Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 820. 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 08-Feb-2018 ****************************************** %chk=H:\Exercise 2 TS comp\Converged\CyclohexadieneB3LYPopt+freq(1).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 -3.67052 -0.52023 0. C -4.81439 0.17635 0. C -4.81439 -2.68393 0.00001 C -3.67052 -1.98735 0.00001 H -2.71413 -0.00397 -0.00001 H -4.79462 1.26416 0. H -4.79462 -3.77175 0.00001 H -2.71413 -2.50362 0.00001 C -6.17775 -0.47386 0.00002 H -6.73697 -0.10123 -0.86902 H -6.73694 -0.10125 0.86908 C -6.17775 -2.03373 0. H -6.73694 -2.40634 -0.86906 H -6.73696 -2.40635 0.86904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3393 estimate D2E/DX2 ! ! R2 R(1,4) 1.4671 estimate D2E/DX2 ! ! R3 R(1,5) 1.0868 estimate D2E/DX2 ! ! R4 R(2,6) 1.088 estimate D2E/DX2 ! ! R5 R(2,9) 1.5105 estimate D2E/DX2 ! ! R6 R(3,4) 1.3393 estimate D2E/DX2 ! ! R7 R(3,7) 1.088 estimate D2E/DX2 ! ! R8 R(3,12) 1.5105 estimate D2E/DX2 ! ! R9 R(4,8) 1.0868 estimate D2E/DX2 ! ! R10 R(9,10) 1.0985 estimate D2E/DX2 ! ! R11 R(9,11) 1.0985 estimate D2E/DX2 ! ! R12 R(9,12) 1.5599 estimate D2E/DX2 ! ! R13 R(12,13) 1.0985 estimate D2E/DX2 ! ! R14 R(12,14) 1.0985 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.3401 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2995 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.3604 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.2986 estimate D2E/DX2 ! ! A5 A(1,2,9) 123.1627 estimate D2E/DX2 ! ! A6 A(6,2,9) 116.5388 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.2986 estimate D2E/DX2 ! ! A8 A(4,3,12) 123.1627 estimate D2E/DX2 ! ! A9 A(7,3,12) 116.5388 estimate D2E/DX2 ! ! A10 A(1,4,3) 121.3401 estimate D2E/DX2 ! ! A11 A(1,4,8) 118.3604 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.2995 estimate D2E/DX2 ! ! A13 A(2,9,10) 108.2672 estimate D2E/DX2 ! ! A14 A(2,9,11) 108.2671 estimate D2E/DX2 ! ! A15 A(2,9,12) 115.4973 estimate D2E/DX2 ! ! A16 A(10,9,11) 104.5754 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8278 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8279 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.4973 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.2671 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.2672 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.8279 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.8278 estimate D2E/DX2 ! ! A24 A(13,12,14) 104.5754 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.0001 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9998 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0005 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.9997 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9997 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -123.585 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 123.5832 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0009 estimate D2E/DX2 ! ! D12 D(6,2,9,10) 56.4151 estimate D2E/DX2 ! ! D13 D(6,2,9,11) -56.4167 estimate D2E/DX2 ! ! D14 D(6,2,9,12) 179.9992 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.9998 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(12,3,4,1) 0.0 estimate D2E/DX2 ! ! D18 D(12,3,4,8) -179.9998 estimate D2E/DX2 ! ! D19 D(4,3,12,9) -0.001 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 123.5832 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -123.585 estimate D2E/DX2 ! ! D22 D(7,3,12,9) 179.9992 estimate D2E/DX2 ! ! D23 D(7,3,12,13) -56.4166 estimate D2E/DX2 ! ! D24 D(7,3,12,14) 56.4152 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0013 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -122.7585 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 122.7611 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 122.7612 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0014 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -114.479 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -122.7584 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 114.4818 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670520 -0.520231 0.000000 2 6 0 -4.814392 0.176350 0.000004 3 6 0 -4.814392 -2.683934 0.000006 4 6 0 -3.670520 -1.987353 0.000006 5 1 0 -2.714130 -0.003966 -0.000005 6 1 0 -4.794616 1.264165 0.000001 7 1 0 -4.794616 -3.771749 0.000008 8 1 0 -2.714130 -2.503618 0.000008 9 6 0 -6.177751 -0.473859 0.000015 10 1 0 -6.736965 -0.101230 -0.869024 11 1 0 -6.736941 -0.101246 0.869077 12 6 0 -6.177751 -2.033725 -0.000001 13 1 0 -6.736944 -2.406338 -0.869061 14 1 0 -6.736962 -2.406354 0.869040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339279 0.000000 3 C 2.447459 2.860284 0.000000 4 C 1.467122 2.447459 1.339279 0.000000 5 H 1.086835 2.107988 3.404898 2.201932 0.000000 6 H 2.108948 1.087995 3.948149 3.440343 2.436509 7 H 3.440343 3.948149 1.087995 2.108948 4.304023 8 H 2.201932 3.404898 2.107988 1.086835 2.499652 9 C 2.507660 1.510470 2.596763 2.928630 3.495350 10 H 3.214631 2.128038 3.334945 3.703479 4.116777 11 H 3.214620 2.128037 3.334930 3.703461 4.116768 12 C 2.928630 2.596763 1.510470 2.507660 4.014548 13 H 3.703461 3.334930 2.128037 3.214620 4.765468 14 H 3.703479 3.334945 2.128038 3.214630 4.765489 6 7 8 9 10 6 H 0.000000 7 H 5.035914 0.000000 8 H 4.304023 2.436509 0.000000 9 C 2.221214 3.576191 4.014548 0.000000 10 H 2.528286 4.242717 4.765489 1.098545 0.000000 11 H 2.528293 4.242700 4.765468 1.098546 1.738101 12 C 3.576191 2.221214 3.495350 1.559866 2.191451 13 H 4.242700 2.528293 4.116768 2.191453 2.305108 14 H 4.242717 2.528286 4.116777 2.191451 2.886947 11 12 13 14 11 H 0.000000 12 C 2.191453 0.000000 13 H 2.886966 1.098546 0.000000 14 H 2.305108 1.098545 1.738101 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282145 0.733561 -0.000005 2 6 0 0.138273 1.430142 -0.000001 3 6 0 0.138273 -1.430142 0.000001 4 6 0 1.282145 -0.733561 0.000001 5 1 0 2.238535 1.249826 -0.000010 6 1 0 0.158049 2.517957 -0.000004 7 1 0 0.158049 -2.517957 0.000003 8 1 0 2.238535 -1.249826 0.000003 9 6 0 -1.225086 0.779933 0.000010 10 1 0 -1.784300 1.152562 -0.869029 11 1 0 -1.784276 1.152546 0.869072 12 6 0 -1.225086 -0.779933 -0.000006 13 1 0 -1.784279 -1.152546 -0.869066 14 1 0 -1.784297 -1.152562 0.869035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072789 4.9598146 2.5688398 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1522390871 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17066918. 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) = -233.415874889 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18716 -10.18699 -10.18027 -10.18026 -10.17643 Alpha occ. eigenvalues -- -10.17612 -0.82556 -0.73632 -0.73525 -0.61687 Alpha occ. eigenvalues -- -0.58314 -0.49778 -0.46831 -0.44974 -0.41837 Alpha occ. eigenvalues -- -0.40752 -0.38138 -0.36226 -0.32706 -0.31695 Alpha occ. eigenvalues -- -0.30189 -0.20101 Alpha virt. eigenvalues -- -0.01498 0.09163 0.10806 0.12740 0.13253 Alpha virt. eigenvalues -- 0.14676 0.16641 0.16958 0.19699 0.23063 Alpha virt. eigenvalues -- 0.23515 0.25197 0.27254 0.34413 0.45241 Alpha virt. eigenvalues -- 0.48764 0.51843 0.53593 0.54096 0.58519 Alpha virt. eigenvalues -- 0.59466 0.61461 0.63020 0.63683 0.64470 Alpha virt. eigenvalues -- 0.66693 0.68726 0.70985 0.71267 0.76932 Alpha virt. eigenvalues -- 0.84931 0.85132 0.86210 0.87815 0.88244 Alpha virt. eigenvalues -- 0.91228 0.92583 0.93490 0.93901 0.95174 Alpha virt. eigenvalues -- 0.97246 1.07092 1.12615 1.18354 1.21353 Alpha virt. eigenvalues -- 1.27392 1.34168 1.46810 1.47674 1.50815 Alpha virt. eigenvalues -- 1.51664 1.69090 1.70365 1.81996 1.84388 Alpha virt. eigenvalues -- 1.87823 1.89372 1.90735 2.00539 2.00727 Alpha virt. eigenvalues -- 2.01380 2.11831 2.14870 2.20364 2.21701 Alpha virt. eigenvalues -- 2.23207 2.33594 2.35197 2.44452 2.49206 Alpha virt. eigenvalues -- 2.54645 2.59280 2.63837 2.66399 2.69116 Alpha virt. eigenvalues -- 2.72104 2.98150 3.22163 4.07916 4.16317 Alpha virt. eigenvalues -- 4.17560 4.34706 4.40369 4.66809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826770 0.677341 -0.030122 0.418829 0.362162 -0.036287 2 C 0.677341 4.898820 -0.029734 -0.030122 -0.051200 0.360056 3 C -0.030122 -0.029734 4.898820 0.677341 0.006280 0.000067 4 C 0.418829 -0.030122 0.677341 4.826770 -0.049146 0.005744 5 H 0.362162 -0.051200 0.006280 -0.049146 0.620131 -0.008866 6 H -0.036287 0.360056 0.000067 0.005744 -0.008866 0.608669 7 H 0.005744 0.000067 0.360056 -0.036287 -0.000156 0.000008 8 H -0.049146 0.006280 -0.051200 0.362162 -0.005903 -0.000156 9 C -0.023980 0.371806 -0.026091 -0.032169 0.006743 -0.054564 10 H -0.001540 -0.033772 0.001554 0.001416 -0.000180 -0.000516 11 H -0.001540 -0.033772 0.001554 0.001416 -0.000180 -0.000515 12 C -0.032169 -0.026091 0.371806 -0.023980 -0.000129 0.004247 13 H 0.001416 0.001554 -0.033772 -0.001540 0.000012 -0.000127 14 H 0.001416 0.001554 -0.033772 -0.001540 0.000012 -0.000127 7 8 9 10 11 12 1 C 0.005744 -0.049146 -0.023980 -0.001540 -0.001540 -0.032169 2 C 0.000067 0.006280 0.371806 -0.033772 -0.033772 -0.026091 3 C 0.360056 -0.051200 -0.026091 0.001554 0.001554 0.371806 4 C -0.036287 0.362162 -0.032169 0.001416 0.001416 -0.023980 5 H -0.000156 -0.005903 0.006743 -0.000180 -0.000180 -0.000129 6 H 0.000008 -0.000156 -0.054564 -0.000516 -0.000515 0.004247 7 H 0.608669 -0.008866 0.004247 -0.000127 -0.000127 -0.054564 8 H -0.008866 0.620131 -0.000129 0.000012 0.000012 0.006743 9 C 0.004247 -0.000129 5.051079 0.366715 0.366714 0.340717 10 H -0.000127 0.000012 0.366715 0.597536 -0.042367 -0.030768 11 H -0.000127 0.000012 0.366714 -0.042367 0.597536 -0.030768 12 C -0.054564 0.006743 0.340717 -0.030768 -0.030768 5.051079 13 H -0.000515 -0.000180 -0.030768 -0.011788 0.004600 0.366714 14 H -0.000516 -0.000180 -0.030768 0.004600 -0.011788 0.366715 13 14 1 C 0.001416 0.001416 2 C 0.001554 0.001554 3 C -0.033772 -0.033772 4 C -0.001540 -0.001540 5 H 0.000012 0.000012 6 H -0.000127 -0.000127 7 H -0.000515 -0.000516 8 H -0.000180 -0.000180 9 C -0.030768 -0.030768 10 H -0.011788 0.004600 11 H 0.004600 -0.011788 12 C 0.366714 0.366715 13 H 0.597536 -0.042367 14 H -0.042367 0.597536 Mulliken charges: 1 1 C -0.118895 2 C -0.112788 3 C -0.112788 4 C -0.118895 5 H 0.120422 6 H 0.122365 7 H 0.122365 8 H 0.120422 9 C -0.309553 10 H 0.149224 11 H 0.149224 12 C -0.309553 13 H 0.149224 14 H 0.149224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001526 2 C 0.009578 3 C 0.009578 4 C 0.001526 9 C -0.011104 12 C -0.011104 Electronic spatial extent (au): = 519.6656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5495 Y= 0.0000 Z= 0.0000 Tot= 0.5495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1329 YY= -34.4826 ZZ= -38.5381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5850 YY= 1.2353 ZZ= -2.8203 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0537 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1035 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7705 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.3505 YYYY= -307.3989 ZZZZ= -53.0587 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -106.4907 XXZZ= -64.1619 YYZZ= -67.0013 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.171522390871D+02 E-N=-9.741088255930D+02 KE= 2.310760251014D+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 -0.000008219 -0.000395853 0.000000220 2 6 -0.000080380 -0.000294251 -0.000000247 3 6 -0.000080380 0.000294251 0.000000089 4 6 -0.000008219 0.000395853 -0.000000169 5 1 0.000468093 0.000171974 -0.000000062 6 1 -0.000068643 0.000479307 0.000000016 7 1 -0.000068643 -0.000479307 0.000000032 8 1 0.000468093 -0.000171974 0.000000050 9 6 0.000350719 0.000133578 0.000000175 10 1 -0.000330849 0.000111709 -0.000459147 11 1 -0.000330720 0.000111524 0.000459095 12 6 0.000350719 -0.000133578 -0.000000044 13 1 -0.000330708 -0.000111548 -0.000459125 14 1 -0.000330861 -0.000111685 0.000459117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479307 RMS 0.000270725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569533 RMS 0.000210360 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326278 trying DSYEV. Eigenvalues --- 0.00395 0.01178 0.01366 0.01572 0.01978 Eigenvalues --- 0.02008 0.02350 0.03404 0.03471 0.05289 Eigenvalues --- 0.05583 0.09916 0.09923 0.10058 0.12532 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21934 Eigenvalues --- 0.21989 0.22000 0.26508 0.30378 0.31081 Eigenvalues --- 0.33843 0.33843 0.33844 0.33844 0.35045 Eigenvalues --- 0.35045 0.35181 0.35181 0.35328 0.54650 Eigenvalues --- 0.56364 RFO step: Lambda=-9.31985579D-06 EMin= 3.95137801D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088593 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53087 0.00049 0.00000 0.00087 0.00087 2.53174 R2 2.77246 -0.00003 0.00000 -0.00006 -0.00006 2.77240 R3 2.05382 0.00049 0.00000 0.00140 0.00140 2.05522 R4 2.05601 0.00048 0.00000 0.00136 0.00136 2.05738 R5 2.85437 0.00028 0.00000 0.00087 0.00087 2.85525 R6 2.53087 0.00049 0.00000 0.00087 0.00087 2.53174 R7 2.05601 0.00048 0.00000 0.00136 0.00136 2.05738 R8 2.85437 0.00028 0.00000 0.00087 0.00087 2.85525 R9 2.05382 0.00049 0.00000 0.00140 0.00140 2.05522 R10 2.07595 0.00057 0.00000 0.00168 0.00168 2.07763 R11 2.07595 0.00057 0.00000 0.00168 0.00168 2.07763 R12 2.94772 0.00035 0.00000 0.00127 0.00127 2.94899 R13 2.07595 0.00057 0.00000 0.00168 0.00168 2.07763 R14 2.07595 0.00057 0.00000 0.00168 0.00168 2.07763 A1 2.11778 -0.00004 0.00000 -0.00011 -0.00011 2.11768 A2 2.09962 0.00009 0.00000 0.00051 0.00051 2.10013 A3 2.06578 -0.00005 0.00000 -0.00040 -0.00040 2.06538 A4 2.09961 0.00003 0.00000 0.00028 0.00028 2.09989 A5 2.14959 0.00009 0.00000 0.00042 0.00042 2.15002 A6 2.03399 -0.00013 0.00000 -0.00071 -0.00071 2.03328 A7 2.09961 0.00003 0.00000 0.00028 0.00028 2.09989 A8 2.14959 0.00009 0.00000 0.00042 0.00042 2.15002 A9 2.03399 -0.00013 0.00000 -0.00071 -0.00071 2.03328 A10 2.11778 -0.00004 0.00000 -0.00011 -0.00011 2.11768 A11 2.06578 -0.00005 0.00000 -0.00040 -0.00040 2.06538 A12 2.09962 0.00009 0.00000 0.00051 0.00051 2.10013 A13 1.88962 0.00008 0.00000 0.00070 0.00070 1.89032 A14 1.88962 0.00008 0.00000 0.00070 0.00070 1.89032 A15 2.01581 -0.00005 0.00000 -0.00032 -0.00032 2.01549 A16 1.82518 0.00001 0.00000 0.00018 0.00018 1.82536 A17 1.91686 -0.00005 0.00000 -0.00059 -0.00059 1.91627 A18 1.91686 -0.00005 0.00000 -0.00059 -0.00059 1.91627 A19 2.01581 -0.00005 0.00000 -0.00032 -0.00032 2.01549 A20 1.88962 0.00008 0.00000 0.00070 0.00070 1.89032 A21 1.88962 0.00008 0.00000 0.00070 0.00070 1.89032 A22 1.91686 -0.00005 0.00000 -0.00059 -0.00059 1.91627 A23 1.91686 -0.00005 0.00000 -0.00059 -0.00059 1.91627 A24 1.82518 0.00001 0.00000 0.00018 0.00018 1.82536 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.15697 0.00005 0.00000 0.00045 0.00045 -2.15652 D10 2.15693 -0.00005 0.00000 -0.00046 -0.00046 2.15647 D11 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 0.98463 0.00005 0.00000 0.00045 0.00045 0.98508 D13 -0.98466 -0.00005 0.00000 -0.00046 -0.00046 -0.98511 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D20 2.15693 -0.00005 0.00000 -0.00046 -0.00046 2.15647 D21 -2.15697 0.00005 0.00000 0.00045 0.00045 -2.15652 D22 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D23 -0.98466 -0.00005 0.00000 -0.00046 -0.00046 -0.98511 D24 0.98463 0.00005 0.00000 0.00045 0.00045 0.98508 D25 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D26 -2.14254 -0.00002 0.00000 -0.00021 -0.00021 -2.14275 D27 2.14259 0.00002 0.00000 0.00023 0.00023 2.14282 D28 2.14259 0.00002 0.00000 0.00023 0.00023 2.14282 D29 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D30 -1.99804 0.00004 0.00000 0.00045 0.00045 -1.99758 D31 -2.14254 -0.00002 0.00000 -0.00021 -0.00021 -2.14275 D32 1.99808 -0.00004 0.00000 -0.00044 -0.00044 1.99765 D33 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.003055 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-4.660043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669765 -0.520247 -0.000001 2 6 0 -4.814104 0.176451 0.000002 3 6 0 -4.814104 -2.684035 0.000008 4 6 0 -3.669765 -1.987337 0.000007 5 1 0 -2.712514 -0.004015 -0.000009 6 1 0 -4.794740 1.264995 -0.000002 7 1 0 -4.794740 -3.772579 0.000012 8 1 0 -2.712514 -2.503570 0.000012 9 6 0 -6.178086 -0.473524 0.000017 10 1 0 -6.738070 -0.101202 -0.869784 11 1 0 -6.738038 -0.101223 0.869847 12 6 0 -6.178086 -2.034060 -0.000003 13 1 0 -6.738041 -2.406362 -0.869831 14 1 0 -6.738067 -2.406383 0.869800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339738 0.000000 3 C 2.447752 2.860486 0.000000 4 C 1.467090 2.447752 1.339738 0.000000 5 H 1.087578 2.109324 3.405758 2.202248 0.000000 6 H 2.110132 1.088716 3.949077 3.441400 2.438453 7 H 3.441400 3.949077 1.088716 2.110132 4.305548 8 H 2.202248 3.405758 2.109324 1.087578 2.499555 9 C 2.508756 1.510932 2.597462 2.929728 3.497232 10 H 3.216615 2.129616 3.336047 3.705204 4.119594 11 H 3.216600 2.129615 3.336025 3.705179 4.119581 12 C 2.929728 2.597462 1.510932 2.508756 4.016376 13 H 3.705179 3.336025 2.129615 3.216601 4.767885 14 H 3.705204 3.336047 2.129616 3.216615 4.767915 6 7 8 9 10 6 H 0.000000 7 H 5.037574 0.000000 8 H 4.305548 2.438453 0.000000 9 C 2.221732 3.577347 4.016376 0.000000 10 H 2.529731 4.244065 4.767915 1.099436 0.000000 11 H 2.529742 4.244040 4.767885 1.099436 1.739631 12 C 3.577347 2.221732 3.497232 1.560536 2.192269 13 H 4.244040 2.529742 4.119581 2.192270 2.305160 14 H 4.244065 2.529731 4.119594 2.192269 2.887908 11 12 13 14 11 H 0.000000 12 C 2.192270 0.000000 13 H 2.887931 1.099436 0.000000 14 H 2.305160 1.099436 1.739631 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282739 0.733545 -0.000006 2 6 0 0.138401 1.430243 -0.000003 3 6 0 0.138401 -1.430243 0.000003 4 6 0 1.282739 -0.733545 0.000002 5 1 0 2.239990 1.249777 -0.000014 6 1 0 0.157764 2.518787 -0.000008 7 1 0 0.157764 -2.518787 0.000007 8 1 0 2.239990 -1.249777 0.000007 9 6 0 -1.225582 0.780268 0.000012 10 1 0 -1.785566 1.152591 -0.869789 11 1 0 -1.785534 1.152570 0.869842 12 6 0 -1.225582 -0.780268 -0.000008 13 1 0 -1.785537 -1.152569 -0.869836 14 1 0 -1.785563 -1.152591 0.869795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0056577 4.9548106 2.5672104 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0722278175 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\CyclohexadieneB3LYPopt+freq(1).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=17066918. 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) = -233.415879374 A.U. after 8 cycles NFock= 8 Conv=0.93D-09 -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 -0.000067651 0.000002906 0.000000043 2 6 0.000023219 -0.000039672 -0.000000042 3 6 0.000023219 0.000039672 0.000000073 4 6 -0.000067651 -0.000002906 -0.000000038 5 1 -0.000020404 -0.000007131 -0.000000029 6 1 -0.000013333 -0.000007220 -0.000000038 7 1 -0.000013333 0.000007220 0.000000037 8 1 -0.000020404 0.000007131 0.000000016 9 6 0.000060222 0.000131223 0.000000032 10 1 0.000008912 -0.000002506 0.000005912 11 1 0.000009035 -0.000002497 -0.000005783 12 6 0.000060222 -0.000131223 -0.000000042 13 1 0.000009025 0.000002495 0.000005776 14 1 0.000008922 0.000002507 -0.000005918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131223 RMS 0.000036829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094111 RMS 0.000024480 Search for a local minimum. Step number 2 out of a maximum of 81 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 DE= -4.49D-06 DEPred=-4.66D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-03 DXNew= 5.0454D-01 1.6932D-02 Trust test= 9.63D-01 RLast= 5.64D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00395 0.01178 0.01366 0.01573 0.01979 Eigenvalues --- 0.02008 0.02351 0.03407 0.03473 0.05293 Eigenvalues --- 0.05587 0.09910 0.09914 0.10054 0.12530 Eigenvalues --- 0.15875 0.16000 0.16000 0.16022 0.21934 Eigenvalues --- 0.22000 0.22121 0.25576 0.30378 0.31169 Eigenvalues --- 0.33843 0.33843 0.33844 0.34189 0.35013 Eigenvalues --- 0.35045 0.35181 0.35218 0.36243 0.54650 Eigenvalues --- 0.58315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.96473677D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96463 0.03537 Iteration 1 RMS(Cart)= 0.00010987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53174 -0.00008 -0.00003 -0.00010 -0.00013 2.53161 R2 2.77240 -0.00002 0.00000 -0.00006 -0.00006 2.77234 R3 2.05522 -0.00002 -0.00005 0.00001 -0.00004 2.05518 R4 2.05738 -0.00001 -0.00005 0.00004 0.00000 2.05737 R5 2.85525 -0.00008 -0.00003 -0.00021 -0.00025 2.85500 R6 2.53174 -0.00008 -0.00003 -0.00010 -0.00013 2.53161 R7 2.05738 -0.00001 -0.00005 0.00004 0.00000 2.05737 R8 2.85525 -0.00008 -0.00003 -0.00021 -0.00025 2.85500 R9 2.05522 -0.00002 -0.00005 0.00001 -0.00004 2.05518 R10 2.07763 -0.00001 -0.00006 0.00005 -0.00001 2.07762 R11 2.07763 -0.00001 -0.00006 0.00005 -0.00001 2.07762 R12 2.94899 0.00009 -0.00004 0.00041 0.00037 2.94935 R13 2.07763 -0.00001 -0.00006 0.00005 -0.00001 2.07762 R14 2.07763 -0.00001 -0.00006 0.00005 -0.00001 2.07762 A1 2.11768 0.00002 0.00000 0.00008 0.00008 2.11776 A2 2.10013 -0.00002 -0.00002 -0.00004 -0.00006 2.10007 A3 2.06538 -0.00001 0.00001 -0.00004 -0.00003 2.06535 A4 2.09989 0.00002 -0.00001 0.00014 0.00013 2.10002 A5 2.15002 -0.00002 -0.00002 -0.00007 -0.00008 2.14994 A6 2.03328 0.00000 0.00003 -0.00007 -0.00005 2.03323 A7 2.09989 0.00002 -0.00001 0.00014 0.00013 2.10002 A8 2.15002 -0.00002 -0.00002 -0.00007 -0.00008 2.14994 A9 2.03328 0.00000 0.00003 -0.00007 -0.00005 2.03323 A10 2.11768 0.00002 0.00000 0.00008 0.00008 2.11776 A11 2.06538 -0.00001 0.00001 -0.00004 -0.00003 2.06535 A12 2.10013 -0.00002 -0.00002 -0.00004 -0.00006 2.10007 A13 1.89032 0.00000 -0.00002 0.00000 -0.00002 1.89030 A14 1.89032 0.00000 -0.00002 0.00000 -0.00002 1.89029 A15 2.01549 0.00000 0.00001 -0.00001 0.00000 2.01549 A16 1.82536 0.00000 -0.00001 0.00004 0.00004 1.82540 A17 1.91627 0.00000 0.00002 -0.00002 0.00000 1.91627 A18 1.91627 0.00000 0.00002 -0.00002 0.00000 1.91627 A19 2.01549 0.00000 0.00001 -0.00001 0.00000 2.01549 A20 1.89032 0.00000 -0.00002 0.00000 -0.00002 1.89029 A21 1.89032 0.00000 -0.00002 0.00000 -0.00002 1.89030 A22 1.91627 0.00000 0.00002 -0.00002 0.00000 1.91627 A23 1.91627 0.00000 0.00002 -0.00002 0.00000 1.91627 A24 1.82536 0.00000 -0.00001 0.00004 0.00004 1.82540 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -2.15652 0.00000 -0.00002 0.00002 0.00000 -2.15652 D10 2.15647 0.00000 0.00002 -0.00003 -0.00002 2.15646 D11 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D12 0.98508 0.00000 -0.00002 0.00002 0.00000 0.98508 D13 -0.98511 0.00000 0.00002 -0.00003 -0.00002 -0.98513 D14 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D20 2.15647 0.00000 0.00002 -0.00003 -0.00002 2.15646 D21 -2.15652 0.00000 -0.00002 0.00002 0.00000 -2.15652 D22 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D23 -0.98511 0.00000 0.00002 -0.00003 -0.00002 -0.98513 D24 0.98508 0.00000 -0.00002 0.00002 0.00000 0.98508 D25 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D26 -2.14275 0.00000 0.00001 0.00003 0.00004 -2.14272 D27 2.14282 0.00000 -0.00001 0.00000 -0.00001 2.14280 D28 2.14282 0.00000 -0.00001 0.00000 -0.00001 2.14280 D29 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D30 -1.99758 0.00000 -0.00002 -0.00002 -0.00004 -1.99762 D31 -2.14275 0.00000 0.00001 0.00003 0.00004 -2.14272 D32 1.99765 0.00000 0.00002 0.00004 0.00006 1.99771 D33 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-5.910987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4671 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5109 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3397 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5109 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3339 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3287 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3374 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.3149 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.187 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.4981 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.3149 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.187 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4981 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.3339 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3374 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3287 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.3072 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.3071 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.4791 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.5857 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7939 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.794 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4791 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.3071 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.3072 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.794 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7939 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.5857 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9998 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9996 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -123.5595 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 123.5569 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0013 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 56.4408 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -56.4428 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.999 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9998 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -179.9998 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.0013 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 123.5569 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -123.5595 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.999 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -56.4428 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 56.4408 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0018 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.7707 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.7744 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7744 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0019 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4531 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7707 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4568 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669765 -0.520247 -0.000001 2 6 0 -4.814104 0.176451 0.000002 3 6 0 -4.814104 -2.684035 0.000008 4 6 0 -3.669765 -1.987337 0.000007 5 1 0 -2.712514 -0.004015 -0.000009 6 1 0 -4.794740 1.264995 -0.000002 7 1 0 -4.794740 -3.772579 0.000012 8 1 0 -2.712514 -2.503570 0.000012 9 6 0 -6.178086 -0.473524 0.000017 10 1 0 -6.738070 -0.101202 -0.869784 11 1 0 -6.738038 -0.101223 0.869847 12 6 0 -6.178086 -2.034060 -0.000003 13 1 0 -6.738041 -2.406362 -0.869831 14 1 0 -6.738067 -2.406383 0.869800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339738 0.000000 3 C 2.447752 2.860486 0.000000 4 C 1.467090 2.447752 1.339738 0.000000 5 H 1.087578 2.109324 3.405758 2.202248 0.000000 6 H 2.110132 1.088716 3.949077 3.441400 2.438453 7 H 3.441400 3.949077 1.088716 2.110132 4.305548 8 H 2.202248 3.405758 2.109324 1.087578 2.499555 9 C 2.508756 1.510932 2.597462 2.929728 3.497232 10 H 3.216615 2.129616 3.336047 3.705204 4.119594 11 H 3.216600 2.129615 3.336025 3.705179 4.119581 12 C 2.929728 2.597462 1.510932 2.508756 4.016376 13 H 3.705179 3.336025 2.129615 3.216601 4.767885 14 H 3.705204 3.336047 2.129616 3.216615 4.767915 6 7 8 9 10 6 H 0.000000 7 H 5.037574 0.000000 8 H 4.305548 2.438453 0.000000 9 C 2.221732 3.577347 4.016376 0.000000 10 H 2.529731 4.244065 4.767915 1.099436 0.000000 11 H 2.529742 4.244040 4.767885 1.099436 1.739631 12 C 3.577347 2.221732 3.497232 1.560536 2.192269 13 H 4.244040 2.529742 4.119581 2.192270 2.305160 14 H 4.244065 2.529731 4.119594 2.192269 2.887908 11 12 13 14 11 H 0.000000 12 C 2.192270 0.000000 13 H 2.887931 1.099436 0.000000 14 H 2.305160 1.099436 1.739631 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282739 0.733545 -0.000006 2 6 0 0.138401 1.430243 -0.000003 3 6 0 0.138401 -1.430243 0.000003 4 6 0 1.282739 -0.733545 0.000002 5 1 0 2.239990 1.249777 -0.000014 6 1 0 0.157764 2.518787 -0.000008 7 1 0 0.157764 -2.518787 0.000007 8 1 0 2.239990 -1.249777 0.000007 9 6 0 -1.225582 0.780268 0.000012 10 1 0 -1.785566 1.152591 -0.869789 11 1 0 -1.785534 1.152570 0.869842 12 6 0 -1.225582 -0.780268 -0.000008 13 1 0 -1.785537 -1.152569 -0.869836 14 1 0 -1.785563 -1.152591 0.869795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0056577 4.9548106 2.5672104 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18745 -10.18727 -10.18049 -10.18049 -10.17666 Alpha occ. eigenvalues -- -10.17634 -0.82538 -0.73612 -0.73512 -0.61665 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46821 -0.44954 -0.41835 Alpha occ. eigenvalues -- -0.40737 -0.38132 -0.36211 -0.32711 -0.31684 Alpha occ. eigenvalues -- -0.30189 -0.20101 Alpha virt. eigenvalues -- -0.01516 0.09141 0.10786 0.12716 0.13233 Alpha virt. eigenvalues -- 0.14660 0.16626 0.16931 0.19669 0.23045 Alpha virt. eigenvalues -- 0.23482 0.25181 0.27231 0.34398 0.45215 Alpha virt. eigenvalues -- 0.48776 0.51850 0.53569 0.54081 0.58505 Alpha virt. eigenvalues -- 0.59453 0.61457 0.63035 0.63662 0.64458 Alpha virt. eigenvalues -- 0.66692 0.68675 0.70963 0.71273 0.76880 Alpha virt. eigenvalues -- 0.84880 0.85090 0.86171 0.87784 0.88191 Alpha virt. eigenvalues -- 0.91191 0.92532 0.93479 0.93828 0.95106 Alpha virt. eigenvalues -- 0.97217 1.07067 1.12599 1.18337 1.21300 Alpha virt. eigenvalues -- 1.27397 1.34121 1.46806 1.47620 1.50812 Alpha virt. eigenvalues -- 1.51656 1.69099 1.70335 1.81999 1.84318 Alpha virt. eigenvalues -- 1.87764 1.89319 1.90644 2.00458 2.00651 Alpha virt. eigenvalues -- 2.01301 2.11763 2.14835 2.20301 2.21600 Alpha virt. eigenvalues -- 2.23159 2.33545 2.35165 2.44271 2.49108 Alpha virt. eigenvalues -- 2.54535 2.59213 2.63792 2.66343 2.69051 Alpha virt. eigenvalues -- 2.72051 2.98100 3.22029 4.07846 4.16275 Alpha virt. eigenvalues -- 4.17515 4.34684 4.40338 4.66770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827042 0.677051 -0.030233 0.418880 0.362067 -0.036248 2 C 0.677051 4.899068 -0.029677 -0.030233 -0.051061 0.359976 3 C -0.030233 -0.029677 4.899068 0.677051 0.006261 0.000067 4 C 0.418880 -0.030233 0.677051 4.827042 -0.049071 0.005727 5 H 0.362067 -0.051061 0.006261 -0.049071 0.619904 -0.008822 6 H -0.036248 0.359976 0.000067 0.005727 -0.008822 0.608621 7 H 0.005727 0.000067 0.359976 -0.036248 -0.000156 0.000008 8 H -0.049071 0.006261 -0.051061 0.362067 -0.005888 -0.000156 9 C -0.023997 0.371714 -0.026130 -0.032046 0.006706 -0.054505 10 H -0.001529 -0.033725 0.001560 0.001408 -0.000178 -0.000517 11 H -0.001530 -0.033726 0.001560 0.001408 -0.000178 -0.000516 12 C -0.032046 -0.026130 0.371714 -0.023997 -0.000128 0.004236 13 H 0.001408 0.001560 -0.033726 -0.001530 0.000012 -0.000126 14 H 0.001408 0.001560 -0.033725 -0.001529 0.000012 -0.000126 7 8 9 10 11 12 1 C 0.005727 -0.049071 -0.023997 -0.001529 -0.001530 -0.032046 2 C 0.000067 0.006261 0.371714 -0.033725 -0.033726 -0.026130 3 C 0.359976 -0.051061 -0.026130 0.001560 0.001560 0.371714 4 C -0.036248 0.362067 -0.032046 0.001408 0.001408 -0.023997 5 H -0.000156 -0.005888 0.006706 -0.000178 -0.000178 -0.000128 6 H 0.000008 -0.000156 -0.054505 -0.000517 -0.000516 0.004236 7 H 0.608621 -0.008822 0.004236 -0.000126 -0.000126 -0.054505 8 H -0.008822 0.619904 -0.000128 0.000012 0.000012 0.006706 9 C 0.004236 -0.000128 5.051503 0.366615 0.366615 0.340455 10 H -0.000126 0.000012 0.366615 0.597666 -0.042299 -0.030792 11 H -0.000126 0.000012 0.366615 -0.042299 0.597666 -0.030792 12 C -0.054505 0.006706 0.340455 -0.030792 -0.030792 5.051503 13 H -0.000516 -0.000178 -0.030792 -0.011782 0.004594 0.366615 14 H -0.000517 -0.000178 -0.030792 0.004594 -0.011782 0.366615 13 14 1 C 0.001408 0.001408 2 C 0.001560 0.001560 3 C -0.033726 -0.033725 4 C -0.001530 -0.001529 5 H 0.000012 0.000012 6 H -0.000126 -0.000126 7 H -0.000516 -0.000517 8 H -0.000178 -0.000178 9 C -0.030792 -0.030792 10 H -0.011782 0.004594 11 H 0.004594 -0.011782 12 C 0.366615 0.366615 13 H 0.597666 -0.042299 14 H -0.042299 0.597666 Mulliken charges: 1 1 C -0.118930 2 C -0.112706 3 C -0.112706 4 C -0.118930 5 H 0.120520 6 H 0.122380 7 H 0.122380 8 H 0.120520 9 C -0.309455 10 H 0.149095 11 H 0.149096 12 C -0.309455 13 H 0.149096 14 H 0.149095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001590 2 C 0.009674 3 C 0.009674 4 C 0.001590 9 C -0.011264 12 C -0.011264 Electronic spatial extent (au): = 519.9903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5483 Y= 0.0000 Z= 0.0000 Tot= 0.5483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1299 YY= -34.4946 ZZ= -38.5466 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5938 YY= 1.2291 ZZ= -2.8229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0733 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0989 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7753 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6493 YYYY= -307.5700 ZZZZ= -53.1047 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -106.5913 XXZZ= -64.2262 YYZZ= -67.0452 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.170722278175D+02 E-N=-9.739375142619D+02 KE= 2.310622448800D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C6H8|SJ1815|08-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-3.6697649678,-0.5202472333,-0.0000 013578|C,-4.8141035219,0.1764505548,0.0000015686|C,-4.8141035219,-2.68 40349748,0.0000078685|C,-3.6697649677,-1.9873371867,0.0000073095|H,-2. 7125138067,-0.0040147673,-0.0000087996|H,-4.7947404863,1.2649948171,-0 .0000024741|H,-4.7947404863,-3.7725792371,0.0000118069|H,-2.7125138067 ,-2.5035696527,0.0000118953|C,-6.1780860056,-0.4735240705,0.000017009| H,-6.7380695439,-0.1012017042,-0.869783681|H,-6.7380381377,-0.10122270 31,0.8698472712|C,-6.1780860057,-2.0340603495,-0.0000028884|H,-6.73804 10813,-2.4063617083,-0.8698312401|H,-6.7380666004,-2.4063827243,0.8697 997121||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158794|RMSD=9.331e -010|RMSF=3.683e-005|Dipole=-0.2157026,0.,0.0000004|Quadrupole=1.18493 57,0.9138036,-2.0987394,0.,-0.0000051,-0.0000078|PG=C01 [X(C6H8)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:51:03 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:\Exercise 2 TS comp\Converged\CyclohexadieneB3LYPopt+freq(1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6697649678,-0.5202472333,-0.0000013578 C,0,-4.8141035219,0.1764505548,0.0000015686 C,0,-4.8141035219,-2.6840349748,0.0000078685 C,0,-3.6697649677,-1.9873371867,0.0000073095 H,0,-2.7125138067,-0.0040147673,-0.0000087996 H,0,-4.7947404863,1.2649948171,-0.0000024741 H,0,-4.7947404863,-3.7725792371,0.0000118069 H,0,-2.7125138067,-2.5035696527,0.0000118953 C,0,-6.1780860056,-0.4735240705,0.000017009 H,0,-6.7380695439,-0.1012017042,-0.869783681 H,0,-6.7380381377,-0.1012227031,0.8698472712 C,0,-6.1780860057,-2.0340603495,-0.0000028884 H,0,-6.7380410813,-2.4063617083,-0.8698312401 H,0,-6.7380666004,-2.4063827243,0.8697997121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4671 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0887 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5109 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3397 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.5109 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0876 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5605 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.3339 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3287 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3374 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.3149 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 123.187 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 116.4981 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.3149 calculate D2E/DX2 analytically ! ! A8 A(4,3,12) 123.187 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 116.4981 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.3339 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.3374 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.3287 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 108.3072 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 108.3071 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 115.4791 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 104.5857 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7939 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.794 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.4791 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.3071 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.3072 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.794 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.7939 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 104.5857 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9998 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -179.9998 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9996 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -123.5595 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 123.5569 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,12) -0.0013 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,10) 56.4408 calculate D2E/DX2 analytically ! ! D13 D(6,2,9,11) -56.4428 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,12) 179.999 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 179.9998 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,8) -179.9998 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,9) -0.0013 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,13) 123.5569 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,14) -123.5595 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,9) 179.999 calculate D2E/DX2 analytically ! ! D23 D(7,3,12,13) -56.4428 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,14) 56.4408 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,3) 0.0018 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,13) -122.7707 calculate D2E/DX2 analytically ! ! D27 D(2,9,12,14) 122.7744 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) 122.7744 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.0019 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -114.4531 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) -122.7707 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 114.4568 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0019 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 -3.669765 -0.520247 -0.000001 2 6 0 -4.814104 0.176451 0.000002 3 6 0 -4.814104 -2.684035 0.000008 4 6 0 -3.669765 -1.987337 0.000007 5 1 0 -2.712514 -0.004015 -0.000009 6 1 0 -4.794740 1.264995 -0.000002 7 1 0 -4.794740 -3.772579 0.000012 8 1 0 -2.712514 -2.503570 0.000012 9 6 0 -6.178086 -0.473524 0.000017 10 1 0 -6.738070 -0.101202 -0.869784 11 1 0 -6.738038 -0.101223 0.869847 12 6 0 -6.178086 -2.034060 -0.000003 13 1 0 -6.738041 -2.406362 -0.869831 14 1 0 -6.738067 -2.406383 0.869800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339738 0.000000 3 C 2.447752 2.860486 0.000000 4 C 1.467090 2.447752 1.339738 0.000000 5 H 1.087578 2.109324 3.405758 2.202248 0.000000 6 H 2.110132 1.088716 3.949077 3.441400 2.438453 7 H 3.441400 3.949077 1.088716 2.110132 4.305548 8 H 2.202248 3.405758 2.109324 1.087578 2.499555 9 C 2.508756 1.510932 2.597462 2.929728 3.497232 10 H 3.216615 2.129616 3.336047 3.705204 4.119594 11 H 3.216600 2.129615 3.336025 3.705179 4.119581 12 C 2.929728 2.597462 1.510932 2.508756 4.016376 13 H 3.705179 3.336025 2.129615 3.216601 4.767885 14 H 3.705204 3.336047 2.129616 3.216615 4.767915 6 7 8 9 10 6 H 0.000000 7 H 5.037574 0.000000 8 H 4.305548 2.438453 0.000000 9 C 2.221732 3.577347 4.016376 0.000000 10 H 2.529731 4.244065 4.767915 1.099436 0.000000 11 H 2.529742 4.244040 4.767885 1.099436 1.739631 12 C 3.577347 2.221732 3.497232 1.560536 2.192269 13 H 4.244040 2.529742 4.119581 2.192270 2.305160 14 H 4.244065 2.529731 4.119594 2.192269 2.887908 11 12 13 14 11 H 0.000000 12 C 2.192270 0.000000 13 H 2.887931 1.099436 0.000000 14 H 2.305160 1.099436 1.739631 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282739 0.733545 -0.000006 2 6 0 0.138401 1.430243 -0.000003 3 6 0 0.138401 -1.430243 0.000003 4 6 0 1.282739 -0.733545 0.000002 5 1 0 2.239990 1.249777 -0.000014 6 1 0 0.157764 2.518787 -0.000008 7 1 0 0.157764 -2.518787 0.000007 8 1 0 2.239990 -1.249777 0.000007 9 6 0 -1.225582 0.780268 0.000012 10 1 0 -1.785566 1.152591 -0.869789 11 1 0 -1.785534 1.152570 0.869842 12 6 0 -1.225582 -0.780268 -0.000008 13 1 0 -1.785537 -1.152569 -0.869836 14 1 0 -1.785563 -1.152591 0.869795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0056577 4.9548106 2.5672104 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0722278175 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Converged\CyclohexadieneB3LYPopt+freq(1).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=17066918. 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) = -233.415879374 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.10D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.04D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.72D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.01D-08 7.39D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.89D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.75 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18745 -10.18727 -10.18049 -10.18049 -10.17666 Alpha occ. eigenvalues -- -10.17634 -0.82538 -0.73612 -0.73512 -0.61665 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46821 -0.44954 -0.41835 Alpha occ. eigenvalues -- -0.40737 -0.38132 -0.36211 -0.32711 -0.31684 Alpha occ. eigenvalues -- -0.30189 -0.20101 Alpha virt. eigenvalues -- -0.01516 0.09141 0.10786 0.12716 0.13233 Alpha virt. eigenvalues -- 0.14660 0.16626 0.16931 0.19669 0.23045 Alpha virt. eigenvalues -- 0.23482 0.25181 0.27231 0.34398 0.45215 Alpha virt. eigenvalues -- 0.48776 0.51850 0.53569 0.54081 0.58505 Alpha virt. eigenvalues -- 0.59453 0.61457 0.63035 0.63662 0.64458 Alpha virt. eigenvalues -- 0.66692 0.68675 0.70963 0.71273 0.76880 Alpha virt. eigenvalues -- 0.84880 0.85090 0.86171 0.87784 0.88191 Alpha virt. eigenvalues -- 0.91191 0.92532 0.93479 0.93828 0.95106 Alpha virt. eigenvalues -- 0.97217 1.07067 1.12599 1.18337 1.21300 Alpha virt. eigenvalues -- 1.27397 1.34121 1.46806 1.47620 1.50812 Alpha virt. eigenvalues -- 1.51656 1.69099 1.70335 1.81999 1.84318 Alpha virt. eigenvalues -- 1.87764 1.89319 1.90644 2.00458 2.00651 Alpha virt. eigenvalues -- 2.01301 2.11763 2.14835 2.20301 2.21600 Alpha virt. eigenvalues -- 2.23159 2.33545 2.35165 2.44271 2.49108 Alpha virt. eigenvalues -- 2.54535 2.59213 2.63792 2.66343 2.69051 Alpha virt. eigenvalues -- 2.72051 2.98100 3.22029 4.07846 4.16275 Alpha virt. eigenvalues -- 4.17515 4.34684 4.40338 4.66770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827042 0.677051 -0.030233 0.418880 0.362067 -0.036248 2 C 0.677051 4.899068 -0.029677 -0.030233 -0.051061 0.359976 3 C -0.030233 -0.029677 4.899068 0.677051 0.006261 0.000067 4 C 0.418880 -0.030233 0.677051 4.827042 -0.049071 0.005727 5 H 0.362067 -0.051061 0.006261 -0.049071 0.619904 -0.008822 6 H -0.036248 0.359976 0.000067 0.005727 -0.008822 0.608621 7 H 0.005727 0.000067 0.359976 -0.036248 -0.000156 0.000008 8 H -0.049071 0.006261 -0.051061 0.362067 -0.005888 -0.000156 9 C -0.023997 0.371714 -0.026130 -0.032046 0.006706 -0.054505 10 H -0.001529 -0.033725 0.001560 0.001408 -0.000178 -0.000517 11 H -0.001530 -0.033726 0.001560 0.001408 -0.000178 -0.000516 12 C -0.032046 -0.026130 0.371714 -0.023997 -0.000128 0.004236 13 H 0.001408 0.001560 -0.033726 -0.001530 0.000012 -0.000126 14 H 0.001408 0.001560 -0.033725 -0.001529 0.000012 -0.000126 7 8 9 10 11 12 1 C 0.005727 -0.049071 -0.023997 -0.001529 -0.001530 -0.032046 2 C 0.000067 0.006261 0.371714 -0.033725 -0.033726 -0.026130 3 C 0.359976 -0.051061 -0.026130 0.001560 0.001560 0.371714 4 C -0.036248 0.362067 -0.032046 0.001408 0.001408 -0.023997 5 H -0.000156 -0.005888 0.006706 -0.000178 -0.000178 -0.000128 6 H 0.000008 -0.000156 -0.054505 -0.000517 -0.000516 0.004236 7 H 0.608621 -0.008822 0.004236 -0.000126 -0.000126 -0.054505 8 H -0.008822 0.619904 -0.000128 0.000012 0.000012 0.006706 9 C 0.004236 -0.000128 5.051503 0.366615 0.366615 0.340455 10 H -0.000126 0.000012 0.366615 0.597666 -0.042299 -0.030792 11 H -0.000126 0.000012 0.366615 -0.042299 0.597666 -0.030792 12 C -0.054505 0.006706 0.340455 -0.030792 -0.030792 5.051503 13 H -0.000516 -0.000178 -0.030792 -0.011782 0.004594 0.366615 14 H -0.000517 -0.000178 -0.030792 0.004594 -0.011782 0.366615 13 14 1 C 0.001408 0.001408 2 C 0.001560 0.001560 3 C -0.033726 -0.033725 4 C -0.001530 -0.001529 5 H 0.000012 0.000012 6 H -0.000126 -0.000126 7 H -0.000516 -0.000517 8 H -0.000178 -0.000178 9 C -0.030792 -0.030792 10 H -0.011782 0.004594 11 H 0.004594 -0.011782 12 C 0.366615 0.366615 13 H 0.597666 -0.042299 14 H -0.042299 0.597666 Mulliken charges: 1 1 C -0.118930 2 C -0.112706 3 C -0.112706 4 C -0.118930 5 H 0.120520 6 H 0.122380 7 H 0.122380 8 H 0.120520 9 C -0.309455 10 H 0.149095 11 H 0.149096 12 C -0.309455 13 H 0.149096 14 H 0.149095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001590 2 C 0.009674 3 C 0.009674 4 C 0.001590 9 C -0.011264 12 C -0.011264 APT charges: 1 1 C 0.006832 2 C -0.011291 3 C -0.011291 4 C 0.006832 5 H -0.000097 6 H -0.010312 7 H -0.010312 8 H -0.000097 9 C 0.086326 10 H -0.035729 11 H -0.035730 12 C 0.086326 13 H -0.035730 14 H -0.035729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006735 2 C -0.021603 3 C -0.021603 4 C 0.006735 9 C 0.014867 12 C 0.014867 Electronic spatial extent (au): = 519.9903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5483 Y= 0.0000 Z= 0.0000 Tot= 0.5483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1299 YY= -34.4946 ZZ= -38.5466 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5938 YY= 1.2291 ZZ= -2.8229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0733 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0989 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7753 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6493 YYYY= -307.5700 ZZZZ= -53.1047 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -106.5913 XXZZ= -64.2262 YYZZ= -67.0452 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.170722278175D+02 E-N=-9.739375144486D+02 KE= 2.310622449469D+02 Exact polarizability: 69.987 0.000 70.235 0.000 0.000 33.033 Approx polarizability: 105.760 0.000 105.405 0.000 0.000 48.424 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 --- -153.5094 -6.4714 0.0004 0.0007 0.0008 4.8893 Low frequencies --- 7.6300 292.7234 479.5092 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4636533 1.0561995 3.8629688 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 -- -153.5090 292.7234 479.5092 Red. masses -- 1.6724 2.3100 2.1421 Frc consts -- 0.0232 0.1166 0.2902 IR Inten -- 0.0000 0.1096 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.14 3 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 4 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 5 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 6 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.06 7 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 -0.06 8 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 9 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 10 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 -0.23 -0.01 0.12 11 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 12 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 13 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 0.23 -0.01 -0.12 14 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 524.4615 584.4099 654.3075 Red. masses -- 5.6841 6.4606 1.0749 Frc consts -- 0.9212 1.3000 0.2711 IR Inten -- 2.8426 0.3297 54.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.20 0.00 -0.23 0.04 0.00 0.00 0.00 -0.03 2 6 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 -0.04 3 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 -0.04 4 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 -0.03 5 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 0.41 6 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 0.46 7 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 0.46 8 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 0.41 9 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 -0.03 10 1 0.24 -0.15 0.02 0.09 -0.08 0.01 -0.19 0.07 0.13 11 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 0.19 -0.07 0.13 12 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 -0.03 13 1 -0.24 -0.15 -0.02 0.09 0.08 0.01 -0.19 -0.07 0.13 14 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 0.19 0.07 0.13 7 8 9 A A A Frequencies -- 785.4418 830.8317 840.8715 Red. masses -- 1.4793 4.2855 1.3529 Frc consts -- 0.5377 1.7429 0.5636 IR Inten -- 0.0000 0.8568 4.6663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 0.08 3 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 0.01 5 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 -0.26 6 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 -0.14 7 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 -0.14 8 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 -0.26 9 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 -0.09 10 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 -0.22 0.34 0.19 11 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 0.22 -0.34 0.19 12 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 -0.09 13 1 -0.11 0.00 0.03 -0.20 -0.22 -0.02 -0.22 -0.34 0.19 14 1 0.11 0.00 0.03 -0.20 -0.22 0.02 0.22 0.34 0.19 10 11 12 A A A Frequencies -- 920.7941 965.0296 972.5814 Red. masses -- 2.2472 2.9141 6.0926 Frc consts -- 1.1226 1.5989 3.3955 IR Inten -- 10.7497 0.7043 4.4537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.12 0.22 0.00 -0.28 -0.15 0.00 2 6 -0.09 -0.15 0.00 -0.05 0.11 0.00 -0.02 0.25 0.00 3 6 0.09 -0.15 0.00 -0.05 -0.11 0.00 0.02 0.25 0.00 4 6 0.04 0.04 0.00 0.12 -0.22 0.00 0.28 -0.15 0.00 5 1 -0.16 0.25 0.00 0.05 0.37 0.00 -0.31 -0.08 0.00 6 1 -0.24 -0.15 0.00 -0.45 0.12 0.00 0.09 0.24 0.00 7 1 0.24 -0.15 0.00 -0.45 -0.12 0.00 -0.09 0.24 0.00 8 1 0.16 0.25 0.00 0.05 -0.37 0.00 0.31 -0.08 0.00 9 6 0.14 0.05 0.00 -0.03 -0.10 0.00 0.25 -0.10 0.00 10 1 0.26 0.27 0.01 -0.08 -0.14 0.01 0.19 -0.11 0.03 11 1 0.26 0.27 -0.01 -0.08 -0.14 -0.01 0.19 -0.11 -0.03 12 6 -0.14 0.05 0.00 -0.03 0.10 0.00 -0.25 -0.10 0.00 13 1 -0.26 0.27 -0.01 -0.08 0.14 0.01 -0.19 -0.11 -0.03 14 1 -0.26 0.27 0.01 -0.08 0.14 -0.01 -0.19 -0.11 0.03 13 14 15 A A A Frequencies -- 982.6481 996.7695 1041.1071 Red. masses -- 1.2389 1.2147 1.9499 Frc consts -- 0.7048 0.7111 1.2453 IR Inten -- 0.3835 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 2 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 3 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 4 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 5 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 6 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 0.25 7 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 -0.25 8 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.17 10 1 -0.02 -0.03 -0.01 0.07 0.00 -0.02 0.40 -0.10 -0.14 11 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 -0.40 0.10 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 13 1 -0.02 0.03 -0.01 -0.07 0.00 0.02 -0.40 -0.10 0.14 14 1 0.02 -0.03 -0.01 0.07 0.00 0.02 0.40 0.10 0.14 16 17 18 A A A Frequencies -- 1096.3471 1205.6494 1221.3654 Red. masses -- 1.9653 1.0178 1.0921 Frc consts -- 1.3918 0.8717 0.9598 IR Inten -- 2.1238 0.5544 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 4 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 5 1 -0.20 0.42 0.00 -0.22 0.39 0.00 0.21 -0.38 0.00 6 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 -0.54 0.05 0.00 7 1 -0.12 0.05 0.00 0.45 0.01 0.00 0.54 0.05 0.00 8 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 -0.21 -0.38 0.00 9 6 0.07 0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 11 1 0.16 0.29 0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 12 6 0.07 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 14 1 0.16 -0.29 0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 19 20 21 A A A Frequencies -- 1240.1032 1301.4900 1368.7837 Red. masses -- 1.1085 1.0805 1.6412 Frc consts -- 1.0044 1.0784 1.8116 IR Inten -- 2.3416 0.0000 0.0253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 0.04 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 5 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 6 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 0.04 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 -0.04 0.00 8 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 -0.13 0.00 10 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 0.28 0.35 -0.02 11 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 0.28 0.35 0.02 12 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 0.13 0.00 13 1 0.31 -0.38 0.00 0.19 -0.46 0.02 0.28 -0.35 -0.02 14 1 -0.31 0.38 0.00 -0.19 0.46 0.02 0.28 -0.35 0.02 22 23 24 A A A Frequencies -- 1378.0327 1416.9666 1462.9393 Red. masses -- 1.3114 1.5859 1.6543 Frc consts -- 1.4672 1.8760 2.0860 IR Inten -- 1.1768 0.9169 0.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 0.14 0.00 2 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 4 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 5 1 -0.14 0.26 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 6 1 -0.34 -0.01 0.00 0.31 -0.06 0.00 0.50 -0.04 0.00 7 1 0.34 -0.01 0.00 -0.31 -0.06 0.00 0.50 0.04 0.00 8 1 0.14 0.26 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 9 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 10 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 11 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 12 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 0.10 -0.05 -0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 25 26 27 A A A Frequencies -- 1503.7511 1526.6550 1687.1482 Red. masses -- 1.0787 1.0981 6.7066 Frc consts -- 1.4371 1.5078 11.2476 IR Inten -- 0.4708 4.2531 4.1516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 2 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 3 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 4 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 5 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 6 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 7 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 8 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 9 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 10 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 11 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 12 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 13 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.1107 3011.5044 3022.6386 Red. masses -- 5.4687 1.0606 1.1033 Frc consts -- 9.7900 5.6670 5.9391 IR Inten -- 1.1720 30.9433 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 10 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.17 0.39 11 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.26 0.17 0.39 12 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 13 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.26 -0.17 -0.39 14 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3027.3069 3049.1966 3161.0069 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7277 6.0349 6.3804 IR Inten -- 52.6399 52.9701 6.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 6 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 7 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 9 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.24 -0.16 0.41 -0.26 0.16 -0.39 -0.01 0.00 -0.01 11 1 0.24 -0.16 -0.41 0.26 -0.16 -0.39 -0.01 0.00 0.01 12 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 1 0.24 0.16 0.41 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 0.16 -0.41 0.26 0.16 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.2617 3182.8021 3195.4015 Red. masses -- 1.0860 1.0955 1.0976 Frc consts -- 6.4108 6.5386 6.6032 IR Inten -- 3.2392 58.6527 27.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 5 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 6 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 7 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 8 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.54028 364.24020 702.99701 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24023 0.23779 0.12321 Rotational constants (GHZ): 5.00566 4.95481 2.56721 1 imaginary frequencies ignored. Zero-point vibrational energy 322028.4 (Joules/Mol) 76.96664 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 421.16 689.91 754.58 840.83 941.40 (Kelvin) 1130.07 1195.38 1209.83 1324.82 1388.46 1399.33 1413.81 1434.13 1497.92 1577.40 1734.66 1757.27 1784.23 1872.55 1969.37 1982.68 2038.70 2104.84 2163.56 2196.51 2427.43 2507.94 4332.88 4348.90 4355.61 4387.11 4547.98 4554.10 4579.34 4597.46 Zero-point correction= 0.122654 (Hartree/Particle) Thermal correction to Energy= 0.127250 Thermal correction to Enthalpy= 0.128194 Thermal correction to Gibbs Free Energy= 0.094843 Sum of electronic and zero-point Energies= -233.293225 Sum of electronic and thermal Energies= -233.288630 Sum of electronic and thermal Enthalpies= -233.287685 Sum of electronic and thermal Free Energies= -233.321037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.850 18.029 70.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.073 12.067 5.112 Vibration 1 0.688 1.687 1.458 Vibration 2 0.836 1.296 0.711 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.237437D-43 -43.624451 -100.449011 Total V=0 0.620039D+13 12.792419 29.455634 Vib (Bot) 0.775273D-56 -56.110545 -129.199305 Vib (Bot) 1 0.652317D+00 -0.185542 -0.427225 Vib (Bot) 2 0.348934D+00 -0.457257 -1.052873 Vib (Bot) 3 0.306510D+00 -0.513556 -1.182506 Vib (Bot) 4 0.259593D+00 -0.585707 -1.348641 Vib (V=0) 0.202454D+01 0.306326 0.705341 Vib (V=0) 1 0.132190D+01 0.121198 0.279069 Vib (V=0) 2 0.110972D+01 0.045212 0.104105 Vib (V=0) 3 0.108647D+01 0.036018 0.082935 Vib (V=0) 4 0.106337D+01 0.026685 0.061445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108766D+06 5.036494 11.596956 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067650 0.000002903 0.000000043 2 6 0.000023217 -0.000039672 -0.000000042 3 6 0.000023217 0.000039672 0.000000073 4 6 -0.000067650 -0.000002903 -0.000000038 5 1 -0.000020404 -0.000007131 -0.000000029 6 1 -0.000013334 -0.000007219 -0.000000038 7 1 -0.000013334 0.000007219 0.000000037 8 1 -0.000020404 0.000007131 0.000000016 9 6 0.000060224 0.000131229 0.000000032 10 1 0.000008912 -0.000002506 0.000005911 11 1 0.000009035 -0.000002497 -0.000005782 12 6 0.000060224 -0.000131229 -0.000000042 13 1 0.000009025 0.000002496 0.000005776 14 1 0.000008922 0.000002507 -0.000005917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131229 RMS 0.000036830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094114 RMS 0.000024480 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 --- -0.00144 0.00705 0.01137 0.01737 0.01761 Eigenvalues --- 0.02549 0.02568 0.03733 0.04163 0.04389 Eigenvalues --- 0.04827 0.08264 0.08490 0.10460 0.11168 Eigenvalues --- 0.11296 0.11335 0.12588 0.12593 0.17646 Eigenvalues --- 0.17840 0.20987 0.25840 0.26940 0.29184 Eigenvalues --- 0.31785 0.32266 0.33133 0.33497 0.33789 Eigenvalues --- 0.35573 0.35573 0.35895 0.35899 0.58081 Eigenvalues --- 0.58752 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D32 D29 D33 D30 D26 1 -0.26684 -0.26684 -0.26684 -0.26684 -0.26417 D31 D28 D27 D25 D19 1 -0.26417 -0.26417 -0.26417 -0.26150 0.18980 Angle between quadratic step and forces= 31.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53174 -0.00008 0.00000 -0.00013 -0.00013 2.53161 R2 2.77240 -0.00002 0.00000 -0.00008 -0.00008 2.77232 R3 2.05522 -0.00002 0.00000 -0.00005 -0.00005 2.05517 R4 2.05738 -0.00001 0.00000 -0.00002 -0.00002 2.05736 R5 2.85525 -0.00008 0.00000 -0.00028 -0.00028 2.85497 R6 2.53174 -0.00008 0.00000 -0.00013 -0.00013 2.53161 R7 2.05738 -0.00001 0.00000 -0.00002 -0.00002 2.05736 R8 2.85525 -0.00008 0.00000 -0.00028 -0.00028 2.85497 R9 2.05522 -0.00002 0.00000 -0.00005 -0.00005 2.05517 R10 2.07763 -0.00001 0.00000 -0.00003 -0.00003 2.07760 R11 2.07763 -0.00001 0.00000 -0.00003 -0.00003 2.07760 R12 2.94899 0.00009 0.00000 0.00045 0.00045 2.94943 R13 2.07763 -0.00001 0.00000 -0.00003 -0.00003 2.07760 R14 2.07763 -0.00001 0.00000 -0.00003 -0.00003 2.07760 A1 2.11768 0.00002 0.00000 0.00009 0.00009 2.11777 A2 2.10013 -0.00002 0.00000 -0.00004 -0.00004 2.10009 A3 2.06538 -0.00001 0.00000 -0.00005 -0.00005 2.06533 A4 2.09989 0.00002 0.00000 0.00013 0.00013 2.10002 A5 2.15002 -0.00002 0.00000 -0.00008 -0.00008 2.14994 A6 2.03328 0.00000 0.00000 -0.00005 -0.00005 2.03322 A7 2.09989 0.00002 0.00000 0.00013 0.00013 2.10002 A8 2.15002 -0.00002 0.00000 -0.00008 -0.00008 2.14994 A9 2.03328 0.00000 0.00000 -0.00005 -0.00005 2.03322 A10 2.11768 0.00002 0.00000 0.00009 0.00009 2.11777 A11 2.06538 -0.00001 0.00000 -0.00005 -0.00005 2.06533 A12 2.10013 -0.00002 0.00000 -0.00004 -0.00004 2.10009 A13 1.89032 0.00000 0.00000 0.00006 0.00006 1.89037 A14 1.89032 0.00000 0.00000 0.00006 0.00006 1.89037 A15 2.01549 0.00000 0.00000 -0.00001 -0.00001 2.01548 A16 1.82536 0.00000 0.00000 0.00005 0.00005 1.82541 A17 1.91627 0.00000 0.00000 -0.00007 -0.00007 1.91619 A18 1.91627 0.00000 0.00000 -0.00007 -0.00007 1.91620 A19 2.01549 0.00000 0.00000 -0.00001 -0.00001 2.01548 A20 1.89032 0.00000 0.00000 0.00006 0.00006 1.89037 A21 1.89032 0.00000 0.00000 0.00006 0.00006 1.89037 A22 1.91627 0.00000 0.00000 -0.00007 -0.00007 1.91620 A23 1.91627 0.00000 0.00000 -0.00007 -0.00007 1.91619 A24 1.82536 0.00000 0.00000 0.00005 0.00005 1.82541 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -2.15652 0.00000 0.00000 0.00003 0.00003 -2.15649 D10 2.15647 0.00000 0.00000 -0.00008 -0.00008 2.15640 D11 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D12 0.98508 0.00000 0.00000 0.00004 0.00004 0.98512 D13 -0.98511 0.00000 0.00000 -0.00007 -0.00007 -0.98519 D14 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D20 2.15647 0.00000 0.00000 -0.00008 -0.00008 2.15640 D21 -2.15652 0.00000 0.00000 0.00003 0.00003 -2.15649 D22 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D23 -0.98511 0.00000 0.00000 -0.00007 -0.00007 -0.98519 D24 0.98508 0.00000 0.00000 0.00004 0.00004 0.98512 D25 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D26 -2.14275 0.00000 0.00000 0.00002 0.00002 -2.14273 D27 2.14282 0.00000 0.00000 0.00004 0.00004 2.14286 D28 2.14282 0.00000 0.00000 0.00004 0.00004 2.14286 D29 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D30 -1.99758 0.00000 0.00000 0.00005 0.00005 -1.99753 D31 -2.14275 0.00000 0.00000 0.00002 0.00002 -2.14273 D32 1.99765 0.00000 0.00000 0.00001 0.00001 1.99766 D33 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-6.591527D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4671 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0887 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5109 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3397 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5109 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3339 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3287 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3374 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.3149 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.187 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.4981 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.3149 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.187 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4981 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.3339 -DE/DX = 0.0 ! ! A11 A(1,4,8) 118.3374 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3287 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.3072 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.3071 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.4791 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.5857 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7939 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.794 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.4791 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.3071 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.3072 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.794 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7939 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.5857 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9998 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9998 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9996 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -123.5595 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 123.5569 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0013 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 56.4408 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -56.4428 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.999 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9998 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -179.9998 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.0013 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 123.5569 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -123.5595 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.999 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -56.4428 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 56.4408 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0018 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.7707 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.7744 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7744 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0019 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4531 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7707 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4568 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d)|C6H8|SJ1815|08-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-3.6697649678,-0.5202472333,-0.000 0013578|C,-4.8141035219,0.1764505548,0.0000015686|C,-4.8141035219,-2.6 840349748,0.0000078685|C,-3.6697649677,-1.9873371867,0.0000073095|H,-2 .7125138067,-0.0040147673,-0.0000087996|H,-4.7947404863,1.2649948171,- 0.0000024741|H,-4.7947404863,-3.7725792371,0.0000118069|H,-2.712513806 7,-2.5035696527,0.0000118953|C,-6.1780860056,-0.4735240705,0.000017009 |H,-6.7380695439,-0.1012017042,-0.869783681|H,-6.7380381377,-0.1012227 031,0.8698472712|C,-6.1780860057,-2.0340603495,-0.0000028884|H,-6.7380 410813,-2.4063617083,-0.8698312401|H,-6.7380666004,-2.4063827243,0.869 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STARK Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:53:18 2018.