -3.00726 D11 -3.05054 -0.00015 -0.02430 0.00375 -0.02053 -3.07107 D12 0.11096 0.00017 -0.01890 0.00689 -0.01199 0.09897 D13 -0.18692 0.00029 0.04698 -0.00703 0.03999 -0.14694 D14 2.93178 0.00000 0.04313 -0.01017 0.03298 2.96476 D15 2.93384 -0.00004 0.04127 -0.01028 0.03101 2.96485 D16 -0.23064 -0.00033 0.03743 -0.01343 0.02401 -0.20663 D17 -0.06013 0.00013 0.01137 -0.00280 0.00857 -0.05156 D18 3.07654 -0.00032 0.00443 -0.00421 0.00023 3.07678 D19 3.10281 0.00046 0.01717 0.00055 0.01771 3.12052 D20 -0.04370 0.00001 0.01024 -0.00086 0.00937 -0.03433 D21 0.13491 -0.00025 -0.03392 0.00494 -0.02895 0.10596 D22 -3.05104 -0.00012 -0.02392 0.00386 -0.02004 -3.07108 D23 -2.98480 0.00004 -0.03030 0.00798 -0.02229 -3.00709 D24 0.11244 0.00016 -0.02030 0.00690 -0.01339 0.09905 D25 -0.04165 -0.00004 0.00836 -0.00096 0.00740 -0.03426 D26 3.10406 0.00043 0.01602 0.00049 0.01650 3.12056 D27 3.07647 -0.00034 0.00447 -0.00419 0.00028 3.07676 D28 -0.06100 0.00013 0.01212 -0.00274 0.00939 -0.05161 D29 -0.01584 0.00003 0.00294 -0.00062 0.00232 -0.01352 D30 3.11526 0.00001 0.00125 -0.00055 0.00069 3.11595 D31 -3.11171 -0.00008 -0.00728 0.00050 -0.00677 -3.11848 D32 0.01939 -0.00010 -0.00898 0.00057 -0.00840 0.01100 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.078683 0.001800 NO RMS Displacement 0.021359 0.001200 NO Predicted change in Energy=-3.712708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293179 1.310085 0.048919 2 6 0 -1.456011 1.998029 0.082669 3 6 0 -2.756093 1.335565 -0.011137 4 6 0 -2.756100 -0.162055 -0.006993 5 6 0 -1.456031 -0.824528 -0.100895 6 6 0 -0.293189 -0.136601 -0.067142 7 1 0 -3.820587 3.170100 -0.106706 8 1 0 0.656983 1.835105 0.097180 9 1 0 -1.455276 3.083248 0.148052 10 6 0 -3.875627 2.085510 -0.129198 11 6 0 -3.875622 -0.911987 0.111256 12 1 0 -1.455311 -1.909748 -0.166268 13 1 0 0.656966 -0.661635 -0.115375 14 1 0 -4.862280 -0.481177 0.243808 15 1 0 -3.820593 -1.996578 0.088790 16 1 0 -4.862305 1.654712 -0.261651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351512 0.000000 3 C 2.463778 1.462146 0.000000 4 C 2.869896 2.522744 1.497626 0.000000 5 C 2.435414 2.828519 2.522740 1.462145 0.000000 6 C 1.451334 2.435414 2.869897 2.463777 1.351512 7 H 3.990800 2.645909 2.123158 3.499477 4.642005 8 H 1.086638 2.119315 3.451138 3.955835 3.402603 9 H 2.122358 1.087187 2.184459 3.499740 3.915698 10 C 3.669734 2.430449 1.352669 2.513926 3.784649 11 C 4.216087 3.784643 2.513924 1.352667 2.430448 12 H 3.429895 3.915698 3.499737 2.184456 1.087187 13 H 2.194869 3.402603 3.955837 3.451137 2.119316 14 H 4.911546 4.216052 2.793129 2.144932 3.440820 15 H 4.835107 4.642001 3.499475 2.123156 2.645909 16 H 4.592617 3.440822 2.144933 2.793133 4.216061 6 7 8 9 10 6 C 0.000000 7 H 4.835119 0.000000 8 H 2.194869 4.676795 0.000000 9 H 3.429896 2.380576 2.453994 0.000000 10 C 4.216099 1.086219 4.545163 2.632575 0.000000 11 C 3.669724 4.088272 5.300114 4.671331 3.007126 12 H 2.122358 5.603832 4.307564 5.002880 4.671337 13 H 1.086638 5.893281 2.505771 4.307565 5.300132 14 H 4.592605 3.813110 5.987397 4.931731 2.774977 15 H 3.990791 5.170376 5.893263 5.603827 4.088275 16 H 4.911563 1.845423 5.533880 3.717044 1.084741 11 12 13 14 15 11 C 0.000000 12 H 2.632575 0.000000 13 H 4.545150 2.453994 0.000000 14 H 1.084741 3.717044 5.533864 0.000000 15 H 1.086219 2.380578 4.676782 1.845423 0.000000 16 H 2.774985 4.931742 5.987421 2.194882 3.813121 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 1.841337 0.723283 0.058948 2 6 0 0.678495 1.411170 0.093510 3 6 0 -0.621575 0.748807 -0.001170 4 6 0 -0.621564 -0.748818 0.001111 5 6 0 0.678517 -1.411156 -0.093566 6 6 0 1.841350 -0.723257 -0.058913 7 1 0 -1.686089 2.583446 -0.094497 8 1 0 2.791490 1.248254 0.107899 9 1 0 0.679213 2.496307 0.160242 10 6 0 -1.741115 1.498884 -0.118341 11 6 0 -1.741080 -1.498910 0.118384 12 1 0 0.679254 -2.496294 -0.160289 13 1 0 2.791513 -1.248219 -0.107762 14 1 0 -2.727749 -1.068277 0.251434 15 1 0 -1.686037 -2.583472 0.094570 16 1 0 -2.727781 1.068238 -0.251367 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1580184 2.3768026 1.3623552 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 323.9549126124 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= 4.99D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000002 0.000116 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) = -309.606013291 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000022152 -0.000077912 0.000010902 2 6 -0.000020735 -0.000048128 0.000019747 3 6 -0.000047381 0.000041256 0.000051582 4 6 -0.000045665 -0.000038680 -0.000048962 5 6 -0.000019496 0.000046556 -0.000016141 6 6 0.000021240 0.000077854 -0.000010654 7 1 -0.000023011 -0.000067281 0.000005777 8 1 0.000055566 -0.000011443 -0.000013570 9 1 -0.000042003 0.000075923 0.000007117 10 6 0.000104851 0.000120117 -0.000017290 11 6 0.000103355 -0.000120931 0.000012662 12 1 -0.000041787 -0.000075972 -0.000007683 13 1 0.000055456 0.000011571 0.000011280 14 1 -0.000049696 0.000018154 0.000065931 15 1 -0.000023002 0.000067024 -0.000005778 16 1 -0.000049844 -0.000018108 -0.000064919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120931 RMS 0.000051889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086055 RMS 0.000038479 Search for a local minimum. Step number 26 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 9 10 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 26 DE= -2.28D-05 DEPred=-3.71D-05 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 2.9381D-01 2.9940D-01 Trust test= 6.13D-01 RLast= 9.98D-02 DXMaxT set to 2.94D-01 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00077 0.01390 0.01461 0.01844 0.01973 Eigenvalues --- 0.01979 0.02029 0.02135 0.02421 0.02582 Eigenvalues --- 0.02836 0.02836 0.03294 0.10062 0.11238 Eigenvalues --- 0.15586 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16233 0.20857 0.22000 0.24345 0.24991 Eigenvalues --- 0.27908 0.29272 0.31158 0.34026 0.34810 Eigenvalues --- 0.34907 0.34965 0.35859 0.35995 0.36059 Eigenvalues --- 0.37088 0.39525 0.42869 0.49644 0.53117 Eigenvalues --- 0.56418 0.60041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-8.87810289D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.05092 0.05724 0.09902 -2.20719 Iteration 1 RMS(Cart)= 0.12875395 RMS(Int)= 0.00552123 Iteration 2 RMS(Cart)= 0.00857436 RMS(Int)= 0.00100517 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00100492 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55399 0.00009 0.00158 -0.00048 0.00163 2.55561 R2 2.74262 -0.00005 0.00020 0.00058 0.00182 2.74445 R3 2.05345 0.00004 -0.00014 0.00032 0.00018 2.05363 R4 2.76306 0.00001 -0.00131 0.00056 -0.00122 2.76183 R5 2.05449 0.00008 -0.00036 0.00062 0.00026 2.05475 R6 2.83010 0.00007 -0.00419 -0.00065 -0.00589 2.82422 R7 2.55617 0.00000 0.00003 -0.00043 -0.00040 2.55577 R8 2.76305 0.00001 -0.00132 0.00058 -0.00122 2.76183 R9 2.55617 0.00000 0.00002 -0.00042 -0.00040 2.55577 R10 2.55399 0.00009 0.00158 -0.00049 0.00163 2.55561 R11 2.05449 0.00008 -0.00036 0.00062 0.00026 2.05475 R12 2.05345 0.00004 -0.00014 0.00032 0.00018 2.05363 R13 2.05266 -0.00007 0.00024 0.00003 0.00027 2.05292 R14 2.04986 0.00006 -0.00006 0.00050 0.00044 2.05031 R15 2.04986 0.00006 -0.00006 0.00050 0.00044 2.05030 R16 2.05266 -0.00007 0.00024 0.00003 0.00027 2.05292 A1 2.10526 0.00000 0.00115 0.00003 0.00033 2.10559 A2 2.10051 0.00004 -0.00026 0.00045 0.00056 2.10107 A3 2.07735 -0.00004 -0.00100 -0.00050 -0.00113 2.07623 A4 2.13270 0.00001 -0.00713 -0.00023 -0.00998 2.12273 A5 2.10484 0.00004 0.00189 0.00065 0.00338 2.10822 A6 2.04510 -0.00005 0.00430 -0.00047 0.00465 2.04975 A7 2.04081 -0.00001 -0.00155 -0.00008 -0.00592 2.03489 A8 2.08325 -0.00004 0.00862 0.00060 0.01101 2.09427 A9 2.15874 0.00005 -0.00778 -0.00053 -0.00652 2.15222 A10 2.04081 -0.00001 -0.00155 -0.00007 -0.00592 2.03489 A11 2.15874 0.00005 -0.00778 -0.00054 -0.00652 2.15222 A12 2.08325 -0.00004 0.00863 0.00060 0.01102 2.09427 A13 2.13270 0.00001 -0.00712 -0.00024 -0.00997 2.12273 A14 2.04509 -0.00005 0.00429 -0.00046 0.00466 2.04975 A15 2.10484 0.00004 0.00189 0.00065 0.00338 2.10822 A16 2.10526 0.00000 0.00115 0.00003 0.00033 2.10559 A17 2.07735 -0.00004 -0.00099 -0.00050 -0.00113 2.07623 A18 2.10051 0.00004 -0.00026 0.00045 0.00056 2.10107 A19 2.10580 0.00002 0.00328 -0.00055 0.00269 2.10849 A20 2.14516 -0.00001 -0.00664 -0.00047 -0.00714 2.13802 A21 2.03216 -0.00002 0.00322 0.00100 0.00418 2.03634 A22 2.14516 -0.00001 -0.00664 -0.00047 -0.00714 2.13802 A23 2.10580 0.00002 0.00328 -0.00055 0.00269 2.10849 A24 2.03216 -0.00002 0.00322 0.00100 0.00418 2.03634 D1 -0.01344 0.00000 -0.01505 0.00012 -0.01484 -0.02828 D2 -3.11849 0.00002 0.02457 0.00187 0.02628 -3.09221 D3 3.11606 -0.00001 -0.02745 -0.00182 -0.02905 3.08701 D4 0.01101 0.00000 0.01217 -0.00006 0.01207 0.02308 D5 -0.03675 -0.00001 -0.03967 -0.00197 -0.04134 -0.07809 D6 3.11680 0.00000 -0.02749 -0.00011 -0.02744 3.08936 D7 3.11678 0.00000 -0.02744 -0.00007 -0.02735 3.08943 D8 -0.01285 0.00001 -0.01526 0.00179 -0.01344 -0.02629 D9 0.10588 0.00002 0.11582 0.00321 0.11853 0.22441 D10 -3.00726 0.00004 0.14893 0.00374 0.15247 -2.85479 D11 -3.07107 0.00000 0.07746 0.00154 0.07872 -2.99235 D12 0.09897 0.00003 0.11057 0.00206 0.11266 0.21163 D13 -0.14694 -0.00003 -0.16077 -0.00467 -0.16570 -0.31264 D14 2.96476 -0.00005 -0.19519 -0.00518 -0.20044 2.76432 D15 2.96485 -0.00005 -0.19530 -0.00519 -0.20056 2.76429 D16 -0.20663 -0.00007 -0.22972 -0.00571 -0.23530 -0.44194 D17 -0.05156 -0.00002 -0.05809 -0.00011 -0.05836 -0.10992 D18 3.07678 -0.00006 -0.07231 -0.00173 -0.07420 3.00258 D19 3.12052 0.00000 -0.02267 0.00044 -0.02208 3.09844 D20 -0.03433 -0.00004 -0.03690 -0.00118 -0.03792 -0.07225 D21 0.10596 0.00002 0.11579 0.00308 0.11838 0.22434 D22 -3.07108 0.00001 0.07743 0.00161 0.07876 -2.99232 D23 -3.00709 0.00004 0.14880 0.00359 0.15220 -2.85489 D24 0.09905 0.00003 0.11045 0.00212 0.11259 0.21164 D25 -0.03426 -0.00004 -0.03681 -0.00137 -0.03803 -0.07228 D26 3.12056 0.00000 -0.02270 0.00043 -0.02211 3.09845 D27 3.07676 -0.00006 -0.07212 -0.00191 -0.07418 3.00257 D28 -0.05161 -0.00002 -0.05800 -0.00011 -0.05827 -0.10988 D29 -0.01352 0.00000 -0.01503 0.00026 -0.01468 -0.02820 D30 3.11595 -0.00001 -0.02737 -0.00164 -0.02880 3.08715 D31 -3.11848 0.00002 0.02460 0.00180 0.02623 -3.09224 D32 0.01100 0.00000 0.01225 -0.00010 0.01212 0.02312 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.531304 0.001800 NO RMS Displacement 0.132331 0.001200 NO Predicted change in Energy=-1.033101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306286 1.302248 0.114786 2 6 0 -1.468939 1.989149 0.187701 3 6 0 -2.759923 1.333999 -0.012591 4 6 0 -2.759931 -0.160495 -0.005418 5 6 0 -1.468963 -0.815659 -0.205773 6 6 0 -0.306301 -0.128757 -0.133001 7 1 0 -3.825600 3.160421 -0.219489 8 1 0 0.644492 1.818584 0.216788 9 1 0 -1.470567 3.067445 0.327520 10 6 0 -3.862662 2.075599 -0.263858 11 6 0 -3.862673 -0.902081 0.245874 12 1 0 -1.470607 -1.893952 -0.345623 13 1 0 0.644463 -0.645083 -0.235184 14 1 0 -4.812562 -0.458189 0.524872 15 1 0 -3.825624 -1.986903 0.201512 16 1 0 -4.812571 1.631718 -0.542805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352373 0.000000 3 C 2.457145 1.461498 0.000000 4 C 2.859097 2.514940 1.494511 0.000000 5 C 2.437233 2.832274 2.514941 1.461499 0.000000 6 C 1.452299 2.437233 2.859093 2.457149 1.352373 7 H 3.993760 2.662993 2.124687 3.494275 4.622028 8 H 1.086732 2.120502 3.446371 3.944138 3.403599 9 H 2.125259 1.087324 2.186996 3.491834 3.919554 10 C 3.659132 2.437476 1.352457 2.506576 3.754004 11 C 4.186183 3.754005 2.506574 1.352456 2.437478 12 H 3.432682 3.919555 3.491834 2.186999 1.087324 13 H 2.195108 3.403598 3.944129 3.446377 2.120503 14 H 4.855289 4.157278 2.777433 2.140823 3.441116 15 H 4.817859 4.622028 3.494273 2.124685 2.662995 16 H 4.565915 3.441115 2.140824 2.777435 4.157278 6 7 8 9 10 6 C 0.000000 7 H 4.817845 0.000000 8 H 2.195108 4.687493 0.000000 9 H 3.432682 2.419513 2.458737 0.000000 10 C 4.186169 1.086361 4.539990 2.656239 0.000000 11 C 3.659147 4.089237 5.264731 4.635296 3.020994 12 H 2.125260 5.577507 4.309626 5.006853 4.635293 13 H 1.086732 5.870568 2.504782 4.309623 5.264704 14 H 4.565929 3.823938 5.920984 4.861890 2.818597 15 H 3.993775 5.164512 5.870596 5.577509 4.089238 16 H 4.855273 1.848128 5.512843 3.740023 1.084975 11 12 13 14 15 11 C 0.000000 12 H 2.656248 0.000000 13 H 4.540015 2.458738 0.000000 14 H 1.084974 3.740032 5.512870 0.000000 15 H 1.086361 2.419524 4.687522 1.848127 0.000000 16 H 2.818591 4.861887 5.920952 2.346837 3.823936 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 1.831260 0.715238 0.125323 2 6 0 0.668608 1.401997 0.199578 3 6 0 -0.622372 0.747256 -0.002075 4 6 0 -0.622387 -0.747249 0.002097 5 6 0 0.668584 -1.402016 -0.199529 6 6 0 1.831247 -0.715266 -0.125338 7 1 0 -1.688034 2.574095 -0.205340 8 1 0 2.782037 1.231364 0.228395 9 1 0 0.666980 2.480010 0.341562 10 6 0 -1.725099 1.489365 -0.251890 11 6 0 -1.725141 -1.489332 0.251861 12 1 0 0.666940 -2.480025 -0.341544 13 1 0 2.782012 -1.231390 -0.228524 14 1 0 -2.675038 -1.045997 0.531718 15 1 0 -1.688096 -2.574063 0.205322 16 1 0 -2.675001 1.046049 -0.531760 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1398738 2.3791841 1.3820595 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 324.2309855149 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= 5.67D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000000 0.000009 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) = -309.605692607 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000008553 -0.000496044 -0.000068800 2 6 0.000108317 0.000545879 -0.000267198 3 6 0.000164620 -0.000506258 0.000130685 4 6 0.000165973 0.000506279 -0.000128587 5 6 0.000108231 -0.000544106 0.000260928 6 6 0.000007877 0.000496072 0.000066342 7 1 0.000095089 0.000084215 -0.000291403 8 1 -0.000011710 -0.000010896 0.000050230 9 1 0.000113379 0.000042018 -0.000009856 10 6 -0.000276015 -0.000616757 0.000537361 11 6 -0.000276143 0.000615533 -0.000534008 12 1 0.000113038 -0.000042051 0.000010983 13 1 -0.000011585 0.000010297 -0.000046368 14 1 -0.000202551 0.000543775 -0.000699146 15 1 0.000094926 -0.000084312 0.000290907 16 1 -0.000202000 -0.000543643 0.000697930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699146 RMS 0.000330095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007815 RMS 0.000571431 Search for a local minimum. Step number 27 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 24 25 26 27 DE= 3.21D-04 DEPred=-1.03D-04 R=-3.10D+00 Trust test=-3.10D+00 RLast= 5.52D-01 DXMaxT set to 1.47D-01 ITU= -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00326 0.01207 0.01463 0.01857 0.01881 Eigenvalues --- 0.01994 0.02011 0.02128 0.02422 0.02622 Eigenvalues --- 0.02836 0.02838 0.02994 0.09988 0.11236 Eigenvalues --- 0.15564 0.15956 0.15997 0.16000 0.16000 Eigenvalues --- 0.16220 0.20703 0.21998 0.24026 0.24959 Eigenvalues --- 0.27856 0.29762 0.31108 0.33982 0.34810 Eigenvalues --- 0.34912 0.34965 0.35747 0.35995 0.36059 Eigenvalues --- 0.37069 0.38952 0.42788 0.50410 0.53067 Eigenvalues --- 0.56418 0.59850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.84981753D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41064 0.01095 0.00000 0.00000 0.57841 Iteration 1 RMS(Cart)= 0.13993762 RMS(Int)= 0.00931537 Iteration 2 RMS(Cart)= 0.01547876 RMS(Int)= 0.00015323 Iteration 3 RMS(Cart)= 0.00015594 RMS(Int)= 0.00012251 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55561 0.00023 -0.00125 -0.00046 -0.00165 2.55397 R2 2.74445 -0.00008 -0.00122 -0.00090 -0.00200 2.74245 R3 2.05363 -0.00001 -0.00005 0.00000 -0.00006 2.05357 R4 2.76183 0.00024 0.00101 0.00062 0.00157 2.76341 R5 2.05475 0.00004 -0.00004 -0.00001 -0.00005 2.05470 R6 2.82422 -0.00148 0.00459 0.00209 0.00655 2.83076 R7 2.55577 -0.00045 0.00025 0.00015 0.00040 2.55618 R8 2.76183 0.00024 0.00101 0.00062 0.00157 2.76341 R9 2.55577 -0.00045 0.00025 0.00015 0.00040 2.55618 R10 2.55561 0.00023 -0.00125 -0.00046 -0.00165 2.55397 R11 2.05475 0.00004 -0.00004 -0.00001 -0.00005 2.05470 R12 2.05363 -0.00001 -0.00005 0.00000 -0.00006 2.05357 R13 2.05292 0.00008 -0.00027 -0.00016 -0.00043 2.05249 R14 2.05031 0.00022 -0.00021 -0.00016 -0.00037 2.04993 R15 2.05030 0.00022 -0.00021 -0.00016 -0.00037 2.04993 R16 2.05292 0.00008 -0.00027 -0.00016 -0.00043 2.05249 A1 2.10559 0.00014 -0.00051 0.00026 -0.00036 2.10524 A2 2.10107 -0.00007 -0.00023 -0.00003 -0.00021 2.10086 A3 2.07623 -0.00007 0.00090 -0.00013 0.00082 2.07705 A4 2.12273 -0.00052 0.00770 0.00354 0.01092 2.13365 A5 2.10822 0.00017 -0.00247 -0.00094 -0.00331 2.10491 A6 2.04975 0.00037 -0.00386 -0.00173 -0.00550 2.04425 A7 2.03489 0.00045 0.00382 0.00311 0.00643 2.04132 A8 2.09427 0.00157 -0.00871 -0.00365 -0.01213 2.08213 A9 2.15222 -0.00201 0.00589 0.00111 0.00724 2.15946 A10 2.03489 0.00045 0.00382 0.00311 0.00642 2.04132 A11 2.15222 -0.00201 0.00589 0.00112 0.00724 2.15946 A12 2.09427 0.00157 -0.00872 -0.00365 -0.01213 2.08214 A13 2.12273 -0.00052 0.00770 0.00354 0.01092 2.13365 A14 2.04975 0.00037 -0.00386 -0.00174 -0.00550 2.04425 A15 2.10822 0.00017 -0.00247 -0.00094 -0.00331 2.10491 A16 2.10559 0.00014 -0.00051 0.00026 -0.00036 2.10524 A17 2.07623 -0.00007 0.00090 -0.00013 0.00082 2.07705 A18 2.10107 -0.00007 -0.00023 -0.00003 -0.00021 2.10086 A19 2.10849 0.00029 -0.00233 -0.00050 -0.00283 2.10565 A20 2.13802 -0.00060 0.00590 0.00195 0.00785 2.14586 A21 2.03634 0.00032 -0.00339 -0.00133 -0.00472 2.03161 A22 2.13802 -0.00060 0.00590 0.00195 0.00785 2.14587 A23 2.10849 0.00029 -0.00233 -0.00050 -0.00283 2.10565 A24 2.03634 0.00032 -0.00339 -0.00133 -0.00473 2.03161 D1 -0.02828 0.00005 0.01247 0.00457 0.01704 -0.01124 D2 -3.09221 -0.00021 -0.02160 -0.00883 -0.03045 -3.12266 D3 3.08701 0.00019 0.02380 0.00914 0.03295 3.11996 D4 0.02308 -0.00008 -0.01028 -0.00426 -0.01455 0.00854 D5 -0.07809 0.00021 0.03436 0.01361 0.04799 -0.03011 D6 3.08936 0.00008 0.02326 0.00905 0.03231 3.12168 D7 3.08943 0.00008 0.02319 0.00911 0.03231 3.12174 D8 -0.02629 -0.00005 0.01209 0.00454 0.01663 -0.00966 D9 0.22441 -0.00038 -0.09886 -0.03829 -0.13718 0.08724 D10 -2.85479 -0.00047 -0.12702 -0.04828 -0.17534 -3.03013 D11 -2.99235 -0.00013 -0.06587 -0.02530 -0.09118 -3.08353 D12 0.21163 -0.00022 -0.09403 -0.03529 -0.12935 0.08228 D13 -0.31264 0.00045 0.13795 0.05389 0.19178 -0.12087 D14 2.76432 0.00069 0.16693 0.06418 0.23108 2.99540 D15 2.76429 0.00069 0.16700 0.06406 0.23104 2.99533 D16 -0.44194 0.00092 0.19599 0.07435 0.27034 -0.17160 D17 -0.10992 0.00037 0.04887 0.01877 0.06762 -0.04230 D18 3.00258 0.00075 0.06163 0.02345 0.08505 3.08763 D19 3.09844 0.00018 0.01876 0.00803 0.02682 3.12526 D20 -0.07225 0.00055 0.03152 0.01270 0.04425 -0.02800 D21 0.22434 -0.00038 -0.09878 -0.03837 -0.13718 0.08716 D22 -2.99232 -0.00013 -0.06589 -0.02529 -0.09119 -3.08351 D23 -2.85489 -0.00047 -0.12688 -0.04847 -0.17538 -3.03028 D24 0.21164 -0.00022 -0.09399 -0.03539 -0.12940 0.08223 D25 -0.07228 0.00055 0.03154 0.01264 0.04420 -0.02808 D26 3.09845 0.00018 0.01877 0.00797 0.02676 3.12522 D27 3.00257 0.00075 0.06158 0.02350 0.08505 3.08762 D28 -0.10988 0.00037 0.04881 0.01884 0.06761 -0.04227 D29 -0.02820 0.00005 0.01239 0.00465 0.01704 -0.01116 D30 3.08715 0.00019 0.02365 0.00927 0.03294 3.12010 D31 -3.09224 -0.00021 -0.02158 -0.00884 -0.03044 -3.12268 D32 0.02312 -0.00008 -0.01032 -0.00421 -0.01454 0.00858 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.613191 0.001800 NO RMS Displacement 0.152410 0.001200 NO Predicted change in Energy=-4.438498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291944 1.310785 0.038772 2 6 0 -1.454847 1.998842 0.066811 3 6 0 -2.755896 1.335740 -0.010516 4 6 0 -2.755903 -0.162232 -0.007462 5 6 0 -1.454865 -0.825345 -0.084873 6 6 0 -0.291954 -0.137294 -0.056996 7 1 0 -3.819924 3.171110 -0.090462 8 1 0 0.658447 1.836275 0.078031 9 1 0 -1.454307 3.084795 0.120883 10 6 0 -3.876748 2.086615 -0.108456 11 6 0 -3.876763 -0.913097 0.090470 12 1 0 -1.454338 -1.911297 -0.138964 13 1 0 0.658428 -0.662785 -0.096444 14 1 0 -4.866847 -0.483685 0.200400 15 1 0 -3.819952 -1.997592 0.072436 16 1 0 -4.866841 1.657209 -0.218318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351500 0.000000 3 C 2.464571 1.462331 0.000000 4 C 2.871065 2.523590 1.497975 0.000000 5 C 2.435308 2.828258 2.523589 1.462331 0.000000 6 C 1.451242 2.435308 2.871062 2.464573 1.351500 7 H 3.990509 2.644341 2.123001 3.500029 4.643834 8 H 1.086703 2.119567 3.451972 3.957161 3.402477 9 H 2.122485 1.087299 2.184169 3.500545 3.915550 10 C 3.670751 2.429820 1.352670 2.514718 3.787557 11 C 4.218916 3.787562 2.514719 1.352670 2.429822 12 H 3.429951 3.915550 3.500543 2.184169 1.087299 13 H 2.194645 3.402476 3.957157 3.451974 2.119567 14 H 4.916908 4.221673 2.794800 2.145372 3.440891 15 H 4.836666 4.643839 3.500029 2.123000 2.644342 16 H 4.595193 3.440889 2.145371 2.794796 4.221666 6 7 8 9 10 6 C 0.000000 7 H 4.836655 0.000000 8 H 2.194645 4.676107 0.000000 9 H 3.429951 2.376607 2.454458 0.000000 10 C 4.218905 1.086132 4.545925 2.630053 0.000000 11 C 3.670759 4.088608 5.303521 4.674651 3.006301 12 H 2.122485 5.606177 4.307580 5.002845 4.674645 13 H 1.086703 5.895288 2.505143 4.307579 5.303505 14 H 4.595202 3.812896 5.993835 4.938198 2.771666 15 H 3.990518 5.171269 5.895306 5.606183 4.088606 16 H 4.916895 1.845069 5.536127 3.714627 1.084779 11 12 13 14 15 11 C 0.000000 12 H 2.630054 0.000000 13 H 4.545938 2.454459 0.000000 14 H 1.084779 3.714628 5.536140 0.000000 15 H 1.086132 2.376608 4.676122 1.845069 0.000000 16 H 2.771656 4.938189 5.993816 2.181456 3.812884 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 1.842322 0.723973 0.048671 2 6 0 0.679420 1.412003 0.077430 3 6 0 -0.621628 0.748991 -0.000676 4 6 0 -0.621641 -0.748983 0.000724 5 6 0 0.679398 -1.412015 -0.077375 6 6 0 1.842310 -0.723999 -0.048697 7 1 0 -1.685647 2.584452 -0.078631 8 1 0 2.792713 1.249417 0.088543 9 1 0 0.679962 2.497896 0.132701 10 6 0 -1.742474 1.499978 -0.097825 11 6 0 -1.742506 -1.499952 0.097786 12 1 0 0.679923 -2.497907 -0.132666 13 1 0 2.792692 -1.249449 -0.088693 14 1 0 -2.732592 -1.070658 0.208156 15 1 0 -1.685698 -2.584427 0.078556 16 1 0 -2.732565 1.070697 -0.208196 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1592162 2.3764604 1.3604936 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 323.9171365800 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= 4.93D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000000 -0.000001 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) = -309.605998141 A.U. after 13 cycles NFock= 13 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 -0.000006218 0.000015036 -0.000007626 2 6 -0.000043873 -0.000074132 0.000045395 3 6 0.000010201 0.000092217 -0.000036738 4 6 0.000010006 -0.000092362 0.000036502 5 6 -0.000044231 0.000074784 -0.000050322 6 6 -0.000006157 -0.000014983 0.000005402 7 1 -0.000017159 -0.000032157 0.000047926 8 1 -0.000007325 0.000004314 0.000009562 9 1 -0.000009464 -0.000005543 -0.000006641 10 6 0.000084887 0.000127149 -0.000061234 11 6 0.000085423 -0.000127433 0.000065743 12 1 -0.000009454 0.000005348 0.000007287 13 1 -0.000007350 -0.000004562 -0.000005866 14 1 -0.000011139 -0.000058601 0.000079458 15 1 -0.000017137 0.000032189 -0.000047494 16 1 -0.000011012 0.000058736 -0.000081352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127433 RMS 0.000050613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282163 RMS 0.000077491 Search for a local minimum. Step number 28 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 9 10 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 26 27 28 DE= -3.06D-04 DEPred=-4.44D-04 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 2.4706D-01 1.9106D+00 Trust test= 6.88D-01 RLast= 6.37D-01 DXMaxT set to 2.47D-01 ITU= 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00014 0.00877 0.01451 0.01548 0.01844 Eigenvalues --- 0.01977 0.01985 0.02116 0.02417 0.02477 Eigenvalues --- 0.02835 0.02836 0.02947 0.05437 0.07545 Eigenvalues --- 0.13446 0.15325 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16170 0.20476 0.22000 0.24375 Eigenvalues --- 0.24994 0.27008 0.29656 0.34029 0.34431 Eigenvalues --- 0.34810 0.34945 0.34965 0.35693 0.35995 Eigenvalues --- 0.36059 0.36294 0.39568 0.53122 0.53581 Eigenvalues --- 0.56418 0.61282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.44059341D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.73172 0.08599 0.13288 0.03074 0.01867 Iteration 1 RMS(Cart)= 0.01829696 RMS(Int)= 0.00012161 Iteration 2 RMS(Cart)= 0.00014456 RMS(Int)= 0.00007799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55397 -0.00004 0.00022 -0.00003 0.00014 2.55411 R2 2.74245 -0.00004 0.00015 -0.00009 -0.00002 2.74243 R3 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05357 R4 2.76341 -0.00007 -0.00024 -0.00007 -0.00028 2.76313 R5 2.05470 -0.00001 -0.00004 0.00005 0.00002 2.05471 R6 2.83076 0.00023 -0.00071 0.00009 -0.00054 2.83023 R7 2.55618 0.00005 -0.00004 0.00001 -0.00003 2.55614 R8 2.76341 -0.00007 -0.00024 -0.00007 -0.00028 2.76313 R9 2.55618 0.00005 -0.00004 0.00001 -0.00003 2.55614 R10 2.55397 -0.00004 0.00022 -0.00004 0.00014 2.55411 R11 2.05470 -0.00001 -0.00004 0.00006 0.00002 2.05471 R12 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05357 R13 2.05249 -0.00003 0.00005 -0.00007 -0.00002 2.05247 R14 2.04993 0.00000 0.00007 0.00000 0.00007 2.05001 R15 2.04993 -0.00001 0.00007 0.00000 0.00007 2.05001 R16 2.05249 -0.00003 0.00005 -0.00007 -0.00002 2.05247 A1 2.10524 -0.00001 0.00001 0.00005 0.00012 2.10536 A2 2.10086 0.00000 -0.00007 0.00001 -0.00009 2.10077 A3 2.07705 0.00001 0.00003 -0.00005 -0.00005 2.07699 A4 2.13365 0.00007 -0.00115 -0.00006 -0.00100 2.13265 A5 2.10491 -0.00003 0.00024 0.00008 0.00025 2.10517 A6 2.04425 -0.00004 0.00068 -0.00002 0.00059 2.04484 A7 2.04132 -0.00006 -0.00073 0.00001 -0.00038 2.04094 A8 2.08213 -0.00022 0.00132 -0.00001 0.00116 2.08330 A9 2.15946 0.00028 -0.00075 0.00000 -0.00089 2.15857 A10 2.04132 -0.00006 -0.00073 0.00001 -0.00038 2.04093 A11 2.15946 0.00028 -0.00075 0.00000 -0.00089 2.15857 A12 2.08214 -0.00022 0.00132 -0.00002 0.00116 2.08330 A13 2.13365 0.00007 -0.00115 -0.00006 -0.00100 2.13265 A14 2.04425 -0.00004 0.00068 -0.00002 0.00059 2.04484 A15 2.10491 -0.00003 0.00024 0.00008 0.00025 2.10517 A16 2.10524 -0.00001 0.00001 0.00005 0.00012 2.10536 A17 2.07705 0.00001 0.00003 -0.00005 -0.00005 2.07699 A18 2.10086 0.00000 -0.00007 0.00001 -0.00009 2.10077 A19 2.10565 -0.00003 0.00034 0.00005 0.00039 2.10605 A20 2.14586 0.00007 -0.00083 -0.00011 -0.00094 2.14493 A21 2.03161 -0.00005 0.00046 0.00006 0.00053 2.03214 A22 2.14587 0.00007 -0.00083 -0.00011 -0.00094 2.14493 A23 2.10565 -0.00003 0.00034 0.00005 0.00039 2.10605 A24 2.03161 -0.00005 0.00046 0.00006 0.00053 2.03214 D1 -0.01124 0.00000 -0.00204 0.00014 -0.00190 -0.01314 D2 -3.12266 0.00003 0.00374 0.00010 0.00385 -3.11881 D3 3.11996 -0.00001 -0.00387 0.00024 -0.00364 3.11632 D4 0.00854 0.00002 0.00191 0.00020 0.00211 0.01065 D5 -0.03011 -0.00003 -0.00589 -0.00015 -0.00606 -0.03617 D6 3.12168 -0.00001 -0.00404 -0.00022 -0.00427 3.11741 D7 3.12174 -0.00001 -0.00408 -0.00025 -0.00434 3.11740 D8 -0.00966 0.00000 -0.00224 -0.00032 -0.00256 -0.01222 D9 0.08724 0.00004 0.01671 -0.00009 0.01664 0.10388 D10 -3.03013 0.00005 0.02096 -0.00007 0.02091 -3.00922 D11 -3.08353 0.00001 0.01111 -0.00005 0.01108 -3.07245 D12 0.08228 0.00002 0.01537 -0.00002 0.01535 0.09763 D13 -0.12087 -0.00006 -0.02337 0.00004 -0.02330 -0.14416 D14 2.99540 -0.00007 -0.02781 -0.00001 -0.02781 2.96759 D15 2.99533 -0.00007 -0.02775 0.00001 -0.02773 2.96759 D16 -0.17160 -0.00009 -0.03220 -0.00004 -0.03225 -0.20384 D17 -0.04230 -0.00005 -0.00821 -0.00015 -0.00835 -0.05065 D18 3.08763 -0.00008 -0.01005 0.00001 -0.01004 3.07760 D19 3.12526 -0.00004 -0.00366 -0.00013 -0.00379 3.12146 D20 -0.02800 -0.00006 -0.00550 0.00003 -0.00548 -0.03347 D21 0.08716 0.00004 0.01676 -0.00006 0.01673 0.10389 D22 -3.08351 0.00001 0.01110 -0.00006 0.01105 -3.07246 D23 -3.03028 0.00005 0.02106 -0.00001 0.02107 -3.00921 D24 0.08223 0.00002 0.01540 -0.00001 0.01540 0.09763 D25 -0.02808 -0.00006 -0.00545 0.00007 -0.00538 -0.03346 D26 3.12522 -0.00004 -0.00363 -0.00011 -0.00374 3.12147 D27 3.08762 -0.00007 -0.01005 0.00002 -0.01002 3.07760 D28 -0.04227 -0.00005 -0.00823 -0.00016 -0.00839 -0.05065 D29 -0.01116 0.00000 -0.00209 0.00011 -0.00199 -0.01315 D30 3.12010 -0.00002 -0.00396 0.00017 -0.00380 3.11630 D31 -3.12268 0.00003 0.00375 0.00011 0.00388 -3.11881 D32 0.00858 0.00002 0.00189 0.00018 0.00207 0.01064 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.074540 0.001800 NO RMS Displacement 0.018300 0.001200 NO Predicted change in Energy=-5.706797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292974 1.310110 0.047984 2 6 0 -1.455799 1.998212 0.081248 3 6 0 -2.755967 1.335598 -0.010912 4 6 0 -2.755973 -0.162088 -0.007142 5 6 0 -1.455819 -0.824712 -0.099403 6 6 0 -0.292985 -0.136621 -0.066220 7 1 0 -3.821059 3.169896 -0.105519 8 1 0 0.657437 1.834907 0.095207 9 1 0 -1.455323 3.083615 0.145556 10 6 0 -3.875772 2.085375 -0.127283 11 6 0 -3.875777 -0.911854 0.109323 12 1 0 -1.455357 -1.910116 -0.163704 13 1 0 0.657418 -0.661429 -0.113500 14 1 0 -4.862610 -0.480631 0.239845 15 1 0 -3.821074 -1.996376 0.087561 16 1 0 -4.862620 1.654160 -0.257730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351575 0.000000 3 C 2.463829 1.462185 0.000000 4 C 2.869978 2.522927 1.497691 0.000000 5 C 2.435446 2.828698 2.522926 1.462185 0.000000 6 C 1.451232 2.435446 2.869977 2.463829 1.351575 7 H 3.991210 2.646164 2.123210 3.499458 4.642337 8 H 1.086703 2.119583 3.451361 3.955987 3.402543 9 H 2.122710 1.087307 2.184427 3.499943 3.915997 10 C 3.669905 2.430504 1.352654 2.513856 3.784912 11 C 4.216321 3.784912 2.513856 1.352654 2.430505 12 H 3.430132 3.915997 3.499942 2.184426 1.087307 13 H 2.194604 3.402543 3.955987 3.451361 2.119583 14 H 4.911735 4.216180 2.792761 2.144852 3.440887 15 H 4.835484 4.642337 3.499458 2.123210 2.646164 16 H 4.592766 3.440887 2.144852 2.792761 4.216179 6 7 8 9 10 6 C 0.000000 7 H 4.835485 0.000000 8 H 2.194604 4.677544 0.000000 9 H 3.430132 2.380587 2.454702 0.000000 10 C 4.216321 1.086119 4.545572 2.632395 0.000000 11 C 3.669905 4.087766 5.300464 4.671582 3.006553 12 H 2.122710 5.604147 4.307683 5.003299 4.671583 13 H 1.086703 5.893715 2.505045 4.307683 5.300465 14 H 4.592766 3.811883 5.987784 4.931769 2.773629 15 H 3.991210 5.169879 5.893713 5.604146 4.087767 16 H 4.911735 1.845392 5.534280 3.716941 1.084818 11 12 13 14 15 11 C 0.000000 12 H 2.632395 0.000000 13 H 4.545571 2.454701 0.000000 14 H 1.084818 3.716942 5.534279 0.000000 15 H 1.086119 2.380587 4.677543 1.845391 0.000000 16 H 2.773629 4.931770 5.987785 2.192012 3.811884 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 1.841478 0.723295 0.057991 2 6 0 0.678647 1.411350 0.092055 3 6 0 -0.621513 0.748844 -0.000969 4 6 0 -0.621513 -0.748845 0.000964 5 6 0 0.678648 -1.411350 -0.092061 6 6 0 1.841478 -0.723295 -0.057989 7 1 0 -1.686611 2.583252 -0.093365 8 1 0 2.791884 1.248039 0.105894 9 1 0 0.679116 2.496674 0.157694 10 6 0 -1.741318 1.498758 -0.116462 11 6 0 -1.741317 -1.498759 0.116466 12 1 0 0.679118 -2.496674 -0.157694 13 1 0 2.791885 -1.248039 -0.105876 14 1 0 -2.728158 -1.067701 0.247479 15 1 0 -1.686609 -2.583253 0.093375 16 1 0 -2.728158 1.067700 -0.247476 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1584895 2.3765971 1.3621784 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 323.9498953719 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= 4.99D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 -0.000004 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) = -309.606012136 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.000010461 0.000037695 -0.000000550 2 6 -0.000014549 -0.000031036 0.000036060 3 6 -0.000016383 0.000035970 -0.000009723 4 6 -0.000016305 -0.000035624 0.000009625 5 6 -0.000014572 0.000030713 -0.000035287 6 6 0.000010482 -0.000037656 0.000000907 7 1 -0.000008269 -0.000004794 0.000025253 8 1 -0.000000543 0.000000223 -0.000005865 9 1 -0.000008529 -0.000008323 0.000001752 10 6 0.000044322 0.000045386 -0.000036450 11 6 0.000044406 -0.000045507 0.000036003 12 1 -0.000008505 0.000008305 -0.000001968 13 1 -0.000000550 -0.000000200 0.000005371 14 1 -0.000006559 -0.000032333 0.000064128 15 1 -0.000008280 0.000004782 -0.000025373 16 1 -0.000006627 0.000032399 -0.000063883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064128 RMS 0.000026656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141194 RMS 0.000041756 Search for a local minimum. Step number 29 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 9 10 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 26 27 28 29 DE= -1.40D-05 DEPred=-5.71D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 4.1550D-01 2.2993D-01 Trust test= 2.45D+00 RLast= 7.66D-02 DXMaxT set to 2.47D-01 ITU= 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00046 0.00110 0.01454 0.01732 0.01846 Eigenvalues --- 0.01972 0.01986 0.02098 0.02355 0.02422 Eigenvalues --- 0.02836 0.02836 0.03334 0.08923 0.09747 Eigenvalues --- 0.13177 0.15410 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.17881 0.22000 0.23087 0.24350 Eigenvalues --- 0.24991 0.26640 0.28778 0.33623 0.34026 Eigenvalues --- 0.34810 0.34938 0.34965 0.35776 0.35995 Eigenvalues --- 0.36059 0.36432 0.40965 0.46895 0.53118 Eigenvalues --- 0.56418 0.60053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.29873617D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82481 0.21276 0.08114 -0.14019 0.02147 Iteration 1 RMS(Cart)= 0.00691936 RMS(Int)= 0.00006474 Iteration 2 RMS(Cart)= 0.00002134 RMS(Int)= 0.00006316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55411 -0.00001 0.00009 0.00019 0.00024 2.55435 R2 2.74243 0.00001 0.00016 -0.00010 0.00000 2.74243 R3 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R4 2.76313 -0.00001 -0.00004 -0.00019 -0.00020 2.76293 R5 2.05471 -0.00001 0.00001 0.00005 0.00006 2.05477 R6 2.83023 0.00010 -0.00040 -0.00028 -0.00061 2.82961 R7 2.55614 0.00002 -0.00005 0.00000 -0.00005 2.55610 R8 2.76313 -0.00001 -0.00004 -0.00019 -0.00020 2.76293 R9 2.55614 0.00002 -0.00005 0.00000 -0.00004 2.55610 R10 2.55411 -0.00001 0.00009 0.00019 0.00024 2.55435 R11 2.05471 -0.00001 0.00001 0.00005 0.00006 2.05477 R12 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R13 2.05247 0.00000 0.00004 -0.00005 -0.00001 2.05245 R14 2.05001 0.00000 0.00005 0.00014 0.00019 2.05020 R15 2.05001 0.00000 0.00005 0.00014 0.00019 2.05020 R16 2.05247 0.00000 0.00004 -0.00005 -0.00001 2.05245 A1 2.10536 -0.00001 -0.00001 -0.00016 -0.00012 2.10523 A2 2.10077 0.00001 0.00003 -0.00009 -0.00008 2.10069 A3 2.07699 0.00001 -0.00003 0.00024 0.00019 2.07718 A4 2.13265 0.00004 -0.00060 0.00021 -0.00023 2.13242 A5 2.10517 -0.00001 0.00018 -0.00011 0.00002 2.10518 A6 2.04484 -0.00003 0.00029 -0.00011 0.00013 2.04498 A7 2.04094 -0.00003 -0.00043 -0.00003 -0.00019 2.04074 A8 2.08330 -0.00011 0.00070 0.00001 0.00059 2.08389 A9 2.15857 0.00014 -0.00035 0.00002 -0.00044 2.15813 A10 2.04093 -0.00003 -0.00043 -0.00003 -0.00019 2.04075 A11 2.15857 0.00014 -0.00035 0.00002 -0.00044 2.15813 A12 2.08330 -0.00011 0.00070 0.00001 0.00059 2.08389 A13 2.13265 0.00004 -0.00060 0.00021 -0.00023 2.13242 A14 2.04484 -0.00003 0.00029 -0.00011 0.00013 2.04498 A15 2.10517 -0.00001 0.00018 -0.00011 0.00002 2.10518 A16 2.10536 -0.00001 -0.00001 -0.00016 -0.00012 2.10523 A17 2.07699 0.00001 -0.00003 0.00024 0.00019 2.07718 A18 2.10077 0.00001 0.00003 -0.00009 -0.00008 2.10069 A19 2.10605 -0.00002 0.00013 -0.00002 0.00011 2.10616 A20 2.14493 0.00004 -0.00039 0.00007 -0.00031 2.14462 A21 2.03214 -0.00003 0.00024 -0.00006 0.00018 2.03232 A22 2.14493 0.00004 -0.00039 0.00007 -0.00031 2.14462 A23 2.10605 -0.00002 0.00013 -0.00002 0.00012 2.10616 A24 2.03214 -0.00003 0.00024 -0.00006 0.00018 2.03232 D1 -0.01314 0.00000 -0.00080 -0.00012 -0.00093 -0.01407 D2 -3.11881 0.00002 0.00144 0.00027 0.00171 -3.11710 D3 3.11632 -0.00001 -0.00152 -0.00068 -0.00221 3.11411 D4 0.01065 0.00001 0.00071 -0.00029 0.00043 0.01107 D5 -0.03617 -0.00001 -0.00232 0.00027 -0.00207 -0.03824 D6 3.11741 0.00000 -0.00161 0.00084 -0.00078 3.11663 D7 3.11740 0.00000 -0.00161 0.00082 -0.00080 3.11659 D8 -0.01222 0.00001 -0.00090 0.00139 0.00049 -0.01173 D9 0.10388 0.00003 0.00659 -0.00014 0.00647 0.11035 D10 -3.00922 0.00004 0.00825 -0.00028 0.00798 -3.00124 D11 -3.07245 0.00001 0.00442 -0.00052 0.00391 -3.06854 D12 0.09763 0.00002 0.00608 -0.00066 0.00543 0.10306 D13 -0.14416 -0.00004 -0.00924 0.00028 -0.00894 -0.15310 D14 2.96759 -0.00006 -0.01095 0.00044 -0.01050 2.95709 D15 2.96759 -0.00006 -0.01094 0.00043 -0.01050 2.95709 D16 -0.20384 -0.00007 -0.01264 0.00059 -0.01206 -0.21591 D17 -0.05065 -0.00003 -0.00311 -0.00019 -0.00329 -0.05394 D18 3.07760 -0.00006 -0.00386 -0.00046 -0.00431 3.07329 D19 3.12146 -0.00002 -0.00133 -0.00034 -0.00168 3.11978 D20 -0.03347 -0.00005 -0.00208 -0.00061 -0.00269 -0.03617 D21 0.10389 0.00003 0.00659 -0.00014 0.00647 0.11036 D22 -3.07246 0.00001 0.00442 -0.00055 0.00388 -3.06858 D23 -3.00921 0.00004 0.00827 -0.00030 0.00798 -3.00123 D24 0.09763 0.00002 0.00609 -0.00070 0.00539 0.10302 D25 -0.03346 -0.00005 -0.00207 -0.00065 -0.00273 -0.03619 D26 3.12147 -0.00002 -0.00132 -0.00038 -0.00171 3.11976 D27 3.07760 -0.00006 -0.00386 -0.00048 -0.00434 3.07326 D28 -0.05065 -0.00003 -0.00311 -0.00022 -0.00332 -0.05397 D29 -0.01315 0.00000 -0.00080 -0.00012 -0.00093 -0.01408 D30 3.11630 -0.00001 -0.00153 -0.00070 -0.00224 3.11406 D31 -3.11881 0.00002 0.00144 0.00030 0.00174 -3.11706 D32 0.01064 0.00001 0.00071 -0.00028 0.00044 0.01108 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.028945 0.001800 NO RMS Displacement 0.006920 0.001200 NO Predicted change in Energy=-4.396706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293220 1.309825 0.051481 2 6 0 -1.456218 1.997783 0.086867 3 6 0 -2.755985 1.335438 -0.011014 4 6 0 -2.755991 -0.161925 -0.007044 5 6 0 -1.456239 -0.824282 -0.105031 6 6 0 -0.293232 -0.136336 -0.069728 7 1 0 -3.821618 3.169192 -0.110827 8 1 0 0.657095 1.834588 0.101040 9 1 0 -1.455857 3.082996 0.154832 10 6 0 -3.875392 2.084666 -0.134267 11 6 0 -3.875393 -0.911146 0.116304 12 1 0 -1.455893 -1.909498 -0.172961 13 1 0 0.657074 -0.661112 -0.119321 14 1 0 -4.860869 -0.479164 0.255162 15 1 0 -3.821633 -1.995672 0.092840 16 1 0 -4.860885 1.652693 -0.273021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351703 0.000000 3 C 2.463691 1.462080 0.000000 4 C 2.869619 2.522413 1.497367 0.000000 5 C 2.435472 2.828583 2.522414 1.462080 0.000000 6 C 1.451232 2.435472 2.869620 2.463690 1.351703 7 H 3.991639 2.646961 2.123250 3.498952 4.641432 8 H 1.086707 2.119652 3.451206 3.955617 3.402681 9 H 2.122861 1.087339 2.184445 3.499438 3.915911 10 C 3.669718 2.430813 1.352629 2.513247 3.783535 11 C 4.215315 3.783536 2.513249 1.352630 2.430811 12 H 3.430193 3.915911 3.499439 2.184444 1.087339 13 H 2.194727 3.402681 3.955618 3.451204 2.119651 14 H 4.909723 4.213697 2.791803 2.144738 3.440981 15 H 4.835051 4.641434 3.498954 2.123252 2.646960 16 H 4.591996 3.440984 2.144738 2.791802 4.213697 6 7 8 9 10 6 C 0.000000 7 H 4.835051 0.000000 8 H 2.194727 4.678133 0.000000 9 H 3.430193 2.382190 2.454787 0.000000 10 C 4.215315 1.086111 4.545475 2.633323 0.000000 11 C 3.669716 4.087008 5.299315 4.669991 3.006272 12 H 2.122861 5.603000 4.307897 5.003243 4.669991 13 H 1.086706 5.893215 2.505409 4.307898 5.299318 14 H 4.591992 3.811101 5.985409 4.928809 2.774175 15 H 3.991637 5.168878 5.893213 5.603000 4.087007 16 H 4.909726 1.845577 5.533635 3.717936 1.084920 11 12 13 14 15 11 C 0.000000 12 H 2.633318 0.000000 13 H 4.545470 2.454786 0.000000 14 H 1.084920 3.717930 5.533628 0.000000 15 H 1.086112 2.382184 4.678128 1.845577 0.000000 16 H 2.774173 4.928812 5.985415 2.196313 3.811098 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 1.841285 0.723007 0.061484 2 6 0 0.678282 1.410916 0.097663 3 6 0 -0.621478 0.748684 -0.001075 4 6 0 -0.621477 -0.748682 0.001070 5 6 0 0.678283 -1.410914 -0.097673 6 6 0 1.841285 -0.723006 -0.061486 7 1 0 -1.687116 2.582553 -0.098696 8 1 0 2.791595 1.247714 0.111720 9 1 0 0.678635 2.496045 0.166951 10 6 0 -1.740884 1.498056 -0.123459 11 6 0 -1.740880 -1.498059 0.123462 12 1 0 0.678637 -2.496046 -0.166924 13 1 0 2.791596 -1.247716 -0.111681 14 1 0 -2.726363 -1.066252 0.262808 15 1 0 -1.687113 -2.582556 0.098679 16 1 0 -2.726370 1.066247 -0.262777 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1587840 2.3764290 1.3629294 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 323.9672206503 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= 5.01D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 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) = -309.606016245 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 -0.000083320 0.000073861 -0.000035196 2 6 0.000088651 0.000029959 0.000013386 3 6 -0.000018626 0.000050521 0.000046669 4 6 -0.000019695 -0.000051490 -0.000047334 5 6 0.000088594 -0.000030393 -0.000011431 6 6 -0.000082890 -0.000073774 0.000036246 7 1 -0.000008080 0.000010716 0.000012209 8 1 0.000000031 -0.000014407 0.000017132 9 1 -0.000001674 -0.000025627 0.000009687 10 6 -0.000030512 0.000038858 -0.000058532 11 6 -0.000029807 -0.000038130 0.000058602 12 1 -0.000001677 0.000025894 -0.000010865 13 1 0.000000078 0.000014512 -0.000018335 14 1 0.000053351 -0.000039975 0.000032253 15 1 -0.000007972 -0.000010424 -0.000011664 16 1 0.000053550 0.000039899 -0.000032826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088651 RMS 0.000041169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174591 RMS 0.000043708 Search for a local minimum. Step number 30 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 9 10 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 26 27 28 29 30 DE= -4.11D-06 DEPred=-4.40D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 4.1550D-01 8.7548D-02 Trust test= 9.34D-01 RLast= 2.92D-02 DXMaxT set to 2.47D-01 ITU= 1 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00018 0.00743 0.01454 0.01776 0.01847 Eigenvalues --- 0.01971 0.01986 0.02103 0.02345 0.02421 Eigenvalues --- 0.02835 0.02836 0.03408 0.10495 0.10634 Eigenvalues --- 0.13143 0.15703 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.19428 0.22000 0.22849 0.24338 Eigenvalues --- 0.24990 0.26274 0.29656 0.34024 0.34810 Eigenvalues --- 0.34911 0.34965 0.35683 0.35980 0.35995 Eigenvalues --- 0.36059 0.37830 0.41053 0.48666 0.53116 Eigenvalues --- 0.56418 0.60113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.33546127D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04759 0.78440 0.13138 0.07974 -0.04311 Iteration 1 RMS(Cart)= 0.00168750 RMS(Int)= 0.00005910 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00005910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55435 -0.00009 -0.00012 0.00000 -0.00015 2.55420 R2 2.74243 0.00003 0.00015 -0.00001 0.00008 2.74251 R3 2.05358 -0.00001 0.00000 -0.00001 -0.00001 2.05357 R4 2.76293 0.00002 0.00012 0.00000 0.00016 2.76309 R5 2.05477 -0.00002 -0.00005 -0.00002 -0.00007 2.05470 R6 2.82961 0.00017 0.00018 0.00001 0.00025 2.82987 R7 2.55610 0.00004 0.00002 -0.00002 0.00000 2.55610 R8 2.76293 0.00002 0.00013 0.00000 0.00016 2.76309 R9 2.55610 0.00004 0.00002 -0.00002 -0.00001 2.55610 R10 2.55435 -0.00009 -0.00012 0.00000 -0.00015 2.55420 R11 2.05477 -0.00003 -0.00005 -0.00002 -0.00007 2.05470 R12 2.05358 -0.00001 0.00000 -0.00001 -0.00001 2.05357 R13 2.05245 0.00001 0.00005 0.00000 0.00005 2.05250 R14 2.05020 -0.00006 -0.00016 0.00004 -0.00013 2.05008 R15 2.05020 -0.00006 -0.00016 0.00004 -0.00013 2.05008 R16 2.05245 0.00001 0.00004 0.00000 0.00005 2.05250 A1 2.10523 0.00003 0.00012 0.00000 0.00018 2.10541 A2 2.10069 0.00000 0.00012 -0.00002 0.00009 2.10078 A3 2.07718 -0.00003 -0.00025 0.00001 -0.00026 2.07693 A4 2.13242 -0.00001 -0.00044 -0.00001 -0.00029 2.13212 A5 2.10518 0.00000 0.00021 -0.00002 0.00014 2.10532 A6 2.04498 0.00000 0.00018 0.00003 0.00015 2.04513 A7 2.04074 -0.00002 -0.00024 -0.00001 0.00000 2.04075 A8 2.08389 -0.00010 0.00016 0.00003 0.00008 2.08398 A9 2.15813 0.00012 0.00003 -0.00003 -0.00010 2.15802 A10 2.04075 -0.00002 -0.00025 0.00000 0.00000 2.04075 A11 2.15813 0.00012 0.00002 -0.00003 -0.00011 2.15802 A12 2.08389 -0.00010 0.00016 0.00003 0.00009 2.08398 A13 2.13242 -0.00001 -0.00044 -0.00001 -0.00029 2.13212 A14 2.04498 0.00000 0.00018 0.00003 0.00015 2.04513 A15 2.10518 0.00000 0.00021 -0.00002 0.00014 2.10532 A16 2.10523 0.00003 0.00012 0.00000 0.00018 2.10541 A17 2.07718 -0.00003 -0.00025 0.00001 -0.00026 2.07693 A18 2.10069 0.00000 0.00013 -0.00002 0.00009 2.10078 A19 2.10616 0.00000 0.00004 0.00005 0.00009 2.10626 A20 2.14462 0.00002 -0.00014 -0.00002 -0.00016 2.14445 A21 2.03232 -0.00002 0.00009 -0.00002 0.00007 2.03239 A22 2.14462 0.00002 -0.00014 -0.00002 -0.00016 2.14445 A23 2.10616 0.00000 0.00004 0.00005 0.00009 2.10626 A24 2.03232 -0.00002 0.00009 -0.00002 0.00007 2.03239 D1 -0.01407 0.00000 -0.00006 -0.00002 -0.00008 -0.01415 D2 -3.11710 0.00001 -0.00003 -0.00002 -0.00004 -3.11714 D3 3.11411 0.00000 0.00026 0.00006 0.00031 3.11442 D4 0.01107 0.00001 0.00029 0.00006 0.00035 0.01143 D5 -0.03824 -0.00001 -0.00055 -0.00001 -0.00057 -0.03881 D6 3.11663 -0.00001 -0.00091 -0.00008 -0.00100 3.11563 D7 3.11659 -0.00001 -0.00087 -0.00009 -0.00096 3.11563 D8 -0.01173 -0.00001 -0.00122 -0.00016 -0.00139 -0.01312 D9 0.11035 0.00002 0.00118 0.00007 0.00127 0.11162 D10 -3.00124 0.00004 0.00188 0.00002 0.00191 -2.99933 D11 -3.06854 0.00001 0.00114 0.00007 0.00123 -3.06731 D12 0.10306 0.00003 0.00185 0.00002 0.00187 0.10493 D13 -0.15310 -0.00003 -0.00174 -0.00010 -0.00182 -0.15491 D14 2.95709 -0.00005 -0.00244 -0.00005 -0.00248 2.95461 D15 2.95709 -0.00005 -0.00245 -0.00005 -0.00249 2.95461 D16 -0.21591 -0.00007 -0.00314 0.00000 -0.00315 -0.21906 D17 -0.05394 -0.00002 -0.00045 -0.00004 -0.00048 -0.05443 D18 3.07329 -0.00004 -0.00052 0.00003 -0.00049 3.07280 D19 3.11978 0.00000 0.00030 -0.00009 0.00021 3.11999 D20 -0.03617 -0.00002 0.00023 -0.00003 0.00019 -0.03597 D21 0.11036 0.00002 0.00115 0.00008 0.00126 0.11162 D22 -3.06858 0.00001 0.00118 0.00008 0.00127 -3.06731 D23 -3.00123 0.00003 0.00184 0.00004 0.00189 -2.99933 D24 0.10302 0.00003 0.00187 0.00003 0.00190 0.10493 D25 -0.03619 -0.00002 0.00024 -0.00002 0.00022 -0.03597 D26 3.11976 0.00000 0.00032 -0.00009 0.00023 3.11999 D27 3.07326 -0.00004 -0.00050 0.00003 -0.00046 3.07280 D28 -0.05397 -0.00002 -0.00042 -0.00004 -0.00045 -0.05442 D29 -0.01408 0.00000 -0.00004 -0.00003 -0.00007 -0.01415 D30 3.11406 0.00000 0.00032 0.00005 0.00036 3.11442 D31 -3.11706 0.00001 -0.00007 -0.00002 -0.00008 -3.11715 D32 0.01108 0.00001 0.00029 0.00005 0.00035 0.01143 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005896 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-9.457893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293462 1.309780 0.052268 2 6 0 -1.456261 1.997891 0.088086 3 6 0 -2.756009 1.335503 -0.010995 4 6 0 -2.756016 -0.161993 -0.007048 5 6 0 -1.456281 -0.824392 -0.106228 6 6 0 -0.293473 -0.136292 -0.070500 7 1 0 -3.821756 3.169175 -0.112691 8 1 0 0.656983 1.834189 0.103007 9 1 0 -1.455855 3.082990 0.157257 10 6 0 -3.875299 2.084610 -0.136016 11 6 0 -3.875303 -0.911090 0.118054 12 1 0 -1.455890 -1.909491 -0.175400 13 1 0 0.656963 -0.660709 -0.121316 14 1 0 -4.860406 -0.478860 0.258251 15 1 0 -3.821772 -1.995655 0.094724 16 1 0 -4.860416 1.652389 -0.276141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351622 0.000000 3 C 2.463494 1.462163 0.000000 4 C 2.869461 2.522600 1.497501 0.000000 5 C 2.435562 2.828964 2.522600 1.462163 0.000000 6 C 1.451274 2.435562 2.869461 2.463494 1.351622 7 H 3.991669 2.647222 2.123326 3.499091 4.641561 8 H 1.086704 2.119628 3.451116 3.955429 3.402605 9 H 2.122841 1.087302 2.184587 3.499618 3.916256 10 C 3.669519 2.430943 1.352627 2.513295 3.783494 11 C 4.214994 3.783494 2.513295 1.352627 2.430943 12 H 3.430274 3.916256 3.499618 2.184587 1.087302 13 H 2.194600 3.402605 3.955428 3.451116 2.119628 14 H 4.909037 4.213247 2.791575 2.144586 3.440974 15 H 4.834943 4.641561 3.499091 2.123325 2.647222 16 H 4.591547 3.440974 2.144585 2.791575 4.213247 6 7 8 9 10 6 C 0.000000 7 H 4.834943 0.000000 8 H 2.194599 4.678442 0.000000 9 H 3.430274 2.382811 2.454899 0.000000 10 C 4.214994 1.086136 4.545484 2.633720 0.000000 11 C 3.669519 4.087134 5.298905 4.669897 3.006454 12 H 2.122841 5.603044 4.307770 5.003552 4.669897 13 H 1.086704 5.892963 2.504963 4.307770 5.298905 14 H 4.591548 3.811108 5.984637 4.928280 2.774394 15 H 3.991669 5.168992 5.892964 5.603045 4.087134 16 H 4.909036 1.845581 5.533398 3.718264 1.084853 11 12 13 14 15 11 C 0.000000 12 H 2.633720 0.000000 13 H 4.545484 2.454899 0.000000 14 H 1.084853 3.718265 5.533399 0.000000 15 H 1.086136 2.382812 4.678443 1.845581 0.000000 16 H 2.774393 4.928279 5.984636 2.197224 3.811108 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 1.841082 0.722958 0.062288 2 6 0 0.678279 1.411019 0.098924 3 6 0 -0.621463 0.748750 -0.001036 4 6 0 -0.621463 -0.748750 0.001038 5 6 0 0.678278 -1.411019 -0.098922 6 6 0 1.841082 -0.722959 -0.062289 7 1 0 -1.687214 2.582543 -0.100477 8 1 0 2.791523 1.247307 0.113719 9 1 0 0.678678 2.496030 0.169452 10 6 0 -1.740751 1.498008 -0.125161 11 6 0 -1.740752 -1.498007 0.125160 12 1 0 0.678676 -2.496031 -0.169452 13 1 0 2.791522 -1.247309 -0.113725 14 1 0 -2.725862 -1.065957 0.265860 15 1 0 -1.687216 -2.582542 0.100475 16 1 0 -2.725861 1.065959 -0.265864 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1582769 2.3765393 1.3630554 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 323.9653467231 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= 5.02D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 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) = -309.606017092 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000004621 0.000025002 0.000001457 2 6 -0.000017386 -0.000027298 0.000027126 3 6 0.000004686 0.000020584 -0.000007834 4 6 0.000004641 -0.000020548 0.000007755 5 6 -0.000017411 0.000027298 -0.000027251 6 6 0.000004645 -0.000025000 -0.000001550 7 1 -0.000005376 -0.000005722 0.000021217 8 1 -0.000000527 0.000000977 -0.000004147 9 1 -0.000006212 -0.000002938 0.000000719 10 6 0.000013873 0.000040949 -0.000032102 11 6 0.000013895 -0.000041049 0.000032183 12 1 -0.000006226 0.000002953 -0.000000661 13 1 -0.000000519 -0.000000981 0.000004282 14 1 0.000006346 -0.000024195 0.000048109 15 1 -0.000005383 0.000005752 -0.000021211 16 1 0.000006332 0.000024217 -0.000048092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048109 RMS 0.000019756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100923 RMS 0.000030841 Search for a local minimum. Step number 31 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 9 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 26 27 28 29 30 31 DE= -8.48D-07 DEPred=-9.46D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 7.27D-03 DXMaxT set to 2.47D-01 ITU= 0 1 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00064 0.00676 0.01453 0.01845 0.01943 Eigenvalues --- 0.01974 0.01996 0.02093 0.02253 0.02415 Eigenvalues --- 0.02830 0.02836 0.03324 0.04524 0.09209 Eigenvalues --- 0.14349 0.15291 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.17459 0.22000 0.22823 0.24335 Eigenvalues --- 0.24990 0.25986 0.28691 0.34024 0.34587 Eigenvalues --- 0.34810 0.34931 0.34965 0.35874 0.35995 Eigenvalues --- 0.36059 0.38122 0.40437 0.42648 0.53116 Eigenvalues --- 0.56418 0.60138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.27890395D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49676 0.04768 0.25053 0.13401 0.07103 Iteration 1 RMS(Cart)= 0.00315831 RMS(Int)= 0.00005152 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00005145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55420 -0.00001 0.00005 0.00004 0.00007 2.55426 R2 2.74251 0.00001 0.00011 -0.00004 0.00001 2.74252 R3 2.05357 0.00000 0.00000 0.00000 0.00001 2.05358 R4 2.76309 -0.00002 -0.00004 0.00000 -0.00002 2.76307 R5 2.05470 0.00000 0.00001 0.00000 0.00001 2.05471 R6 2.82987 0.00007 -0.00020 0.00002 -0.00013 2.82974 R7 2.55610 0.00003 0.00000 -0.00002 -0.00002 2.55608 R8 2.76309 -0.00002 -0.00004 0.00000 -0.00002 2.76307 R9 2.55610 0.00003 0.00000 -0.00002 -0.00002 2.55608 R10 2.55420 -0.00001 0.00005 0.00004 0.00007 2.55426 R11 2.05470 0.00000 0.00001 0.00000 0.00001 2.05471 R12 2.05357 0.00000 0.00000 0.00000 0.00001 2.05358 R13 2.05250 -0.00001 0.00002 -0.00002 0.00000 2.05250 R14 2.05008 -0.00001 -0.00001 0.00003 0.00002 2.05009 R15 2.05008 -0.00001 -0.00001 0.00003 0.00002 2.05009 R16 2.05250 -0.00001 0.00002 -0.00002 0.00000 2.05250 A1 2.10541 -0.00001 -0.00003 0.00001 0.00002 2.10543 A2 2.10078 0.00000 0.00003 -0.00003 -0.00003 2.10075 A3 2.07693 0.00001 0.00000 0.00003 0.00001 2.07693 A4 2.13212 0.00003 -0.00032 -0.00001 -0.00020 2.13193 A5 2.10532 -0.00001 0.00011 -0.00004 0.00002 2.10534 A6 2.04513 -0.00002 0.00013 0.00005 0.00014 2.04527 A7 2.04075 -0.00002 -0.00029 0.00000 -0.00008 2.04067 A8 2.08398 -0.00008 0.00031 0.00004 0.00026 2.08424 A9 2.15802 0.00010 -0.00008 -0.00004 -0.00021 2.15782 A10 2.04075 -0.00002 -0.00029 0.00000 -0.00008 2.04067 A11 2.15802 0.00010 -0.00008 -0.00004 -0.00021 2.15782 A12 2.08398 -0.00008 0.00031 0.00004 0.00026 2.08424 A13 2.13212 0.00003 -0.00032 -0.00001 -0.00020 2.13193 A14 2.04513 -0.00002 0.00013 0.00005 0.00014 2.04527 A15 2.10532 -0.00001 0.00011 -0.00004 0.00002 2.10534 A16 2.10541 -0.00001 -0.00003 0.00001 0.00002 2.10543 A17 2.07693 0.00001 0.00000 0.00003 0.00001 2.07693 A18 2.10078 0.00000 0.00003 -0.00003 -0.00003 2.10075 A19 2.10626 -0.00001 0.00002 0.00010 0.00012 2.10638 A20 2.14445 0.00003 -0.00014 -0.00005 -0.00019 2.14426 A21 2.03239 -0.00002 0.00011 -0.00004 0.00007 2.03246 A22 2.14445 0.00003 -0.00014 -0.00005 -0.00019 2.14426 A23 2.10626 -0.00001 0.00002 0.00010 0.00012 2.10638 A24 2.03239 -0.00002 0.00011 -0.00004 0.00007 2.03246 D1 -0.01415 0.00000 -0.00036 0.00002 -0.00034 -0.01449 D2 -3.11714 0.00001 0.00061 0.00000 0.00062 -3.11652 D3 3.11442 -0.00001 -0.00074 0.00010 -0.00065 3.11377 D4 0.01143 0.00001 0.00023 0.00008 0.00031 0.01174 D5 -0.03881 -0.00001 -0.00094 -0.00007 -0.00102 -0.03983 D6 3.11563 0.00000 -0.00056 -0.00014 -0.00071 3.11492 D7 3.11563 0.00000 -0.00056 -0.00015 -0.00071 3.11492 D8 -0.01312 0.00001 -0.00018 -0.00022 -0.00040 -0.01351 D9 0.11162 0.00002 0.00274 0.00009 0.00285 0.11447 D10 -2.99933 0.00003 0.00357 0.00004 0.00362 -2.99571 D11 -3.06731 0.00001 0.00180 0.00011 0.00192 -3.06539 D12 0.10493 0.00002 0.00263 0.00006 0.00269 0.10762 D13 -0.15491 -0.00003 -0.00386 -0.00015 -0.00398 -0.15890 D14 2.95461 -0.00004 -0.00468 -0.00011 -0.00479 2.94982 D15 2.95461 -0.00004 -0.00469 -0.00010 -0.00478 2.94983 D16 -0.21906 -0.00006 -0.00551 -0.00006 -0.00558 -0.22464 D17 -0.05443 -0.00002 -0.00135 -0.00005 -0.00139 -0.05581 D18 3.07280 -0.00005 -0.00177 0.00006 -0.00171 3.07109 D19 3.11999 -0.00001 -0.00047 -0.00009 -0.00057 3.11942 D20 -0.03597 -0.00004 -0.00089 0.00001 -0.00089 -0.03686 D21 0.11162 0.00002 0.00273 0.00011 0.00286 0.11448 D22 -3.06731 0.00001 0.00180 0.00011 0.00192 -3.06539 D23 -2.99933 0.00003 0.00355 0.00007 0.00363 -2.99570 D24 0.10493 0.00002 0.00262 0.00007 0.00269 0.10762 D25 -0.03597 -0.00004 -0.00090 0.00002 -0.00089 -0.03686 D26 3.11999 -0.00001 -0.00047 -0.00009 -0.00056 3.11943 D27 3.07280 -0.00005 -0.00178 0.00006 -0.00171 3.07109 D28 -0.05442 -0.00002 -0.00134 -0.00005 -0.00139 -0.05581 D29 -0.01415 0.00000 -0.00034 0.00000 -0.00035 -0.01450 D30 3.11442 -0.00001 -0.00072 0.00007 -0.00066 3.11376 D31 -3.11715 0.00001 0.00061 0.00000 0.00062 -3.11652 D32 0.01143 0.00001 0.00023 0.00007 0.00031 0.01173 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012737 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-1.509072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293637 1.309646 0.053854 2 6 0 -1.456445 1.997766 0.090590 3 6 0 -2.756029 1.335468 -0.011043 4 6 0 -2.756036 -0.161958 -0.007006 5 6 0 -1.456465 -0.824267 -0.108739 6 6 0 -0.293648 -0.136158 -0.072086 7 1 0 -3.822064 3.168899 -0.115351 8 1 0 0.656808 1.833933 0.105937 9 1 0 -1.456027 3.082753 0.161559 10 6 0 -3.875117 2.084321 -0.139244 11 6 0 -3.875120 -0.910800 0.121283 12 1 0 -1.456063 -1.909254 -0.179710 13 1 0 0.656788 -0.660454 -0.124236 14 1 0 -4.859555 -0.478176 0.264991 15 1 0 -3.822079 -1.995379 0.097388 16 1 0 -4.859566 1.651705 -0.282876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351659 0.000000 3 C 2.463383 1.462151 0.000000 4 C 2.869274 2.522473 1.497432 0.000000 5 C 2.435609 2.829064 2.522473 1.462151 0.000000 6 C 1.451279 2.435609 2.869274 2.463383 1.351659 7 H 3.991898 2.647663 2.123388 3.498966 4.641280 8 H 1.086708 2.119649 3.451029 3.955229 3.402651 9 H 2.122890 1.087305 2.184674 3.499512 3.916359 10 C 3.669388 2.431109 1.352617 2.513086 3.782948 11 C 4.214493 3.782948 2.513086 1.352617 2.431109 12 H 3.430321 3.916359 3.499512 2.184674 1.087305 13 H 2.194611 3.402651 3.955229 3.451029 2.119649 14 H 4.908003 4.212109 2.791115 2.144474 3.440999 15 H 4.834769 4.641279 3.498966 2.123388 2.647663 16 H 4.591090 3.440998 2.144474 2.791115 4.212109 6 7 8 9 10 6 C 0.000000 7 H 4.834769 0.000000 8 H 2.194611 4.678824 0.000000 9 H 3.430321 2.383743 2.454937 0.000000 10 C 4.214494 1.086137 4.545454 2.634263 0.000000 11 C 3.669388 4.086901 5.298317 4.669272 3.006431 12 H 2.122890 5.602655 4.307814 5.003658 4.669272 13 H 1.086708 5.892719 2.504984 4.307814 5.298318 14 H 4.591089 3.810801 5.983427 4.926958 2.774692 15 H 3.991898 5.168657 5.892718 5.602654 4.086901 16 H 4.908003 1.845630 5.533061 3.718803 1.084862 11 12 13 14 15 11 C 0.000000 12 H 2.634264 0.000000 13 H 4.545453 2.454937 0.000000 14 H 1.084862 3.718804 5.533060 0.000000 15 H 1.086137 2.383744 4.678823 1.845630 0.000000 16 H 2.774692 4.926958 5.983428 2.199217 3.810801 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 1.840942 0.722823 0.063884 2 6 0 0.678129 1.410890 0.101445 3 6 0 -0.621448 0.748715 -0.001074 4 6 0 -0.621447 -0.748716 0.001072 5 6 0 0.678130 -1.410889 -0.101448 6 6 0 1.840943 -0.722821 -0.063882 7 1 0 -1.687488 2.582271 -0.103106 8 1 0 2.791382 1.247048 0.116665 9 1 0 0.678539 2.495786 0.173784 10 6 0 -1.740535 1.497724 -0.128371 11 6 0 -1.740534 -1.497725 0.128373 12 1 0 0.678541 -2.495786 -0.173790 13 1 0 2.791383 -1.247046 -0.116658 14 1 0 -2.724975 -1.065287 0.272590 15 1 0 -1.687486 -2.582272 0.103110 16 1 0 -2.724976 1.065285 -0.272587 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1581850 2.3764986 1.3633871 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 323.9704992557 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= 5.03D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 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) = -309.606018579 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000011585 0.000034954 0.000002992 2 6 0.000000451 -0.000030629 0.000023942 3 6 0.000014190 0.000017151 -0.000006213 4 6 0.000014183 -0.000017013 0.000006192 5 6 0.000000426 0.000030566 -0.000023815 6 6 -0.000011582 -0.000034957 -0.000002878 7 1 -0.000000050 -0.000002890 0.000019203 8 1 -0.000001673 -0.000002118 -0.000005331 9 1 -0.000009200 -0.000005105 0.000000080 10 6 -0.000000510 0.000034898 -0.000028012 11 6 -0.000000492 -0.000035016 0.000027857 12 1 -0.000009202 0.000005095 0.000000010 13 1 -0.000001670 0.000002133 0.000005145 14 1 0.000008404 -0.000019152 0.000043089 15 1 -0.000000061 0.000002903 -0.000019220 16 1 0.000008371 0.000019181 -0.000043041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043089 RMS 0.000018507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085137 RMS 0.000026906 Search for a local minimum. Step number 32 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 9 8 12 11 14 13 16 15 18 17 20 19 22 21 23 24 25 26 27 28 29 30 31 32 DE= -1.49D-06 DEPred=-1.51D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 4.1550D-01 3.9556D-02 Trust test= 9.86D-01 RLast= 1.32D-02 DXMaxT set to 2.47D-01 ITU= 1 0 1 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00869 0.01454 0.01841 0.01856 Eigenvalues --- 0.01972 0.01987 0.02082 0.02318 0.02418 Eigenvalues --- 0.02834 0.02836 0.03479 0.09688 0.10426 Eigenvalues --- 0.13734 0.14731 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.17203 0.21999 0.22314 0.23686 Eigenvalues --- 0.24331 0.24990 0.28053 0.34023 0.34401 Eigenvalues --- 0.34810 0.34939 0.34965 0.35814 0.35995 Eigenvalues --- 0.36059 0.38036 0.40910 0.43848 0.53116 Eigenvalues --- 0.56418 0.60227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.25703406D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.03879 6.11246 0.04120 -4.10937 -0.00550 Iteration 1 RMS(Cart)= 0.02924215 RMS(Int)= 0.00024933 Iteration 2 RMS(Cart)= 0.00037393 RMS(Int)= 0.00005693 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55426 -0.00002 0.00023 -0.00014 0.00012 2.55439 R2 2.74252 0.00001 0.00031 0.00009 0.00045 2.74297 R3 2.05358 0.00000 -0.00001 -0.00003 -0.00004 2.05354 R4 2.76307 -0.00002 -0.00014 -0.00027 -0.00044 2.76263 R5 2.05471 -0.00001 -0.00005 0.00004 -0.00001 2.05470 R6 2.82974 0.00006 -0.00123 -0.00012 -0.00141 2.82833 R7 2.55608 0.00003 -0.00017 0.00014 -0.00003 2.55605 R8 2.76307 -0.00002 -0.00014 -0.00027 -0.00044 2.76263 R9 2.55608 0.00003 -0.00017 0.00014 -0.00003 2.55605 R10 2.55426 -0.00002 0.00023 -0.00014 0.00012 2.55439 R11 2.05471 -0.00001 -0.00005 0.00004 -0.00001 2.05470 R12 2.05358 0.00000 -0.00001 -0.00003 -0.00004 2.05354 R13 2.05250 0.00000 0.00013 0.00000 0.00013 2.05263 R14 2.05009 -0.00001 0.00024 -0.00024 0.00000 2.05010 R15 2.05009 -0.00001 0.00024 -0.00024 0.00000 2.05010 R16 2.05250 0.00000 0.00013 0.00000 0.00013 2.05263 A1 2.10543 -0.00001 0.00019 0.00008 0.00022 2.10564 A2 2.10075 0.00000 0.00006 -0.00005 0.00003 2.10078 A3 2.07693 0.00000 -0.00028 -0.00003 -0.00029 2.07664 A4 2.13193 0.00002 -0.00175 -0.00023 -0.00212 2.12980 A5 2.10534 0.00000 0.00059 0.00009 0.00073 2.10607 A6 2.04527 -0.00002 0.00088 0.00013 0.00105 2.04633 A7 2.04067 -0.00002 -0.00062 0.00012 -0.00075 2.03992 A8 2.08424 -0.00007 0.00226 0.00013 0.00249 2.08673 A9 2.15782 0.00009 -0.00184 -0.00024 -0.00198 2.15584 A10 2.04067 -0.00002 -0.00062 0.00011 -0.00075 2.03992 A11 2.15782 0.00009 -0.00184 -0.00024 -0.00198 2.15584 A12 2.08424 -0.00007 0.00226 0.00013 0.00249 2.08672 A13 2.13193 0.00002 -0.00175 -0.00022 -0.00212 2.12980 A14 2.04527 -0.00002 0.00088 0.00013 0.00105 2.04633 A15 2.10534 0.00000 0.00060 0.00009 0.00073 2.10607 A16 2.10543 -0.00001 0.00019 0.00008 0.00022 2.10564 A17 2.07693 0.00000 -0.00028 -0.00003 -0.00029 2.07664 A18 2.10075 0.00000 0.00006 -0.00005 0.00003 2.10078 A19 2.10638 -0.00001 0.00062 0.00013 0.00074 2.10712 A20 2.14426 0.00002 -0.00155 -0.00032 -0.00188 2.14238 A21 2.03246 -0.00001 0.00090 0.00019 0.00109 2.03355 A22 2.14426 0.00002 -0.00156 -0.00032 -0.00188 2.14238 A23 2.10638 -0.00001 0.00062 0.00013 0.00074 2.10712 A24 2.03246 -0.00001 0.00090 0.00019 0.00109 2.03355 D1 -0.01449 0.00000 -0.00348 0.00011 -0.00337 -0.01786 D2 -3.11652 0.00001 0.00563 0.00038 0.00600 -3.11052 D3 3.11377 -0.00001 -0.00653 -0.00021 -0.00673 3.10704 D4 0.01174 0.00000 0.00258 0.00006 0.00263 0.01437 D5 -0.03983 -0.00001 -0.00880 -0.00029 -0.00908 -0.04890 D6 3.11492 0.00000 -0.00585 0.00010 -0.00574 3.10918 D7 3.11492 0.00000 -0.00579 0.00002 -0.00576 3.10916 D8 -0.01351 0.00001 -0.00284 0.00042 -0.00242 -0.01594 D9 0.11447 0.00002 0.02608 0.00029 0.02634 0.14081 D10 -2.99571 0.00003 0.03338 0.00026 0.03363 -2.96208 D11 -3.06539 0.00001 0.01726 0.00003 0.01728 -3.04812 D12 0.10762 0.00001 0.02456 0.00000 0.02456 0.13218 D13 -0.15890 -0.00003 -0.03619 -0.00053 -0.03673 -0.19563 D14 2.94982 -0.00004 -0.04369 -0.00056 -0.04426 2.90557 D15 2.94983 -0.00004 -0.04375 -0.00049 -0.04425 2.90558 D16 -0.22464 -0.00005 -0.05126 -0.00052 -0.05177 -0.27641 D17 -0.05581 -0.00002 -0.01273 -0.00044 -0.01317 -0.06898 D18 3.07109 -0.00004 -0.01630 -0.00040 -0.01671 3.05437 D19 3.11942 -0.00001 -0.00494 -0.00047 -0.00541 3.11402 D20 -0.03686 -0.00003 -0.00851 -0.00044 -0.00895 -0.04581 D21 0.11448 0.00002 0.02602 0.00034 0.02634 0.14082 D22 -3.06539 0.00001 0.01730 -0.00003 0.01725 -3.04814 D23 -2.99570 0.00003 0.03327 0.00038 0.03364 -2.96206 D24 0.10762 0.00001 0.02454 0.00000 0.02454 0.13216 D25 -0.03686 -0.00003 -0.00857 -0.00039 -0.00895 -0.04581 D26 3.11943 -0.00001 -0.00498 -0.00043 -0.00541 3.11402 D27 3.07109 -0.00004 -0.01630 -0.00043 -0.01673 3.05436 D28 -0.05581 -0.00002 -0.01271 -0.00047 -0.01318 -0.06899 D29 -0.01450 0.00000 -0.00342 0.00005 -0.00337 -0.01786 D30 3.11376 -0.00001 -0.00642 -0.00035 -0.00675 3.10701 D31 -3.11652 0.00001 0.00560 0.00044 0.00603 -3.11050 D32 0.01173 0.00000 0.00260 0.00004 0.00264 0.01438 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.118715 0.001800 NO RMS Displacement 0.029250 0.001200 NO Predicted change in Energy=-4.890673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295828 1.308343 0.068481 2 6 0 -1.458426 1.996426 0.113922 3 6 0 -2.756180 1.335096 -0.011338 4 6 0 -2.756186 -0.161584 -0.006724 5 6 0 -1.458449 -0.822927 -0.132082 6 6 0 -0.295841 -0.134855 -0.086722 7 1 0 -3.824423 3.166289 -0.139530 8 1 0 0.654743 1.831059 0.132290 9 1 0 -1.458403 3.080213 0.201246 10 6 0 -3.873082 2.081572 -0.168942 11 6 0 -3.873081 -0.908052 0.150978 12 1 0 -1.458441 -1.906715 -0.219379 13 1 0 0.654722 -0.657582 -0.150579 14 1 0 -4.850462 -0.471717 0.327812 15 1 0 -3.824435 -1.992768 0.121564 16 1 0 -4.850483 1.645246 -0.345687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351724 0.000000 3 C 2.461791 1.461921 0.000000 4 C 2.867002 2.521060 1.496687 0.000000 5 C 2.436026 2.830065 2.521060 1.461921 0.000000 6 C 1.451520 2.436026 2.867003 2.461791 1.351724 7 H 3.993271 2.651558 2.123875 3.497643 4.638074 8 H 1.086687 2.119709 3.449783 3.952770 3.402809 9 H 2.123376 1.087299 2.185143 3.498105 3.917346 10 C 3.667560 2.432658 1.352604 2.511080 3.777291 11 C 4.209032 3.777290 2.511080 1.352604 2.432657 12 H 3.430908 3.917346 3.498105 2.185142 1.087298 13 H 2.194628 3.402809 3.952771 3.449783 2.119710 14 H 4.896994 4.200403 2.786685 2.143382 3.441018 15 H 4.832310 4.638074 3.497644 2.123876 2.651558 16 H 4.585839 3.441020 2.143382 2.786685 4.200405 6 7 8 9 10 6 C 0.000000 7 H 4.832312 0.000000 8 H 2.194628 4.681843 0.000000 9 H 3.430909 2.391985 2.455713 0.000000 10 C 4.209034 1.086206 4.544744 2.639128 0.000000 11 C 3.667558 4.084974 5.291906 4.662558 3.006693 12 H 2.123376 5.598180 4.308152 5.004635 4.662560 13 H 1.086687 5.889384 2.504665 4.308153 5.291909 14 H 4.585835 3.808707 5.970618 4.913073 2.778726 15 H 3.993270 5.165660 5.889381 5.598178 4.084974 16 H 4.896998 1.846312 5.529060 3.723502 1.084865 11 12 13 14 15 11 C 0.000000 12 H 2.639124 0.000000 13 H 4.544741 2.455713 0.000000 14 H 1.084865 3.723499 5.529055 0.000000 15 H 1.086205 2.391981 4.681840 1.846312 0.000000 16 H 2.778726 4.913077 5.970625 2.221516 3.808707 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 1.839157 0.721499 0.078548 2 6 0 0.676554 1.409515 0.124847 3 6 0 -0.621191 0.748342 -0.001330 4 6 0 -0.621189 -0.748343 0.001322 5 6 0 0.676558 -1.409513 -0.124854 6 6 0 1.839160 -0.721494 -0.078547 7 1 0 -1.689440 2.579695 -0.127161 8 1 0 2.789723 1.244136 0.143078 9 1 0 0.676568 2.493186 0.213591 10 6 0 -1.738091 1.495018 -0.157997 11 6 0 -1.738085 -1.495023 0.158001 12 1 0 0.676575 -2.493186 -0.213572 13 1 0 2.789728 -1.244131 -0.143053 14 1 0 -2.715475 -1.058926 0.335370 15 1 0 -1.689431 -2.579700 0.127167 16 1 0 -2.715483 1.058918 -0.335352 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1567565 2.3767373 1.3669889 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 324.0398593309 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000000 -0.000001 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) = -309.606020260 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000076170 -0.000109693 -0.000027002 2 6 -0.000045030 0.000073224 -0.000019035 3 6 -0.000044105 -0.000019132 0.000017123 4 6 -0.000043896 0.000019143 -0.000017008 5 6 -0.000044949 -0.000073482 0.000020326 6 6 0.000076157 0.000109761 0.000027306 7 1 0.000011046 -0.000008357 -0.000019269 8 1 0.000015509 0.000003581 0.000012517 9 1 0.000012799 0.000007093 0.000004772 10 6 0.000010337 -0.000031634 0.000021884 11 6 0.000010281 0.000031993 -0.000021861 12 1 0.000012848 -0.000007136 -0.000005699 13 1 0.000015459 -0.000003546 -0.000013049 14 1 -0.000036920 0.000047771 -0.000043377 15 1 0.000011111 0.000008209 0.000019259 16 1 -0.000036817 -0.000047794 0.000043115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109761 RMS 0.000039420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136760 RMS 0.000044061 Search for a local minimum. Step number 33 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 9 8 12 11 14 13 16 15 18 17 19 21 23 24 25 26 27 28 29 30 31 32 33 DE= -1.68D-06 DEPred=-4.89D-06 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.22D-01 DXMaxT set to 2.47D-01 ITU= 0 1 0 1 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00154 0.00884 0.01452 0.01703 0.01848 Eigenvalues --- 0.01974 0.01989 0.02088 0.02326 0.02418 Eigenvalues --- 0.02834 0.02837 0.03241 0.09886 0.10917 Eigenvalues --- 0.13955 0.15077 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.19682 0.21999 0.22355 0.24059 Eigenvalues --- 0.24276 0.24984 0.28571 0.34016 0.34495 Eigenvalues --- 0.34810 0.34915 0.34965 0.35601 0.35995 Eigenvalues --- 0.36059 0.38010 0.40459 0.44856 0.53107 Eigenvalues --- 0.56418 0.59874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.74537412D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39489 1.65784 -0.73088 -0.05262 -0.26922 Iteration 1 RMS(Cart)= 0.01182576 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00006144 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55439 0.00011 0.00001 0.00003 0.00005 2.55444 R2 2.74297 -0.00004 -0.00024 -0.00005 -0.00029 2.74269 R3 2.05354 0.00002 0.00003 0.00001 0.00004 2.05358 R4 2.76263 0.00006 0.00024 0.00002 0.00026 2.76289 R5 2.05470 0.00001 0.00001 0.00000 0.00001 2.05470 R6 2.82833 -0.00009 0.00063 -0.00004 0.00059 2.82892 R7 2.55605 -0.00004 -0.00002 0.00002 0.00000 2.55605 R8 2.76263 0.00006 0.00024 0.00002 0.00026 2.76289 R9 2.55605 -0.00004 -0.00002 0.00002 0.00000 2.55605 R10 2.55439 0.00011 0.00001 0.00003 0.00005 2.55444 R11 2.05470 0.00001 0.00001 0.00000 0.00001 2.05470 R12 2.05354 0.00002 0.00003 0.00001 0.00004 2.05358 R13 2.05263 -0.00001 -0.00006 -0.00002 -0.00008 2.05255 R14 2.05010 0.00005 0.00003 0.00002 0.00005 2.05015 R15 2.05010 0.00005 0.00003 0.00002 0.00005 2.05015 R16 2.05263 -0.00001 -0.00006 -0.00002 -0.00008 2.05255 A1 2.10564 0.00000 -0.00009 0.00001 -0.00008 2.10557 A2 2.10078 0.00000 -0.00004 0.00003 -0.00001 2.10077 A3 2.07664 0.00000 0.00015 -0.00004 0.00011 2.07675 A4 2.12980 -0.00002 0.00092 -0.00003 0.00089 2.13069 A5 2.10607 0.00000 -0.00037 0.00004 -0.00033 2.10574 A6 2.04633 0.00002 -0.00040 -0.00001 -0.00041 2.04592 A7 2.03992 0.00002 0.00032 0.00001 0.00033 2.04025 A8 2.08673 0.00011 -0.00105 0.00009 -0.00096 2.08577 A9 2.15584 -0.00014 0.00083 -0.00010 0.00073 2.15657 A10 2.03992 0.00002 0.00032 0.00001 0.00033 2.04025 A11 2.15584 -0.00014 0.00082 -0.00010 0.00073 2.15657 A12 2.08672 0.00011 -0.00104 0.00009 -0.00095 2.08577 A13 2.12980 -0.00002 0.00092 -0.00003 0.00089 2.13069 A14 2.04633 0.00002 -0.00040 0.00000 -0.00040 2.04592 A15 2.10607 0.00000 -0.00037 0.00004 -0.00033 2.10574 A16 2.10564 0.00000 -0.00009 0.00001 -0.00008 2.10557 A17 2.07664 0.00000 0.00015 -0.00004 0.00011 2.07675 A18 2.10078 0.00000 -0.00004 0.00003 -0.00001 2.10077 A19 2.10712 0.00001 -0.00026 -0.00009 -0.00035 2.10677 A20 2.14238 -0.00004 0.00080 -0.00007 0.00073 2.14311 A21 2.03355 0.00003 -0.00051 0.00016 -0.00035 2.03320 A22 2.14238 -0.00004 0.00080 -0.00007 0.00073 2.14311 A23 2.10712 0.00001 -0.00027 -0.00009 -0.00035 2.10677 A24 2.03355 0.00003 -0.00051 0.00016 -0.00035 2.03320 D1 -0.01786 0.00000 0.00140 -0.00004 0.00136 -0.01650 D2 -3.11052 -0.00002 -0.00253 -0.00003 -0.00256 -3.11308 D3 3.10704 0.00001 0.00289 0.00002 0.00291 3.10995 D4 0.01437 0.00000 -0.00104 0.00003 -0.00100 0.01337 D5 -0.04890 0.00001 0.00368 -0.00001 0.00366 -0.04524 D6 3.10918 0.00000 0.00220 -0.00009 0.00211 3.11129 D7 3.10916 0.00000 0.00221 -0.00008 0.00213 3.11130 D8 -0.01594 -0.00001 0.00073 -0.00015 0.00058 -0.01536 D9 0.14081 -0.00002 -0.01079 0.00014 -0.01065 0.13017 D10 -2.96208 -0.00002 -0.01377 0.00019 -0.01359 -2.97566 D11 -3.04812 0.00000 -0.00699 0.00013 -0.00686 -3.05497 D12 0.13218 -0.00001 -0.00997 0.00017 -0.00980 0.12238 D13 -0.19563 0.00003 0.01504 -0.00018 0.01486 -0.18077 D14 2.90557 0.00004 0.01812 -0.00021 0.01791 2.92347 D15 2.90558 0.00004 0.01812 -0.00022 0.01789 2.92347 D16 -0.27641 0.00005 0.02119 -0.00025 0.02094 -0.25547 D17 -0.06898 0.00002 0.00547 -0.00006 0.00541 -0.06357 D18 3.05437 0.00005 0.00699 -0.00004 0.00695 3.06133 D19 3.11402 0.00001 0.00229 -0.00001 0.00228 3.11630 D20 -0.04581 0.00004 0.00382 0.00000 0.00382 -0.04199 D21 0.14082 -0.00002 -0.01078 0.00013 -0.01065 0.13016 D22 -3.04814 0.00000 -0.00696 0.00014 -0.00683 -3.05497 D23 -2.96206 -0.00003 -0.01377 0.00016 -0.01361 -2.97567 D24 0.13216 -0.00001 -0.00995 0.00017 -0.00978 0.12238 D25 -0.04581 0.00004 0.00382 0.00000 0.00383 -0.04199 D26 3.11402 0.00001 0.00229 -0.00001 0.00228 3.11630 D27 3.05436 0.00005 0.00700 -0.00003 0.00697 3.06133 D28 -0.06899 0.00002 0.00547 -0.00005 0.00543 -0.06357 D29 -0.01786 0.00000 0.00140 -0.00003 0.00137 -0.01649 D30 3.10701 0.00001 0.00290 0.00004 0.00294 3.10996 D31 -3.11050 -0.00002 -0.00255 -0.00004 -0.00259 -3.11308 D32 0.01438 0.00000 -0.00105 0.00004 -0.00101 0.01337 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.048257 0.001800 NO RMS Displacement 0.011826 0.001200 NO Predicted change in Energy=-2.981089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294816 1.308880 0.062555 2 6 0 -1.457539 1.997026 0.104464 3 6 0 -2.756107 1.335252 -0.011228 4 6 0 -2.756113 -0.161742 -0.006815 5 6 0 -1.457560 -0.823527 -0.122605 6 6 0 -0.294828 -0.135392 -0.080786 7 1 0 -3.823570 3.167257 -0.129875 8 1 0 0.655720 1.832244 0.121793 9 1 0 -1.457309 3.081321 0.185277 10 6 0 -3.874031 2.082607 -0.156970 11 6 0 -3.874034 -0.909086 0.139008 12 1 0 -1.457346 -1.907822 -0.203421 13 1 0 0.655699 -0.658763 -0.140103 14 1 0 -4.854412 -0.474124 0.302276 15 1 0 -3.823584 -1.993737 0.111910 16 1 0 -4.854424 1.647653 -0.320169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.462538 1.462056 0.000000 4 C 2.868018 2.521697 1.497000 0.000000 5 C 2.435861 2.829679 2.521697 1.462056 0.000000 6 C 1.451367 2.435861 2.868017 2.462538 1.351749 7 H 3.992831 2.649992 2.123628 3.498119 4.639441 8 H 1.086710 2.119745 3.450400 3.953875 3.402764 9 H 2.123205 1.087303 2.185005 3.498749 3.916967 10 C 3.668464 2.432099 1.352603 2.511849 3.779699 11 C 4.211415 3.779700 2.511849 1.352603 2.432099 12 H 3.430655 3.916967 3.498749 2.185005 1.087303 13 H 2.194577 3.402764 3.953875 3.450400 2.119745 14 H 4.901682 4.205289 2.788371 2.143823 3.441106 15 H 4.833417 4.639441 3.498119 2.123628 2.649992 16 H 4.588167 3.441105 2.143823 2.788371 4.205289 6 7 8 9 10 6 C 0.000000 7 H 4.833417 0.000000 8 H 2.194577 4.680773 0.000000 9 H 3.430655 2.388702 2.455426 0.000000 10 C 4.211415 1.086161 4.545221 2.637254 0.000000 11 C 3.668464 4.085513 5.294701 4.665410 3.006298 12 H 2.123205 5.600076 4.308005 5.004262 4.665410 13 H 1.086710 5.890873 2.504737 4.308005 5.294700 14 H 4.588168 3.809074 5.976074 4.918860 2.776495 15 H 3.992831 5.166654 5.890874 5.600076 4.085513 16 H 4.901681 1.846095 5.530922 3.721729 1.084891 11 12 13 14 15 11 C 0.000000 12 H 2.637254 0.000000 13 H 4.545222 2.455426 0.000000 14 H 1.084891 3.721730 5.530923 0.000000 15 H 1.086161 2.388702 4.680774 1.846095 0.000000 16 H 2.776496 4.918859 5.976072 2.211194 3.809074 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 1.839989 0.722041 0.072609 2 6 0 0.677261 1.410127 0.115370 3 6 0 -0.621299 0.748499 -0.001232 4 6 0 -0.621300 -0.748499 0.001234 5 6 0 0.677261 -1.410128 -0.115367 6 6 0 1.839988 -0.722042 -0.072610 7 1 0 -1.688766 2.580652 -0.117537 8 1 0 2.790521 1.245332 0.132564 9 1 0 0.677484 2.494317 0.197592 10 6 0 -1.739221 1.496038 -0.146045 11 6 0 -1.739223 -1.496037 0.146043 12 1 0 0.677482 -2.494317 -0.197593 13 1 0 2.790520 -1.245333 -0.132572 14 1 0 -2.719609 -1.061292 0.309839 15 1 0 -1.688768 -2.580651 0.117537 16 1 0 -2.719606 1.061294 -0.309846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576233 2.3764513 1.3654281 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 324.0080581203 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 0.000001 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) = -309.606022715 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000001401 0.000004808 0.000004458 2 6 -0.000004763 -0.000002725 0.000000004 3 6 0.000005386 -0.000003244 -0.000001116 4 6 0.000005397 0.000003201 0.000001145 5 6 -0.000004816 0.000002817 -0.000000267 6 6 -0.000001401 -0.000004814 -0.000004591 7 1 -0.000002809 0.000004396 0.000000213 8 1 -0.000001794 0.000000744 -0.000001996 9 1 0.000000136 0.000000737 -0.000001008 10 6 0.000004809 -0.000006603 0.000001402 11 6 0.000004797 0.000006581 -0.000001407 12 1 0.000000136 -0.000000750 0.000001130 13 1 -0.000001792 -0.000000759 0.000002197 14 1 0.000000491 -0.000000163 0.000001064 15 1 -0.000002816 -0.000004395 -0.000000263 16 1 0.000000442 0.000000170 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006603 RMS 0.000003055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007952 RMS 0.000002493 Search for a local minimum. Step number 34 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 9 8 12 11 14 13 16 15 18 17 20 19 21 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.45D-06 DEPred=-2.98D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 4.1550D-01 1.4830D-01 Trust test= 8.23D-01 RLast= 4.94D-02 DXMaxT set to 2.47D-01 ITU= 1 0 1 0 1 1 1 -1 1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00173 0.00912 0.01454 0.01808 0.01848 Eigenvalues --- 0.01974 0.01990 0.02091 0.02326 0.02419 Eigenvalues --- 0.02834 0.02836 0.03402 0.09132 0.10396 Eigenvalues --- 0.13946 0.15205 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.20053 0.21999 0.22868 0.23540 Eigenvalues --- 0.24299 0.24987 0.28138 0.34019 0.34810 Eigenvalues --- 0.34866 0.34965 0.35191 0.35811 0.35995 Eigenvalues --- 0.36059 0.37383 0.39756 0.42011 0.53111 Eigenvalues --- 0.56418 0.60325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.10128889D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87278 0.07379 -0.01009 0.01982 0.04369 Iteration 1 RMS(Cart)= 0.00031088 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55444 0.00000 -0.00001 0.00000 -0.00001 2.55443 R2 2.74269 0.00001 0.00001 0.00001 0.00002 2.74270 R3 2.05358 0.00000 0.00000 0.00000 -0.00001 2.05358 R4 2.76289 -0.00001 -0.00001 -0.00001 -0.00002 2.76286 R5 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R6 2.82892 -0.00001 0.00000 -0.00001 -0.00001 2.82891 R7 2.55605 0.00000 0.00000 -0.00001 0.00000 2.55605 R8 2.76289 -0.00001 -0.00001 -0.00001 -0.00002 2.76286 R9 2.55605 0.00000 0.00000 -0.00001 0.00000 2.55605 R10 2.55444 0.00000 -0.00001 0.00000 -0.00001 2.55443 R11 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R12 2.05358 0.00000 0.00000 0.00000 -0.00001 2.05358 R13 2.05255 0.00000 0.00000 0.00001 0.00001 2.05256 R14 2.05015 0.00000 0.00000 0.00000 0.00000 2.05014 R15 2.05015 0.00000 0.00000 0.00000 0.00000 2.05014 R16 2.05255 0.00000 0.00000 0.00001 0.00001 2.05256 A1 2.10557 0.00000 -0.00001 0.00001 0.00000 2.10556 A2 2.10077 0.00000 0.00000 -0.00001 -0.00001 2.10076 A3 2.07675 0.00000 0.00001 0.00000 0.00001 2.07676 A4 2.13069 0.00000 0.00003 -0.00002 0.00001 2.13071 A5 2.10574 0.00000 0.00000 0.00000 -0.00001 2.10574 A6 2.04592 0.00000 -0.00002 0.00002 0.00000 2.04592 A7 2.04025 0.00000 0.00000 0.00001 0.00002 2.04027 A8 2.08577 0.00000 -0.00003 0.00001 -0.00002 2.08575 A9 2.15657 0.00000 0.00003 -0.00003 0.00000 2.15657 A10 2.04025 0.00000 0.00000 0.00001 0.00002 2.04027 A11 2.15657 0.00000 0.00003 -0.00003 0.00000 2.15657 A12 2.08577 0.00000 -0.00003 0.00001 -0.00002 2.08575 A13 2.13069 0.00000 0.00003 -0.00002 0.00001 2.13071 A14 2.04592 0.00000 -0.00002 0.00002 0.00000 2.04592 A15 2.10574 0.00000 0.00000 0.00000 -0.00001 2.10574 A16 2.10557 0.00000 -0.00001 0.00001 0.00000 2.10556 A17 2.07675 0.00000 0.00001 0.00000 0.00001 2.07676 A18 2.10077 0.00000 0.00000 -0.00001 -0.00001 2.10076 A19 2.10677 0.00000 -0.00001 0.00003 0.00002 2.10679 A20 2.14311 0.00000 0.00003 -0.00002 0.00001 2.14312 A21 2.03320 0.00000 -0.00002 -0.00001 -0.00003 2.03316 A22 2.14311 0.00000 0.00003 -0.00002 0.00001 2.14312 A23 2.10677 0.00000 -0.00001 0.00003 0.00002 2.10679 A24 2.03320 0.00000 -0.00002 -0.00001 -0.00003 2.03316 D1 -0.01650 0.00000 0.00003 0.00001 0.00004 -0.01646 D2 -3.11308 0.00000 -0.00003 0.00001 -0.00002 -3.11310 D3 3.10995 0.00000 0.00002 -0.00001 0.00001 3.10995 D4 0.01337 0.00000 -0.00005 0.00000 -0.00005 0.01331 D5 -0.04524 0.00000 0.00011 -0.00001 0.00010 -0.04514 D6 3.11129 0.00000 0.00013 0.00001 0.00013 3.11143 D7 3.11130 0.00000 0.00012 0.00001 0.00013 3.11143 D8 -0.01536 0.00000 0.00014 0.00002 0.00017 -0.01519 D9 0.13017 0.00000 -0.00029 0.00001 -0.00028 0.12988 D10 -2.97566 0.00000 -0.00038 0.00002 -0.00036 -2.97602 D11 -3.05497 0.00000 -0.00023 0.00000 -0.00023 -3.05520 D12 0.12238 0.00000 -0.00032 0.00002 -0.00030 0.12208 D13 -0.18077 0.00000 0.00040 -0.00002 0.00039 -0.18038 D14 2.92347 0.00000 0.00050 -0.00004 0.00046 2.92394 D15 2.92347 0.00000 0.00050 -0.00003 0.00047 2.92394 D16 -0.25547 0.00000 0.00059 -0.00005 0.00054 -0.25493 D17 -0.06357 0.00000 0.00012 -0.00003 0.00010 -0.06347 D18 3.06133 0.00000 0.00014 -0.00002 0.00012 3.06145 D19 3.11630 0.00000 0.00003 -0.00001 0.00002 3.11632 D20 -0.04199 0.00000 0.00004 0.00000 0.00004 -0.04195 D21 0.13016 0.00000 -0.00029 0.00001 -0.00028 0.12988 D22 -3.05497 0.00000 -0.00023 0.00000 -0.00023 -3.05520 D23 -2.97567 0.00000 -0.00038 0.00003 -0.00035 -2.97602 D24 0.12238 0.00000 -0.00032 0.00002 -0.00030 0.12208 D25 -0.04199 0.00000 0.00004 0.00000 0.00004 -0.04195 D26 3.11630 0.00000 0.00002 -0.00001 0.00002 3.11632 D27 3.06133 0.00000 0.00014 -0.00002 0.00011 3.06144 D28 -0.06357 0.00000 0.00012 -0.00003 0.00009 -0.06347 D29 -0.01649 0.00000 0.00003 0.00000 0.00003 -0.01646 D30 3.10996 0.00000 0.00001 -0.00002 0.00000 3.10995 D31 -3.11308 0.00000 -0.00003 0.00001 -0.00002 -3.11310 D32 0.01337 0.00000 -0.00005 0.00000 -0.00005 0.01331 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-4.455241D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4514 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4621 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.497 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3526 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4621 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3526 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3517 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0873 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0867 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0849 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0849 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6401 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.3654 -DE/DX = 0.0 ! ! A3 A(6,1,8) 118.9889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0798 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.65 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2226 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8978 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.5058 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5622 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.8978 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.5622 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.5058 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0798 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2226 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.65 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6401 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.9889 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3654 -DE/DX = 0.0 ! ! A19 A(3,10,7) 120.7089 -DE/DX = 0.0 ! ! A20 A(3,10,16) 122.7911 -DE/DX = 0.0 ! ! A21 A(7,10,16) 116.4935 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.7911 -DE/DX = 0.0 ! ! A23 A(4,11,15) 120.7089 -DE/DX = 0.0 ! ! A24 A(14,11,15) 116.4935 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.9452 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.3663 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.1868 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.7658 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -2.5919 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.264 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.2643 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.8799 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.458 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -170.493 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -175.037 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.012 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -10.3574 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 167.5027 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 167.5026 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -14.6373 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -3.6423 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 175.401 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 178.5507 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -2.406 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 7.4578 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -175.0368 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -170.4934 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 7.012 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -2.4058 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 178.5507 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 175.4013 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -3.6421 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.945 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 178.1873 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -178.3665 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.7658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294816 1.308880 0.062555 2 6 0 -1.457539 1.997026 0.104464 3 6 0 -2.756107 1.335252 -0.011228 4 6 0 -2.756113 -0.161742 -0.006815 5 6 0 -1.457560 -0.823527 -0.122605 6 6 0 -0.294828 -0.135392 -0.080786 7 1 0 -3.823570 3.167257 -0.129875 8 1 0 0.655720 1.832244 0.121793 9 1 0 -1.457309 3.081321 0.185277 10 6 0 -3.874031 2.082607 -0.156970 11 6 0 -3.874034 -0.909086 0.139008 12 1 0 -1.457346 -1.907822 -0.203421 13 1 0 0.655699 -0.658763 -0.140103 14 1 0 -4.854412 -0.474124 0.302276 15 1 0 -3.823584 -1.993737 0.111910 16 1 0 -4.854424 1.647653 -0.320169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.462538 1.462056 0.000000 4 C 2.868018 2.521697 1.497000 0.000000 5 C 2.435861 2.829679 2.521697 1.462056 0.000000 6 C 1.451367 2.435861 2.868017 2.462538 1.351749 7 H 3.992831 2.649992 2.123628 3.498119 4.639441 8 H 1.086710 2.119745 3.450400 3.953875 3.402764 9 H 2.123205 1.087303 2.185005 3.498749 3.916967 10 C 3.668464 2.432099 1.352603 2.511849 3.779699 11 C 4.211415 3.779700 2.511849 1.352603 2.432099 12 H 3.430655 3.916967 3.498749 2.185005 1.087303 13 H 2.194577 3.402764 3.953875 3.450400 2.119745 14 H 4.901682 4.205289 2.788371 2.143823 3.441106 15 H 4.833417 4.639441 3.498119 2.123628 2.649992 16 H 4.588167 3.441105 2.143823 2.788371 4.205289 6 7 8 9 10 6 C 0.000000 7 H 4.833417 0.000000 8 H 2.194577 4.680773 0.000000 9 H 3.430655 2.388702 2.455426 0.000000 10 C 4.211415 1.086161 4.545221 2.637254 0.000000 11 C 3.668464 4.085513 5.294701 4.665410 3.006298 12 H 2.123205 5.600076 4.308005 5.004262 4.665410 13 H 1.086710 5.890873 2.504737 4.308005 5.294700 14 H 4.588168 3.809074 5.976074 4.918860 2.776495 15 H 3.992831 5.166654 5.890874 5.600076 4.085513 16 H 4.901681 1.846095 5.530922 3.721729 1.084891 11 12 13 14 15 11 C 0.000000 12 H 2.637254 0.000000 13 H 4.545222 2.455426 0.000000 14 H 1.084891 3.721730 5.530923 0.000000 15 H 1.086161 2.388702 4.680774 1.846095 0.000000 16 H 2.776496 4.918859 5.976072 2.211194 3.809074 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 1.839989 0.722041 0.072609 2 6 0 0.677261 1.410127 0.115370 3 6 0 -0.621299 0.748499 -0.001232 4 6 0 -0.621300 -0.748499 0.001234 5 6 0 0.677261 -1.410128 -0.115367 6 6 0 1.839988 -0.722042 -0.072610 7 1 0 -1.688766 2.580652 -0.117537 8 1 0 2.790521 1.245332 0.132564 9 1 0 0.677484 2.494317 0.197592 10 6 0 -1.739221 1.496038 -0.146045 11 6 0 -1.739223 -1.496037 0.146043 12 1 0 0.677482 -2.494317 -0.197593 13 1 0 2.790520 -1.245333 -0.132572 14 1 0 -2.719609 -1.061292 0.309839 15 1 0 -1.688768 -2.580651 0.117537 16 1 0 -2.719606 1.061294 -0.309846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576233 2.3764513 1.3654281 ********************************************************************** 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 -10.20206 -10.19015 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85251 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58685 -0.56053 Alpha occ. eigenvalues -- -0.49825 -0.47822 -0.46420 -0.42154 -0.41539 Alpha occ. eigenvalues -- -0.40491 -0.38451 -0.36983 -0.34686 -0.32999 Alpha occ. eigenvalues -- -0.28294 -0.27841 -0.18928 Alpha virt. eigenvalues -- -0.06652 0.02875 0.04565 0.10041 0.11523 Alpha virt. eigenvalues -- 0.12201 0.15882 0.16990 0.17010 0.18279 Alpha virt. eigenvalues -- 0.20001 0.20751 0.24473 0.29509 0.32648 Alpha virt. eigenvalues -- 0.33067 0.35575 0.41004 0.48595 0.48680 Alpha virt. eigenvalues -- 0.50156 0.51366 0.52514 0.56317 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58596 0.60646 0.62900 0.63484 Alpha virt. eigenvalues -- 0.63938 0.65996 0.67029 0.68147 0.68814 Alpha virt. eigenvalues -- 0.71237 0.81264 0.82448 0.82680 0.83666 Alpha virt. eigenvalues -- 0.85093 0.86721 0.90530 0.93198 0.94545 Alpha virt. eigenvalues -- 0.94724 0.96991 0.98519 1.04310 1.05687 Alpha virt. eigenvalues -- 1.08978 1.12077 1.14661 1.19172 1.22705 Alpha virt. eigenvalues -- 1.27804 1.31054 1.32729 1.38456 1.40482 Alpha virt. eigenvalues -- 1.46542 1.48527 1.50972 1.53301 1.54298 Alpha virt. eigenvalues -- 1.65507 1.70606 1.72449 1.73078 1.84911 Alpha virt. eigenvalues -- 1.85119 1.89032 1.92035 1.96842 1.97361 Alpha virt. eigenvalues -- 1.98480 2.05708 2.08069 2.13876 2.17084 Alpha virt. eigenvalues -- 2.19989 2.21004 2.27049 2.29759 2.32011 Alpha virt. eigenvalues -- 2.34844 2.36819 2.37846 2.49799 2.55849 Alpha virt. eigenvalues -- 2.60582 2.61767 2.66902 2.70814 2.78746 Alpha virt. eigenvalues -- 2.82598 2.83512 2.94717 3.16718 3.36302 Alpha virt. eigenvalues -- 4.06311 4.09945 4.13074 4.15889 4.17714 Alpha virt. eigenvalues -- 4.36571 4.40639 4.70476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908655 0.579852 -0.015230 -0.032796 -0.024301 0.437705 2 C 0.579852 5.034054 0.404219 -0.013536 -0.058730 -0.024301 3 C -0.015230 0.404219 4.627236 0.397829 -0.013536 -0.032796 4 C -0.032796 -0.013536 0.397829 4.627236 0.404218 -0.015230 5 C -0.024301 -0.058730 -0.013536 0.404218 5.034054 0.579852 6 C 0.437705 -0.024301 -0.032796 -0.015230 0.579852 4.908655 7 H 0.000209 -0.008591 -0.020731 0.004347 -0.000190 0.000021 8 H 0.356418 -0.037341 0.003631 0.000713 0.004491 -0.042461 9 H -0.043994 0.355576 -0.041487 0.004436 0.000303 0.004669 10 C 0.008271 -0.083144 0.582681 -0.063020 0.011569 -0.000535 11 C -0.000535 0.011569 -0.063020 0.582681 -0.083144 0.008271 12 H 0.004669 0.000303 0.004436 -0.041487 0.355576 -0.043995 13 H -0.042461 0.004491 0.000713 0.003631 -0.037341 0.356418 14 H 0.000017 -0.000098 -0.010029 -0.013143 0.005315 -0.000275 15 H 0.000021 -0.000190 0.004347 -0.020731 -0.008591 0.000209 16 H -0.000275 0.005315 -0.013143 -0.010029 -0.000098 0.000017 7 8 9 10 11 12 1 C 0.000209 0.356418 -0.043994 0.008271 -0.000535 0.004669 2 C -0.008591 -0.037341 0.355576 -0.083144 0.011569 0.000303 3 C -0.020731 0.003631 -0.041487 0.582681 -0.063020 0.004436 4 C 0.004347 0.000713 0.004436 -0.063020 0.582681 -0.041487 5 C -0.000190 0.004491 0.000303 0.011569 -0.083144 0.355576 6 C 0.000021 -0.042461 0.004669 -0.000535 0.008271 -0.043995 7 H 0.558361 -0.000018 0.007441 0.353281 0.000161 0.000002 8 H -0.000018 0.594722 -0.006328 -0.000224 0.000007 -0.000183 9 H 0.007441 -0.006328 0.600538 -0.009937 -0.000123 0.000017 10 C 0.353281 -0.000224 -0.009937 5.316451 -0.033986 -0.000123 11 C 0.000161 0.000007 -0.000123 -0.033986 5.316451 -0.009937 12 H 0.000002 -0.000183 0.000017 -0.000123 -0.009937 0.600537 13 H 0.000000 -0.004486 -0.000183 0.000007 -0.000224 -0.006328 14 H -0.000127 0.000000 -0.000009 0.006530 0.343734 0.000034 15 H 0.000003 0.000000 0.000002 0.000161 0.353281 0.007441 16 H -0.040327 0.000003 0.000034 0.343734 0.006530 -0.000009 13 14 15 16 1 C -0.042461 0.000017 0.000021 -0.000275 2 C 0.004491 -0.000098 -0.000190 0.005315 3 C 0.000713 -0.010029 0.004347 -0.013143 4 C 0.003631 -0.013143 -0.020731 -0.010029 5 C -0.037341 0.005315 -0.008591 -0.000098 6 C 0.356418 -0.000275 0.000209 0.000017 7 H 0.000000 -0.000127 0.000003 -0.040327 8 H -0.004486 0.000000 0.000000 0.000003 9 H -0.000183 -0.000009 0.000002 0.000034 10 C 0.000007 0.006530 0.000161 0.343734 11 C -0.000224 0.343734 0.353281 0.006530 12 H -0.006328 0.000034 0.007441 -0.000009 13 H 0.594722 0.000003 -0.000018 0.000000 14 H 0.000003 0.557103 -0.040327 0.005024 15 H -0.000018 -0.040327 0.558361 -0.000127 16 H 0.000000 0.005024 -0.000127 0.557103 Mulliken charges: 1 1 C -0.136223 2 C -0.169447 3 C 0.184879 4 C 0.184879 5 C -0.169446 6 C -0.136223 7 H 0.146157 8 H 0.131056 9 H 0.129045 10 C -0.431715 11 C -0.431715 12 H 0.129045 13 H 0.131056 14 H 0.146247 15 H 0.146157 16 H 0.146247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005167 2 C -0.040401 3 C 0.184879 4 C 0.184879 5 C -0.040401 6 C -0.005167 10 C -0.139311 11 C -0.139311 Electronic spatial extent (au): = 885.6874 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= -42.2626 YY= -42.4379 ZZ= -51.4243 XY= 0.0000 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1124 YY= 2.9370 ZZ= -6.0494 XY= 0.0000 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9257 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.3784 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.2511 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.1782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8037 YYYY= -463.1974 ZZZZ= -57.7985 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 2.9536 ZZZX= 0.0000 ZZZY= 0.4361 XXYY= -185.5307 XXZZ= -129.5827 YYZZ= -103.6318 XXYZ= -0.4835 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240080581203D+02 E-N=-1.364260640492D+03 KE= 3.065425800792D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d)|C8H8|ST3515|24-Jan -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.2948159396,1.3088798774,0.062554 9365|C,-1.4575389812,1.997025811,0.1044644809|C,-2.7561066477,1.335251 9227,-0.0112277235|C,-2.7561132359,-0.1617417983,-0.0068152421|C,-1.45 75601056,-0.8235274163,-0.1226047115|C,-0.2948278335,-0.1353915533,-0. 0807863236|H,-3.8235700778,3.1672565019,-0.1298749307|H,0.6557202798,1 .8322438046,0.1217931984|H,-1.4573093243,3.081321022,0.1852773243|C,-3 .8740310129,2.0826066777,-0.1569702874|C,-3.8740338153,-0.9090863747,0 .1390081873|H,-1.4573463425,-1.9078223296,-0.2034212326|H,0.655699161, -0.65876331,-0.140103498|H,-4.8544118036,-0.4741244012,0.3022756457|H, -3.8235843958,-1.9937366594,0.1119104514|H,-4.8544242452,1.6476534256, -0.3201692751||Version=EM64W-G09RevD.01|State=1-A|HF=-309.6060227|RMSD =5.346e-009|RMSF=3.055e-006|Dipole=0.0524395,-0.0000005,-0.0000049|Qua drupole=2.3139642,2.1843122,-4.4982765,0.0000123,-0.0002608,0.2713229| PG=C01 [X(C8H8)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 48 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:03:16 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2948159396,1.3088798774,0.0625549365 C,0,-1.4575389812,1.997025811,0.1044644809 C,0,-2.7561066477,1.3352519227,-0.0112277235 C,0,-2.7561132359,-0.1617417983,-0.0068152421 C,0,-1.4575601056,-0.8235274163,-0.1226047115 C,0,-0.2948278335,-0.1353915533,-0.0807863236 H,0,-3.8235700778,3.1672565019,-0.1298749307 H,0,0.6557202798,1.8322438046,0.1217931984 H,0,-1.4573093243,3.081321022,0.1852773243 C,0,-3.8740310129,2.0826066777,-0.1569702874 C,0,-3.8740338153,-0.9090863747,0.1390081873 H,0,-1.4573463425,-1.9078223296,-0.2034212326 H,0,0.655699161,-0.65876331,-0.140103498 H,0,-4.8544118036,-0.4741244012,0.3022756457 H,0,-3.8235843958,-1.9937366594,0.1119104514 H,0,-4.8544242452,1.6476534256,-0.3201692751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4514 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4621 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.497 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3526 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4621 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3526 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3517 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0849 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6401 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.3654 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.9889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.0798 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.65 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2226 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.8978 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.5058 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.5622 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.8978 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.5622 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.5058 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0798 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2226 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.65 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6401 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.9889 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.3654 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.7089 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 122.7911 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 116.4935 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.7911 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 120.7089 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 116.4935 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.3663 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.1868 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.7658 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.5919 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 178.264 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 178.2643 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.8799 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 7.458 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -170.493 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -175.037 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.012 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -10.3574 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 167.5027 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 167.5026 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -14.6373 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -3.6423 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 175.401 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 178.5507 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -2.406 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 7.4578 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -175.0368 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -170.4934 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 7.012 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -2.4058 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 178.5507 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 175.4013 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -3.6421 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.945 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 178.1873 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -178.3665 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.7658 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294816 1.308880 0.062555 2 6 0 -1.457539 1.997026 0.104464 3 6 0 -2.756107 1.335252 -0.011228 4 6 0 -2.756113 -0.161742 -0.006815 5 6 0 -1.457560 -0.823527 -0.122605 6 6 0 -0.294828 -0.135392 -0.080786 7 1 0 -3.823570 3.167257 -0.129875 8 1 0 0.655720 1.832244 0.121793 9 1 0 -1.457309 3.081321 0.185277 10 6 0 -3.874031 2.082607 -0.156970 11 6 0 -3.874034 -0.909086 0.139008 12 1 0 -1.457346 -1.907822 -0.203421 13 1 0 0.655699 -0.658763 -0.140103 14 1 0 -4.854412 -0.474124 0.302276 15 1 0 -3.823584 -1.993737 0.111910 16 1 0 -4.854424 1.647653 -0.320169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.462538 1.462056 0.000000 4 C 2.868018 2.521697 1.497000 0.000000 5 C 2.435861 2.829679 2.521697 1.462056 0.000000 6 C 1.451367 2.435861 2.868017 2.462538 1.351749 7 H 3.992831 2.649992 2.123628 3.498119 4.639441 8 H 1.086710 2.119745 3.450400 3.953875 3.402764 9 H 2.123205 1.087303 2.185005 3.498749 3.916967 10 C 3.668464 2.432099 1.352603 2.511849 3.779699 11 C 4.211415 3.779700 2.511849 1.352603 2.432099 12 H 3.430655 3.916967 3.498749 2.185005 1.087303 13 H 2.194577 3.402764 3.953875 3.450400 2.119745 14 H 4.901682 4.205289 2.788371 2.143823 3.441106 15 H 4.833417 4.639441 3.498119 2.123628 2.649992 16 H 4.588167 3.441105 2.143823 2.788371 4.205289 6 7 8 9 10 6 C 0.000000 7 H 4.833417 0.000000 8 H 2.194577 4.680773 0.000000 9 H 3.430655 2.388702 2.455426 0.000000 10 C 4.211415 1.086161 4.545221 2.637254 0.000000 11 C 3.668464 4.085513 5.294701 4.665410 3.006298 12 H 2.123205 5.600076 4.308005 5.004262 4.665410 13 H 1.086710 5.890873 2.504737 4.308005 5.294700 14 H 4.588168 3.809074 5.976074 4.918860 2.776495 15 H 3.992831 5.166654 5.890874 5.600076 4.085513 16 H 4.901681 1.846095 5.530922 3.721729 1.084891 11 12 13 14 15 11 C 0.000000 12 H 2.637254 0.000000 13 H 4.545222 2.455426 0.000000 14 H 1.084891 3.721730 5.530923 0.000000 15 H 1.086161 2.388702 4.680774 1.846095 0.000000 16 H 2.776496 4.918859 5.976072 2.211194 3.809074 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 1.839989 0.722041 0.072609 2 6 0 0.677261 1.410127 0.115370 3 6 0 -0.621299 0.748499 -0.001232 4 6 0 -0.621300 -0.748499 0.001234 5 6 0 0.677261 -1.410128 -0.115367 6 6 0 1.839988 -0.722042 -0.072610 7 1 0 -1.688766 2.580652 -0.117537 8 1 0 2.790521 1.245332 0.132564 9 1 0 0.677484 2.494317 0.197592 10 6 0 -1.739221 1.496038 -0.146045 11 6 0 -1.739223 -1.496037 0.146043 12 1 0 0.677482 -2.494317 -0.197593 13 1 0 2.790520 -1.245333 -0.132572 14 1 0 -2.719609 -1.061292 0.309839 15 1 0 -1.688768 -2.580651 0.117537 16 1 0 -2.719606 1.061294 -0.309846 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1576233 2.3764513 1.3654281 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 324.0080581203 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Xylylene B3LYP.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) = -309.606022715 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 0.11048244D+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. 29 vectors produced by pass 5 Test12= 5.93D-15 1.96D-09 XBig12= 4.05D-10 3.07D-06. 3 vectors produced by pass 6 Test12= 5.93D-15 1.96D-09 XBig12= 4.07D-13 8.82D-08. 2 vectors produced by pass 7 Test12= 5.93D-15 1.96D-09 XBig12= 3.26D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 274 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 -10.20206 -10.19015 -10.18985 -10.18893 Alpha occ. eigenvalues -- -10.18888 -10.18378 -10.18378 -0.85251 -0.77586 Alpha occ. eigenvalues -- -0.76753 -0.69534 -0.64272 -0.58685 -0.56053 Alpha occ. eigenvalues -- -0.49825 -0.47822 -0.46420 -0.42154 -0.41539 Alpha occ. eigenvalues -- -0.40491 -0.38451 -0.36983 -0.34686 -0.32999 Alpha occ. eigenvalues -- -0.28294 -0.27841 -0.18928 Alpha virt. eigenvalues -- -0.06652 0.02875 0.04565 0.10041 0.11523 Alpha virt. eigenvalues -- 0.12201 0.15882 0.16990 0.17010 0.18279 Alpha virt. eigenvalues -- 0.20001 0.20751 0.24473 0.29509 0.32648 Alpha virt. eigenvalues -- 0.33067 0.35575 0.41004 0.48595 0.48680 Alpha virt. eigenvalues -- 0.50156 0.51366 0.52514 0.56317 0.56748 Alpha virt. eigenvalues -- 0.57199 0.58596 0.60646 0.62900 0.63484 Alpha virt. eigenvalues -- 0.63938 0.65996 0.67029 0.68147 0.68814 Alpha virt. eigenvalues -- 0.71237 0.81264 0.82448 0.82680 0.83666 Alpha virt. eigenvalues -- 0.85093 0.86721 0.90530 0.93198 0.94545 Alpha virt. eigenvalues -- 0.94724 0.96991 0.98519 1.04310 1.05687 Alpha virt. eigenvalues -- 1.08978 1.12077 1.14661 1.19172 1.22705 Alpha virt. eigenvalues -- 1.27804 1.31054 1.32729 1.38456 1.40482 Alpha virt. eigenvalues -- 1.46542 1.48527 1.50972 1.53301 1.54298 Alpha virt. eigenvalues -- 1.65507 1.70606 1.72449 1.73078 1.84911 Alpha virt. eigenvalues -- 1.85119 1.89032 1.92035 1.96842 1.97361 Alpha virt. eigenvalues -- 1.98480 2.05708 2.08069 2.13876 2.17084 Alpha virt. eigenvalues -- 2.19989 2.21004 2.27049 2.29759 2.32011 Alpha virt. eigenvalues -- 2.34844 2.36819 2.37846 2.49799 2.55849 Alpha virt. eigenvalues -- 2.60582 2.61767 2.66902 2.70814 2.78746 Alpha virt. eigenvalues -- 2.82598 2.83512 2.94717 3.16718 3.36302 Alpha virt. eigenvalues -- 4.06311 4.09945 4.13074 4.15889 4.17714 Alpha virt. eigenvalues -- 4.36571 4.40639 4.70476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908655 0.579852 -0.015230 -0.032796 -0.024301 0.437705 2 C 0.579852 5.034054 0.404219 -0.013536 -0.058730 -0.024301 3 C -0.015230 0.404219 4.627236 0.397829 -0.013536 -0.032796 4 C -0.032796 -0.013536 0.397829 4.627236 0.404218 -0.015230 5 C -0.024301 -0.058730 -0.013536 0.404218 5.034054 0.579852 6 C 0.437705 -0.024301 -0.032796 -0.015230 0.579852 4.908655 7 H 0.000209 -0.008591 -0.020731 0.004347 -0.000190 0.000021 8 H 0.356418 -0.037341 0.003631 0.000713 0.004491 -0.042461 9 H -0.043994 0.355576 -0.041487 0.004436 0.000303 0.004669 10 C 0.008271 -0.083144 0.582681 -0.063020 0.011569 -0.000535 11 C -0.000535 0.011569 -0.063020 0.582681 -0.083144 0.008271 12 H 0.004669 0.000303 0.004436 -0.041487 0.355576 -0.043994 13 H -0.042461 0.004491 0.000713 0.003631 -0.037341 0.356418 14 H 0.000017 -0.000098 -0.010029 -0.013143 0.005315 -0.000275 15 H 0.000021 -0.000190 0.004347 -0.020731 -0.008591 0.000209 16 H -0.000275 0.005315 -0.013143 -0.010029 -0.000098 0.000017 7 8 9 10 11 12 1 C 0.000209 0.356418 -0.043994 0.008271 -0.000535 0.004669 2 C -0.008591 -0.037341 0.355576 -0.083144 0.011569 0.000303 3 C -0.020731 0.003631 -0.041487 0.582681 -0.063020 0.004436 4 C 0.004347 0.000713 0.004436 -0.063020 0.582681 -0.041487 5 C -0.000190 0.004491 0.000303 0.011569 -0.083144 0.355576 6 C 0.000021 -0.042461 0.004669 -0.000535 0.008271 -0.043994 7 H 0.558361 -0.000018 0.007441 0.353281 0.000161 0.000002 8 H -0.000018 0.594722 -0.006328 -0.000224 0.000007 -0.000183 9 H 0.007441 -0.006328 0.600538 -0.009937 -0.000123 0.000017 10 C 0.353281 -0.000224 -0.009937 5.316451 -0.033986 -0.000123 11 C 0.000161 0.000007 -0.000123 -0.033986 5.316452 -0.009937 12 H 0.000002 -0.000183 0.000017 -0.000123 -0.009937 0.600537 13 H 0.000000 -0.004486 -0.000183 0.000007 -0.000224 -0.006328 14 H -0.000127 0.000000 -0.000009 0.006530 0.343734 0.000034 15 H 0.000003 0.000000 0.000002 0.000161 0.353281 0.007441 16 H -0.040326 0.000003 0.000034 0.343734 0.006530 -0.000009 13 14 15 16 1 C -0.042461 0.000017 0.000021 -0.000275 2 C 0.004491 -0.000098 -0.000190 0.005315 3 C 0.000713 -0.010029 0.004347 -0.013143 4 C 0.003631 -0.013143 -0.020731 -0.010029 5 C -0.037341 0.005315 -0.008591 -0.000098 6 C 0.356418 -0.000275 0.000209 0.000017 7 H 0.000000 -0.000127 0.000003 -0.040326 8 H -0.004486 0.000000 0.000000 0.000003 9 H -0.000183 -0.000009 0.000002 0.000034 10 C 0.000007 0.006530 0.000161 0.343734 11 C -0.000224 0.343734 0.353281 0.006530 12 H -0.006328 0.000034 0.007441 -0.000009 13 H 0.594722 0.000003 -0.000018 0.000000 14 H 0.000003 0.557103 -0.040327 0.005024 15 H -0.000018 -0.040327 0.558361 -0.000127 16 H 0.000000 0.005024 -0.000127 0.557103 Mulliken charges: 1 1 C -0.136223 2 C -0.169446 3 C 0.184879 4 C 0.184879 5 C -0.169446 6 C -0.136223 7 H 0.146157 8 H 0.131056 9 H 0.129045 10 C -0.431715 11 C -0.431716 12 H 0.129045 13 H 0.131056 14 H 0.146247 15 H 0.146157 16 H 0.146247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005167 2 C -0.040401 3 C 0.184879 4 C 0.184879 5 C -0.040401 6 C -0.005167 10 C -0.139311 11 C -0.139311 APT charges: 1 1 C 0.015553 2 C -0.008868 3 C 0.035911 4 C 0.035912 5 C -0.008869 6 C 0.015554 7 H 0.034397 8 H 0.009418 9 H 0.012568 10 C -0.129437 11 C -0.129438 12 H 0.012568 13 H 0.009418 14 H 0.030458 15 H 0.034397 16 H 0.030458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024971 2 C 0.003700 3 C 0.035911 4 C 0.035912 5 C 0.003699 6 C 0.024972 10 C -0.064583 11 C -0.064583 Electronic spatial extent (au): = 885.6873 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= -42.2626 YY= -42.4379 ZZ= -51.4243 XY= 0.0000 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1124 YY= 2.9370 ZZ= -6.0494 XY= 0.0000 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9257 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.3784 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.2511 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.1782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.8036 YYYY= -463.1974 ZZZZ= -57.7985 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 2.9536 ZZZX= 0.0000 ZZZY= 0.4361 XXYY= -185.5307 XXZZ= -129.5827 YYZZ= -103.6318 XXYZ= -0.4835 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.240080581203D+02 E-N=-1.364260645443D+03 KE= 3.065425815249D+02 Exact polarizability: 114.601 0.000 107.869 0.000 -0.508 28.657 Approx polarizability: 196.884 0.000 190.645 0.000 -2.949 43.808 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 --- -5.9037 -1.6691 -0.0004 0.0004 0.0009 4.0317 Low frequencies --- 57.9827 238.3352 362.3191 Diagonal vibrational polarizability: 0.9750255 1.5641442 6.7311831 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 -- 57.9826 238.3352 362.3191 Red. masses -- 3.1593 3.5710 2.5471 Frc consts -- 0.0063 0.1195 0.1970 IR Inten -- 0.0235 1.3372 1.0775 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 -0.02 -0.03 -0.20 0.06 -0.01 -0.25 0.37 0.22 -0.10 8 1 -0.01 -0.02 0.22 0.01 0.04 -0.35 -0.03 0.01 0.08 9 1 -0.01 -0.02 0.31 -0.01 -0.01 0.28 -0.03 -0.04 0.02 10 6 0.02 -0.03 -0.22 0.05 -0.02 -0.14 0.08 0.23 -0.03 11 6 0.02 0.03 0.22 -0.05 -0.02 -0.14 0.08 -0.23 0.03 12 1 -0.01 0.02 -0.31 0.01 -0.01 0.28 -0.03 0.04 -0.02 13 1 -0.01 0.02 -0.22 -0.01 0.04 -0.35 -0.03 -0.01 -0.08 14 1 0.07 0.06 0.46 -0.08 -0.02 -0.32 -0.04 -0.47 -0.08 15 1 -0.02 0.03 0.20 -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 -- 417.0111 437.1329 441.0599 Red. masses -- 2.4820 2.2359 3.0218 Frc consts -- 0.2543 0.2517 0.3463 IR Inten -- 1.1855 0.0240 9.1417 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 -0.42 -0.04 -0.19 -0.04 -0.03 -0.16 0.17 -0.05 -0.34 8 1 0.07 -0.16 -0.03 0.01 -0.04 0.51 0.07 0.06 -0.05 9 1 0.23 0.05 -0.09 0.01 -0.01 0.07 -0.04 0.07 -0.48 10 6 -0.13 -0.06 -0.03 -0.03 -0.03 0.02 0.11 -0.06 -0.03 11 6 0.13 -0.06 -0.03 -0.03 0.03 -0.02 -0.11 -0.06 -0.03 12 1 -0.23 0.05 -0.09 0.01 0.01 -0.07 0.04 0.07 -0.48 13 1 -0.07 -0.16 -0.03 0.01 0.04 -0.51 -0.07 0.06 -0.05 14 1 0.00 -0.35 0.01 -0.08 0.06 -0.38 -0.09 -0.06 0.09 15 1 0.42 -0.04 -0.19 -0.04 0.03 0.16 -0.17 -0.05 -0.34 16 1 0.00 -0.35 0.01 -0.08 -0.06 0.38 0.09 -0.06 0.09 7 8 9 A A A Frequencies -- 503.6406 591.7588 649.0220 Red. masses -- 3.9203 6.3682 1.0294 Frc consts -- 0.5859 1.3139 0.2555 IR Inten -- 7.3851 0.6153 14.6213 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 -0.11 -0.12 0.22 -0.20 0.03 -0.09 -0.08 -0.01 0.43 8 1 0.21 -0.03 0.12 0.15 0.24 -0.04 0.01 0.02 -0.26 9 1 0.02 0.06 0.33 0.07 -0.31 0.05 0.01 0.03 -0.31 10 6 0.09 -0.13 0.04 -0.17 0.03 -0.02 0.00 0.00 0.00 11 6 -0.09 -0.13 0.04 -0.17 -0.03 0.02 0.00 0.00 0.00 12 1 -0.02 0.06 0.33 0.07 0.31 -0.05 -0.01 0.03 -0.31 13 1 -0.21 -0.03 0.12 0.15 -0.24 0.04 -0.01 0.02 -0.26 14 1 -0.17 -0.30 0.05 -0.17 -0.01 0.02 -0.07 -0.01 -0.38 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 -- 686.9962 726.8275 751.6286 Red. masses -- 1.2743 4.1694 2.6011 Frc consts -- 0.3544 1.2977 0.8658 IR Inten -- 0.5180 0.6030 0.6619 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 -0.04 0.00 0.48 -0.39 0.16 0.00 0.05 0.00 -0.52 8 1 0.00 0.00 0.10 0.15 -0.11 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 -0.20 0.29 0.22 0.02 0.02 0.02 -0.39 10 6 0.00 0.01 0.01 -0.15 0.14 -0.02 0.01 -0.01 0.01 11 6 0.00 -0.01 -0.01 -0.15 -0.14 0.02 0.01 0.01 -0.01 12 1 0.00 0.00 0.20 0.29 -0.22 -0.02 0.02 -0.02 0.39 13 1 0.00 0.00 -0.10 0.15 0.11 -0.01 0.00 0.00 0.01 14 1 0.07 -0.03 0.45 -0.08 0.03 0.07 0.03 0.05 -0.01 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 -- 805.8389 845.0452 872.8506 Red. masses -- 1.3323 1.4378 3.5413 Frc consts -- 0.5097 0.6049 1.5896 IR Inten -- 21.5940 0.1308 1.5498 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 0.02 0.01 -0.21 0.03 0.00 -0.13 0.15 0.02 -0.05 8 1 0.01 0.05 -0.48 -0.01 -0.03 0.40 0.33 -0.09 -0.05 9 1 0.01 0.02 -0.27 -0.03 -0.04 0.49 -0.02 -0.07 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.16 0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.16 0.03 -0.01 12 1 -0.01 0.02 -0.27 -0.03 0.04 -0.49 0.02 -0.07 0.03 13 1 -0.01 0.05 -0.48 -0.01 0.03 -0.40 -0.33 -0.09 -0.05 14 1 0.06 -0.01 0.36 0.05 0.00 0.24 0.29 0.37 -0.12 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 0.05 0.00 -0.24 -0.29 0.37 -0.12 16 17 18 A A A Frequencies -- 896.3118 900.0910 968.4803 Red. masses -- 1.3880 1.6240 1.9759 Frc consts -- 0.6570 0.7752 1.0919 IR Inten -- 91.3599 1.4180 0.4889 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 0.05 0.01 -0.48 -0.06 -0.02 0.45 0.43 -0.10 0.06 8 1 -0.01 0.02 -0.08 0.00 -0.01 0.14 0.07 0.15 -0.06 9 1 0.00 0.00 0.02 0.00 -0.01 0.06 -0.17 0.11 0.04 10 6 -0.01 0.00 0.12 0.02 0.00 -0.13 -0.05 -0.08 -0.01 11 6 0.01 0.00 0.12 0.02 0.00 0.13 -0.05 0.08 0.01 12 1 0.00 0.00 0.02 0.00 0.01 -0.06 -0.17 -0.11 -0.04 13 1 0.01 0.02 -0.08 0.00 0.01 -0.14 0.07 -0.15 0.06 14 1 -0.10 -0.02 -0.48 -0.08 0.01 -0.48 -0.23 -0.36 0.04 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 -- 971.5292 974.1933 992.1390 Red. masses -- 1.4347 1.8032 1.2838 Frc consts -- 0.7979 1.0083 0.7446 IR Inten -- 3.6686 1.4846 0.1726 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 -0.07 -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 -0.07 -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 -0.19 0.04 0.04 0.32 -0.08 0.08 0.04 -0.01 -0.02 8 1 -0.01 0.12 -0.40 0.00 -0.11 -0.31 0.00 -0.04 0.52 9 1 -0.09 -0.11 0.46 0.13 0.11 0.33 0.00 0.04 -0.45 10 6 0.02 0.04 -0.01 -0.02 -0.07 -0.01 -0.01 -0.01 0.01 11 6 -0.02 0.04 -0.01 0.02 -0.07 -0.01 -0.01 0.01 -0.01 12 1 0.09 -0.11 0.46 -0.13 0.11 0.33 0.00 -0.04 0.45 13 1 0.01 0.12 -0.40 0.00 -0.11 -0.31 0.00 0.04 -0.52 14 1 -0.10 -0.16 0.02 0.17 0.27 -0.02 -0.02 -0.03 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 -- 1028.6746 1195.0360 1197.5648 Red. masses -- 1.7282 1.3611 1.0962 Frc consts -- 1.0774 1.1453 0.9263 IR Inten -- 1.9412 3.2669 0.2454 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 -0.29 0.07 -0.03 0.21 -0.07 0.04 0.09 -0.02 0.01 8 1 -0.07 0.38 0.04 -0.24 0.43 0.04 -0.29 0.48 0.04 9 1 -0.37 0.02 -0.02 0.41 -0.08 0.01 0.40 -0.02 0.01 10 6 0.05 0.05 0.01 -0.01 -0.05 0.00 -0.01 -0.02 0.00 11 6 0.05 -0.05 -0.01 0.01 -0.05 0.00 -0.01 0.02 0.00 12 1 -0.37 -0.02 0.02 -0.41 -0.08 0.01 0.40 0.02 -0.01 13 1 -0.07 -0.38 -0.04 0.24 0.43 0.04 -0.29 -0.48 -0.04 14 1 0.18 0.25 -0.03 0.08 0.11 -0.02 -0.04 -0.06 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 -- 1275.0079 1336.8381 1388.8147 Red. masses -- 1.7451 2.5111 1.4026 Frc consts -- 1.6715 2.6441 1.5939 IR Inten -- 1.8564 0.0736 0.3099 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 0.28 -0.08 0.04 0.02 0.00 -0.01 0.30 -0.05 0.04 8 1 0.05 -0.08 -0.01 -0.05 0.05 0.00 0.25 -0.39 -0.04 9 1 -0.58 -0.04 -0.02 -0.49 -0.06 -0.01 0.33 -0.03 0.01 10 6 -0.02 -0.07 0.00 -0.09 -0.01 -0.01 0.02 -0.02 0.00 11 6 0.02 -0.07 0.00 -0.09 0.01 0.01 -0.02 -0.02 0.00 12 1 0.58 -0.04 -0.02 -0.49 0.06 0.01 -0.33 -0.03 0.01 13 1 -0.05 -0.08 -0.01 -0.05 -0.05 0.00 -0.25 -0.39 -0.04 14 1 0.11 0.15 -0.02 -0.25 -0.35 0.03 -0.12 -0.22 0.01 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 -- 1456.3694 1468.4588 1497.2163 Red. masses -- 1.8699 1.3589 1.5612 Frc consts -- 2.3368 1.7265 2.0619 IR Inten -- 5.4724 3.3362 0.3408 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 0.46 -0.06 0.07 0.39 -0.01 0.06 -0.34 0.03 -0.05 8 1 0.21 -0.23 -0.02 -0.12 0.24 0.02 0.19 -0.23 -0.02 9 1 0.19 -0.03 0.01 -0.20 0.04 -0.01 0.39 -0.04 0.01 10 6 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 11 6 0.00 0.02 0.00 0.01 0.02 0.00 0.01 0.00 0.00 12 1 0.19 0.03 -0.01 0.20 0.04 -0.01 0.39 0.04 -0.01 13 1 0.21 0.23 0.02 0.12 0.24 0.02 0.19 0.23 0.02 14 1 0.14 0.29 -0.02 -0.20 -0.42 0.02 -0.14 -0.31 0.02 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 -- 1611.4636 1642.3895 1660.2836 Red. masses -- 7.6122 3.3038 4.1016 Frc consts -- 11.6466 5.2507 6.6614 IR Inten -- 2.4440 10.5736 4.1801 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 0.14 0.00 0.04 0.38 0.11 0.04 0.38 0.10 0.06 8 1 0.01 -0.24 -0.03 0.00 0.00 0.00 0.02 -0.25 -0.02 9 1 -0.27 -0.20 -0.04 0.12 0.00 0.01 -0.04 -0.07 0.00 10 6 -0.05 0.00 -0.01 -0.18 0.13 -0.02 -0.19 0.12 -0.02 11 6 -0.05 0.00 0.01 -0.18 -0.13 0.02 0.19 0.12 -0.02 12 1 -0.27 0.20 0.04 0.12 0.00 -0.01 0.04 -0.07 0.00 13 1 0.01 0.24 0.03 0.00 0.00 0.00 -0.02 -0.25 -0.02 14 1 -0.01 0.07 0.02 0.06 0.47 -0.03 0.00 -0.36 -0.01 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 -- 1715.7276 3172.6218 3176.0182 Red. masses -- 5.4844 1.0615 1.0618 Frc consts -- 9.5121 6.2952 6.3106 IR Inten -- 1.2112 2.3114 3.8797 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 0.18 0.07 0.03 0.03 0.51 0.01 0.03 0.52 0.01 8 1 -0.02 0.35 0.04 0.11 0.06 0.01 0.07 0.04 0.00 9 1 0.31 0.12 0.03 0.00 -0.19 -0.01 0.00 -0.23 -0.02 10 6 -0.11 0.07 -0.01 0.03 -0.03 0.00 0.03 -0.03 0.00 11 6 0.11 0.07 -0.01 -0.03 -0.03 0.00 0.03 0.03 0.00 12 1 -0.31 0.12 0.03 0.00 -0.19 -0.01 0.00 0.23 0.02 13 1 0.02 0.35 0.04 -0.11 0.06 0.01 0.07 -0.04 0.00 14 1 0.02 -0.16 0.00 0.39 -0.18 -0.06 -0.37 0.17 0.06 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 -- 3177.8632 3183.0308 3196.4180 Red. masses -- 1.0823 1.0834 1.0952 Frc consts -- 6.4399 6.4671 6.5928 IR Inten -- 1.4129 3.3301 40.7050 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 0.01 0.17 0.00 0.01 0.19 0.00 0.00 0.02 0.00 8 1 -0.40 -0.22 -0.03 -0.27 -0.15 -0.02 0.46 0.25 0.03 9 1 0.00 0.48 0.04 0.00 0.58 0.04 0.00 0.47 0.04 10 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.48 0.04 0.00 -0.58 -0.04 0.00 0.47 0.04 13 1 0.40 -0.22 -0.03 -0.27 0.15 0.02 -0.46 0.25 0.03 14 1 0.14 -0.07 -0.02 -0.14 0.07 0.02 0.03 -0.01 -0.01 15 1 -0.01 0.17 0.00 0.01 -0.19 0.00 0.00 0.02 0.00 16 1 -0.14 -0.07 -0.02 -0.14 -0.07 -0.02 -0.03 -0.01 -0.01 40 41 42 A A A Frequencies -- 3207.8812 3253.3807 3258.5957 Red. masses -- 1.0976 1.1164 1.1152 Frc consts -- 6.6549 6.9623 6.9772 IR Inten -- 24.2241 12.6375 4.2500 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 0.00 0.02 0.00 -0.02 -0.46 -0.01 -0.02 -0.43 -0.01 8 1 0.55 0.31 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.31 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.04 0.06 0.01 0.04 0.05 0.01 11 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.04 -0.05 -0.01 12 1 0.00 -0.31 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.55 -0.31 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 0.00 0.48 -0.21 -0.08 -0.50 0.22 0.08 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 571.55051 759.426971321.74018 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00033 Z 0.00000 -0.00033 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) 0.15154 0.11405 0.06553 Rotational constants (GHZ): 3.15762 2.37645 1.36543 Zero-point vibrational energy 348052.6 (Joules/Mol) 83.18656 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.42 342.91 521.30 599.99 628.94 (Kelvin) 634.59 724.63 851.41 933.80 988.43 1045.74 1081.42 1159.42 1215.83 1255.84 1289.59 1295.03 1393.43 1397.81 1401.65 1427.46 1480.03 1719.39 1723.03 1834.45 1923.41 1998.19 2095.39 2112.78 2154.16 2318.53 2363.03 2388.77 2468.55 4564.69 4569.58 4572.23 4579.67 4598.93 4615.42 4680.88 4688.39 Zero-point correction= 0.132566 (Hartree/Particle) Thermal correction to Energy= 0.139339 Thermal correction to Enthalpy= 0.140283 Thermal correction to Gibbs Free Energy= 0.101534 Sum of electronic and zero-point Energies= -309.473456 Sum of electronic and thermal Energies= -309.466684 Sum of electronic and thermal Enthalpies= -309.465740 Sum of electronic and thermal Free Energies= -309.504488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.437 27.020 81.554 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.842 Vibrational 85.659 21.058 13.875 Vibration 1 0.596 1.974 4.525 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 0.198401D-46 -46.702455 -107.536378 Total V=0 0.187779D+15 14.273647 32.866286 Vib (Bot) 0.175371D-59 -59.756042 -137.593373 Vib (Bot) 1 0.356228D+01 0.551728 1.270401 Vib (Bot) 2 0.823333D+00 -0.084425 -0.194395 Vib (Bot) 3 0.505099D+00 -0.296623 -0.683001 Vib (Bot) 4 0.422026D+00 -0.374660 -0.862688 Vib (Bot) 5 0.396367D+00 -0.401903 -0.925415 Vib (Bot) 6 0.391614D+00 -0.407142 -0.937479 Vib (Bot) 7 0.325274D+00 -0.487750 -1.123086 Vib (Bot) 8 0.254469D+00 -0.594366 -1.368578 Vib (V=0) 0.165982D+02 1.220060 2.809291 Vib (V=0) 1 0.409720D+01 0.612487 1.410304 Vib (V=0) 2 0.146326D+01 0.165323 0.380669 Vib (V=0) 3 0.121072D+01 0.083044 0.191216 Vib (V=0) 4 0.115430D+01 0.062318 0.143493 Vib (V=0) 5 0.113805D+01 0.056161 0.129315 Vib (V=0) 6 0.113511D+01 0.055037 0.126727 Vib (V=0) 7 0.109649D+01 0.040006 0.092117 Vib (V=0) 8 0.106103D+01 0.025728 0.059240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.271138D+06 5.433190 12.510382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001402 0.000004831 0.000004461 2 6 -0.000004744 -0.000002697 0.000000000 3 6 0.000005415 -0.000003204 -0.000001113 4 6 0.000005509 0.000003252 0.000001133 5 6 -0.000004779 0.000002788 -0.000000267 6 6 -0.000001384 -0.000004823 -0.000004593 7 1 -0.000002806 0.000004370 0.000000212 8 1 -0.000001807 0.000000735 -0.000001996 9 1 0.000000131 0.000000706 -0.000001011 10 6 0.000004774 -0.000006560 0.000001405 11 6 0.000004684 0.000006506 -0.000001401 12 1 0.000000126 -0.000000749 0.000001130 13 1 -0.000001811 -0.000000750 0.000002197 14 1 0.000000466 -0.000000147 0.000001068 15 1 -0.000002811 -0.000004419 -0.000000264 16 1 0.000000441 0.000000161 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000003048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007928 RMS 0.000002489 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 --- 0.00168 0.01315 0.01371 0.01967 0.02104 Eigenvalues --- 0.02302 0.02316 0.02506 0.02581 0.02710 Eigenvalues --- 0.03047 0.03526 0.03584 0.10673 0.11033 Eigenvalues --- 0.11223 0.11637 0.12273 0.12487 0.12500 Eigenvalues --- 0.13244 0.17646 0.18643 0.18682 0.20204 Eigenvalues --- 0.20310 0.31096 0.31849 0.33343 0.35822 Eigenvalues --- 0.35933 0.35934 0.36151 0.36282 0.36370 Eigenvalues --- 0.36726 0.36772 0.39157 0.54160 0.55550 Eigenvalues --- 0.57582 0.58712 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55444 0.00000 0.00000 0.00000 0.00000 2.55443 R2 2.74269 0.00001 0.00000 0.00002 0.00002 2.74270 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.76289 -0.00001 0.00000 -0.00003 -0.00003 2.76286 R5 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R6 2.82892 -0.00001 0.00000 -0.00002 -0.00002 2.82890 R7 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R8 2.76289 -0.00001 0.00000 -0.00003 -0.00003 2.76286 R9 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R10 2.55444 0.00000 0.00000 0.00000 0.00000 2.55443 R11 2.05470 0.00000 0.00000 0.00000 0.00000 2.05471 R12 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R13 2.05255 0.00000 0.00000 0.00001 0.00001 2.05256 R14 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R15 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R16 2.05255 0.00000 0.00000 0.00001 0.00001 2.05256 A1 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A2 2.10077 0.00000 0.00000 -0.00001 -0.00001 2.10076 A3 2.07675 0.00000 0.00000 0.00001 0.00001 2.07676 A4 2.13069 0.00000 0.00000 -0.00002 -0.00002 2.13068 A5 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A6 2.04592 0.00000 0.00000 0.00001 0.00001 2.04593 A7 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 A8 2.08577 0.00000 0.00000 0.00002 0.00002 2.08579 A9 2.15657 0.00000 0.00000 -0.00003 -0.00003 2.15654 A10 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 A11 2.15657 0.00000 0.00000 -0.00003 -0.00003 2.15654 A12 2.08577 0.00000 0.00000 0.00002 0.00002 2.08579 A13 2.13069 0.00000 0.00000 -0.00002 -0.00002 2.13068 A14 2.04592 0.00000 0.00000 0.00001 0.00001 2.04593 A15 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A16 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A17 2.07675 0.00000 0.00000 0.00001 0.00001 2.07676 A18 2.10077 0.00000 0.00000 -0.00001 -0.00001 2.10076 A19 2.10677 0.00000 0.00000 0.00003 0.00003 2.10680 A20 2.14311 0.00000 0.00000 -0.00002 -0.00002 2.14309 A21 2.03320 0.00000 0.00000 -0.00002 -0.00002 2.03318 A22 2.14311 0.00000 0.00000 -0.00002 -0.00002 2.14309 A23 2.10677 0.00000 0.00000 0.00003 0.00003 2.10680 A24 2.03320 0.00000 0.00000 -0.00002 -0.00002 2.03318 D1 -0.01650 0.00000 0.00000 -0.00001 -0.00001 -0.01651 D2 -3.11308 0.00000 0.00000 0.00005 0.00005 -3.11303 D3 3.10995 0.00000 0.00000 -0.00007 -0.00007 3.10987 D4 0.01337 0.00000 0.00000 -0.00001 -0.00001 0.01335 D5 -0.04524 0.00000 0.00000 -0.00003 -0.00003 -0.04526 D6 3.11129 0.00000 0.00000 0.00004 0.00004 3.11134 D7 3.11130 0.00000 0.00000 0.00004 0.00004 3.11134 D8 -0.01536 0.00000 0.00000 0.00011 0.00011 -0.01525 D9 0.13017 0.00000 0.00000 0.00008 0.00008 0.13024 D10 -2.97566 0.00000 0.00000 0.00010 0.00010 -2.97556 D11 -3.05497 0.00000 0.00000 0.00002 0.00002 -3.05495 D12 0.12238 0.00000 0.00000 0.00005 0.00005 0.12243 D13 -0.18077 0.00000 0.00000 -0.00011 -0.00011 -0.18088 D14 2.92347 0.00000 0.00000 -0.00014 -0.00014 2.92333 D15 2.92347 0.00000 0.00000 -0.00014 -0.00014 2.92333 D16 -0.25547 0.00000 0.00000 -0.00017 -0.00017 -0.25564 D17 -0.06357 0.00000 0.00000 -0.00007 -0.00007 -0.06364 D18 3.06133 0.00000 0.00000 -0.00010 -0.00010 3.06123 D19 3.11630 0.00000 0.00000 -0.00004 -0.00004 3.11625 D20 -0.04199 0.00000 0.00000 -0.00007 -0.00007 -0.04206 D21 0.13016 0.00000 0.00000 0.00008 0.00008 0.13024 D22 -3.05497 0.00000 0.00000 0.00001 0.00001 -3.05495 D23 -2.97567 0.00000 0.00000 0.00011 0.00011 -2.97556 D24 0.12238 0.00000 0.00000 0.00004 0.00004 0.12243 D25 -0.04199 0.00000 0.00000 -0.00007 -0.00007 -0.04206 D26 3.11630 0.00000 0.00000 -0.00005 -0.00005 3.11625 D27 3.06133 0.00000 0.00000 -0.00010 -0.00010 3.06123 D28 -0.06357 0.00000 0.00000 -0.00008 -0.00008 -0.06364 D29 -0.01649 0.00000 0.00000 -0.00001 -0.00001 -0.01651 D30 3.10996 0.00000 0.00000 -0.00008 -0.00008 3.10987 D31 -3.11308 0.00000 0.00000 0.00006 0.00006 -3.11303 D32 0.01337 0.00000 0.00000 -0.00001 -0.00001 0.01335 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.312406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3517 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4514 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4621 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.497 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3526 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4621 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3526 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3517 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0873 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0867 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0849 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0849 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6401 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.3654 -DE/DX = 0.0 ! ! A3 A(6,1,8) 118.9889 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0798 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.65 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2226 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.8978 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.5058 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.5622 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.8978 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.5622 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.5058 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0798 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2226 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.65 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6401 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.9889 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3654 -DE/DX = 0.0 ! ! A19 A(3,10,7) 120.7089 -DE/DX = 0.0 ! ! A20 A(3,10,16) 122.7911 -DE/DX = 0.0 ! ! A21 A(7,10,16) 116.4935 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.7911 -DE/DX = 0.0 ! ! A23 A(4,11,15) 120.7089 -DE/DX = 0.0 ! ! A24 A(14,11,15) 116.4935 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.9452 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.3663 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.1868 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.7658 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -2.5919 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.264 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.2643 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.8799 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 7.458 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -170.493 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -175.037 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.012 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -10.3574 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 167.5027 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 167.5026 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -14.6373 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -3.6423 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 175.401 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 178.5507 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -2.406 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 7.4578 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -175.0368 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -170.4934 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 7.012 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -2.4058 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 178.5507 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 175.4013 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -3.6421 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.945 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 178.1873 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -178.3665 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.7658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d)|C8H8|ST3515|24-Jan -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.2948159396,1.3088798774,0.06255 49365|C,-1.4575389812,1.997025811,0.1044644809|C,-2.7561066477,1.33525 19227,-0.0112277235|C,-2.7561132359,-0.1617417983,-0.0068152421|C,-1.4 575601056,-0.8235274163,-0.1226047115|C,-0.2948278335,-0.1353915533,-0 .0807863236|H,-3.8235700778,3.1672565019,-0.1298749307|H,0.6557202798, 1.8322438046,0.1217931984|H,-1.4573093243,3.081321022,0.1852773243|C,- 3.8740310129,2.0826066777,-0.1569702874|C,-3.8740338153,-0.9090863747, 0.1390081873|H,-1.4573463425,-1.9078223296,-0.2034212326|H,0.655699161 ,-0.65876331,-0.140103498|H,-4.8544118036,-0.4741244012,0.3022756457|H 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File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 14:16:08 2018.