Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3192. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3718 0.18267 1.3896 C 0.69213 1.00383 1.07021 C -0.3718 -1.16126 1.07057 C -0.3718 -1.16126 -1.07057 C -0.3718 0.18267 -1.3896 C 0.69213 1.00383 -1.07021 H -1.32445 0.65087 1.56835 H 1.68647 0.59814 1.09614 H 0.6312 2.0562 1.27534 H 0.55719 -1.70009 1.09588 H -1.24156 -1.75655 1.27654 H -1.24156 -1.75655 -1.27654 H 0.55719 -1.70009 -1.09588 H -1.32445 0.65087 -1.56835 H 0.6312 2.0562 -1.27534 H 1.68647 0.59814 -1.09614 Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C2 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.14D+00. Add virtual bond connecting atoms H16 and H8 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,7) 1.0764 estimate D2E/DX2 ! ! R4 R(2,6) 2.1404 estimate D2E/DX2 ! ! R5 R(2,8) 1.0742 estimate D2E/DX2 ! ! R6 R(2,9) 1.0739 estimate D2E/DX2 ! ! R7 R(3,4) 2.1411 estimate D2E/DX2 ! ! R8 R(3,10) 1.0742 estimate D2E/DX2 ! ! R9 R(3,11) 1.0739 estimate D2E/DX2 ! ! R10 R(4,5) 1.3813 estimate D2E/DX2 ! ! R11 R(4,12) 1.0739 estimate D2E/DX2 ! ! R12 R(4,13) 1.0742 estimate D2E/DX2 ! ! R13 R(5,6) 1.3814 estimate D2E/DX2 ! ! R14 R(5,14) 1.0764 estimate D2E/DX2 ! ! R15 R(6,15) 1.0739 estimate D2E/DX2 ! ! R16 R(6,16) 1.0742 estimate D2E/DX2 ! ! R17 R(8,16) 2.1923 estimate D2E/DX2 ! ! R18 R(10,13) 2.1918 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.6658 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.4816 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.4869 estimate D2E/DX2 ! ! A4 A(1,2,6) 103.3683 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.8707 estimate D2E/DX2 ! ! A6 A(1,2,9) 119.6475 estimate D2E/DX2 ! ! A7 A(6,2,8) 91.3831 estimate D2E/DX2 ! ! A8 A(6,2,9) 101.0118 estimate D2E/DX2 ! ! A9 A(8,2,9) 114.7072 estimate D2E/DX2 ! ! A10 A(1,3,4) 103.354 estimate D2E/DX2 ! ! A11 A(1,3,10) 118.8542 estimate D2E/DX2 ! ! A12 A(1,3,11) 119.6719 estimate D2E/DX2 ! ! A13 A(4,3,10) 91.3502 estimate D2E/DX2 ! ! A14 A(4,3,11) 101.0576 estimate D2E/DX2 ! ! A15 A(10,3,11) 114.6979 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.354 estimate D2E/DX2 ! ! A17 A(3,4,12) 101.0576 estimate D2E/DX2 ! ! A18 A(3,4,13) 91.3502 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.6719 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.8542 estimate D2E/DX2 ! ! A21 A(12,4,13) 114.6979 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6658 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.4869 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.4816 estimate D2E/DX2 ! ! A25 A(2,6,5) 103.3683 estimate D2E/DX2 ! ! A26 A(2,6,15) 101.0118 estimate D2E/DX2 ! ! A27 A(2,6,16) 91.3831 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.6475 estimate D2E/DX2 ! ! A29 A(5,6,16) 118.8707 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.7072 estimate D2E/DX2 ! ! A31 A(2,8,16) 88.6169 estimate D2E/DX2 ! ! A32 A(3,10,13) 88.6498 estimate D2E/DX2 ! ! A33 A(4,13,10) 88.6498 estimate D2E/DX2 ! ! A34 A(6,16,8) 88.6169 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 64.8174 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -34.3525 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 175.9894 estimate D2E/DX2 ! ! D4 D(7,1,2,6) -93.9438 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 166.8863 estimate D2E/DX2 ! ! D6 D(7,1,2,9) 17.2282 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -64.8102 estimate D2E/DX2 ! ! D8 D(2,1,3,10) 34.3065 estimate D2E/DX2 ! ! D9 D(2,1,3,11) -176.041 estimate D2E/DX2 ! ! D10 D(7,1,3,4) 93.9499 estimate D2E/DX2 ! ! D11 D(7,1,3,10) -166.9333 estimate D2E/DX2 ! ! D12 D(7,1,3,11) -17.2808 estimate D2E/DX2 ! ! D13 D(1,2,6,5) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,6,15) 124.3482 estimate D2E/DX2 ! ! D15 D(1,2,6,16) -120.1434 estimate D2E/DX2 ! ! D16 D(8,2,6,5) 120.1434 estimate D2E/DX2 ! ! D17 D(8,2,6,15) -115.5084 estimate D2E/DX2 ! ! D18 D(8,2,6,16) 0.0 estimate D2E/DX2 ! ! D19 D(9,2,6,5) -124.3482 estimate D2E/DX2 ! ! D20 D(9,2,6,15) 0.0 estimate D2E/DX2 ! ! D21 D(9,2,6,16) 115.5084 estimate D2E/DX2 ! ! D22 D(1,2,8,16) 106.1059 estimate D2E/DX2 ! ! D23 D(6,2,8,16) 0.0 estimate D2E/DX2 ! ! D24 D(9,2,8,16) -102.793 estimate D2E/DX2 ! ! D25 D(1,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(1,3,4,12) -124.3888 estimate D2E/DX2 ! ! D27 D(1,3,4,13) 120.1143 estimate D2E/DX2 ! ! D28 D(10,3,4,5) -120.1143 estimate D2E/DX2 ! ! D29 D(10,3,4,12) 115.4969 estimate D2E/DX2 ! ! D30 D(10,3,4,13) 0.0 estimate D2E/DX2 ! ! D31 D(11,3,4,5) 124.3888 estimate D2E/DX2 ! ! D32 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D33 D(11,3,4,13) -115.4969 estimate D2E/DX2 ! ! D34 D(1,3,10,13) -106.0673 estimate D2E/DX2 ! ! D35 D(4,3,10,13) 0.0 estimate D2E/DX2 ! ! D36 D(11,3,10,13) 102.8269 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.8102 estimate D2E/DX2 ! ! D38 D(3,4,5,14) -93.9499 estimate D2E/DX2 ! ! D39 D(12,4,5,6) 176.041 estimate D2E/DX2 ! ! D40 D(12,4,5,14) 17.2808 estimate D2E/DX2 ! ! D41 D(13,4,5,6) -34.3065 estimate D2E/DX2 ! ! D42 D(13,4,5,14) 166.9333 estimate D2E/DX2 ! ! D43 D(3,4,13,10) 0.0 estimate D2E/DX2 ! ! D44 D(5,4,13,10) 106.0673 estimate D2E/DX2 ! ! D45 D(12,4,13,10) -102.8269 estimate D2E/DX2 ! ! D46 D(4,5,6,2) -64.8174 estimate D2E/DX2 ! ! D47 D(4,5,6,15) -175.9894 estimate D2E/DX2 ! ! D48 D(4,5,6,16) 34.3525 estimate D2E/DX2 ! ! D49 D(14,5,6,2) 93.9438 estimate D2E/DX2 ! ! D50 D(14,5,6,15) -17.2282 estimate D2E/DX2 ! ! D51 D(14,5,6,16) -166.8863 estimate D2E/DX2 ! ! D52 D(2,6,16,8) 0.0 estimate D2E/DX2 ! ! D53 D(5,6,16,8) -106.1059 estimate D2E/DX2 ! ! D54 D(15,6,16,8) 102.793 estimate D2E/DX2 ! ! D55 D(2,8,16,6) 0.0 estimate D2E/DX2 ! ! D56 D(3,10,13,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371801 0.182674 1.389600 2 6 0 0.692125 1.003825 1.070210 3 6 0 -0.371801 -1.161260 1.070569 4 6 0 -0.371801 -1.161260 -1.070569 5 6 0 -0.371801 0.182674 -1.389600 6 6 0 0.692125 1.003825 -1.070210 7 1 0 -1.324448 0.650868 1.568350 8 1 0 1.686471 0.598136 1.096140 9 1 0 0.631203 2.056198 1.275338 10 1 0 0.557191 -1.700087 1.095881 11 1 0 -1.241559 -1.756546 1.276540 12 1 0 -1.241559 -1.756546 -1.276540 13 1 0 0.557191 -1.700087 -1.095881 14 1 0 -1.324448 0.650868 -1.568350 15 1 0 0.631203 2.056198 -1.275338 16 1 0 1.686471 0.598136 -1.096140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 1.381282 2.412371 0.000000 4 C 2.803318 3.225285 2.141138 0.000000 5 C 2.779200 2.803015 2.803318 1.381282 0.000000 6 C 2.803015 2.140420 3.225285 2.412371 1.381390 7 H 1.076426 2.106962 2.106924 3.339946 3.142644 8 H 2.120191 1.074235 2.707880 3.467937 3.253920 9 H 2.128183 1.073908 3.376386 4.106255 3.408519 10 H 2.119926 2.707398 1.074245 2.418029 3.253526 11 H 2.128341 3.376589 1.073903 2.572890 3.409598 12 H 3.409598 4.106826 2.572890 1.073903 2.128341 13 H 3.253526 3.467174 2.418029 1.074245 2.119926 14 H 3.142644 3.339632 3.339946 2.106924 1.076426 15 H 3.408519 2.571536 4.106255 3.376386 2.128183 16 H 3.253920 2.417929 3.467937 2.707880 2.120191 6 7 8 9 10 6 C 0.000000 7 H 3.339632 0.000000 8 H 2.417929 3.048179 0.000000 9 H 2.571536 2.425980 1.808770 0.000000 10 H 3.467174 3.048078 2.560684 3.761298 0.000000 11 H 4.106826 2.426451 3.761706 4.247853 1.808681 12 H 3.376589 3.727722 4.443816 4.955435 2.977763 13 H 2.707398 4.020657 3.370765 4.442728 2.191762 14 H 2.106962 3.136700 4.020935 3.726404 4.020657 15 H 1.073908 3.726404 2.977154 2.550676 4.442728 16 H 1.074235 4.020935 2.192280 2.977154 3.370765 11 12 13 14 15 11 H 0.000000 12 H 2.553080 0.000000 13 H 2.977763 1.808681 0.000000 14 H 3.727722 2.426451 3.048078 0.000000 15 H 4.955435 4.247853 3.761298 2.425980 0.000000 16 H 4.443816 3.761706 2.560684 3.048179 1.808770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371801 -0.182674 1.389600 2 6 0 -0.692125 -1.003825 1.070210 3 6 0 0.371801 1.161260 1.070569 4 6 0 0.371801 1.161260 -1.070569 5 6 0 0.371801 -0.182674 -1.389600 6 6 0 -0.692125 -1.003825 -1.070210 7 1 0 1.324448 -0.650868 1.568350 8 1 0 -1.686471 -0.598136 1.096140 9 1 0 -0.631203 -2.056198 1.275338 10 1 0 -0.557191 1.700087 1.095881 11 1 0 1.241559 1.756546 1.276540 12 1 0 1.241559 1.756546 -1.276540 13 1 0 -0.557191 1.700087 -1.095881 14 1 0 1.324448 -0.650868 -1.568350 15 1 0 -0.631203 -2.056198 -1.275338 16 1 0 -1.686471 -0.598136 -1.096140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356940 3.7575523 2.3801503 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8292755230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.540449112 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17903 -10.17903 -10.17899 -10.17899 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75963 -0.69092 -0.63892 Alpha occ. eigenvalues -- -0.56782 -0.52636 -0.48260 -0.45120 -0.43955 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37383 -0.35303 -0.34421 Alpha occ. eigenvalues -- -0.33470 -0.23444 -0.20695 Alpha virt. eigenvalues -- 0.00109 0.02206 0.09751 0.11801 0.13197 Alpha virt. eigenvalues -- 0.14518 0.14687 0.17903 0.18956 0.19804 Alpha virt. eigenvalues -- 0.20300 0.23935 0.24207 0.26949 0.33076 Alpha virt. eigenvalues -- 0.36955 0.41461 0.48171 0.50558 0.54219 Alpha virt. eigenvalues -- 0.55701 0.55974 0.57931 0.61243 0.62059 Alpha virt. eigenvalues -- 0.64043 0.64999 0.67855 0.72208 0.74153 Alpha virt. eigenvalues -- 0.78767 0.80557 0.84681 0.86295 0.88318 Alpha virt. eigenvalues -- 0.88546 0.89236 0.90493 0.91760 0.93648 Alpha virt. eigenvalues -- 0.95261 0.96993 0.99371 1.02597 1.13132 Alpha virt. eigenvalues -- 1.15334 1.22164 1.24587 1.29348 1.42461 Alpha virt. eigenvalues -- 1.52133 1.55484 1.56347 1.63371 1.66324 Alpha virt. eigenvalues -- 1.73490 1.77655 1.82341 1.86839 1.91891 Alpha virt. eigenvalues -- 1.97205 2.03240 2.05938 2.07484 2.10005 Alpha virt. eigenvalues -- 2.10200 2.17865 2.19829 2.27071 2.27177 Alpha virt. eigenvalues -- 2.32417 2.33697 2.38904 2.52139 2.53174 Alpha virt. eigenvalues -- 2.59536 2.60995 2.77441 2.82991 2.87332 Alpha virt. eigenvalues -- 2.92604 4.14242 4.27750 4.31859 4.40365 Alpha virt. eigenvalues -- 4.43177 4.54717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717513 0.575815 0.576109 -0.029018 -0.050007 -0.029058 2 C 0.575815 5.096666 -0.041868 -0.025152 -0.029058 0.108822 3 C 0.576109 -0.041868 5.096527 0.108518 -0.029018 -0.025152 4 C -0.029018 -0.025152 0.108518 5.096527 0.576109 -0.041868 5 C -0.050007 -0.029058 -0.029018 0.576109 4.717513 0.575815 6 C -0.029058 0.108822 -0.025152 -0.041868 0.575815 5.096666 7 H 0.380591 -0.056201 -0.056202 0.000434 -0.001398 0.000441 8 H -0.035253 0.372701 -0.009756 0.001409 -0.001679 -0.014672 9 H -0.025946 0.366582 0.005721 0.000257 0.000407 -0.008869 10 H -0.035292 -0.009758 0.372701 -0.014659 -0.001684 0.001412 11 H -0.025935 0.005721 0.366576 -0.008834 0.000406 0.000256 12 H 0.000406 0.000256 -0.008834 0.366576 -0.025935 0.005721 13 H -0.001684 0.001412 -0.014659 0.372701 -0.035292 -0.009758 14 H -0.001398 0.000441 0.000434 -0.056202 0.380591 -0.056201 15 H 0.000407 -0.008869 0.000257 0.005721 -0.025946 0.366582 16 H -0.001679 -0.014672 0.001409 -0.009756 -0.035253 0.372701 7 8 9 10 11 12 1 C 0.380591 -0.035253 -0.025946 -0.035292 -0.025935 0.000406 2 C -0.056201 0.372701 0.366582 -0.009758 0.005721 0.000256 3 C -0.056202 -0.009756 0.005721 0.372701 0.366576 -0.008834 4 C 0.000434 0.001409 0.000257 -0.014659 -0.008834 0.366576 5 C -0.001398 -0.001679 0.000407 -0.001684 0.000406 -0.025935 6 C 0.000441 -0.014672 -0.008869 0.001412 0.000256 0.005721 7 H 0.619641 0.006181 -0.007517 0.006184 -0.007511 0.000077 8 H 0.006181 0.574808 -0.042029 0.005335 -0.000053 -0.000011 9 H -0.007517 -0.042029 0.567298 -0.000053 -0.000240 -0.000002 10 H 0.006184 0.005335 -0.000053 0.574906 -0.042049 0.001111 11 H -0.007511 -0.000053 -0.000240 -0.042049 0.567284 -0.002157 12 H 0.000077 -0.000011 -0.000002 0.001111 -0.002157 0.567284 13 H -0.000072 -0.000226 -0.000011 -0.005130 0.001111 -0.042049 14 H -0.000458 -0.000072 0.000077 -0.000072 0.000077 -0.007511 15 H 0.000077 0.001113 -0.002169 -0.000011 -0.000002 -0.000240 16 H -0.000072 -0.005136 0.001113 -0.000226 -0.000011 -0.000053 13 14 15 16 1 C -0.001684 -0.001398 0.000407 -0.001679 2 C 0.001412 0.000441 -0.008869 -0.014672 3 C -0.014659 0.000434 0.000257 0.001409 4 C 0.372701 -0.056202 0.005721 -0.009756 5 C -0.035292 0.380591 -0.025946 -0.035253 6 C -0.009758 -0.056201 0.366582 0.372701 7 H -0.000072 -0.000458 0.000077 -0.000072 8 H -0.000226 -0.000072 0.001113 -0.005136 9 H -0.000011 0.000077 -0.002169 0.001113 10 H -0.005130 -0.000072 -0.000011 -0.000226 11 H 0.001111 0.000077 -0.000002 -0.000011 12 H -0.042049 -0.007511 -0.000240 -0.000053 13 H 0.574906 0.006184 -0.000053 0.005335 14 H 0.006184 0.619641 -0.007517 0.006181 15 H -0.000053 -0.007517 0.567298 -0.042029 16 H 0.005335 0.006181 -0.042029 0.574808 Mulliken charges: 1 1 C -0.015571 2 C -0.342838 3 C -0.342763 4 C -0.342763 5 C -0.015571 6 C -0.342838 7 H 0.115803 8 H 0.147341 9 H 0.145382 10 H 0.147285 11 H 0.145360 12 H 0.145360 13 H 0.147285 14 H 0.115803 15 H 0.145382 16 H 0.147341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100233 2 C -0.050116 3 C -0.050117 4 C -0.050117 5 C 0.100233 6 C -0.050116 Electronic spatial extent (au): = 585.5705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0505 Y= 0.0238 Z= 0.0000 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4842 YY= -35.5247 ZZ= -42.6450 XY= -0.0270 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4004 YY= 2.3599 ZZ= -4.7604 XY= -0.0270 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0105 YYY= -1.6026 ZZZ= 0.0000 XYY= 0.3975 XXY= 1.4107 XXZ= 0.0000 XZZ= 1.9569 YZZ= -0.9560 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2508 YYYY= -270.5064 ZZZZ= -413.4330 XXXY= -43.9581 XXXZ= 0.0000 YYYX= -42.3569 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6833 XXZZ= -83.3786 YYZZ= -108.0421 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9678 N-N= 2.288292755230D+02 E-N=-1.000079149861D+03 KE= 2.325258852707D+02 Symmetry A' KE= 1.161680037620D+02 Symmetry A" KE= 1.163578815087D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001984482 -0.000972124 0.009886111 2 6 -0.000111982 0.002494295 -0.002577222 3 6 -0.001962308 -0.001443987 -0.002639758 4 6 -0.001962308 -0.001443987 0.002639758 5 6 0.001984482 -0.000972124 -0.009886111 6 6 -0.000111982 0.002494295 0.002577222 7 1 -0.009149309 0.004475854 0.000889968 8 1 0.008481466 -0.003020027 0.000721553 9 1 0.000256930 0.009086325 0.002917481 10 1 0.007558952 -0.004887385 0.000769768 11 1 -0.007058230 -0.005732950 0.002883079 12 1 -0.007058230 -0.005732950 -0.002883079 13 1 0.007558952 -0.004887385 -0.000769768 14 1 -0.009149309 0.004475854 -0.000889968 15 1 0.000256930 0.009086325 -0.002917481 16 1 0.008481466 -0.003020027 -0.000721553 ------------------------------------------------------------------- Cartesian Forces: Max 0.009886111 RMS 0.004908596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012981667 RMS 0.003919449 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00622 0.01270 0.02413 0.02443 0.03384 Eigenvalues --- 0.03594 0.03745 0.03982 0.04490 0.04516 Eigenvalues --- 0.04842 0.04903 0.05554 0.06355 0.06919 Eigenvalues --- 0.06976 0.07165 0.07729 0.07754 0.07921 Eigenvalues --- 0.08653 0.09010 0.09374 0.11247 0.14740 Eigenvalues --- 0.15215 0.15262 0.19940 0.33290 0.33628 Eigenvalues --- 0.36430 0.36430 0.36690 0.36693 0.36741 Eigenvalues --- 0.36741 0.36741 0.36741 0.40052 0.46005 Eigenvalues --- 0.47881 0.48859 RFO step: Lambda=-5.19919472D-03 EMin= 6.22247908D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02512470 RMS(Int)= 0.00012672 Iteration 2 RMS(Cart)= 0.00009762 RMS(Int)= 0.00005590 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005590 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01298 0.00000 0.02629 0.02629 2.63674 R2 2.61024 0.01298 0.00000 0.02629 0.02629 2.63653 R3 2.03415 0.01019 0.00000 0.02758 0.02758 2.06173 R4 4.04481 0.00530 0.00000 0.07361 0.07366 4.11847 R5 2.03001 0.00898 0.00000 0.02413 0.02413 2.05414 R6 2.02939 0.00945 0.00000 0.02535 0.02535 2.05474 R7 4.04616 0.00524 0.00000 0.07297 0.07301 4.11917 R8 2.03003 0.00898 0.00000 0.02412 0.02412 2.05415 R9 2.02938 0.00945 0.00000 0.02536 0.02536 2.05474 R10 2.61024 0.01298 0.00000 0.02629 0.02629 2.63653 R11 2.02938 0.00945 0.00000 0.02536 0.02536 2.05474 R12 2.03003 0.00898 0.00000 0.02412 0.02412 2.05415 R13 2.61045 0.01298 0.00000 0.02629 0.02629 2.63674 R14 2.03415 0.01019 0.00000 0.02758 0.02758 2.06173 R15 2.02939 0.00945 0.00000 0.02535 0.02535 2.05474 R16 2.03001 0.00898 0.00000 0.02413 0.02413 2.05414 R17 4.14281 0.00115 0.00000 0.04437 0.04433 4.18714 R18 4.14183 0.00116 0.00000 0.04469 0.04464 4.18647 A1 2.12347 0.00030 0.00000 0.00313 0.00297 2.12644 A2 2.05044 -0.00031 0.00000 -0.00559 -0.00566 2.04478 A3 2.05053 -0.00034 0.00000 -0.00578 -0.00584 2.04469 A4 1.80412 0.00074 0.00000 0.01216 0.01205 1.81616 A5 2.07469 0.00007 0.00000 -0.00303 -0.00302 2.07167 A6 2.08824 -0.00008 0.00000 0.00122 0.00107 2.08931 A7 1.59494 -0.00113 0.00000 -0.00749 -0.00743 1.58751 A8 1.76299 0.00088 0.00000 0.01032 0.01029 1.77327 A9 2.00202 -0.00029 0.00000 -0.00659 -0.00659 1.99543 A10 1.80387 0.00075 0.00000 0.01229 0.01218 1.81605 A11 2.07440 0.00009 0.00000 -0.00268 -0.00267 2.07173 A12 2.08867 -0.00010 0.00000 0.00086 0.00072 2.08939 A13 1.59436 -0.00111 0.00000 -0.00725 -0.00718 1.58718 A14 1.76379 0.00086 0.00000 0.00989 0.00986 1.77365 A15 2.00186 -0.00029 0.00000 -0.00654 -0.00654 1.99531 A16 1.80387 0.00075 0.00000 0.01229 0.01218 1.81605 A17 1.76379 0.00086 0.00000 0.00989 0.00986 1.77365 A18 1.59436 -0.00111 0.00000 -0.00725 -0.00718 1.58718 A19 2.08867 -0.00010 0.00000 0.00086 0.00072 2.08939 A20 2.07440 0.00009 0.00000 -0.00268 -0.00267 2.07173 A21 2.00186 -0.00029 0.00000 -0.00654 -0.00654 1.99531 A22 2.12347 0.00030 0.00000 0.00313 0.00297 2.12644 A23 2.05053 -0.00034 0.00000 -0.00578 -0.00584 2.04469 A24 2.05044 -0.00031 0.00000 -0.00559 -0.00566 2.04478 A25 1.80412 0.00074 0.00000 0.01216 0.01205 1.81616 A26 1.76299 0.00088 0.00000 0.01032 0.01029 1.77327 A27 1.59494 -0.00113 0.00000 -0.00749 -0.00743 1.58751 A28 2.08824 -0.00008 0.00000 0.00122 0.00107 2.08931 A29 2.07469 0.00007 0.00000 -0.00303 -0.00302 2.07167 A30 2.00202 -0.00029 0.00000 -0.00659 -0.00659 1.99543 A31 1.54666 0.00113 0.00000 0.00749 0.00743 1.55408 A32 1.54723 0.00111 0.00000 0.00725 0.00718 1.55441 A33 1.54723 0.00111 0.00000 0.00725 0.00718 1.55441 A34 1.54666 0.00113 0.00000 0.00749 0.00743 1.55408 D1 1.13128 -0.00172 0.00000 -0.02733 -0.02736 1.10392 D2 -0.59956 -0.00084 0.00000 -0.02468 -0.02469 -0.62425 D3 3.07160 -0.00014 0.00000 -0.00536 -0.00539 3.06620 D4 -1.63963 -0.00058 0.00000 -0.00108 -0.00109 -1.64072 D5 2.91271 0.00030 0.00000 0.00157 0.00158 2.91430 D6 0.30069 0.00100 0.00000 0.02089 0.02088 0.32157 D7 -1.13115 0.00172 0.00000 0.02726 0.02729 -1.10386 D8 0.59876 0.00087 0.00000 0.02510 0.02511 0.62387 D9 -3.07249 0.00017 0.00000 0.00589 0.00592 -3.06657 D10 1.63974 0.00058 0.00000 0.00105 0.00106 1.64079 D11 -2.91354 -0.00027 0.00000 -0.00112 -0.00113 -2.91466 D12 -0.30161 -0.00097 0.00000 -0.02033 -0.02031 -0.32192 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17029 0.00058 0.00000 0.01052 0.01062 2.18091 D15 -2.09690 0.00013 0.00000 0.00330 0.00334 -2.09355 D16 2.09690 -0.00013 0.00000 -0.00330 -0.00334 2.09355 D17 -2.01600 0.00045 0.00000 0.00723 0.00728 -2.00873 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17029 -0.00058 0.00000 -0.01052 -0.01062 -2.18091 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01600 -0.00045 0.00000 -0.00723 -0.00728 2.00873 D22 1.85190 0.00021 0.00000 0.00915 0.00907 1.86097 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.79408 -0.00040 0.00000 -0.00702 -0.00704 -1.80111 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17099 -0.00055 0.00000 -0.01002 -0.01012 -2.18111 D27 2.09639 -0.00011 0.00000 -0.00285 -0.00289 2.09350 D28 -2.09639 0.00011 0.00000 0.00285 0.00289 -2.09350 D29 2.01580 -0.00044 0.00000 -0.00718 -0.00723 2.00858 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.17099 0.00055 0.00000 0.01002 0.01012 2.18111 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.01580 0.00044 0.00000 0.00718 0.00723 -2.00858 D34 -1.85122 -0.00024 0.00000 -0.00951 -0.00943 -1.86065 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79467 0.00039 0.00000 0.00666 0.00669 1.80136 D37 1.13115 -0.00172 0.00000 -0.02726 -0.02729 1.10386 D38 -1.63974 -0.00058 0.00000 -0.00105 -0.00106 -1.64079 D39 3.07249 -0.00017 0.00000 -0.00589 -0.00592 3.06657 D40 0.30161 0.00097 0.00000 0.02033 0.02031 0.32192 D41 -0.59876 -0.00087 0.00000 -0.02510 -0.02511 -0.62387 D42 2.91354 0.00027 0.00000 0.00112 0.00113 2.91466 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85122 0.00024 0.00000 0.00951 0.00943 1.86065 D45 -1.79467 -0.00039 0.00000 -0.00666 -0.00669 -1.80136 D46 -1.13128 0.00172 0.00000 0.02733 0.02736 -1.10392 D47 -3.07160 0.00014 0.00000 0.00536 0.00539 -3.06620 D48 0.59956 0.00084 0.00000 0.02468 0.02469 0.62425 D49 1.63963 0.00058 0.00000 0.00108 0.00109 1.64072 D50 -0.30069 -0.00100 0.00000 -0.02089 -0.02088 -0.32157 D51 -2.91271 -0.00030 0.00000 -0.00157 -0.00158 -2.91430 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85190 -0.00021 0.00000 -0.00915 -0.00907 -1.86097 D54 1.79408 0.00040 0.00000 0.00702 0.00704 1.80111 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012982 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.088897 0.001800 NO RMS Displacement 0.025117 0.001200 NO Predicted change in Energy=-2.690207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368890 0.181244 1.428638 2 6 0 0.696068 1.016620 1.089700 3 6 0 -0.379304 -1.172158 1.089887 4 6 0 -0.379304 -1.172158 -1.089887 5 6 0 -0.368890 0.181244 -1.428638 6 6 0 0.696068 1.016620 -1.089700 7 1 0 -1.333683 0.655193 1.615392 8 1 0 1.704229 0.610588 1.107869 9 1 0 0.637455 2.080117 1.308359 10 1 0 0.558234 -1.721975 1.107693 11 1 0 -1.256728 -1.775819 1.308945 12 1 0 -1.256728 -1.775819 -1.308945 13 1 0 0.558234 -1.721975 -1.107693 14 1 0 -1.333683 0.655193 -1.615392 15 1 0 0.637455 2.080117 -1.308359 16 1 0 1.704229 0.610588 -1.107869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395302 0.000000 3 C 1.395192 2.438683 0.000000 4 C 2.859156 3.270745 2.179773 0.000000 5 C 2.857277 2.859024 2.859156 1.395192 0.000000 6 C 2.859024 2.179401 3.270745 2.438683 1.395302 7 H 1.091023 2.127645 2.127488 3.401262 3.228246 8 H 2.141273 1.087005 2.742192 3.514174 3.303941 9 H 2.152420 1.087324 3.414501 4.166854 3.479885 10 H 2.141217 2.742121 1.087011 2.451659 3.303752 11 H 2.152367 3.414557 1.087321 2.624628 3.480333 12 H 3.480333 4.167089 2.624628 1.087321 2.152367 13 H 3.303752 3.513892 2.451659 1.087011 2.141217 14 H 3.228246 3.401183 3.401262 2.127488 1.091023 15 H 3.479885 2.623957 4.166854 3.414501 2.152420 16 H 3.303941 2.451644 3.514174 2.742192 2.141273 6 7 8 9 10 6 C 0.000000 7 H 3.401183 0.000000 8 H 2.451644 3.080337 0.000000 9 H 2.623957 2.451543 1.826942 0.000000 10 H 3.513892 3.080265 2.598876 3.808208 0.000000 11 H 4.167089 2.451459 3.808233 4.296065 1.826879 12 H 3.414557 3.803615 4.505907 5.030552 3.022768 13 H 2.742121 4.079886 3.415094 4.505495 2.215386 14 H 2.127645 3.230784 4.080079 3.803171 4.079886 15 H 1.087324 3.803171 3.022528 2.616717 4.505495 16 H 1.087005 4.080079 2.215738 3.022528 3.415094 11 12 13 14 15 11 H 0.000000 12 H 2.617890 0.000000 13 H 3.022768 1.826879 0.000000 14 H 3.803615 2.451459 3.080265 0.000000 15 H 5.030552 4.296065 3.808208 2.451543 0.000000 16 H 4.505907 3.808233 2.598876 3.080337 1.826942 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410838 0.000025 1.428638 2 6 0 -0.176617 -1.219354 1.089700 3 6 0 -0.176617 1.219329 1.089887 4 6 0 -0.176617 1.219329 -1.089887 5 6 0 0.410838 0.000025 -1.428638 6 6 0 -0.176617 -1.219354 -1.089700 7 1 0 1.485758 0.000084 1.615392 8 1 0 -1.260511 -1.299493 1.107869 9 1 0 0.344955 -2.148022 1.308359 10 1 0 -1.260530 1.299383 1.107693 11 1 0 0.344700 2.148043 1.308945 12 1 0 0.344700 2.148043 -1.308945 13 1 0 -1.260530 1.299383 -1.107693 14 1 0 1.485758 0.000084 -1.615392 15 1 0 0.344955 -2.148022 -1.308359 16 1 0 -1.260511 -1.299493 -1.107869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467864 3.6103942 2.2984740 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6309088518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974041 0.000000 0.000000 -0.226373 Ang= -26.17 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543012147 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430081 -0.000197729 -0.001129777 2 6 -0.000526922 -0.000281048 0.000757428 3 6 -0.000074055 0.000549391 0.000825712 4 6 -0.000074055 0.000549391 -0.000825712 5 6 0.000430081 -0.000197729 0.001129777 6 6 -0.000526922 -0.000281048 -0.000757428 7 1 -0.000079684 0.000047255 -0.000101613 8 1 0.000034050 0.000112491 -0.000032758 9 1 0.000052609 -0.000270808 0.000573333 10 1 -0.000067900 -0.000089254 -0.000034203 11 1 0.000231820 0.000129702 0.000549809 12 1 0.000231820 0.000129702 -0.000549809 13 1 -0.000067900 -0.000089254 0.000034203 14 1 -0.000079684 0.000047255 0.000101613 15 1 0.000052609 -0.000270808 -0.000573333 16 1 0.000034050 0.000112491 0.000032758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129777 RMS 0.000420571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747202 RMS 0.000225042 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-03 DEPred=-2.69D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5475D-01 Trust test= 9.53D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01257 0.02420 0.02458 0.03457 Eigenvalues --- 0.03570 0.03719 0.03990 0.04496 0.04497 Eigenvalues --- 0.04825 0.04844 0.05528 0.06355 0.06946 Eigenvalues --- 0.07035 0.07217 0.07710 0.07762 0.07960 Eigenvalues --- 0.08612 0.09018 0.09182 0.11274 0.14593 Eigenvalues --- 0.15128 0.15362 0.19761 0.33363 0.33698 Eigenvalues --- 0.36338 0.36430 0.36668 0.36695 0.36741 Eigenvalues --- 0.36741 0.36741 0.36919 0.40433 0.46179 Eigenvalues --- 0.47806 0.50264 RFO step: Lambda=-5.35683660D-05 EMin= 6.13868799D-03 Quartic linear search produced a step of 0.00093. Iteration 1 RMS(Cart)= 0.00317029 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63674 -0.00075 0.00002 -0.00131 -0.00129 2.63545 R2 2.63653 -0.00072 0.00002 -0.00126 -0.00124 2.63529 R3 2.06173 0.00007 0.00003 0.00043 0.00046 2.06219 R4 4.11847 0.00053 0.00007 0.00897 0.00904 4.12751 R5 2.05414 -0.00001 0.00002 0.00017 0.00019 2.05433 R6 2.05474 -0.00015 0.00002 -0.00020 -0.00018 2.05456 R7 4.11917 0.00055 0.00007 0.00939 0.00946 4.12863 R8 2.05415 -0.00002 0.00002 0.00016 0.00018 2.05433 R9 2.05474 -0.00015 0.00002 -0.00019 -0.00017 2.05457 R10 2.63653 -0.00072 0.00002 -0.00126 -0.00124 2.63529 R11 2.05474 -0.00015 0.00002 -0.00019 -0.00017 2.05457 R12 2.05415 -0.00002 0.00002 0.00016 0.00018 2.05433 R13 2.63674 -0.00075 0.00002 -0.00131 -0.00129 2.63545 R14 2.06173 0.00007 0.00003 0.00043 0.00046 2.06219 R15 2.05474 -0.00015 0.00002 -0.00020 -0.00018 2.05456 R16 2.05414 -0.00001 0.00002 0.00017 0.00019 2.05433 R17 4.18714 0.00016 0.00004 0.00660 0.00664 4.19377 R18 4.18647 0.00017 0.00004 0.00693 0.00697 4.19344 A1 2.12644 0.00041 0.00000 0.00173 0.00173 2.12817 A2 2.04478 -0.00018 -0.00001 -0.00023 -0.00024 2.04455 A3 2.04469 -0.00016 -0.00001 -0.00013 -0.00013 2.04456 A4 1.81616 -0.00013 0.00001 -0.00200 -0.00199 1.81418 A5 2.07167 0.00016 0.00000 0.00093 0.00093 2.07259 A6 2.08931 -0.00015 0.00000 -0.00134 -0.00134 2.08797 A7 1.58751 -0.00009 -0.00001 -0.00058 -0.00059 1.58693 A8 1.77327 0.00035 0.00001 0.00535 0.00536 1.77863 A9 1.99543 -0.00006 -0.00001 -0.00098 -0.00099 1.99444 A10 1.81605 -0.00014 0.00001 -0.00209 -0.00207 1.81397 A11 2.07173 0.00016 0.00000 0.00099 0.00098 2.07271 A12 2.08939 -0.00015 0.00000 -0.00134 -0.00134 2.08805 A13 1.58718 -0.00009 -0.00001 -0.00060 -0.00061 1.58657 A14 1.77365 0.00034 0.00001 0.00515 0.00516 1.77881 A15 1.99531 -0.00006 -0.00001 -0.00086 -0.00087 1.99445 A16 1.81605 -0.00014 0.00001 -0.00209 -0.00207 1.81397 A17 1.77365 0.00034 0.00001 0.00515 0.00516 1.77881 A18 1.58718 -0.00009 -0.00001 -0.00060 -0.00061 1.58657 A19 2.08939 -0.00015 0.00000 -0.00134 -0.00134 2.08805 A20 2.07173 0.00016 0.00000 0.00099 0.00098 2.07271 A21 1.99531 -0.00006 -0.00001 -0.00086 -0.00087 1.99445 A22 2.12644 0.00041 0.00000 0.00173 0.00173 2.12817 A23 2.04469 -0.00016 -0.00001 -0.00013 -0.00013 2.04456 A24 2.04478 -0.00018 -0.00001 -0.00023 -0.00024 2.04455 A25 1.81616 -0.00013 0.00001 -0.00200 -0.00199 1.81418 A26 1.77327 0.00035 0.00001 0.00535 0.00536 1.77863 A27 1.58751 -0.00009 -0.00001 -0.00058 -0.00059 1.58693 A28 2.08931 -0.00015 0.00000 -0.00134 -0.00134 2.08797 A29 2.07167 0.00016 0.00000 0.00093 0.00093 2.07259 A30 1.99543 -0.00006 -0.00001 -0.00098 -0.00099 1.99444 A31 1.55408 0.00009 0.00001 0.00058 0.00059 1.55467 A32 1.55441 0.00009 0.00001 0.00060 0.00061 1.55502 A33 1.55441 0.00009 0.00001 0.00060 0.00061 1.55502 A34 1.55408 0.00009 0.00001 0.00058 0.00059 1.55467 D1 1.10392 0.00005 -0.00003 0.00337 0.00334 1.10726 D2 -0.62425 0.00018 -0.00002 0.00493 0.00491 -0.61935 D3 3.06620 0.00031 -0.00001 0.00797 0.00797 3.07417 D4 -1.64072 -0.00010 0.00000 -0.00045 -0.00045 -1.64117 D5 2.91430 0.00003 0.00000 0.00111 0.00111 2.91541 D6 0.32157 0.00016 0.00002 0.00415 0.00417 0.32574 D7 -1.10386 -0.00004 0.00003 -0.00333 -0.00330 -1.10716 D8 0.62387 -0.00018 0.00002 -0.00495 -0.00492 0.61894 D9 -3.06657 -0.00029 0.00001 -0.00762 -0.00761 -3.07419 D10 1.64079 0.00010 0.00000 0.00047 0.00047 1.64127 D11 -2.91466 -0.00004 0.00000 -0.00115 -0.00115 -2.91581 D12 -0.32192 -0.00014 -0.00002 -0.00382 -0.00384 -0.32576 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.18091 -0.00007 0.00001 0.00005 0.00006 2.18097 D15 -2.09355 -0.00012 0.00000 -0.00047 -0.00047 -2.09402 D16 2.09355 0.00012 0.00000 0.00047 0.00047 2.09402 D17 -2.00873 0.00005 0.00001 0.00053 0.00053 -2.00819 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.18091 0.00007 -0.00001 -0.00005 -0.00006 -2.18097 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00873 -0.00005 -0.00001 -0.00053 -0.00053 2.00819 D22 1.86097 -0.00018 0.00001 -0.00247 -0.00246 1.85851 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.80111 -0.00033 -0.00001 -0.00551 -0.00552 -1.80663 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.18111 0.00007 -0.00001 0.00008 0.00007 -2.18105 D27 2.09350 0.00012 0.00000 0.00051 0.00051 2.09400 D28 -2.09350 -0.00012 0.00000 -0.00051 -0.00051 -2.09400 D29 2.00858 -0.00004 -0.00001 -0.00043 -0.00044 2.00814 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.18111 -0.00007 0.00001 -0.00008 -0.00007 2.18105 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00858 0.00004 0.00001 0.00043 0.00044 -2.00814 D34 -1.86065 0.00019 -0.00001 0.00258 0.00257 -1.85809 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80136 0.00032 0.00001 0.00530 0.00530 1.80666 D37 1.10386 0.00004 -0.00003 0.00333 0.00330 1.10716 D38 -1.64079 -0.00010 0.00000 -0.00047 -0.00047 -1.64127 D39 3.06657 0.00029 -0.00001 0.00762 0.00761 3.07419 D40 0.32192 0.00014 0.00002 0.00382 0.00384 0.32576 D41 -0.62387 0.00018 -0.00002 0.00495 0.00492 -0.61894 D42 2.91466 0.00004 0.00000 0.00115 0.00115 2.91581 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.86065 -0.00019 0.00001 -0.00258 -0.00257 1.85809 D45 -1.80136 -0.00032 -0.00001 -0.00530 -0.00530 -1.80666 D46 -1.10392 -0.00005 0.00003 -0.00337 -0.00334 -1.10726 D47 -3.06620 -0.00031 0.00001 -0.00797 -0.00797 -3.07417 D48 0.62425 -0.00018 0.00002 -0.00493 -0.00491 0.61935 D49 1.64072 0.00010 0.00000 0.00045 0.00045 1.64117 D50 -0.32157 -0.00016 -0.00002 -0.00415 -0.00417 -0.32574 D51 -2.91430 -0.00003 0.00000 -0.00111 -0.00111 -2.91541 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.86097 0.00018 -0.00001 0.00247 0.00246 -1.85851 D54 1.80111 0.00033 0.00001 0.00551 0.00552 1.80663 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.015256 0.001800 NO RMS Displacement 0.003171 0.001200 NO Predicted change in Energy=-2.680794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369071 0.181338 1.428174 2 6 0 0.695924 1.016681 1.092091 3 6 0 -0.379386 -1.172129 1.092389 4 6 0 -0.379386 -1.172129 -1.092389 5 6 0 -0.369071 0.181338 -1.428174 6 6 0 0.695924 1.016681 -1.092091 7 1 0 -1.334146 0.655470 1.614419 8 1 0 1.704363 0.611048 1.109625 9 1 0 0.637485 2.078906 1.316432 10 1 0 0.558004 -1.722406 1.109536 11 1 0 -1.255792 -1.775098 1.316920 12 1 0 -1.255792 -1.775098 -1.316920 13 1 0 0.558004 -1.722406 -1.109536 14 1 0 -1.334146 0.655470 -1.614419 15 1 0 0.637485 2.078906 -1.316432 16 1 0 1.704363 0.611048 -1.109625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394620 0.000000 3 C 1.394536 2.438685 0.000000 4 C 2.860982 3.274009 2.184778 0.000000 5 C 2.856349 2.860726 2.860982 1.394536 0.000000 6 C 2.860726 2.184183 3.274009 2.438685 1.394620 7 H 1.091265 2.127084 2.127017 3.402719 3.227003 8 H 2.141320 1.087104 2.742632 3.517186 3.305179 9 H 2.150908 1.087228 3.413715 4.172011 3.485223 10 H 2.141317 2.742613 1.087106 2.455602 3.305100 11 H 2.150882 3.413762 1.087231 2.633710 3.485607 12 H 3.485607 4.172117 2.633710 1.087231 2.150882 13 H 3.305100 3.516928 2.455602 1.087106 2.141317 14 H 3.227003 3.402478 3.402719 2.127017 1.091265 15 H 3.485223 2.633006 4.172011 3.413715 2.150908 16 H 3.305179 2.455411 3.517186 2.742632 2.141320 6 7 8 9 10 6 C 0.000000 7 H 3.402478 0.000000 8 H 2.455411 3.080475 0.000000 9 H 2.633006 2.449958 1.826364 0.000000 10 H 3.516928 3.080492 2.599836 3.807768 0.000000 11 H 4.172117 2.449960 3.807779 4.293931 1.826374 12 H 3.413762 3.808746 4.510469 5.037100 3.029905 13 H 2.742613 4.080988 3.418161 4.510167 2.219073 14 H 2.127084 3.228839 4.081045 3.808331 4.080988 15 H 1.087228 3.808331 3.029618 2.632863 4.510167 16 H 1.087104 4.081045 2.219250 3.029618 3.418161 11 12 13 14 15 11 H 0.000000 12 H 2.633839 0.000000 13 H 3.029905 1.826374 0.000000 14 H 3.808746 2.449960 3.080492 0.000000 15 H 5.037100 4.293931 3.807768 2.449958 0.000000 16 H 4.510469 3.807779 2.599836 3.080475 1.826364 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370211 -0.178380 1.428174 2 6 0 -0.688386 -1.021815 1.092091 3 6 0 0.370211 1.175126 1.092389 4 6 0 0.370211 1.175126 -1.092389 5 6 0 0.370211 -0.178380 -1.428174 6 6 0 -0.688386 -1.021815 -1.092091 7 1 0 1.338872 -0.645143 1.614419 8 1 0 -1.699888 -0.623879 1.109625 9 1 0 -0.621854 -2.083564 1.316432 10 1 0 -0.571345 1.718243 1.109536 11 1 0 1.241996 1.784756 1.316920 12 1 0 1.241996 1.784756 -1.316920 13 1 0 -0.571345 1.718243 -1.109536 14 1 0 1.338872 -0.645143 -1.614419 15 1 0 -0.621854 -2.083564 -1.316432 16 1 0 -1.699888 -0.623879 -1.109625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471904 3.6021044 2.2952819 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5508782838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974901 0.000000 0.000000 0.222639 Ang= 25.73 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543046780 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067571 -0.000021730 -0.000663848 2 6 -0.000088390 -0.000012367 0.000734444 3 6 -0.000025303 0.000084190 0.000653244 4 6 -0.000025303 0.000084190 -0.000653244 5 6 0.000067571 -0.000021730 0.000663848 6 6 -0.000088390 -0.000012367 -0.000734444 7 1 0.000058667 -0.000049240 -0.000079608 8 1 -0.000052094 0.000032765 -0.000140832 9 1 0.000014911 -0.000095978 0.000204502 10 1 -0.000062515 0.000017849 -0.000090637 11 1 0.000087152 0.000044511 0.000196602 12 1 0.000087152 0.000044511 -0.000196602 13 1 -0.000062515 0.000017849 0.000090637 14 1 0.000058667 -0.000049240 0.000079608 15 1 0.000014911 -0.000095978 -0.000204502 16 1 -0.000052094 0.000032765 0.000140832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734444 RMS 0.000256199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357175 RMS 0.000104134 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.46D-05 DEPred=-2.68D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 8.4853D-01 9.5793D-02 Trust test= 1.29D+00 RLast= 3.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01258 0.01980 0.02456 0.02585 Eigenvalues --- 0.03500 0.03570 0.03976 0.04502 0.04505 Eigenvalues --- 0.04835 0.05017 0.05522 0.06379 0.06936 Eigenvalues --- 0.07018 0.07211 0.07724 0.07751 0.07958 Eigenvalues --- 0.08317 0.08624 0.09014 0.11281 0.14627 Eigenvalues --- 0.15146 0.15353 0.19079 0.33372 0.33704 Eigenvalues --- 0.36430 0.36546 0.36695 0.36741 0.36741 Eigenvalues --- 0.36741 0.36847 0.36910 0.40426 0.46176 Eigenvalues --- 0.47825 0.49655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.23121896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91928 -0.91928 Iteration 1 RMS(Cart)= 0.00318279 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 ClnCor: largest displacement from symmetrization is 9.77D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.00023 -0.00118 0.00038 -0.00080 2.63465 R2 2.63529 -0.00023 -0.00114 0.00033 -0.00081 2.63448 R3 2.06219 -0.00009 0.00042 -0.00056 -0.00014 2.06205 R4 4.12751 0.00036 0.00831 0.00405 0.01236 4.13987 R5 2.05433 -0.00006 0.00017 -0.00024 -0.00007 2.05426 R6 2.05456 -0.00005 -0.00017 0.00011 -0.00006 2.05450 R7 4.12863 0.00031 0.00869 0.00266 0.01136 4.13999 R8 2.05433 -0.00007 0.00016 -0.00027 -0.00010 2.05423 R9 2.05457 -0.00005 -0.00016 0.00010 -0.00006 2.05451 R10 2.63529 -0.00023 -0.00114 0.00033 -0.00081 2.63448 R11 2.05457 -0.00005 -0.00016 0.00010 -0.00006 2.05451 R12 2.05433 -0.00007 0.00016 -0.00027 -0.00010 2.05423 R13 2.63545 -0.00023 -0.00118 0.00038 -0.00080 2.63465 R14 2.06219 -0.00009 0.00042 -0.00056 -0.00014 2.06205 R15 2.05456 -0.00005 -0.00017 0.00011 -0.00006 2.05450 R16 2.05433 -0.00006 0.00017 -0.00024 -0.00007 2.05426 R17 4.19377 0.00007 0.00610 -0.00005 0.00605 4.19983 R18 4.19344 0.00008 0.00640 0.00040 0.00681 4.20025 A1 2.12817 0.00027 0.00159 0.00092 0.00250 2.13067 A2 2.04455 -0.00010 -0.00022 0.00004 -0.00019 2.04436 A3 2.04456 -0.00013 -0.00012 -0.00041 -0.00054 2.04402 A4 1.81418 -0.00010 -0.00183 -0.00119 -0.00302 1.81116 A5 2.07259 0.00007 0.00085 -0.00003 0.00082 2.07341 A6 2.08797 -0.00004 -0.00123 0.00073 -0.00050 2.08748 A7 1.58693 -0.00007 -0.00054 -0.00100 -0.00153 1.58539 A8 1.77863 0.00014 0.00492 -0.00045 0.00447 1.78310 A9 1.99444 -0.00001 -0.00091 0.00069 -0.00022 1.99422 A10 1.81397 -0.00009 -0.00191 -0.00092 -0.00282 1.81115 A11 2.07271 0.00007 0.00090 0.00003 0.00092 2.07363 A12 2.08805 -0.00004 -0.00123 0.00054 -0.00070 2.08735 A13 1.58657 -0.00006 -0.00056 -0.00055 -0.00111 1.58546 A14 1.77881 0.00013 0.00474 -0.00053 0.00421 1.78302 A15 1.99445 -0.00001 -0.00080 0.00050 -0.00030 1.99415 A16 1.81397 -0.00009 -0.00191 -0.00092 -0.00282 1.81115 A17 1.77881 0.00013 0.00474 -0.00053 0.00421 1.78302 A18 1.58657 -0.00006 -0.00056 -0.00055 -0.00111 1.58546 A19 2.08805 -0.00004 -0.00123 0.00054 -0.00070 2.08735 A20 2.07271 0.00007 0.00090 0.00003 0.00092 2.07363 A21 1.99445 -0.00001 -0.00080 0.00050 -0.00030 1.99415 A22 2.12817 0.00027 0.00159 0.00092 0.00250 2.13067 A23 2.04456 -0.00013 -0.00012 -0.00041 -0.00054 2.04402 A24 2.04455 -0.00010 -0.00022 0.00004 -0.00019 2.04436 A25 1.81418 -0.00010 -0.00183 -0.00119 -0.00302 1.81116 A26 1.77863 0.00014 0.00492 -0.00045 0.00447 1.78310 A27 1.58693 -0.00007 -0.00054 -0.00100 -0.00153 1.58539 A28 2.08797 -0.00004 -0.00123 0.00073 -0.00050 2.08748 A29 2.07259 0.00007 0.00085 -0.00003 0.00082 2.07341 A30 1.99444 -0.00001 -0.00091 0.00069 -0.00022 1.99422 A31 1.55467 0.00007 0.00054 0.00100 0.00153 1.55620 A32 1.55502 0.00006 0.00056 0.00055 0.00111 1.55613 A33 1.55502 0.00006 0.00056 0.00055 0.00111 1.55613 A34 1.55467 0.00007 0.00054 0.00100 0.00153 1.55620 D1 1.10726 0.00003 0.00307 0.00165 0.00472 1.11198 D2 -0.61935 0.00015 0.00451 0.00355 0.00806 -0.61128 D3 3.07417 0.00012 0.00733 0.00059 0.00792 3.08209 D4 -1.64117 -0.00005 -0.00042 0.00021 -0.00021 -1.64138 D5 2.91541 0.00007 0.00102 0.00211 0.00313 2.91854 D6 0.32574 0.00004 0.00384 -0.00085 0.00299 0.32873 D7 -1.10716 -0.00004 -0.00303 -0.00178 -0.00482 -1.11198 D8 0.61894 -0.00014 -0.00453 -0.00297 -0.00750 0.61144 D9 -3.07419 -0.00012 -0.00700 -0.00072 -0.00772 -3.08191 D10 1.64127 0.00005 0.00044 -0.00025 0.00019 1.64145 D11 -2.91581 -0.00005 -0.00106 -0.00144 -0.00250 -2.91831 D12 -0.32576 -0.00003 -0.00353 0.00081 -0.00272 -0.32848 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.18097 -0.00002 0.00006 0.00010 0.00015 2.18112 D15 -2.09402 -0.00004 -0.00043 0.00052 0.00008 -2.09394 D16 2.09402 0.00004 0.00043 -0.00052 -0.00008 2.09394 D17 -2.00819 0.00001 0.00049 -0.00042 0.00007 -2.00812 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.18097 0.00002 -0.00006 -0.00010 -0.00015 -2.18112 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00819 -0.00001 -0.00049 0.00042 -0.00007 2.00812 D22 1.85851 -0.00014 -0.00227 -0.00196 -0.00422 1.85429 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.80663 -0.00012 -0.00507 0.00088 -0.00419 -1.81082 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.18105 0.00003 0.00006 0.00004 0.00010 -2.18094 D27 2.09400 0.00004 0.00047 -0.00028 0.00019 2.09419 D28 -2.09400 -0.00004 -0.00047 0.00028 -0.00019 -2.09419 D29 2.00814 -0.00001 -0.00040 0.00032 -0.00009 2.00805 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.18105 -0.00003 -0.00006 -0.00004 -0.00010 2.18094 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00814 0.00001 0.00040 -0.00032 0.00009 -2.00805 D34 -1.85809 0.00012 0.00236 0.00137 0.00373 -1.85436 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80666 0.00012 0.00488 -0.00078 0.00409 1.81075 D37 1.10716 0.00004 0.00303 0.00178 0.00482 1.11198 D38 -1.64127 -0.00005 -0.00044 0.00025 -0.00019 -1.64145 D39 3.07419 0.00012 0.00700 0.00072 0.00772 3.08191 D40 0.32576 0.00003 0.00353 -0.00081 0.00272 0.32848 D41 -0.61894 0.00014 0.00453 0.00297 0.00750 -0.61144 D42 2.91581 0.00005 0.00106 0.00144 0.00250 2.91831 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85809 -0.00012 -0.00236 -0.00137 -0.00373 1.85436 D45 -1.80666 -0.00012 -0.00488 0.00078 -0.00409 -1.81075 D46 -1.10726 -0.00003 -0.00307 -0.00165 -0.00472 -1.11198 D47 -3.07417 -0.00012 -0.00733 -0.00059 -0.00792 -3.08209 D48 0.61935 -0.00015 -0.00451 -0.00355 -0.00806 0.61128 D49 1.64117 0.00005 0.00042 -0.00021 0.00021 1.64138 D50 -0.32574 -0.00004 -0.00384 0.00085 -0.00299 -0.32873 D51 -2.91541 -0.00007 -0.00102 -0.00211 -0.00313 -2.91854 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85851 0.00014 0.00227 0.00196 0.00422 -1.85429 D54 1.80663 0.00012 0.00507 -0.00088 0.00419 1.81082 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.015148 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-1.492048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369382 0.181504 1.427261 2 6 0 0.696097 1.017193 1.095362 3 6 0 -0.379576 -1.172489 1.095394 4 6 0 -0.379576 -1.172489 -1.095394 5 6 0 -0.369382 0.181504 -1.427261 6 6 0 0.696097 1.017193 -1.095362 7 1 0 -1.334692 0.655480 1.612244 8 1 0 1.704485 0.611464 1.111227 9 1 0 0.637897 2.078385 1.324448 10 1 0 0.557730 -1.722838 1.111337 11 1 0 -1.255179 -1.774891 1.324392 12 1 0 -1.255179 -1.774891 -1.324392 13 1 0 0.557730 -1.722838 -1.111337 14 1 0 -1.334692 0.655480 -1.612244 15 1 0 0.637897 2.078385 -1.324448 16 1 0 1.704485 0.611464 -1.111227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394194 0.000000 3 C 1.394108 2.439627 0.000000 4 C 2.863073 3.278901 2.190787 0.000000 5 C 2.854521 2.863083 2.863073 1.394108 0.000000 6 C 2.863083 2.190724 3.278901 2.439627 1.394194 7 H 1.091190 2.126525 2.126230 3.403677 3.224137 8 H 2.141418 1.087067 2.743365 3.520650 3.306011 9 H 2.150195 1.087196 3.414074 4.178405 3.490654 10 H 2.141463 2.743569 1.087052 2.459896 3.306136 11 H 2.150047 3.414040 1.087202 2.642902 3.490517 12 H 3.490517 4.178327 2.642902 1.087202 2.150047 13 H 3.306136 3.520857 2.459896 1.087052 2.141463 14 H 3.224137 3.403831 3.403677 2.126230 1.091190 15 H 3.490654 2.642914 4.178405 3.414074 2.150195 16 H 3.306011 2.459775 3.520650 2.743365 2.141418 6 7 8 9 10 6 C 0.000000 7 H 3.403831 0.000000 8 H 2.459775 3.080512 0.000000 9 H 2.642914 2.449203 1.826179 0.000000 10 H 3.520857 3.080352 2.600772 3.808036 0.000000 11 H 4.178327 2.448650 3.807853 4.293189 1.826127 12 H 3.414040 3.812722 4.515146 5.044584 3.036795 13 H 2.743569 4.081121 3.421082 4.515393 2.222674 14 H 2.126525 3.224487 4.081155 3.813125 4.081121 15 H 1.087196 3.813125 3.036771 2.648896 4.515393 16 H 1.087067 4.081155 2.222453 3.036771 3.421082 11 12 13 14 15 11 H 0.000000 12 H 2.648783 0.000000 13 H 3.036795 1.826127 0.000000 14 H 3.812722 2.448650 3.080352 0.000000 15 H 5.044584 4.293189 3.808036 2.449203 0.000000 16 H 4.515146 3.807853 2.600772 3.080512 1.826179 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411203 0.000014 1.427261 2 6 0 -0.176646 -1.219844 1.095362 3 6 0 -0.176646 1.219783 1.095394 4 6 0 -0.176646 1.219783 -1.095394 5 6 0 0.411203 0.000014 -1.427261 6 6 0 -0.176646 -1.219844 -1.095362 7 1 0 1.486599 0.000220 1.612244 8 1 0 -1.260616 -1.300298 1.111227 9 1 0 0.343489 -2.146653 1.324448 10 1 0 -1.260581 1.300473 1.111337 11 1 0 0.343640 2.146536 1.324392 12 1 0 0.343640 2.146536 -1.324392 13 1 0 -1.260581 1.300473 -1.111337 14 1 0 1.486599 0.000220 -1.612244 15 1 0 0.343489 -2.146653 -1.324448 16 1 0 -1.260616 -1.300298 -1.111227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448193 3.5929541 2.2910775 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4341919466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974904 0.000000 0.000000 -0.222624 Ang= -25.73 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543074196 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107691 -0.000020208 -0.000471122 2 6 -0.000034377 -0.000052980 0.000727200 3 6 0.000005617 -0.000002056 0.000741222 4 6 0.000005617 -0.000002056 -0.000741222 5 6 0.000107691 -0.000020208 0.000471122 6 6 -0.000034377 -0.000052980 -0.000727200 7 1 0.000044085 0.000003925 0.000076557 8 1 -0.000056668 -0.000009999 -0.000117519 9 1 -0.000042414 -0.000011550 -0.000109403 10 1 -0.000010189 0.000055581 -0.000128102 11 1 -0.000013746 0.000037287 -0.000110482 12 1 -0.000013746 0.000037287 0.000110482 13 1 -0.000010189 0.000055581 0.000128102 14 1 0.000044085 0.000003925 -0.000076557 15 1 -0.000042414 -0.000011550 0.000109403 16 1 -0.000056668 -0.000009999 0.000117519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741222 RMS 0.000240524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273262 RMS 0.000063684 Search for a local minimum. Step number 4 out of a maximum of 100 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= -2.74D-05 DEPred=-1.49D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 8.4853D-01 1.0752D-01 Trust test= 1.84D+00 RLast= 3.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00614 0.01261 0.01267 0.02452 0.02503 Eigenvalues --- 0.03491 0.03570 0.03958 0.04505 0.04508 Eigenvalues --- 0.04840 0.05515 0.05587 0.06402 0.06928 Eigenvalues --- 0.07002 0.07083 0.07741 0.07799 0.07958 Eigenvalues --- 0.08647 0.08852 0.09008 0.11283 0.14679 Eigenvalues --- 0.15168 0.15336 0.19004 0.33381 0.33711 Eigenvalues --- 0.36430 0.36505 0.36697 0.36741 0.36741 Eigenvalues --- 0.36741 0.36764 0.36884 0.40407 0.46174 Eigenvalues --- 0.47868 0.49351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.99436521D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71357 0.89401 -0.60758 Iteration 1 RMS(Cart)= 0.00127947 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 -0.00019 -0.00055 0.00000 -0.00055 2.63409 R2 2.63448 -0.00013 -0.00052 0.00005 -0.00047 2.63402 R3 2.06205 -0.00002 0.00032 -0.00031 0.00000 2.06205 R4 4.13987 0.00027 0.00195 0.00470 0.00665 4.14652 R5 2.05426 -0.00005 0.00013 -0.00019 -0.00006 2.05420 R6 2.05450 -0.00003 -0.00009 0.00004 -0.00006 2.05445 R7 4.13999 0.00027 0.00249 0.00409 0.00658 4.14657 R8 2.05423 -0.00004 0.00014 -0.00018 -0.00005 2.05418 R9 2.05451 -0.00003 -0.00009 0.00003 -0.00006 2.05446 R10 2.63448 -0.00013 -0.00052 0.00005 -0.00047 2.63402 R11 2.05451 -0.00003 -0.00009 0.00003 -0.00006 2.05446 R12 2.05423 -0.00004 0.00014 -0.00018 -0.00005 2.05418 R13 2.63465 -0.00019 -0.00055 0.00000 -0.00055 2.63409 R14 2.06205 -0.00002 0.00032 -0.00031 0.00000 2.06205 R15 2.05450 -0.00003 -0.00009 0.00004 -0.00006 2.05445 R16 2.05426 -0.00005 0.00013 -0.00019 -0.00006 2.05420 R17 4.19983 0.00003 0.00230 0.00079 0.00308 4.20291 R18 4.20025 0.00004 0.00228 0.00101 0.00329 4.20353 A1 2.13067 0.00009 0.00033 0.00081 0.00114 2.13181 A2 2.04436 -0.00006 -0.00009 -0.00004 -0.00014 2.04422 A3 2.04402 -0.00001 0.00007 -0.00009 -0.00002 2.04399 A4 1.81116 -0.00003 -0.00034 -0.00094 -0.00128 1.80988 A5 2.07341 0.00002 0.00033 0.00014 0.00047 2.07388 A6 2.08748 0.00001 -0.00067 0.00056 -0.00011 2.08736 A7 1.58539 -0.00006 0.00008 -0.00095 -0.00087 1.58452 A8 1.78310 -0.00003 0.00197 -0.00083 0.00114 1.78424 A9 1.99422 0.00003 -0.00054 0.00075 0.00021 1.99444 A10 1.81115 -0.00003 -0.00045 -0.00083 -0.00127 1.80988 A11 2.07363 0.00001 0.00033 0.00010 0.00043 2.07406 A12 2.08735 0.00002 -0.00062 0.00052 -0.00009 2.08726 A13 1.58546 -0.00006 -0.00005 -0.00075 -0.00080 1.58466 A14 1.78302 -0.00003 0.00193 -0.00086 0.00107 1.78408 A15 1.99415 0.00003 -0.00044 0.00067 0.00023 1.99438 A16 1.81115 -0.00003 -0.00045 -0.00083 -0.00127 1.80988 A17 1.78302 -0.00003 0.00193 -0.00086 0.00107 1.78408 A18 1.58546 -0.00006 -0.00005 -0.00075 -0.00080 1.58466 A19 2.08735 0.00002 -0.00062 0.00052 -0.00009 2.08726 A20 2.07363 0.00001 0.00033 0.00010 0.00043 2.07406 A21 1.99415 0.00003 -0.00044 0.00067 0.00023 1.99438 A22 2.13067 0.00009 0.00033 0.00081 0.00114 2.13181 A23 2.04402 -0.00001 0.00007 -0.00009 -0.00002 2.04399 A24 2.04436 -0.00006 -0.00009 -0.00004 -0.00014 2.04422 A25 1.81116 -0.00003 -0.00034 -0.00094 -0.00128 1.80988 A26 1.78310 -0.00003 0.00197 -0.00083 0.00114 1.78424 A27 1.58539 -0.00006 0.00008 -0.00095 -0.00087 1.58452 A28 2.08748 0.00001 -0.00067 0.00056 -0.00011 2.08736 A29 2.07341 0.00002 0.00033 0.00014 0.00047 2.07388 A30 1.99422 0.00003 -0.00054 0.00075 0.00021 1.99444 A31 1.55620 0.00006 -0.00008 0.00095 0.00087 1.55707 A32 1.55613 0.00006 0.00005 0.00075 0.00080 1.55693 A33 1.55613 0.00006 0.00005 0.00075 0.00080 1.55693 A34 1.55620 0.00006 -0.00008 0.00095 0.00087 1.55707 D1 1.11198 0.00001 0.00068 0.00139 0.00207 1.11405 D2 -0.61128 0.00009 0.00067 0.00303 0.00370 -0.60758 D3 3.08209 -0.00003 0.00257 -0.00006 0.00252 3.08461 D4 -1.64138 -0.00004 -0.00022 -0.00056 -0.00077 -1.64215 D5 2.91854 0.00003 -0.00022 0.00109 0.00086 2.91940 D6 0.32873 -0.00009 0.00168 -0.00200 -0.00032 0.32841 D7 -1.11198 -0.00001 -0.00063 -0.00144 -0.00207 -1.11405 D8 0.61144 -0.00009 -0.00084 -0.00279 -0.00364 0.60781 D9 -3.08191 0.00004 -0.00241 -0.00003 -0.00245 -3.08436 D10 1.64145 0.00004 0.00023 0.00051 0.00075 1.64220 D11 -2.91831 -0.00005 0.00002 -0.00084 -0.00082 -2.91913 D12 -0.32848 0.00008 -0.00155 0.00192 0.00037 -0.32811 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.18112 -0.00001 -0.00001 -0.00016 -0.00017 2.18095 D15 -2.09394 0.00000 -0.00031 0.00028 -0.00003 -2.09398 D16 2.09394 0.00000 0.00031 -0.00028 0.00003 2.09398 D17 -2.00812 -0.00001 0.00030 -0.00044 -0.00014 -2.00826 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.18112 0.00001 0.00001 0.00016 0.00017 -2.18095 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00812 0.00001 -0.00030 0.00044 0.00014 2.00826 D22 1.85429 -0.00006 -0.00029 -0.00161 -0.00190 1.85239 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.81082 0.00005 -0.00215 0.00127 -0.00088 -1.81170 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.18094 0.00000 0.00001 0.00016 0.00018 -2.18076 D27 2.09419 -0.00001 0.00025 -0.00025 0.00001 2.09420 D28 -2.09419 0.00001 -0.00025 0.00025 -0.00001 -2.09420 D29 2.00805 0.00001 -0.00024 0.00041 0.00017 2.00822 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.18094 0.00000 -0.00001 -0.00016 -0.00018 2.18076 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00805 -0.00001 0.00024 -0.00041 -0.00017 -2.00822 D34 -1.85436 0.00007 0.00049 0.00137 0.00186 -1.85250 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.81075 -0.00005 0.00205 -0.00122 0.00083 1.81159 D37 1.11198 0.00001 0.00063 0.00144 0.00207 1.11405 D38 -1.64145 -0.00004 -0.00023 -0.00051 -0.00075 -1.64220 D39 3.08191 -0.00004 0.00241 0.00003 0.00245 3.08436 D40 0.32848 -0.00008 0.00155 -0.00192 -0.00037 0.32811 D41 -0.61144 0.00009 0.00084 0.00279 0.00364 -0.60781 D42 2.91831 0.00005 -0.00002 0.00084 0.00082 2.91913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85436 -0.00007 -0.00049 -0.00137 -0.00186 1.85250 D45 -1.81075 0.00005 -0.00205 0.00122 -0.00083 -1.81159 D46 -1.11198 -0.00001 -0.00068 -0.00139 -0.00207 -1.11405 D47 -3.08209 0.00003 -0.00257 0.00006 -0.00252 -3.08461 D48 0.61128 -0.00009 -0.00067 -0.00303 -0.00370 0.60758 D49 1.64138 0.00004 0.00022 0.00056 0.00077 1.64215 D50 -0.32873 0.00009 -0.00168 0.00200 0.00032 -0.32841 D51 -2.91854 -0.00003 0.00022 -0.00109 -0.00086 -2.91940 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85429 0.00006 0.00029 0.00161 0.00190 -1.85239 D54 1.81082 -0.00005 0.00215 -0.00127 0.00088 1.81170 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005602 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-4.765953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369415 0.181525 1.427217 2 6 0 0.696168 1.017308 1.097122 3 6 0 -0.379615 -1.172651 1.097135 4 6 0 -0.379615 -1.172651 -1.097135 5 6 0 -0.369415 0.181525 -1.427217 6 6 0 0.696168 1.017308 -1.097122 7 1 0 -1.334684 0.655549 1.612304 8 1 0 1.704557 0.611625 1.112043 9 1 0 0.637796 2.078199 1.327413 10 1 0 0.557674 -1.723008 1.112207 11 1 0 -1.255101 -1.774738 1.327262 12 1 0 -1.255101 -1.774738 -1.327262 13 1 0 0.557674 -1.723008 -1.112207 14 1 0 -1.334684 0.655549 -1.612304 15 1 0 0.637796 2.078199 -1.327413 16 1 0 1.704557 0.611625 -1.112043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393902 0.000000 3 C 1.393862 2.439924 0.000000 4 C 2.864655 3.281462 2.194269 0.000000 5 C 2.854433 2.864662 2.864655 1.393862 0.000000 6 C 2.864662 2.194244 3.281462 2.439924 1.393902 7 H 1.091192 2.126180 2.125999 3.405221 3.224147 8 H 2.141420 1.087037 2.743654 3.522482 3.306688 9 H 2.149839 1.087166 3.414115 4.181098 3.492825 10 H 2.141487 2.743855 1.087028 2.462234 3.306873 11 H 2.149743 3.414079 1.087172 2.647014 3.492643 12 H 3.492643 4.180982 2.647014 1.087172 2.149743 13 H 3.306873 3.522733 2.462234 1.087028 2.141487 14 H 3.224147 3.405322 3.405221 2.125999 1.091192 15 H 3.492825 2.647124 4.181098 3.414115 2.149839 16 H 3.306688 2.462079 3.522482 2.743654 2.141420 6 7 8 9 10 6 C 0.000000 7 H 3.405322 0.000000 8 H 2.462079 3.080450 0.000000 9 H 2.647124 2.448627 1.826253 0.000000 10 H 3.522733 3.080364 2.601125 3.808137 0.000000 11 H 4.180982 2.448239 3.807968 4.292806 1.826219 12 H 3.414079 3.814928 4.517135 5.047324 3.039710 13 H 2.743855 4.081851 3.422447 4.517448 2.224415 14 H 2.126180 3.224607 4.081786 3.815304 4.081851 15 H 1.087166 3.815304 3.039697 2.654825 4.517448 16 H 1.087037 4.081786 2.224085 3.039697 3.422447 11 12 13 14 15 11 H 0.000000 12 H 2.654524 0.000000 13 H 3.039710 1.826219 0.000000 14 H 3.814928 2.448239 3.080364 0.000000 15 H 5.047324 4.292806 3.808137 2.448627 0.000000 16 H 4.517135 3.807968 2.601125 3.080450 1.826253 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411244 0.000001 1.427217 2 6 0 -0.176668 -1.219982 1.097122 3 6 0 -0.176668 1.219942 1.097135 4 6 0 -0.176668 1.219942 -1.097135 5 6 0 0.411244 0.000001 -1.427217 6 6 0 -0.176668 -1.219982 -1.097122 7 1 0 1.486624 0.000135 1.612304 8 1 0 -1.260619 -1.300467 1.112043 9 1 0 0.343479 -2.146450 1.327413 10 1 0 -1.260590 1.300658 1.112207 11 1 0 0.343661 2.146356 1.327262 12 1 0 0.343661 2.146356 -1.327262 13 1 0 -1.260590 1.300658 -1.112207 14 1 0 1.486624 0.000135 -1.612304 15 1 0 0.343479 -2.146450 -1.327413 16 1 0 -1.260619 -1.300467 -1.112043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441417 3.5872980 2.2886262 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3696336512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543079155 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021247 0.000005894 -0.000312599 2 6 0.000048052 -0.000014203 0.000649674 3 6 0.000022418 -0.000065109 0.000650367 4 6 0.000022418 -0.000065109 -0.000650367 5 6 0.000021247 0.000005894 0.000312599 6 6 0.000048052 -0.000014203 -0.000649674 7 1 0.000040755 -0.000003571 0.000086875 8 1 -0.000049038 -0.000022752 -0.000129363 9 1 -0.000044693 0.000020709 -0.000202292 10 1 -0.000000251 0.000058646 -0.000139554 11 1 -0.000038490 0.000020385 -0.000198261 12 1 -0.000038490 0.000020385 0.000198261 13 1 -0.000000251 0.000058646 0.000139554 14 1 0.000040755 -0.000003571 -0.000086875 15 1 -0.000044693 0.000020709 0.000202292 16 1 -0.000049038 -0.000022752 0.000129363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650367 RMS 0.000212804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198421 RMS 0.000053154 Search for a local minimum. Step number 5 out of a maximum of 100 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= -4.96D-06 DEPred=-4.77D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7257D-02 Trust test= 1.04D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00614 0.01077 0.01261 0.02450 0.02488 Eigenvalues --- 0.03508 0.03571 0.03950 0.04505 0.04508 Eigenvalues --- 0.04840 0.05513 0.05805 0.06409 0.06765 Eigenvalues --- 0.06925 0.06997 0.07740 0.07769 0.07958 Eigenvalues --- 0.08658 0.08983 0.09658 0.11283 0.14702 Eigenvalues --- 0.15180 0.15328 0.19497 0.33385 0.33715 Eigenvalues --- 0.36368 0.36430 0.36605 0.36699 0.36741 Eigenvalues --- 0.36741 0.36741 0.36891 0.40401 0.46175 Eigenvalues --- 0.47884 0.49988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.46153890D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.79572 -6.65878 -0.11614 0.97920 Iteration 1 RMS(Cart)= 0.00227544 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 ClnCor: largest displacement from symmetrization is 6.07D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 -0.00007 -0.00124 0.00010 -0.00115 2.63295 R2 2.63402 -0.00004 -0.00079 -0.00022 -0.00101 2.63301 R3 2.06205 -0.00002 -0.00030 0.00025 -0.00006 2.06200 R4 4.14652 0.00020 0.01904 0.00137 0.02040 4.16692 R5 2.05420 -0.00004 -0.00046 0.00018 -0.00027 2.05393 R6 2.05445 -0.00002 -0.00010 -0.00020 -0.00030 2.05414 R7 4.14657 0.00020 0.01907 0.00100 0.02007 4.16664 R8 2.05418 -0.00003 -0.00035 0.00009 -0.00026 2.05393 R9 2.05446 -0.00002 -0.00011 -0.00021 -0.00032 2.05413 R10 2.63402 -0.00004 -0.00079 -0.00022 -0.00101 2.63301 R11 2.05446 -0.00002 -0.00011 -0.00021 -0.00032 2.05413 R12 2.05418 -0.00003 -0.00035 0.00009 -0.00026 2.05393 R13 2.63409 -0.00007 -0.00124 0.00010 -0.00115 2.63295 R14 2.06205 -0.00002 -0.00030 0.00025 -0.00006 2.06200 R15 2.05445 -0.00002 -0.00010 -0.00020 -0.00030 2.05414 R16 2.05420 -0.00004 -0.00046 0.00018 -0.00027 2.05393 R17 4.20291 0.00001 0.00616 -0.00045 0.00571 4.20863 R18 4.20353 0.00000 0.00636 -0.00076 0.00561 4.20914 A1 2.13181 0.00001 0.00275 -0.00047 0.00227 2.13408 A2 2.04422 -0.00002 -0.00039 0.00056 0.00017 2.04439 A3 2.04399 0.00001 0.00048 0.00000 0.00049 2.04448 A4 1.80988 -0.00001 -0.00287 -0.00039 -0.00327 1.80661 A5 2.07388 0.00000 0.00108 0.00069 0.00176 2.07564 A6 2.08736 0.00003 0.00109 0.00022 0.00128 2.08864 A7 1.58452 -0.00005 -0.00313 -0.00044 -0.00357 1.58095 A8 1.78424 -0.00008 -0.00250 -0.00059 -0.00309 1.78115 A9 1.99444 0.00003 0.00238 -0.00015 0.00221 1.99664 A10 1.80988 -0.00001 -0.00292 -0.00029 -0.00322 1.80666 A11 2.07406 0.00000 0.00072 0.00070 0.00141 2.07547 A12 2.08726 0.00004 0.00137 0.00009 0.00143 2.08869 A13 1.58466 -0.00005 -0.00309 -0.00043 -0.00352 1.58114 A14 1.78408 -0.00008 -0.00249 -0.00052 -0.00300 1.78108 A15 1.99438 0.00003 0.00245 -0.00013 0.00230 1.99668 A16 1.80988 -0.00001 -0.00292 -0.00029 -0.00322 1.80666 A17 1.78408 -0.00008 -0.00249 -0.00052 -0.00300 1.78108 A18 1.58466 -0.00005 -0.00309 -0.00043 -0.00352 1.58114 A19 2.08726 0.00004 0.00137 0.00009 0.00143 2.08869 A20 2.07406 0.00000 0.00072 0.00070 0.00141 2.07547 A21 1.99438 0.00003 0.00245 -0.00013 0.00230 1.99668 A22 2.13181 0.00001 0.00275 -0.00047 0.00227 2.13408 A23 2.04399 0.00001 0.00048 0.00000 0.00049 2.04448 A24 2.04422 -0.00002 -0.00039 0.00056 0.00017 2.04439 A25 1.80988 -0.00001 -0.00287 -0.00039 -0.00327 1.80661 A26 1.78424 -0.00008 -0.00250 -0.00059 -0.00309 1.78115 A27 1.58452 -0.00005 -0.00313 -0.00044 -0.00357 1.58095 A28 2.08736 0.00003 0.00109 0.00022 0.00128 2.08864 A29 2.07388 0.00000 0.00108 0.00069 0.00176 2.07564 A30 1.99444 0.00003 0.00238 -0.00015 0.00221 1.99664 A31 1.55707 0.00005 0.00313 0.00044 0.00357 1.56064 A32 1.55693 0.00005 0.00309 0.00043 0.00352 1.56045 A33 1.55693 0.00005 0.00309 0.00043 0.00352 1.56045 A34 1.55707 0.00005 0.00313 0.00044 0.00357 1.56064 D1 1.11405 0.00001 0.00462 0.00098 0.00560 1.11965 D2 -0.60758 0.00007 0.00970 0.00151 0.01121 -0.59637 D3 3.08461 -0.00008 -0.00004 0.00006 0.00002 3.08462 D4 -1.64215 -0.00002 -0.00386 0.00070 -0.00316 -1.64531 D5 2.91940 0.00004 0.00121 0.00123 0.00245 2.92185 D6 0.32841 -0.00011 -0.00852 -0.00022 -0.00875 0.31966 D7 -1.11405 -0.00001 -0.00460 -0.00103 -0.00563 -1.11967 D8 0.60781 -0.00007 -0.00978 -0.00148 -0.01126 0.59655 D9 -3.08436 0.00008 -0.00006 -0.00021 -0.00026 -3.08462 D10 1.64220 0.00002 0.00370 -0.00063 0.00307 1.64527 D11 -2.91913 -0.00005 -0.00148 -0.00108 -0.00256 -2.92169 D12 -0.32811 0.00010 0.00825 0.00018 0.00844 -0.31967 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.18095 0.00000 -0.00118 -0.00019 -0.00136 2.17959 D15 -2.09398 0.00001 0.00021 -0.00053 -0.00031 -2.09429 D16 2.09398 -0.00001 -0.00021 0.00053 0.00031 2.09429 D17 -2.00826 -0.00001 -0.00139 0.00033 -0.00105 -2.00931 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.18095 0.00000 0.00118 0.00019 0.00136 -2.17959 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00826 0.00001 0.00139 -0.00033 0.00105 2.00931 D22 1.85239 -0.00003 -0.00494 -0.00059 -0.00554 1.84685 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.81170 0.00011 0.00393 0.00088 0.00481 -1.80689 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.18076 0.00000 0.00088 0.00026 0.00113 -2.17963 D27 2.09420 -0.00002 -0.00059 0.00056 -0.00004 2.09417 D28 -2.09420 0.00002 0.00059 -0.00056 0.00004 -2.09417 D29 2.00822 0.00001 0.00147 -0.00030 0.00117 2.00939 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.18076 0.00000 -0.00088 -0.00026 -0.00113 2.17963 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00822 -0.00001 -0.00147 0.00030 -0.00117 -2.00939 D34 -1.85250 0.00004 0.00504 0.00046 0.00551 -1.84699 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.81159 -0.00011 -0.00389 -0.00079 -0.00468 1.80690 D37 1.11405 0.00001 0.00460 0.00103 0.00563 1.11967 D38 -1.64220 -0.00002 -0.00370 0.00063 -0.00307 -1.64527 D39 3.08436 -0.00008 0.00006 0.00021 0.00026 3.08462 D40 0.32811 -0.00010 -0.00825 -0.00018 -0.00844 0.31967 D41 -0.60781 0.00007 0.00978 0.00148 0.01126 -0.59655 D42 2.91913 0.00005 0.00148 0.00108 0.00256 2.92169 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85250 -0.00004 -0.00504 -0.00046 -0.00551 1.84699 D45 -1.81159 0.00011 0.00389 0.00079 0.00468 -1.80690 D46 -1.11405 -0.00001 -0.00462 -0.00098 -0.00560 -1.11965 D47 -3.08461 0.00008 0.00004 -0.00006 -0.00002 -3.08462 D48 0.60758 -0.00007 -0.00970 -0.00151 -0.01121 0.59637 D49 1.64215 0.00002 0.00386 -0.00070 0.00316 1.64531 D50 -0.32841 0.00011 0.00852 0.00022 0.00875 -0.31966 D51 -2.91940 -0.00004 -0.00121 -0.00123 -0.00245 -2.92185 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85239 0.00003 0.00494 0.00059 0.00554 -1.84685 D54 1.81170 -0.00011 -0.00393 -0.00088 -0.00481 1.80689 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.010200 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-9.468154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369607 0.181595 1.428043 2 6 0 0.696662 1.017286 1.102520 3 6 0 -0.379419 -1.173121 1.102446 4 6 0 -0.379419 -1.173121 -1.102446 5 6 0 -0.369607 0.181595 -1.428043 6 6 0 0.696662 1.017286 -1.102520 7 1 0 -1.334524 0.655686 1.614606 8 1 0 1.704937 0.611584 1.113555 9 1 0 0.637203 2.078666 1.329495 10 1 0 0.557971 -1.723126 1.113691 11 1 0 -1.255841 -1.774762 1.329344 12 1 0 -1.255841 -1.774762 -1.329344 13 1 0 0.557971 -1.723126 -1.113691 14 1 0 -1.334524 0.655686 -1.614606 15 1 0 0.637203 2.078666 -1.329495 16 1 0 1.704937 0.611584 -1.113555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393296 0.000000 3 C 1.393328 2.440457 0.000000 4 C 2.870318 3.289028 2.204892 0.000000 5 C 2.856085 2.870375 2.870318 1.393328 0.000000 6 C 2.870375 2.205039 3.289028 2.440457 1.393296 7 H 1.091162 2.125725 2.125810 3.411617 3.227002 8 H 2.141851 1.086892 2.744055 3.527091 3.308827 9 H 2.149943 1.087006 3.414555 4.185926 3.495219 10 H 2.141770 2.743942 1.086891 2.468293 3.308892 11 H 2.149996 3.414564 1.087000 2.653995 3.495129 12 H 3.495129 4.185900 2.653995 1.087000 2.149996 13 H 3.308892 3.527135 2.468293 1.086891 2.141770 14 H 3.227002 3.411634 3.411617 2.125810 1.091162 15 H 3.495219 2.654196 4.185926 3.414555 2.149943 16 H 3.308827 2.468238 3.527091 2.744055 2.141851 6 7 8 9 10 6 C 0.000000 7 H 3.411634 0.000000 8 H 2.468238 3.080799 0.000000 9 H 2.654196 2.448237 1.827297 0.000000 10 H 3.527135 3.080780 2.601231 3.808736 0.000000 11 H 4.185900 2.448396 3.808860 4.293311 1.827316 12 H 3.414564 3.818392 4.519802 5.049945 3.043189 13 H 2.743942 4.084592 3.424475 4.519851 2.227382 14 H 2.125725 3.229212 4.084499 3.818417 4.084592 15 H 1.087006 3.818417 3.043169 2.658990 4.519851 16 H 1.086892 4.084499 2.227109 3.043169 3.424475 11 12 13 14 15 11 H 0.000000 12 H 2.658689 0.000000 13 H 3.043189 1.827316 0.000000 14 H 3.818392 2.448396 3.080780 0.000000 15 H 5.049945 4.293311 3.808736 2.448237 0.000000 16 H 4.519802 3.808860 2.601231 3.080799 1.827297 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411585 0.000001 1.428043 2 6 0 -0.176949 -1.220219 1.102520 3 6 0 -0.176949 1.220238 1.102446 4 6 0 -0.176949 1.220238 -1.102446 5 6 0 0.411585 0.000001 -1.428043 6 6 0 -0.176949 -1.220219 -1.102520 7 1 0 1.486680 -0.000050 1.614606 8 1 0 -1.260803 -1.300669 1.113555 9 1 0 0.344418 -2.146632 1.329495 10 1 0 -1.260809 1.300562 1.113691 11 1 0 0.344390 2.146679 1.329344 12 1 0 0.344390 2.146679 -1.329344 13 1 0 -1.260809 1.300562 -1.113691 14 1 0 1.486680 -0.000050 -1.614606 15 1 0 0.344418 -2.146632 -1.329495 16 1 0 -1.260803 -1.300669 -1.113555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420974 3.5698421 2.2813037 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1711448253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092006 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013078 0.000011030 0.000030216 2 6 0.000003889 -0.000010017 0.000162504 3 6 0.000020055 0.000011798 0.000137724 4 6 0.000020055 0.000011798 -0.000137724 5 6 -0.000013078 0.000011030 -0.000030216 6 6 0.000003889 -0.000010017 -0.000162504 7 1 0.000013209 -0.000011350 -0.000012078 8 1 -0.000015100 -0.000008210 -0.000069795 9 1 0.000012557 0.000028215 -0.000090719 10 1 -0.000006063 0.000006063 -0.000075937 11 1 -0.000015470 -0.000027529 -0.000084388 12 1 -0.000015470 -0.000027529 0.000084388 13 1 -0.000006063 0.000006063 0.000075937 14 1 0.000013209 -0.000011350 0.000012078 15 1 0.000012557 0.000028215 0.000090719 16 1 -0.000015100 -0.000008210 0.000069795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162504 RMS 0.000056272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059933 RMS 0.000021939 Search for a local minimum. Step number 6 out of a maximum of 100 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= -1.29D-05 DEPred=-9.47D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 8.4853D-01 1.4484D-01 Trust test= 1.36D+00 RLast= 4.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00613 0.00735 0.01264 0.02406 0.02445 Eigenvalues --- 0.03532 0.03574 0.03929 0.04489 0.04494 Eigenvalues --- 0.04533 0.04820 0.05513 0.06201 0.06434 Eigenvalues --- 0.06931 0.07002 0.07753 0.07758 0.07959 Eigenvalues --- 0.08694 0.08960 0.09200 0.11270 0.14767 Eigenvalues --- 0.15214 0.15303 0.19875 0.33394 0.33724 Eigenvalues --- 0.36430 0.36456 0.36645 0.36699 0.36741 Eigenvalues --- 0.36741 0.36741 0.36895 0.40387 0.46181 Eigenvalues --- 0.47911 0.50686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.32399076D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45203 -1.60374 1.34483 -0.16285 -0.03027 Iteration 1 RMS(Cart)= 0.00053288 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000198 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 0.00001 -0.00008 -0.00017 -0.00025 2.63270 R2 2.63301 0.00001 -0.00011 -0.00010 -0.00021 2.63280 R3 2.06200 -0.00002 -0.00004 -0.00003 -0.00008 2.06192 R4 4.16692 0.00003 0.00422 0.00032 0.00454 4.17146 R5 2.05393 -0.00001 -0.00007 -0.00004 -0.00010 2.05382 R6 2.05414 0.00001 -0.00009 0.00003 -0.00006 2.05409 R7 4.16664 0.00002 0.00398 0.00026 0.00423 4.17088 R8 2.05393 -0.00001 -0.00008 -0.00001 -0.00009 2.05384 R9 2.05413 0.00001 -0.00010 0.00005 -0.00005 2.05408 R10 2.63301 0.00001 -0.00011 -0.00010 -0.00021 2.63280 R11 2.05413 0.00001 -0.00010 0.00005 -0.00005 2.05408 R12 2.05393 -0.00001 -0.00008 -0.00001 -0.00009 2.05384 R13 2.63295 0.00001 -0.00008 -0.00017 -0.00025 2.63270 R14 2.06200 -0.00002 -0.00004 -0.00003 -0.00008 2.06192 R15 2.05414 0.00001 -0.00009 0.00003 -0.00006 2.05409 R16 2.05393 -0.00001 -0.00007 -0.00004 -0.00010 2.05382 R17 4.20863 -0.00002 0.00040 -0.00030 0.00010 4.20873 R18 4.20914 -0.00003 0.00027 -0.00055 -0.00028 4.20886 A1 2.13408 -0.00004 0.00025 -0.00009 0.00016 2.13424 A2 2.04439 0.00002 0.00019 -0.00006 0.00013 2.04453 A3 2.04448 0.00001 0.00013 -0.00001 0.00012 2.04461 A4 1.80661 0.00001 -0.00065 0.00008 -0.00057 1.80604 A5 2.07564 -0.00001 0.00045 -0.00010 0.00034 2.07599 A6 2.08864 0.00003 0.00057 0.00025 0.00081 2.08945 A7 1.58095 -0.00001 -0.00093 -0.00015 -0.00108 1.57987 A8 1.78115 -0.00005 -0.00168 -0.00008 -0.00176 1.77940 A9 1.99664 0.00000 0.00068 -0.00010 0.00058 1.99722 A10 1.80666 0.00001 -0.00059 0.00008 -0.00051 1.80615 A11 2.07547 0.00000 0.00035 0.00005 0.00040 2.07587 A12 2.08869 0.00003 0.00058 0.00018 0.00075 2.08944 A13 1.58114 -0.00001 -0.00090 -0.00020 -0.00110 1.58004 A14 1.78108 -0.00005 -0.00162 -0.00007 -0.00169 1.77939 A15 1.99668 0.00000 0.00069 -0.00015 0.00053 1.99721 A16 1.80666 0.00001 -0.00059 0.00008 -0.00051 1.80615 A17 1.78108 -0.00005 -0.00162 -0.00007 -0.00169 1.77939 A18 1.58114 -0.00001 -0.00090 -0.00020 -0.00110 1.58004 A19 2.08869 0.00003 0.00058 0.00018 0.00075 2.08944 A20 2.07547 0.00000 0.00035 0.00005 0.00040 2.07587 A21 1.99668 0.00000 0.00069 -0.00015 0.00053 1.99721 A22 2.13408 -0.00004 0.00025 -0.00009 0.00016 2.13424 A23 2.04448 0.00001 0.00013 -0.00001 0.00012 2.04461 A24 2.04439 0.00002 0.00019 -0.00006 0.00013 2.04453 A25 1.80661 0.00001 -0.00065 0.00008 -0.00057 1.80604 A26 1.78115 -0.00005 -0.00168 -0.00008 -0.00176 1.77940 A27 1.58095 -0.00001 -0.00093 -0.00015 -0.00108 1.57987 A28 2.08864 0.00003 0.00057 0.00025 0.00081 2.08945 A29 2.07564 -0.00001 0.00045 -0.00010 0.00034 2.07599 A30 1.99664 0.00000 0.00068 -0.00010 0.00058 1.99722 A31 1.56064 0.00001 0.00093 0.00015 0.00108 1.56172 A32 1.56045 0.00001 0.00090 0.00020 0.00110 1.56155 A33 1.56045 0.00001 0.00090 0.00020 0.00110 1.56155 A34 1.56064 0.00001 0.00093 0.00015 0.00108 1.56172 D1 1.11965 0.00000 0.00117 -0.00012 0.00105 1.12070 D2 -0.59637 0.00001 0.00251 0.00005 0.00256 -0.59381 D3 3.08462 -0.00004 -0.00112 -0.00003 -0.00116 3.08346 D4 -1.64531 0.00001 -0.00059 0.00036 -0.00023 -1.64554 D5 2.92185 0.00003 0.00075 0.00053 0.00128 2.92313 D6 0.31966 -0.00003 -0.00288 0.00045 -0.00244 0.31722 D7 -1.11967 0.00000 -0.00119 0.00011 -0.00108 -1.12075 D8 0.59655 -0.00001 -0.00250 -0.00006 -0.00256 0.59399 D9 -3.08462 0.00003 0.00098 0.00006 0.00104 -3.08358 D10 1.64527 -0.00001 0.00058 -0.00037 0.00020 1.64547 D11 -2.92169 -0.00002 -0.00073 -0.00054 -0.00128 -2.92297 D12 -0.31967 0.00002 0.00275 -0.00043 0.00232 -0.31735 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17959 0.00002 -0.00039 0.00028 -0.00011 2.17948 D15 -2.09429 0.00001 -0.00010 0.00013 0.00003 -2.09426 D16 2.09429 -0.00001 0.00010 -0.00013 -0.00003 2.09426 D17 -2.00931 0.00001 -0.00029 0.00014 -0.00014 -2.00945 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17959 -0.00002 0.00039 -0.00028 0.00011 -2.17948 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00931 -0.00001 0.00029 -0.00014 0.00014 2.00945 D22 1.84685 0.00000 -0.00121 -0.00002 -0.00122 1.84563 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.80689 0.00006 0.00221 0.00017 0.00238 -1.80451 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17963 -0.00001 0.00033 -0.00020 0.00012 -2.17951 D27 2.09417 -0.00001 0.00002 0.00001 0.00003 2.09419 D28 -2.09417 0.00001 -0.00002 -0.00001 -0.00003 -2.09419 D29 2.00939 -0.00001 0.00031 -0.00021 0.00010 2.00948 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.17963 0.00001 -0.00033 0.00020 -0.00012 2.17951 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00939 0.00001 -0.00031 0.00021 -0.00010 -2.00948 D34 -1.84699 -0.00001 0.00115 0.00001 0.00116 -1.84583 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80690 -0.00006 -0.00213 -0.00019 -0.00232 1.80458 D37 1.11967 0.00000 0.00119 -0.00011 0.00108 1.12075 D38 -1.64527 0.00001 -0.00058 0.00037 -0.00020 -1.64547 D39 3.08462 -0.00003 -0.00098 -0.00006 -0.00104 3.08358 D40 0.31967 -0.00002 -0.00275 0.00043 -0.00232 0.31735 D41 -0.59655 0.00001 0.00250 0.00006 0.00256 -0.59399 D42 2.92169 0.00002 0.00073 0.00054 0.00128 2.92297 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84699 0.00001 -0.00115 -0.00001 -0.00116 1.84583 D45 -1.80690 0.00006 0.00213 0.00019 0.00232 -1.80458 D46 -1.11965 0.00000 -0.00117 0.00012 -0.00105 -1.12070 D47 -3.08462 0.00004 0.00112 0.00003 0.00116 -3.08346 D48 0.59637 -0.00001 -0.00251 -0.00005 -0.00256 0.59381 D49 1.64531 -0.00001 0.00059 -0.00036 0.00023 1.64554 D50 -0.31966 0.00003 0.00288 -0.00045 0.00244 -0.31722 D51 -2.92185 -0.00003 -0.00075 -0.00053 -0.00128 -2.92313 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84685 0.00000 0.00121 0.00002 0.00122 -1.84563 D54 1.80689 -0.00006 -0.00221 -0.00017 -0.00238 1.80451 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002272 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-5.602635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369739 0.181665 1.428443 2 6 0 0.696721 1.017207 1.103722 3 6 0 -0.379305 -1.173110 1.103566 4 6 0 -0.379305 -1.173110 -1.103566 5 6 0 -0.369739 0.181665 -1.428443 6 6 0 0.696721 1.017207 -1.103722 7 1 0 -1.334630 0.655731 1.614976 8 1 0 1.704872 0.611313 1.113582 9 1 0 0.637308 2.078958 1.328824 10 1 0 0.558138 -1.722952 1.113616 11 1 0 -1.255985 -1.775004 1.328659 12 1 0 -1.255985 -1.775004 -1.328659 13 1 0 0.558138 -1.722952 -1.113616 14 1 0 -1.334630 0.655731 -1.614976 15 1 0 0.637308 2.078958 -1.328824 16 1 0 1.704872 0.611313 -1.113582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393165 0.000000 3 C 1.393217 2.440353 0.000000 4 C 2.871685 3.290508 2.207132 0.000000 5 C 2.856885 2.871815 2.871685 1.393217 0.000000 6 C 2.871815 2.207443 3.290508 2.440353 1.393165 7 H 1.091122 2.125661 2.125757 3.412883 3.227715 8 H 2.141902 1.086837 2.743731 3.527564 3.309153 9 H 2.150299 1.086976 3.414702 4.186403 3.495194 10 H 2.141878 2.743679 1.086843 2.469216 3.309167 11 H 2.150336 3.414688 1.086973 2.654536 3.495081 12 H 3.495081 4.186404 2.654536 1.086973 2.150336 13 H 3.309167 3.527643 2.469216 1.086843 2.141878 14 H 3.227715 3.412970 3.412883 2.125757 1.091122 15 H 3.495194 2.654830 4.186403 3.414702 2.150299 16 H 3.309153 2.469322 3.527564 2.743731 2.141902 6 7 8 9 10 6 C 0.000000 7 H 3.412970 0.000000 8 H 2.469322 3.080899 0.000000 9 H 2.654830 2.448673 1.827568 0.000000 10 H 3.527643 3.080920 2.600729 3.808819 0.000000 11 H 4.186404 2.448802 3.808863 4.293900 1.827566 12 H 3.414688 3.818329 4.519482 5.049732 3.042772 13 H 2.743679 4.084840 3.424063 4.519547 2.227233 14 H 2.125661 3.229951 4.084797 3.818386 4.084840 15 H 1.086976 3.818386 3.042864 2.657647 4.519547 16 H 1.086837 4.084797 2.227164 3.042864 3.424063 11 12 13 14 15 11 H 0.000000 12 H 2.657318 0.000000 13 H 3.042772 1.827566 0.000000 14 H 3.818329 2.448802 3.080920 0.000000 15 H 5.049732 4.293900 3.808819 2.448673 0.000000 16 H 4.519482 3.808863 2.600729 3.080899 1.827568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411742 -0.000002 1.428443 2 6 0 -0.177034 -1.220170 1.103722 3 6 0 -0.177034 1.220183 1.103566 4 6 0 -0.177034 1.220183 -1.103566 5 6 0 0.411742 -0.000002 -1.428443 6 6 0 -0.177034 -1.220170 -1.103722 7 1 0 1.486802 -0.000045 1.614976 8 1 0 -1.260861 -1.300388 1.113582 9 1 0 0.344451 -2.146938 1.328824 10 1 0 -1.260870 1.300341 1.113616 11 1 0 0.344429 2.146962 1.328659 12 1 0 0.344429 2.146962 -1.328659 13 1 0 -1.260870 1.300341 -1.113616 14 1 0 1.486802 -0.000045 -1.614976 15 1 0 0.344451 -2.146938 -1.328824 16 1 0 -1.260861 -1.300388 -1.113582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420055 3.5660315 2.2798461 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1325725844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092987 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006732 0.000016003 0.000036484 2 6 -0.000006570 0.000005392 0.000015432 3 6 -0.000002654 -0.000001228 -0.000023394 4 6 -0.000002654 -0.000001228 0.000023394 5 6 -0.000006732 0.000016003 -0.000036484 6 6 -0.000006570 0.000005392 -0.000015432 7 1 -0.000006926 -0.000002173 -0.000016681 8 1 0.000006259 -0.000002339 -0.000031219 9 1 0.000012027 0.000003302 -0.000006823 10 1 0.000000851 -0.000006451 -0.000029365 11 1 0.000003745 -0.000012507 -0.000003048 12 1 0.000003745 -0.000012507 0.000003048 13 1 0.000000851 -0.000006451 0.000029365 14 1 -0.000006926 -0.000002173 0.000016681 15 1 0.000012027 0.000003302 0.000006823 16 1 0.000006259 -0.000002339 0.000031219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036484 RMS 0.000014628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025450 RMS 0.000006954 Search for a local minimum. Step number 7 out of a maximum of 100 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= -9.82D-07 DEPred=-5.60D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00755 0.01265 0.02281 0.02444 Eigenvalues --- 0.02744 0.03572 0.03682 0.03926 0.04481 Eigenvalues --- 0.04493 0.04812 0.05514 0.06085 0.06446 Eigenvalues --- 0.06935 0.07007 0.07764 0.07771 0.07960 Eigenvalues --- 0.08206 0.08702 0.08958 0.11265 0.14775 Eigenvalues --- 0.15218 0.15298 0.19132 0.33394 0.33725 Eigenvalues --- 0.36430 0.36553 0.36701 0.36740 0.36741 Eigenvalues --- 0.36741 0.36857 0.36995 0.40385 0.46183 Eigenvalues --- 0.47917 0.50274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.91486474D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38593 -0.46654 -0.16452 0.36484 -0.11970 Iteration 1 RMS(Cart)= 0.00015092 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000115 ClnCor: largest displacement from symmetrization is 6.07D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 0.00001 0.00004 -0.00003 0.00000 2.63270 R2 2.63280 0.00002 0.00002 0.00002 0.00004 2.63284 R3 2.06192 0.00000 -0.00004 0.00005 0.00000 2.06193 R4 4.17146 0.00000 -0.00004 0.00007 0.00002 4.17149 R5 2.05382 0.00001 -0.00001 0.00003 0.00001 2.05384 R6 2.05409 0.00000 0.00001 -0.00001 0.00000 2.05409 R7 4.17088 -0.00002 -0.00024 -0.00013 -0.00037 4.17050 R8 2.05384 0.00000 -0.00002 0.00002 0.00001 2.05384 R9 2.05408 0.00000 0.00001 -0.00001 0.00001 2.05409 R10 2.63280 0.00002 0.00002 0.00002 0.00004 2.63284 R11 2.05408 0.00000 0.00001 -0.00001 0.00001 2.05409 R12 2.05384 0.00000 -0.00002 0.00002 0.00001 2.05384 R13 2.63270 0.00001 0.00004 -0.00003 0.00000 2.63270 R14 2.06192 0.00000 -0.00004 0.00005 0.00000 2.06193 R15 2.05409 0.00000 0.00001 -0.00001 0.00000 2.05409 R16 2.05382 0.00001 -0.00001 0.00003 0.00001 2.05384 R17 4.20873 -0.00002 -0.00045 -0.00023 -0.00069 4.20804 R18 4.20886 -0.00003 -0.00055 -0.00042 -0.00097 4.20789 A1 2.13424 -0.00002 -0.00010 -0.00001 -0.00011 2.13413 A2 2.04453 0.00001 0.00005 0.00000 0.00005 2.04457 A3 2.04461 0.00000 -0.00005 0.00003 -0.00002 2.04459 A4 1.80604 0.00000 0.00000 0.00000 0.00000 1.80604 A5 2.07599 0.00000 -0.00003 0.00001 -0.00001 2.07598 A6 2.08945 0.00001 0.00018 0.00001 0.00019 2.08965 A7 1.57987 0.00000 -0.00010 -0.00007 -0.00017 1.57970 A8 1.77940 -0.00001 -0.00017 0.00003 -0.00014 1.77925 A9 1.99722 0.00000 -0.00003 0.00000 -0.00003 1.99720 A10 1.80615 0.00001 0.00004 0.00003 0.00007 1.80622 A11 2.07587 0.00000 0.00005 -0.00002 0.00003 2.07590 A12 2.08944 0.00001 0.00012 0.00002 0.00014 2.08958 A13 1.58004 0.00000 -0.00008 -0.00007 -0.00015 1.57990 A14 1.77939 -0.00001 -0.00017 0.00004 -0.00013 1.77926 A15 1.99721 0.00000 -0.00007 0.00000 -0.00007 1.99714 A16 1.80615 0.00001 0.00004 0.00003 0.00007 1.80622 A17 1.77939 -0.00001 -0.00017 0.00004 -0.00013 1.77926 A18 1.58004 0.00000 -0.00008 -0.00007 -0.00015 1.57990 A19 2.08944 0.00001 0.00012 0.00002 0.00014 2.08958 A20 2.07587 0.00000 0.00005 -0.00002 0.00003 2.07590 A21 1.99721 0.00000 -0.00007 0.00000 -0.00007 1.99714 A22 2.13424 -0.00002 -0.00010 -0.00001 -0.00011 2.13413 A23 2.04461 0.00000 -0.00005 0.00003 -0.00002 2.04459 A24 2.04453 0.00001 0.00005 0.00000 0.00005 2.04457 A25 1.80604 0.00000 0.00000 0.00000 0.00000 1.80604 A26 1.77940 -0.00001 -0.00017 0.00003 -0.00014 1.77925 A27 1.57987 0.00000 -0.00010 -0.00007 -0.00017 1.57970 A28 2.08945 0.00001 0.00018 0.00001 0.00019 2.08965 A29 2.07599 0.00000 -0.00003 0.00001 -0.00001 2.07598 A30 1.99722 0.00000 -0.00003 0.00000 -0.00003 1.99720 A31 1.56172 0.00000 0.00010 0.00007 0.00017 1.56190 A32 1.56155 0.00000 0.00008 0.00007 0.00015 1.56170 A33 1.56155 0.00000 0.00008 0.00007 0.00015 1.56170 A34 1.56172 0.00000 0.00010 0.00007 0.00017 1.56190 D1 1.12070 0.00000 0.00001 -0.00003 -0.00002 1.12068 D2 -0.59381 0.00000 0.00014 0.00005 0.00019 -0.59362 D3 3.08346 0.00000 -0.00012 0.00001 -0.00011 3.08335 D4 -1.64554 0.00001 0.00033 -0.00009 0.00024 -1.64530 D5 2.92313 0.00001 0.00046 -0.00001 0.00045 2.92358 D6 0.31722 0.00000 0.00020 -0.00005 0.00015 0.31737 D7 -1.12075 0.00000 -0.00003 0.00002 -0.00001 -1.12077 D8 0.59399 0.00000 -0.00009 -0.00005 -0.00014 0.59385 D9 -3.08358 0.00000 0.00010 -0.00006 0.00003 -3.08354 D10 1.64547 0.00000 -0.00033 0.00007 -0.00026 1.64521 D11 -2.92297 0.00000 -0.00038 0.00000 -0.00039 -2.92336 D12 -0.31735 -0.00001 -0.00020 -0.00001 -0.00021 -0.31757 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17948 0.00001 0.00013 0.00002 0.00015 2.17963 D15 -2.09426 0.00000 0.00005 0.00001 0.00006 -2.09419 D16 2.09426 0.00000 -0.00005 -0.00001 -0.00006 2.09419 D17 -2.00945 0.00000 0.00007 0.00001 0.00008 -2.00937 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17948 -0.00001 -0.00013 -0.00002 -0.00015 -2.17963 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00945 0.00000 -0.00007 -0.00001 -0.00008 2.00937 D22 1.84563 0.00000 -0.00007 -0.00004 -0.00011 1.84552 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.80451 0.00001 0.00024 0.00000 0.00024 -1.80426 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17951 -0.00001 -0.00007 -0.00005 -0.00013 -2.17963 D27 2.09419 0.00000 0.00003 -0.00004 0.00000 2.09419 D28 -2.09419 0.00000 -0.00003 0.00004 0.00000 -2.09419 D29 2.00948 -0.00001 -0.00011 -0.00002 -0.00012 2.00936 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.17951 0.00001 0.00007 0.00005 0.00013 2.17963 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00948 0.00001 0.00011 0.00002 0.00012 -2.00936 D34 -1.84583 -0.00001 -0.00001 0.00001 0.00000 -1.84583 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80458 -0.00001 -0.00023 0.00001 -0.00022 1.80436 D37 1.12075 0.00000 0.00003 -0.00002 0.00001 1.12077 D38 -1.64547 0.00000 0.00033 -0.00007 0.00026 -1.64521 D39 3.08358 0.00000 -0.00010 0.00006 -0.00003 3.08354 D40 0.31735 0.00001 0.00020 0.00001 0.00021 0.31757 D41 -0.59399 0.00000 0.00009 0.00005 0.00014 -0.59385 D42 2.92297 0.00000 0.00038 0.00000 0.00039 2.92336 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84583 0.00001 0.00001 -0.00001 0.00000 1.84583 D45 -1.80458 0.00001 0.00023 -0.00001 0.00022 -1.80436 D46 -1.12070 0.00000 -0.00001 0.00003 0.00002 -1.12068 D47 -3.08346 0.00000 0.00012 -0.00001 0.00011 -3.08335 D48 0.59381 0.00000 -0.00014 -0.00005 -0.00019 0.59362 D49 1.64554 -0.00001 -0.00033 0.00009 -0.00024 1.64530 D50 -0.31722 0.00000 -0.00020 0.00005 -0.00015 -0.31737 D51 -2.92313 -0.00001 -0.00046 0.00001 -0.00045 -2.92358 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84563 0.00000 0.00007 0.00004 0.00011 -1.84552 D54 1.80451 -0.00001 -0.00024 0.00000 -0.00024 1.80426 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-3.801746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 2.2074 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R6 R(2,9) 1.087 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2071 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0868 -DE/DX = 0.0 ! ! R17 R(8,16) 2.2272 -DE/DX = 0.0 ! ! R18 R(10,13) 2.2272 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.2829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1427 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.1473 -DE/DX = 0.0 ! ! A4 A(1,2,6) 103.4785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9454 -DE/DX = 0.0 ! ! A6 A(1,2,9) 119.7169 -DE/DX = 0.0 ! ! A7 A(6,2,8) 90.5198 -DE/DX = 0.0 ! ! A8 A(6,2,9) 101.9519 -DE/DX = 0.0 ! ! A9 A(8,2,9) 114.4324 -DE/DX = 0.0 ! ! A10 A(1,3,4) 103.4846 -DE/DX = 0.0 ! ! A11 A(1,3,10) 118.9384 -DE/DX = 0.0 ! ! A12 A(1,3,11) 119.7162 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5298 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9514 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.432 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4846 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9514 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5298 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7162 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9384 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.432 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2829 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1473 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1427 -DE/DX = 0.0 ! ! A25 A(2,6,5) 103.4785 -DE/DX = 0.0 ! ! A26 A(2,6,15) 101.9519 -DE/DX = 0.0 ! ! A27 A(2,6,16) 90.5198 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7169 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.9454 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4324 -DE/DX = 0.0 ! ! A31 A(2,8,16) 89.4802 -DE/DX = 0.0 ! ! A32 A(3,10,13) 89.4702 -DE/DX = 0.0 ! ! A33 A(4,13,10) 89.4702 -DE/DX = 0.0 ! ! A34 A(6,16,8) 89.4802 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 64.2113 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.023 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 176.6695 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -94.2826 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 167.4831 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 18.1756 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -64.2143 -DE/DX = 0.0 ! ! D8 D(2,1,3,10) 34.0332 -DE/DX = 0.0 ! ! D9 D(2,1,3,11) -176.676 -DE/DX = 0.0 ! ! D10 D(7,1,3,4) 94.2786 -DE/DX = 0.0 ! ! D11 D(7,1,3,10) -167.4738 -DE/DX = 0.0 ! ! D12 D(7,1,3,11) -18.183 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,6,15) 124.8749 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) -119.992 -DE/DX = 0.0 ! ! D16 D(8,2,6,5) 119.992 -DE/DX = 0.0 ! ! D17 D(8,2,6,15) -115.1331 -DE/DX = 0.0 ! ! D18 D(8,2,6,16) 0.0 -DE/DX = 0.0 ! ! D19 D(9,2,6,5) -124.8749 -DE/DX = 0.0 ! ! D20 D(9,2,6,15) 0.0 -DE/DX = 0.0 ! ! D21 D(9,2,6,16) 115.1331 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) 105.7466 -DE/DX = 0.0 ! ! D23 D(6,2,8,16) 0.0 -DE/DX = 0.0 ! ! D24 D(9,2,8,16) -103.3907 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(1,3,4,12) -124.8765 -DE/DX = 0.0 ! ! D27 D(1,3,4,13) 119.9885 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -119.9885 -DE/DX = 0.0 ! ! D29 D(10,3,4,12) 115.135 -DE/DX = 0.0 ! ! D30 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) 124.8765 -DE/DX = 0.0 ! ! D32 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D33 D(11,3,4,13) -115.135 -DE/DX = 0.0 ! ! D34 D(1,3,10,13) -105.7582 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,3,10,13) 103.3949 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2143 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) -94.2786 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 176.676 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 18.183 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) -34.0332 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) 167.4738 -DE/DX = 0.0 ! ! D43 D(3,4,13,10) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,13,10) 105.7582 -DE/DX = 0.0 ! ! D45 D(12,4,13,10) -103.3949 -DE/DX = 0.0 ! ! D46 D(4,5,6,2) -64.2113 -DE/DX = 0.0 ! ! D47 D(4,5,6,15) -176.6695 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) 34.023 -DE/DX = 0.0 ! ! D49 D(14,5,6,2) 94.2826 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) -18.1756 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) -167.4831 -DE/DX = 0.0 ! ! D52 D(2,6,16,8) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,16,8) -105.7466 -DE/DX = 0.0 ! ! D54 D(15,6,16,8) 103.3907 -DE/DX = 0.0 ! ! D55 D(2,8,16,6) 0.0 -DE/DX = 0.0 ! ! D56 D(3,10,13,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369739 0.181665 1.428443 2 6 0 0.696721 1.017207 1.103722 3 6 0 -0.379305 -1.173110 1.103566 4 6 0 -0.379305 -1.173110 -1.103566 5 6 0 -0.369739 0.181665 -1.428443 6 6 0 0.696721 1.017207 -1.103722 7 1 0 -1.334630 0.655731 1.614976 8 1 0 1.704872 0.611313 1.113582 9 1 0 0.637308 2.078958 1.328824 10 1 0 0.558138 -1.722952 1.113616 11 1 0 -1.255985 -1.775004 1.328659 12 1 0 -1.255985 -1.775004 -1.328659 13 1 0 0.558138 -1.722952 -1.113616 14 1 0 -1.334630 0.655731 -1.614976 15 1 0 0.637308 2.078958 -1.328824 16 1 0 1.704872 0.611313 -1.113582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393165 0.000000 3 C 1.393217 2.440353 0.000000 4 C 2.871685 3.290508 2.207132 0.000000 5 C 2.856885 2.871815 2.871685 1.393217 0.000000 6 C 2.871815 2.207443 3.290508 2.440353 1.393165 7 H 1.091122 2.125661 2.125757 3.412883 3.227715 8 H 2.141902 1.086837 2.743731 3.527564 3.309153 9 H 2.150299 1.086976 3.414702 4.186403 3.495194 10 H 2.141878 2.743679 1.086843 2.469216 3.309167 11 H 2.150336 3.414688 1.086973 2.654536 3.495081 12 H 3.495081 4.186404 2.654536 1.086973 2.150336 13 H 3.309167 3.527643 2.469216 1.086843 2.141878 14 H 3.227715 3.412970 3.412883 2.125757 1.091122 15 H 3.495194 2.654830 4.186403 3.414702 2.150299 16 H 3.309153 2.469322 3.527564 2.743731 2.141902 6 7 8 9 10 6 C 0.000000 7 H 3.412970 0.000000 8 H 2.469322 3.080899 0.000000 9 H 2.654830 2.448673 1.827568 0.000000 10 H 3.527643 3.080920 2.600729 3.808819 0.000000 11 H 4.186404 2.448802 3.808863 4.293900 1.827566 12 H 3.414688 3.818329 4.519482 5.049732 3.042772 13 H 2.743679 4.084840 3.424063 4.519547 2.227233 14 H 2.125661 3.229951 4.084797 3.818386 4.084840 15 H 1.086976 3.818386 3.042864 2.657647 4.519547 16 H 1.086837 4.084797 2.227164 3.042864 3.424063 11 12 13 14 15 11 H 0.000000 12 H 2.657318 0.000000 13 H 3.042772 1.827566 0.000000 14 H 3.818329 2.448802 3.080920 0.000000 15 H 5.049732 4.293900 3.808819 2.448673 0.000000 16 H 4.519482 3.808863 2.600729 3.080899 1.827568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411742 -0.000002 1.428443 2 6 0 -0.177034 -1.220170 1.103722 3 6 0 -0.177034 1.220183 1.103566 4 6 0 -0.177034 1.220183 -1.103566 5 6 0 0.411742 -0.000002 -1.428443 6 6 0 -0.177034 -1.220170 -1.103722 7 1 0 1.486802 -0.000045 1.614976 8 1 0 -1.260861 -1.300388 1.113582 9 1 0 0.344451 -2.146938 1.328824 10 1 0 -1.260870 1.300341 1.113616 11 1 0 0.344429 2.146962 1.328659 12 1 0 0.344429 2.146962 -1.328659 13 1 0 -1.260870 1.300341 -1.113616 14 1 0 1.486802 -0.000045 -1.614976 15 1 0 0.344451 -2.146938 -1.328824 16 1 0 -1.260861 -1.300388 -1.113582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420055 3.5660315 2.2798461 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75760 -0.68435 -0.63892 Alpha occ. eigenvalues -- -0.56255 -0.52547 -0.47613 -0.44915 -0.43517 Alpha occ. eigenvalues -- -0.39889 -0.37906 -0.36754 -0.35437 -0.34032 Alpha occ. eigenvalues -- -0.33401 -0.22859 -0.21280 Alpha virt. eigenvalues -- 0.00182 0.00829 0.09663 0.11584 0.12932 Alpha virt. eigenvalues -- 0.13490 0.14028 0.17731 0.18747 0.19104 Alpha virt. eigenvalues -- 0.19576 0.23226 0.23463 0.26880 0.32847 Alpha virt. eigenvalues -- 0.36266 0.40852 0.48512 0.49952 0.54636 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58264 0.60933 0.62012 Alpha virt. eigenvalues -- 0.64534 0.64812 0.67154 0.70479 0.72795 Alpha virt. eigenvalues -- 0.78205 0.79574 0.83963 0.85410 0.87105 Alpha virt. eigenvalues -- 0.87697 0.88170 0.89976 0.91137 0.92632 Alpha virt. eigenvalues -- 0.94162 0.95469 0.98039 1.01392 1.09274 Alpha virt. eigenvalues -- 1.13650 1.21512 1.21871 1.27813 1.42534 Alpha virt. eigenvalues -- 1.52995 1.53094 1.53242 1.60705 1.64499 Alpha virt. eigenvalues -- 1.73592 1.78220 1.81256 1.86675 1.89346 Alpha virt. eigenvalues -- 1.96339 2.01949 2.05460 2.05817 2.06366 Alpha virt. eigenvalues -- 2.07081 2.13680 2.17982 2.25895 2.25997 Alpha virt. eigenvalues -- 2.30120 2.31348 2.35469 2.50927 2.51918 Alpha virt. eigenvalues -- 2.56665 2.58143 2.76022 2.81144 2.85109 Alpha virt. eigenvalues -- 2.89344 4.11770 4.27093 4.29061 4.38713 Alpha virt. eigenvalues -- 4.42737 4.53565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723681 0.566627 0.566516 -0.023295 -0.041542 -0.023281 2 C 0.566627 5.092507 -0.042826 -0.021172 -0.023281 0.107610 3 C 0.566516 -0.042826 5.092534 0.107738 -0.023295 -0.021172 4 C -0.023295 -0.021172 0.107738 5.092534 0.566516 -0.042826 5 C -0.041542 -0.023281 -0.023295 0.566516 4.723681 0.566627 6 C -0.023281 0.107610 -0.021172 -0.042826 0.566627 5.092507 7 H 0.377106 -0.054241 -0.054242 0.000339 -0.001127 0.000339 8 H -0.035406 0.370460 -0.008937 0.001180 -0.001340 -0.013068 9 H -0.025874 0.364836 0.005212 0.000206 0.000374 -0.007166 10 H -0.035404 -0.008937 0.370456 -0.013076 -0.001339 0.001180 11 H -0.025876 0.005212 0.364836 -0.007179 0.000374 0.000207 12 H 0.000374 0.000207 -0.007179 0.364836 -0.025876 0.005212 13 H -0.001339 0.001180 -0.013076 0.370456 -0.035404 -0.008937 14 H -0.001127 0.000339 0.000339 -0.054242 0.377106 -0.054241 15 H 0.000374 -0.007166 0.000206 0.005212 -0.025874 0.364836 16 H -0.001340 -0.013068 0.001180 -0.008937 -0.035406 0.370460 7 8 9 10 11 12 1 C 0.377106 -0.035406 -0.025874 -0.035404 -0.025876 0.000374 2 C -0.054241 0.370460 0.364836 -0.008937 0.005212 0.000207 3 C -0.054242 -0.008937 0.005212 0.370456 0.364836 -0.007179 4 C 0.000339 0.001180 0.000206 -0.013076 -0.007179 0.364836 5 C -0.001127 -0.001340 0.000374 -0.001339 0.000374 -0.025876 6 C 0.000339 -0.013068 -0.007166 0.001180 0.000207 0.005212 7 H 0.617655 0.005752 -0.007044 0.005752 -0.007042 0.000054 8 H 0.005752 0.575601 -0.041541 0.005000 -0.000054 -0.000008 9 H -0.007044 -0.041541 0.567540 -0.000054 -0.000208 -0.000002 10 H 0.005752 0.005000 -0.000054 0.575599 -0.041534 0.000859 11 H -0.007042 -0.000054 -0.000208 -0.041534 0.567538 -0.001467 12 H 0.000054 -0.000008 -0.000002 0.000859 -0.001467 0.567538 13 H -0.000051 -0.000173 -0.000008 -0.003846 0.000859 -0.041534 14 H -0.000314 -0.000051 0.000054 -0.000051 0.000054 -0.007042 15 H 0.000054 0.000858 -0.001466 -0.000008 -0.000002 -0.000208 16 H -0.000051 -0.003843 0.000858 -0.000173 -0.000008 -0.000054 13 14 15 16 1 C -0.001339 -0.001127 0.000374 -0.001340 2 C 0.001180 0.000339 -0.007166 -0.013068 3 C -0.013076 0.000339 0.000206 0.001180 4 C 0.370456 -0.054242 0.005212 -0.008937 5 C -0.035404 0.377106 -0.025874 -0.035406 6 C -0.008937 -0.054241 0.364836 0.370460 7 H -0.000051 -0.000314 0.000054 -0.000051 8 H -0.000173 -0.000051 0.000858 -0.003843 9 H -0.000008 0.000054 -0.001466 0.000858 10 H -0.003846 -0.000051 -0.000008 -0.000173 11 H 0.000859 0.000054 -0.000002 -0.000008 12 H -0.041534 -0.007042 -0.000208 -0.000054 13 H 0.575599 0.005752 -0.000054 0.005000 14 H 0.005752 0.617655 -0.007044 0.005752 15 H -0.000054 -0.007044 0.567540 -0.041541 16 H 0.005000 0.005752 -0.041541 0.575601 Mulliken charges: 1 1 C -0.020195 2 C -0.338288 3 C -0.338293 4 C -0.338293 5 C -0.020195 6 C -0.338288 7 H 0.117060 8 H 0.145568 9 H 0.144282 10 H 0.145576 11 H 0.144289 12 H 0.144289 13 H 0.145576 14 H 0.117060 15 H 0.144282 16 H 0.145568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096865 2 C -0.048438 3 C -0.048428 4 C -0.048428 5 C 0.096865 6 C -0.048438 Electronic spatial extent (au): = 605.6354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0611 Y= 0.0001 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6105 YY= -35.5704 ZZ= -42.4796 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2763 YY= 2.3164 ZZ= -4.5928 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2151 YYY= -0.0002 ZZZ= 0.0000 XYY= 1.5468 XXY= -0.0003 XXZ= 0.0000 XZZ= 2.5268 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8299 YYYY= -319.1532 ZZZZ= -436.2517 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2636 XXZZ= -79.0267 YYZZ= -119.4918 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0010 N-N= 2.251325725844D+02 E-N=-9.924127817559D+02 KE= 2.321694652699D+02 Symmetry A' KE= 1.160496594771D+02 Symmetry A" KE= 1.161198057928D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|ML4111|12-Ma r-2014|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,-0.3697385606,0.181665293,1.4284425145|C,0.6967213692,1.0 172066078,1.1037217304|C,-0.3793052097,-1.1731101136,1.1035660431|C,-0 .3793052097,-1.1731101136,-1.1035660431|C,-0.3697385606,0.181665293,-1 .4284425145|C,0.6967213692,1.0172066078,-1.1037217304|H,-1.3346298894, 0.6557309852,1.6149755439|H,1.7048717846,0.6113130312,1.1135818443|H,0 .6373081224,2.0789581938,1.3288235471|H,0.5581384542,-1.7229523137,1.1 136164687|H,-1.2559850584,-1.7750036656,1.3286589225|H,-1.2559850584,- 1.7750036656,-1.3286589225|H,0.5581384542,-1.7229523137,-1.1136164687| H,-1.3346298894,0.6557309852,-1.6149755439|H,0.6373081224,2.0789581938 ,-1.3288235471|H,1.7048717846,0.6113130312,-1.1135818443||Version=EM64 W-G09RevD.01|State=1-A'|HF=-234.543093|RMSD=8.876e-009|RMSF=1.463e-005 |Dipole=0.0215449,-0.0106338,0.|Quadrupole=1.6982825,1.7163353,-3.4146 178,0.0118567,0.,0.|PG=CS [X(C6H10)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:49:05 2014. 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=-5,116=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: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3697385606,0.181665293,1.4284425145 C,0,0.6967213692,1.0172066078,1.1037217304 C,0,-0.3793052097,-1.1731101136,1.1035660431 C,0,-0.3793052097,-1.1731101136,-1.1035660431 C,0,-0.3697385606,0.181665293,-1.4284425145 C,0,0.6967213692,1.0172066078,-1.1037217304 H,0,-1.3346298894,0.6557309852,1.6149755439 H,0,1.7048717846,0.6113130312,1.1135818443 H,0,0.6373081224,2.0789581938,1.3288235471 H,0,0.5581384542,-1.7229523137,1.1136164687 H,0,-1.2559850584,-1.7750036656,1.3286589225 H,0,-1.2559850584,-1.7750036656,-1.3286589225 H,0,0.5581384542,-1.7229523137,-1.1136164687 H,0,-1.3346298894,0.6557309852,-1.6149755439 H,0,0.6373081224,2.0789581938,-1.3288235471 H,0,1.7048717846,0.6113130312,-1.1135818443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(2,6) 2.2074 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0868 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.087 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2071 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.087 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0868 calculate D2E/DX2 analytically ! ! R17 R(8,16) 2.2272 calculate D2E/DX2 analytically ! ! R18 R(10,13) 2.2272 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.2829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1427 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.1473 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 103.4785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9454 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 119.7169 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 90.5198 calculate D2E/DX2 analytically ! ! A8 A(6,2,9) 101.9519 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 114.4324 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 103.4846 calculate D2E/DX2 analytically ! ! A11 A(1,3,10) 118.9384 calculate D2E/DX2 analytically ! ! A12 A(1,3,11) 119.7162 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.5298 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.9514 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.432 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4846 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.9514 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 90.5298 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.7162 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.9384 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.432 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2829 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1473 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1427 calculate D2E/DX2 analytically ! ! A25 A(2,6,5) 103.4785 calculate D2E/DX2 analytically ! ! A26 A(2,6,15) 101.9519 calculate D2E/DX2 analytically ! ! A27 A(2,6,16) 90.5198 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.7169 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.9454 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.4324 calculate D2E/DX2 analytically ! ! A31 A(2,8,16) 89.4802 calculate D2E/DX2 analytically ! ! A32 A(3,10,13) 89.4702 calculate D2E/DX2 analytically ! ! A33 A(4,13,10) 89.4702 calculate D2E/DX2 analytically ! ! A34 A(6,16,8) 89.4802 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 64.2113 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -34.023 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) 176.6695 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) -94.2826 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 167.4831 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,9) 18.1756 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -64.2143 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,10) 34.0332 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,11) -176.676 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,4) 94.2786 calculate D2E/DX2 analytically ! ! D11 D(7,1,3,10) -167.4738 calculate D2E/DX2 analytically ! ! D12 D(7,1,3,11) -18.183 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,15) 124.8749 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,16) -119.992 calculate D2E/DX2 analytically ! ! D16 D(8,2,6,5) 119.992 calculate D2E/DX2 analytically ! ! D17 D(8,2,6,15) -115.1331 calculate D2E/DX2 analytically ! ! D18 D(8,2,6,16) 0.0 calculate D2E/DX2 analytically ! ! D19 D(9,2,6,5) -124.8749 calculate D2E/DX2 analytically ! ! D20 D(9,2,6,15) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,2,6,16) 115.1331 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) 105.7466 calculate D2E/DX2 analytically ! ! D23 D(6,2,8,16) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,2,8,16) -103.3907 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,12) -124.8765 calculate D2E/DX2 analytically ! ! D27 D(1,3,4,13) 119.9885 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) -119.9885 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,12) 115.135 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,5) 124.8765 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,13) -115.135 calculate D2E/DX2 analytically ! ! D34 D(1,3,10,13) -105.7582 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,3,10,13) 103.3949 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.2143 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) -94.2786 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,6) 176.676 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,14) 18.183 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) -34.0332 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,14) 167.4738 calculate D2E/DX2 analytically ! ! D43 D(3,4,13,10) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,13,10) 105.7582 calculate D2E/DX2 analytically ! ! D45 D(12,4,13,10) -103.3949 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,2) -64.2113 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,15) -176.6695 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,16) 34.023 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,2) 94.2826 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,15) -18.1756 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,16) -167.4831 calculate D2E/DX2 analytically ! ! D52 D(2,6,16,8) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,16,8) -105.7466 calculate D2E/DX2 analytically ! ! D54 D(15,6,16,8) 103.3907 calculate D2E/DX2 analytically ! ! D55 D(2,8,16,6) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,10,13,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369739 0.181665 1.428443 2 6 0 0.696721 1.017207 1.103722 3 6 0 -0.379305 -1.173110 1.103566 4 6 0 -0.379305 -1.173110 -1.103566 5 6 0 -0.369739 0.181665 -1.428443 6 6 0 0.696721 1.017207 -1.103722 7 1 0 -1.334630 0.655731 1.614976 8 1 0 1.704872 0.611313 1.113582 9 1 0 0.637308 2.078958 1.328824 10 1 0 0.558138 -1.722952 1.113616 11 1 0 -1.255985 -1.775004 1.328659 12 1 0 -1.255985 -1.775004 -1.328659 13 1 0 0.558138 -1.722952 -1.113616 14 1 0 -1.334630 0.655731 -1.614976 15 1 0 0.637308 2.078958 -1.328824 16 1 0 1.704872 0.611313 -1.113582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393165 0.000000 3 C 1.393217 2.440353 0.000000 4 C 2.871685 3.290508 2.207132 0.000000 5 C 2.856885 2.871815 2.871685 1.393217 0.000000 6 C 2.871815 2.207443 3.290508 2.440353 1.393165 7 H 1.091122 2.125661 2.125757 3.412883 3.227715 8 H 2.141902 1.086837 2.743731 3.527564 3.309153 9 H 2.150299 1.086976 3.414702 4.186403 3.495194 10 H 2.141878 2.743679 1.086843 2.469216 3.309167 11 H 2.150336 3.414688 1.086973 2.654536 3.495081 12 H 3.495081 4.186404 2.654536 1.086973 2.150336 13 H 3.309167 3.527643 2.469216 1.086843 2.141878 14 H 3.227715 3.412970 3.412883 2.125757 1.091122 15 H 3.495194 2.654830 4.186403 3.414702 2.150299 16 H 3.309153 2.469322 3.527564 2.743731 2.141902 6 7 8 9 10 6 C 0.000000 7 H 3.412970 0.000000 8 H 2.469322 3.080899 0.000000 9 H 2.654830 2.448673 1.827568 0.000000 10 H 3.527643 3.080920 2.600729 3.808819 0.000000 11 H 4.186404 2.448802 3.808863 4.293900 1.827566 12 H 3.414688 3.818329 4.519482 5.049732 3.042772 13 H 2.743679 4.084840 3.424063 4.519547 2.227233 14 H 2.125661 3.229951 4.084797 3.818386 4.084840 15 H 1.086976 3.818386 3.042864 2.657647 4.519547 16 H 1.086837 4.084797 2.227164 3.042864 3.424063 11 12 13 14 15 11 H 0.000000 12 H 2.657318 0.000000 13 H 3.042772 1.827566 0.000000 14 H 3.818329 2.448802 3.080920 0.000000 15 H 5.049732 4.293900 3.808819 2.448673 0.000000 16 H 4.519482 3.808863 2.600729 3.080899 1.827568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411742 -0.000002 1.428443 2 6 0 -0.177034 -1.220170 1.103722 3 6 0 -0.177034 1.220183 1.103566 4 6 0 -0.177034 1.220183 -1.103566 5 6 0 0.411742 -0.000002 -1.428443 6 6 0 -0.177034 -1.220170 -1.103722 7 1 0 1.486802 -0.000045 1.614976 8 1 0 -1.260861 -1.300388 1.113582 9 1 0 0.344451 -2.146938 1.328824 10 1 0 -1.260870 1.300341 1.113616 11 1 0 0.344429 2.146962 1.328659 12 1 0 0.344429 2.146962 -1.328659 13 1 0 -1.260870 1.300341 -1.113616 14 1 0 1.486802 -0.000045 -1.614976 15 1 0 0.344451 -2.146938 -1.328824 16 1 0 -1.260861 -1.300388 -1.113582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420055 3.5660315 2.2798461 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1325725844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\BOATQST2_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092987 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.41D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.07D+01 1.29D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.24D+00 1.94D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.71D-03 1.71D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.86D-05 9.91D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 2.25D-08 3.57D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.30D-11 1.34D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.67D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 69.68 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75760 -0.68435 -0.63892 Alpha occ. eigenvalues -- -0.56255 -0.52547 -0.47613 -0.44915 -0.43517 Alpha occ. eigenvalues -- -0.39889 -0.37906 -0.36754 -0.35437 -0.34032 Alpha occ. eigenvalues -- -0.33401 -0.22859 -0.21280 Alpha virt. eigenvalues -- 0.00182 0.00829 0.09663 0.11584 0.12932 Alpha virt. eigenvalues -- 0.13490 0.14028 0.17731 0.18747 0.19104 Alpha virt. eigenvalues -- 0.19576 0.23226 0.23463 0.26880 0.32847 Alpha virt. eigenvalues -- 0.36266 0.40852 0.48512 0.49952 0.54636 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58264 0.60933 0.62012 Alpha virt. eigenvalues -- 0.64534 0.64812 0.67154 0.70479 0.72795 Alpha virt. eigenvalues -- 0.78205 0.79574 0.83963 0.85410 0.87105 Alpha virt. eigenvalues -- 0.87697 0.88170 0.89976 0.91137 0.92632 Alpha virt. eigenvalues -- 0.94162 0.95469 0.98039 1.01392 1.09274 Alpha virt. eigenvalues -- 1.13650 1.21512 1.21871 1.27813 1.42534 Alpha virt. eigenvalues -- 1.52995 1.53094 1.53242 1.60705 1.64499 Alpha virt. eigenvalues -- 1.73592 1.78220 1.81256 1.86675 1.89346 Alpha virt. eigenvalues -- 1.96339 2.01949 2.05460 2.05817 2.06366 Alpha virt. eigenvalues -- 2.07081 2.13680 2.17982 2.25895 2.25997 Alpha virt. eigenvalues -- 2.30120 2.31348 2.35469 2.50927 2.51918 Alpha virt. eigenvalues -- 2.56665 2.58143 2.76022 2.81144 2.85109 Alpha virt. eigenvalues -- 2.89344 4.11770 4.27093 4.29061 4.38713 Alpha virt. eigenvalues -- 4.42737 4.53565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723681 0.566627 0.566516 -0.023295 -0.041542 -0.023281 2 C 0.566627 5.092507 -0.042826 -0.021172 -0.023281 0.107610 3 C 0.566516 -0.042826 5.092535 0.107738 -0.023295 -0.021172 4 C -0.023295 -0.021172 0.107738 5.092535 0.566516 -0.042826 5 C -0.041542 -0.023281 -0.023295 0.566516 4.723681 0.566627 6 C -0.023281 0.107610 -0.021172 -0.042826 0.566627 5.092507 7 H 0.377106 -0.054241 -0.054242 0.000339 -0.001127 0.000339 8 H -0.035406 0.370460 -0.008937 0.001180 -0.001340 -0.013068 9 H -0.025874 0.364836 0.005212 0.000206 0.000374 -0.007166 10 H -0.035404 -0.008937 0.370456 -0.013076 -0.001339 0.001180 11 H -0.025876 0.005212 0.364836 -0.007179 0.000374 0.000207 12 H 0.000374 0.000207 -0.007179 0.364836 -0.025876 0.005212 13 H -0.001339 0.001180 -0.013076 0.370456 -0.035404 -0.008937 14 H -0.001127 0.000339 0.000339 -0.054242 0.377106 -0.054241 15 H 0.000374 -0.007166 0.000206 0.005212 -0.025874 0.364836 16 H -0.001340 -0.013068 0.001180 -0.008937 -0.035406 0.370460 7 8 9 10 11 12 1 C 0.377106 -0.035406 -0.025874 -0.035404 -0.025876 0.000374 2 C -0.054241 0.370460 0.364836 -0.008937 0.005212 0.000207 3 C -0.054242 -0.008937 0.005212 0.370456 0.364836 -0.007179 4 C 0.000339 0.001180 0.000206 -0.013076 -0.007179 0.364836 5 C -0.001127 -0.001340 0.000374 -0.001339 0.000374 -0.025876 6 C 0.000339 -0.013068 -0.007166 0.001180 0.000207 0.005212 7 H 0.617655 0.005752 -0.007044 0.005752 -0.007042 0.000054 8 H 0.005752 0.575601 -0.041541 0.005000 -0.000054 -0.000008 9 H -0.007044 -0.041541 0.567540 -0.000054 -0.000208 -0.000002 10 H 0.005752 0.005000 -0.000054 0.575599 -0.041534 0.000859 11 H -0.007042 -0.000054 -0.000208 -0.041534 0.567538 -0.001467 12 H 0.000054 -0.000008 -0.000002 0.000859 -0.001467 0.567538 13 H -0.000051 -0.000173 -0.000008 -0.003846 0.000859 -0.041534 14 H -0.000314 -0.000051 0.000054 -0.000051 0.000054 -0.007042 15 H 0.000054 0.000858 -0.001466 -0.000008 -0.000002 -0.000208 16 H -0.000051 -0.003843 0.000858 -0.000173 -0.000008 -0.000054 13 14 15 16 1 C -0.001339 -0.001127 0.000374 -0.001340 2 C 0.001180 0.000339 -0.007166 -0.013068 3 C -0.013076 0.000339 0.000206 0.001180 4 C 0.370456 -0.054242 0.005212 -0.008937 5 C -0.035404 0.377106 -0.025874 -0.035406 6 C -0.008937 -0.054241 0.364836 0.370460 7 H -0.000051 -0.000314 0.000054 -0.000051 8 H -0.000173 -0.000051 0.000858 -0.003843 9 H -0.000008 0.000054 -0.001466 0.000858 10 H -0.003846 -0.000051 -0.000008 -0.000173 11 H 0.000859 0.000054 -0.000002 -0.000008 12 H -0.041534 -0.007042 -0.000208 -0.000054 13 H 0.575599 0.005752 -0.000054 0.005000 14 H 0.005752 0.617655 -0.007044 0.005752 15 H -0.000054 -0.007044 0.567540 -0.041541 16 H 0.005000 0.005752 -0.041541 0.575601 Mulliken charges: 1 1 C -0.020195 2 C -0.338287 3 C -0.338294 4 C -0.338294 5 C -0.020195 6 C -0.338287 7 H 0.117060 8 H 0.145568 9 H 0.144282 10 H 0.145576 11 H 0.144289 12 H 0.144289 13 H 0.145576 14 H 0.117060 15 H 0.144282 16 H 0.145568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096865 2 C -0.048437 3 C -0.048428 4 C -0.048428 5 C 0.096865 6 C -0.048437 APT charges: 1 1 C -0.121976 2 C 0.081410 3 C 0.081464 4 C 0.081464 5 C -0.121976 6 C 0.081410 7 H 0.004110 8 H -0.013903 9 H -0.008577 10 H -0.013924 11 H -0.008603 12 H -0.008603 13 H -0.013924 14 H 0.004110 15 H -0.008577 16 H -0.013903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117866 2 C 0.058929 3 C 0.058937 4 C 0.058937 5 C -0.117866 6 C 0.058929 Electronic spatial extent (au): = 605.6354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0611 Y= 0.0001 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6105 YY= -35.5704 ZZ= -42.4796 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2763 YY= 2.3164 ZZ= -4.5928 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2151 YYY= -0.0002 ZZZ= 0.0000 XYY= 1.5468 XXY= -0.0003 XXZ= 0.0000 XZZ= 2.5268 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8299 YYYY= -319.1532 ZZZZ= -436.2517 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0014 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2636 XXZZ= -79.0267 YYZZ= -119.4918 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0010 N-N= 2.251325725844D+02 E-N=-9.924127810154D+02 KE= 2.321694649383D+02 Symmetry A' KE= 1.160496593009D+02 Symmetry A" KE= 1.161198056373D+02 Exact polarizability: 55.248 0.002 80.975 0.000 0.000 72.818 Approx polarizability: 81.667 0.008 140.197 0.000 0.000 124.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.1043 -9.9593 0.0008 0.0010 0.0011 15.7291 Low frequencies --- 17.7113 135.6795 261.4876 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5195507 1.2092508 4.5682635 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 -- -530.1043 135.6198 261.4876 Red. masses -- 9.1556 2.2441 6.7705 Frc consts -- 1.5159 0.0243 0.2728 IR Inten -- 0.3385 0.0000 0.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 2 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 8 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 9 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 10 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 11 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 12 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 13 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 14 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 15 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 16 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 4 5 6 A" A" A" Frequencies -- 339.1775 384.6491 401.6027 Red. masses -- 4.4907 2.0930 1.7251 Frc consts -- 0.3044 0.1824 0.1639 IR Inten -- 0.0000 6.2360 2.0454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 2 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.00 0.17 0.00 -0.07 0.00 0.53 0.10 0.00 0.11 8 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 9 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 10 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 11 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 12 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 13 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 14 1 0.00 -0.17 0.00 0.07 0.00 0.53 -0.10 0.00 0.11 15 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 16 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 7 8 9 A' A' A' Frequencies -- 403.7285 436.9632 747.2267 Red. masses -- 2.0918 1.8392 1.4069 Frc consts -- 0.2009 0.2069 0.4628 IR Inten -- 0.1520 0.0648 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.16 -0.08 0.00 -0.11 0.00 0.00 0.13 2 6 0.05 -0.04 -0.04 0.02 -0.09 0.03 -0.01 0.03 0.00 3 6 0.05 0.04 -0.04 0.02 0.09 0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 0.02 0.09 -0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 -0.08 0.00 0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 0.02 -0.09 -0.03 -0.01 0.03 0.00 7 1 -0.17 0.00 0.49 -0.05 0.00 -0.30 0.06 0.00 -0.23 8 1 0.06 -0.19 -0.17 0.04 -0.33 0.11 -0.01 -0.08 0.22 9 1 0.12 0.02 0.07 0.25 0.03 -0.01 0.13 0.02 -0.38 10 1 0.06 0.19 -0.17 0.04 0.33 0.11 -0.01 0.08 0.22 11 1 0.12 -0.02 0.07 0.25 -0.03 -0.01 0.13 -0.02 -0.38 12 1 0.12 -0.02 -0.07 0.25 -0.03 0.01 0.13 -0.02 0.38 13 1 0.06 0.19 0.17 0.04 0.33 -0.11 -0.01 0.08 -0.22 14 1 -0.17 0.00 -0.49 -0.05 0.00 0.30 0.06 0.00 0.23 15 1 0.12 0.02 -0.07 0.25 0.03 0.01 0.13 0.02 0.38 16 1 0.06 -0.19 0.17 0.04 -0.33 -0.11 -0.01 -0.08 -0.22 10 11 12 A" A' A' Frequencies -- 769.2591 782.9051 831.3980 Red. masses -- 1.4511 1.1065 1.0961 Frc consts -- 0.5059 0.3996 0.4464 IR Inten -- 39.5367 1.6545 23.4055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 -0.05 0.00 2 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 0.02 0.03 0.00 3 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 0.04 0.01 0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 0.02 0.03 0.00 7 1 0.08 0.00 -0.35 0.00 -0.05 0.00 0.00 -0.07 0.00 8 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 0.02 0.05 -0.30 9 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 0.02 -0.06 -0.38 10 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 -0.02 0.05 0.30 11 1 0.06 0.01 -0.39 -0.19 0.07 0.28 -0.02 -0.06 0.38 12 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 -0.02 -0.06 -0.38 13 1 0.02 -0.03 0.14 0.03 -0.19 0.30 -0.02 0.05 -0.30 14 1 -0.08 0.00 -0.35 0.00 -0.05 0.00 0.00 -0.07 0.00 15 1 -0.06 0.01 -0.39 0.19 0.07 0.28 0.02 -0.06 0.38 16 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 0.02 0.05 0.30 13 14 15 A" A" A' Frequencies -- 864.6781 960.6257 981.7018 Red. masses -- 1.1882 1.0639 1.2349 Frc consts -- 0.5234 0.5784 0.7012 IR Inten -- 0.0000 0.0000 2.4150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.08 2 6 0.06 -0.02 0.00 0.03 -0.01 0.01 0.01 -0.02 -0.04 3 6 -0.06 -0.02 0.00 -0.03 -0.01 -0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 0.03 0.01 -0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 -0.03 0.01 0.01 0.01 -0.02 0.04 7 1 0.00 0.11 0.00 0.00 0.22 0.00 0.06 0.00 -0.27 8 1 0.04 0.16 -0.29 0.01 0.28 0.22 0.00 0.02 0.28 9 1 -0.17 -0.08 0.30 -0.16 -0.17 -0.20 -0.07 0.02 0.35 10 1 -0.04 0.16 0.29 -0.01 0.28 -0.22 0.00 -0.02 0.28 11 1 0.17 -0.08 -0.30 0.16 -0.17 0.20 -0.07 -0.02 0.35 12 1 -0.17 0.08 -0.30 -0.16 0.17 0.20 -0.07 -0.02 -0.35 13 1 0.04 -0.16 0.29 0.01 -0.28 -0.22 0.00 -0.02 -0.28 14 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.06 0.00 0.27 15 1 0.17 0.08 0.30 0.16 0.17 -0.20 -0.07 0.02 -0.35 16 1 -0.04 -0.16 -0.29 -0.01 -0.28 0.22 0.00 0.02 -0.28 16 17 18 A' A" A" Frequencies -- 989.2113 1012.8676 1019.8640 Red. masses -- 1.0832 1.3885 1.2415 Frc consts -- 0.6245 0.8393 0.7608 IR Inten -- 0.0918 0.2372 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 2 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 8 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 9 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 10 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 11 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.34 12 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.34 13 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 14 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 15 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 16 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 19 20 21 A' A" A' Frequencies -- 1037.3468 1040.7098 1079.9153 Red. masses -- 1.4357 1.4116 1.3475 Frc consts -- 0.9102 0.9008 0.9259 IR Inten -- 0.1765 42.6919 0.0329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.06 0.05 0.00 -0.03 2 6 -0.02 0.09 -0.01 0.03 -0.08 -0.01 -0.01 -0.08 -0.01 3 6 -0.02 -0.09 -0.01 0.03 0.08 -0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 -0.03 -0.08 -0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 0.01 0.00 0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 -0.03 0.08 -0.01 -0.01 -0.08 0.01 7 1 -0.07 0.00 0.34 0.09 0.00 -0.45 -0.03 0.00 0.42 8 1 0.00 -0.08 0.24 0.01 0.07 -0.20 -0.03 0.03 0.31 9 1 0.21 0.25 0.11 -0.20 -0.18 0.13 -0.10 -0.16 -0.13 10 1 0.00 0.08 0.24 0.01 -0.07 -0.20 -0.03 -0.03 0.31 11 1 0.21 -0.25 0.11 -0.20 0.18 0.13 -0.10 0.16 -0.13 12 1 0.21 -0.25 -0.11 0.20 -0.18 0.13 -0.10 0.16 0.13 13 1 0.00 0.08 -0.24 -0.01 0.07 -0.20 -0.03 -0.03 -0.31 14 1 -0.07 0.00 -0.34 -0.09 0.00 -0.45 -0.03 0.00 -0.42 15 1 0.21 0.25 -0.11 0.20 0.18 0.13 -0.10 -0.16 0.13 16 1 0.00 -0.08 -0.24 -0.01 -0.07 -0.20 -0.03 0.03 -0.31 22 23 24 A" A' A" Frequencies -- 1081.1594 1284.8858 1286.7183 Red. masses -- 1.3330 1.3791 2.1731 Frc consts -- 0.9180 1.3415 2.1198 IR Inten -- 7.1466 0.8671 0.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 2 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 8 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.17 -0.07 -0.43 -0.04 9 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 10 1 0.02 0.09 -0.37 0.05 -0.21 0.18 -0.07 0.43 -0.04 11 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 12 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 13 1 -0.02 -0.09 -0.37 0.05 -0.21 -0.18 0.07 -0.43 -0.04 14 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 15 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 16 1 -0.02 0.09 -0.37 -0.04 -0.21 0.17 0.07 0.43 -0.04 25 26 27 A' A" A' Frequencies -- 1293.9320 1305.3460 1447.7424 Red. masses -- 2.0201 1.2584 1.3206 Frc consts -- 1.9927 1.2634 1.6308 IR Inten -- 0.5710 0.0000 4.0130 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 2 6 -0.09 -0.03 -0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 3 6 -0.09 0.02 -0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 -0.09 0.02 0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.09 -0.03 0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 0.17 0.00 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 8 1 -0.06 -0.42 -0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 9 1 0.01 0.04 0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 10 1 -0.06 0.41 -0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 11 1 0.01 -0.04 0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 12 1 0.01 -0.04 -0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 13 1 -0.06 0.41 0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 14 1 0.17 0.00 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 15 1 0.01 0.04 -0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 16 1 -0.06 -0.42 0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 28 29 30 A" A" A' Frequencies -- 1460.1572 1542.4849 1556.6842 Red. masses -- 1.1878 1.3408 1.2925 Frc consts -- 1.4921 1.8796 1.8454 IR Inten -- 0.0000 0.3398 5.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.04 0.00 0.02 -0.03 0.00 -0.02 2 6 -0.02 -0.01 0.01 -0.04 -0.07 -0.01 0.04 0.06 0.01 3 6 0.02 -0.01 -0.01 -0.04 0.07 -0.01 0.04 -0.06 0.01 4 6 -0.02 0.01 -0.01 0.04 -0.07 -0.01 0.04 -0.06 -0.01 5 6 0.00 0.08 0.00 -0.04 0.00 0.02 -0.03 0.00 0.02 6 6 0.02 0.01 0.01 0.04 0.07 -0.01 0.04 0.06 -0.01 7 1 0.00 0.24 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 8 1 -0.03 0.28 -0.05 -0.07 0.31 -0.05 0.06 -0.31 0.07 9 1 0.31 0.20 0.03 0.34 0.16 0.03 -0.33 -0.16 -0.02 10 1 0.03 0.28 0.05 -0.07 -0.31 -0.05 0.06 0.31 0.07 11 1 -0.31 0.20 -0.03 0.34 -0.16 0.03 -0.33 0.16 -0.02 12 1 0.31 -0.20 -0.03 -0.34 0.16 0.03 -0.33 0.16 0.02 13 1 -0.03 -0.28 0.05 0.07 0.31 -0.05 0.06 0.31 -0.07 14 1 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 15 1 -0.31 -0.20 0.03 -0.34 -0.16 0.03 -0.33 -0.16 0.02 16 1 0.03 -0.28 -0.05 0.07 -0.31 -0.05 0.06 -0.31 -0.07 31 32 33 A' A" A" Frequencies -- 1575.2626 1639.3847 3135.0888 Red. masses -- 1.8808 3.4735 1.0843 Frc consts -- 2.7498 5.5002 6.2793 IR Inten -- 0.2032 0.0000 8.5680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 -0.01 2 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 -0.01 0.00 3 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 0.01 0.00 4 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 -0.01 6 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 0.01 0.00 7 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 0.12 8 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 0.03 0.00 0.00 9 1 0.26 0.05 -0.05 0.20 -0.01 -0.01 -0.06 0.10 -0.02 10 1 0.06 0.33 0.09 0.09 0.29 0.02 0.03 0.00 0.00 11 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 -0.06 -0.10 -0.02 12 1 -0.26 0.05 -0.05 0.20 0.01 0.01 0.06 0.10 -0.02 13 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 -0.03 0.00 0.00 14 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 0.12 15 1 0.26 0.05 0.05 -0.20 0.01 -0.01 0.06 -0.10 -0.02 16 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 -0.03 0.00 0.00 34 35 36 A' A" A" Frequencies -- 3138.2940 3147.9475 3151.9247 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1786 6.2133 IR Inten -- 33.3549 0.0002 10.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 3 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 4 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 7 1 0.68 0.00 0.12 0.00 0.00 0.00 -0.12 0.00 -0.02 8 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 0.01 9 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 -0.15 0.25 -0.06 10 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 0.01 11 1 -0.05 -0.09 -0.02 0.16 0.26 0.06 -0.15 -0.25 -0.06 12 1 -0.05 -0.09 0.02 -0.16 -0.26 0.06 0.15 0.25 -0.06 13 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 0.01 14 1 0.68 0.00 -0.12 0.00 0.00 0.00 0.12 0.00 -0.02 15 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 0.15 -0.25 -0.06 16 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 0.01 37 38 39 A' A' A" Frequencies -- 3157.3810 3163.0130 3226.2998 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1981 6.2460 6.8477 IR Inten -- 31.5388 5.2360 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.01 0.02 0.03 0.00 -0.04 0.03 -0.01 3 6 -0.02 0.03 0.01 0.02 -0.03 0.00 0.04 0.03 0.01 4 6 -0.02 0.03 -0.01 0.02 -0.03 0.00 -0.04 -0.03 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 0.02 0.03 0.00 0.04 -0.03 -0.01 7 1 0.00 0.00 0.00 0.10 0.00 0.02 0.00 0.00 0.00 8 1 -0.36 -0.02 0.00 -0.36 -0.02 -0.01 0.31 0.03 0.00 9 1 0.17 -0.28 0.07 0.17 -0.28 0.07 0.19 -0.33 0.08 10 1 0.37 -0.02 0.00 -0.36 0.02 -0.01 -0.31 0.03 0.00 11 1 -0.17 -0.29 -0.07 0.17 0.28 0.06 -0.19 -0.33 -0.08 12 1 -0.17 -0.29 0.07 0.17 0.28 -0.06 0.19 0.33 -0.08 13 1 0.37 -0.02 0.00 -0.36 0.02 0.01 0.31 -0.03 0.00 14 1 0.00 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 0.00 15 1 0.17 -0.28 -0.07 0.17 -0.28 -0.07 -0.19 0.33 0.08 16 1 -0.36 -0.02 0.00 -0.36 -0.02 0.01 -0.31 -0.03 0.00 40 41 42 A" A' A' Frequencies -- 3227.3959 3237.5829 3241.3564 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8465 6.8850 6.8979 IR Inten -- 1.2019 14.5765 48.4515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.04 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.01 3 6 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.02 0.01 4 6 -0.04 -0.03 0.01 -0.04 -0.02 0.01 0.04 0.02 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.01 7 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 8 1 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 9 1 -0.18 0.33 -0.07 -0.17 0.31 -0.07 -0.17 0.30 -0.07 10 1 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 11 1 -0.18 -0.33 -0.07 0.17 0.31 0.07 -0.17 -0.30 -0.07 12 1 0.18 0.33 -0.07 0.17 0.31 -0.07 -0.17 -0.30 0.07 13 1 0.31 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 14 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 15 1 0.18 -0.33 -0.07 -0.17 0.31 0.07 -0.17 0.30 0.07 16 1 0.31 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.28973 506.09234 791.60658 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21318 0.17114 0.10942 Rotational constants (GHZ): 4.44201 3.56603 2.27985 1 imaginary frequencies ignored. Zero-point vibrational energy 369532.3 (Joules/Mol) 88.32034 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.13 376.22 488.00 553.42 577.82 (Kelvin) 580.87 628.69 1075.09 1106.79 1126.42 1196.19 1244.08 1382.12 1412.45 1423.25 1457.29 1467.36 1492.51 1497.35 1553.76 1555.55 1848.66 1851.30 1861.68 1878.10 2082.98 2100.84 2219.29 2239.72 2266.45 2358.71 4510.69 4515.30 4529.19 4534.91 4542.76 4550.86 4641.92 4643.50 4658.15 4663.58 Zero-point correction= 0.140747 (Hartree/Particle) Thermal correction to Energy= 0.147083 Thermal correction to Enthalpy= 0.148027 Thermal correction to Gibbs Free Energy= 0.111337 Sum of electronic and zero-point Energies= -234.402346 Sum of electronic and thermal Energies= -234.396010 Sum of electronic and thermal Enthalpies= -234.395066 Sum of electronic and thermal Free Energies= -234.431756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.296 24.523 77.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.519 18.562 11.503 Vibration 1 0.613 1.918 2.865 Vibration 2 0.669 1.743 1.652 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.021 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.836 Q Log10(Q) Ln(Q) Total Bot 0.614911D-51 -51.211188 -117.918118 Total V=0 0.337284D+14 13.527996 31.149361 Vib (Bot) 0.145674D-63 -63.836619 -146.989248 Vib (Bot) 1 0.150105D+01 0.176396 0.406166 Vib (Bot) 2 0.742250D+00 -0.129450 -0.298069 Vib (Bot) 3 0.547741D+00 -0.261425 -0.601952 Vib (Bot) 4 0.468520D+00 -0.329272 -0.758177 Vib (Bot) 5 0.443292D+00 -0.353311 -0.813528 Vib (Bot) 6 0.440268D+00 -0.356283 -0.820372 Vib (Bot) 7 0.396574D+00 -0.401676 -0.924893 Vib (V=0) 0.799032D+01 0.902564 2.078231 Vib (V=0) 1 0.208214D+01 0.318509 0.733395 Vib (V=0) 2 0.139495D+01 0.144559 0.332859 Vib (V=0) 3 0.124163D+01 0.093993 0.216428 Vib (V=0) 4 0.118521D+01 0.073795 0.169919 Vib (V=0) 5 0.116821D+01 0.067522 0.155474 Vib (V=0) 6 0.116621D+01 0.066777 0.153759 Vib (V=0) 7 0.113818D+01 0.056210 0.129429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144422D+06 5.159634 11.880496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006679 0.000016101 0.000036485 2 6 -0.000006585 0.000005388 0.000015441 3 6 -0.000002656 -0.000001246 -0.000023400 4 6 -0.000002656 -0.000001246 0.000023400 5 6 -0.000006679 0.000016101 -0.000036485 6 6 -0.000006585 0.000005388 -0.000015441 7 1 -0.000006935 -0.000002185 -0.000016682 8 1 0.000006239 -0.000002336 -0.000031220 9 1 0.000012026 0.000003268 -0.000006832 10 1 0.000000866 -0.000006465 -0.000029363 11 1 0.000003723 -0.000012525 -0.000003043 12 1 0.000003723 -0.000012525 0.000003043 13 1 0.000000866 -0.000006465 0.000029363 14 1 -0.000006935 -0.000002185 0.000016682 15 1 0.000012026 0.000003268 0.000006832 16 1 0.000006239 -0.000002336 0.000031220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036485 RMS 0.000014633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025448 RMS 0.000006955 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 --- -0.03038 0.00182 0.00541 0.00706 0.00938 Eigenvalues --- 0.01005 0.01246 0.01525 0.02172 0.02421 Eigenvalues --- 0.02451 0.02538 0.02632 0.02652 0.02868 Eigenvalues --- 0.04082 0.04514 0.05137 0.05193 0.05267 Eigenvalues --- 0.05757 0.05828 0.06284 0.06344 0.09648 Eigenvalues --- 0.12042 0.12242 0.16237 0.30654 0.31635 Eigenvalues --- 0.34590 0.34926 0.35777 0.35993 0.35998 Eigenvalues --- 0.36083 0.36114 0.36373 0.37302 0.39973 Eigenvalues --- 0.42973 0.51435 Eigenvalue 1 is -3.04D-02 should be greater than 0.000000 Eigenvector: R7 R4 D34 D44 D22 1 0.51652 -0.51629 0.15728 -0.15728 0.15727 D53 D42 D11 D5 D51 1 -0.15727 0.11624 -0.11624 -0.11618 0.11618 Angle between quadratic step and forces= 48.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027889 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.91D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 0.00001 0.00000 0.00000 0.00000 2.63270 R2 2.63280 0.00002 0.00000 0.00013 0.00013 2.63293 R3 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R4 4.17146 0.00000 0.00000 -0.00061 -0.00061 4.17085 R5 2.05382 0.00001 0.00000 0.00001 0.00001 2.05383 R6 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R7 4.17088 -0.00002 0.00000 -0.00128 -0.00128 4.16959 R8 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R9 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R10 2.63280 0.00002 0.00000 0.00013 0.00013 2.63293 R11 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R12 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R13 2.63270 0.00001 0.00000 0.00000 0.00000 2.63270 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R16 2.05382 0.00001 0.00000 0.00001 0.00001 2.05383 R17 4.20873 -0.00002 0.00000 -0.00208 -0.00208 4.20665 R18 4.20886 -0.00003 0.00000 -0.00246 -0.00246 4.20640 A1 2.13424 -0.00002 0.00000 -0.00023 -0.00023 2.13401 A2 2.04453 0.00001 0.00000 0.00008 0.00008 2.04461 A3 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04458 A4 1.80604 0.00000 0.00000 0.00016 0.00016 1.80621 A5 2.07599 0.00000 0.00000 -0.00005 -0.00005 2.07594 A6 2.08945 0.00001 0.00000 0.00018 0.00018 2.08963 A7 1.57987 0.00000 0.00000 -0.00036 -0.00036 1.57951 A8 1.77940 -0.00001 0.00000 0.00004 0.00004 1.77944 A9 1.99722 0.00000 0.00000 -0.00008 -0.00008 1.99715 A10 1.80615 0.00001 0.00000 0.00028 0.00028 1.80643 A11 2.07587 0.00000 0.00000 -0.00003 -0.00003 2.07583 A12 2.08944 0.00001 0.00000 0.00011 0.00011 2.08955 A13 1.58004 0.00000 0.00000 -0.00029 -0.00029 1.57976 A14 1.77939 -0.00001 0.00000 0.00002 0.00002 1.77941 A15 1.99721 0.00000 0.00000 -0.00011 -0.00011 1.99711 A16 1.80615 0.00001 0.00000 0.00028 0.00028 1.80643 A17 1.77939 -0.00001 0.00000 0.00002 0.00002 1.77941 A18 1.58004 0.00000 0.00000 -0.00029 -0.00029 1.57976 A19 2.08944 0.00001 0.00000 0.00011 0.00011 2.08955 A20 2.07587 0.00000 0.00000 -0.00003 -0.00003 2.07583 A21 1.99721 0.00000 0.00000 -0.00011 -0.00011 1.99711 A22 2.13424 -0.00002 0.00000 -0.00023 -0.00023 2.13401 A23 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04458 A24 2.04453 0.00001 0.00000 0.00008 0.00008 2.04461 A25 1.80604 0.00000 0.00000 0.00016 0.00016 1.80621 A26 1.77940 -0.00001 0.00000 0.00004 0.00004 1.77944 A27 1.57987 0.00000 0.00000 -0.00036 -0.00036 1.57951 A28 2.08945 0.00001 0.00000 0.00018 0.00018 2.08963 A29 2.07599 0.00000 0.00000 -0.00005 -0.00005 2.07594 A30 1.99722 0.00000 0.00000 -0.00008 -0.00008 1.99715 A31 1.56172 0.00000 0.00000 0.00036 0.00036 1.56208 A32 1.56155 0.00000 0.00000 0.00029 0.00029 1.56183 A33 1.56155 0.00000 0.00000 0.00029 0.00029 1.56183 A34 1.56172 0.00000 0.00000 0.00036 0.00036 1.56208 D1 1.12070 0.00000 0.00000 -0.00038 -0.00038 1.12032 D2 -0.59381 0.00000 0.00000 -0.00003 -0.00003 -0.59385 D3 3.08346 0.00000 0.00000 -0.00012 -0.00012 3.08334 D4 -1.64554 0.00001 0.00000 0.00014 0.00014 -1.64540 D5 2.92313 0.00001 0.00000 0.00048 0.00048 2.92361 D6 0.31722 0.00000 0.00000 0.00039 0.00039 0.31762 D7 -1.12075 0.00000 0.00000 0.00032 0.00032 -1.12043 D8 0.59399 0.00000 0.00000 0.00013 0.00013 0.59413 D9 -3.08358 0.00000 0.00000 0.00003 0.00003 -3.08355 D10 1.64547 0.00000 0.00000 -0.00018 -0.00018 1.64530 D11 -2.92297 0.00000 0.00000 -0.00036 -0.00036 -2.92333 D12 -0.31735 -0.00001 0.00000 -0.00046 -0.00046 -0.31782 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17948 0.00001 0.00000 0.00028 0.00028 2.17976 D15 -2.09426 0.00000 0.00000 0.00012 0.00012 -2.09413 D16 2.09426 0.00000 0.00000 -0.00012 -0.00012 2.09413 D17 -2.00945 0.00000 0.00000 0.00016 0.00016 -2.00929 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17948 -0.00001 0.00000 -0.00028 -0.00028 -2.17976 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.00945 0.00000 0.00000 -0.00016 -0.00016 2.00929 D22 1.84563 0.00000 0.00000 -0.00002 -0.00002 1.84560 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -1.80451 0.00001 0.00000 0.00013 0.00013 -1.80438 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.17951 -0.00001 0.00000 -0.00025 -0.00025 -2.17976 D27 2.09419 0.00000 0.00000 -0.00007 -0.00007 2.09412 D28 -2.09419 0.00000 0.00000 0.00007 0.00007 -2.09412 D29 2.00948 -0.00001 0.00000 -0.00018 -0.00018 2.00931 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.17951 0.00001 0.00000 0.00025 0.00025 2.17976 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00948 0.00001 0.00000 0.00018 0.00018 -2.00931 D34 -1.84583 -0.00001 0.00000 -0.00016 -0.00016 -1.84598 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80458 -0.00001 0.00000 -0.00012 -0.00012 1.80446 D37 1.12075 0.00000 0.00000 -0.00032 -0.00032 1.12043 D38 -1.64547 0.00000 0.00000 0.00018 0.00018 -1.64530 D39 3.08358 0.00000 0.00000 -0.00003 -0.00003 3.08355 D40 0.31735 0.00001 0.00000 0.00046 0.00046 0.31782 D41 -0.59399 0.00000 0.00000 -0.00013 -0.00013 -0.59413 D42 2.92297 0.00000 0.00000 0.00036 0.00036 2.92333 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84583 0.00001 0.00000 0.00016 0.00016 1.84598 D45 -1.80458 0.00001 0.00000 0.00012 0.00012 -1.80446 D46 -1.12070 0.00000 0.00000 0.00038 0.00038 -1.12032 D47 -3.08346 0.00000 0.00000 0.00012 0.00012 -3.08334 D48 0.59381 0.00000 0.00000 0.00003 0.00003 0.59385 D49 1.64554 -0.00001 0.00000 -0.00014 -0.00014 1.64540 D50 -0.31722 0.00000 0.00000 -0.00039 -0.00039 -0.31762 D51 -2.92313 -0.00001 0.00000 -0.00048 -0.00048 -2.92361 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84563 0.00000 0.00000 0.00002 0.00002 -1.84560 D54 1.80451 -0.00001 0.00000 -0.00013 -0.00013 1.80438 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.087042D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 2.2074 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R6 R(2,9) 1.087 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2071 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0868 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0868 -DE/DX = 0.0 ! ! R17 R(8,16) 2.2272 -DE/DX = 0.0 ! ! R18 R(10,13) 2.2272 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.2829 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1427 -DE/DX = 0.0 ! ! A3 A(3,1,7) 117.1473 -DE/DX = 0.0 ! ! A4 A(1,2,6) 103.4785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9454 -DE/DX = 0.0 ! ! A6 A(1,2,9) 119.7169 -DE/DX = 0.0 ! ! A7 A(6,2,8) 90.5198 -DE/DX = 0.0 ! ! A8 A(6,2,9) 101.9519 -DE/DX = 0.0 ! ! A9 A(8,2,9) 114.4324 -DE/DX = 0.0 ! ! A10 A(1,3,4) 103.4846 -DE/DX = 0.0 ! ! A11 A(1,3,10) 118.9384 -DE/DX = 0.0 ! ! A12 A(1,3,11) 119.7162 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5298 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9514 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.432 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4846 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9514 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5298 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7162 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9384 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.432 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2829 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1473 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1427 -DE/DX = 0.0 ! ! A25 A(2,6,5) 103.4785 -DE/DX = 0.0 ! ! A26 A(2,6,15) 101.9519 -DE/DX = 0.0 ! ! A27 A(2,6,16) 90.5198 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7169 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.9454 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4324 -DE/DX = 0.0 ! ! A31 A(2,8,16) 89.4802 -DE/DX = 0.0 ! ! A32 A(3,10,13) 89.4702 -DE/DX = 0.0 ! ! A33 A(4,13,10) 89.4702 -DE/DX = 0.0 ! ! A34 A(6,16,8) 89.4802 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 64.2113 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.023 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 176.6695 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -94.2826 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 167.4831 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 18.1756 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -64.2143 -DE/DX = 0.0 ! ! D8 D(2,1,3,10) 34.0332 -DE/DX = 0.0 ! ! D9 D(2,1,3,11) -176.676 -DE/DX = 0.0 ! ! D10 D(7,1,3,4) 94.2786 -DE/DX = 0.0 ! ! D11 D(7,1,3,10) -167.4738 -DE/DX = 0.0 ! ! D12 D(7,1,3,11) -18.183 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,6,15) 124.8749 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) -119.992 -DE/DX = 0.0 ! ! D16 D(8,2,6,5) 119.992 -DE/DX = 0.0 ! ! D17 D(8,2,6,15) -115.1331 -DE/DX = 0.0 ! ! D18 D(8,2,6,16) 0.0 -DE/DX = 0.0 ! ! D19 D(9,2,6,5) -124.8749 -DE/DX = 0.0 ! ! D20 D(9,2,6,15) 0.0 -DE/DX = 0.0 ! ! D21 D(9,2,6,16) 115.1331 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) 105.7466 -DE/DX = 0.0 ! ! D23 D(6,2,8,16) 0.0 -DE/DX = 0.0 ! ! D24 D(9,2,8,16) -103.3907 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(1,3,4,12) -124.8765 -DE/DX = 0.0 ! ! D27 D(1,3,4,13) 119.9885 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -119.9885 -DE/DX = 0.0 ! ! D29 D(10,3,4,12) 115.135 -DE/DX = 0.0 ! ! D30 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) 124.8765 -DE/DX = 0.0 ! ! D32 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D33 D(11,3,4,13) -115.135 -DE/DX = 0.0 ! ! D34 D(1,3,10,13) -105.7582 -DE/DX = 0.0 ! ! D35 D(4,3,10,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,3,10,13) 103.3949 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2143 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) -94.2786 -DE/DX = 0.0 ! ! D39 D(12,4,5,6) 176.676 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 18.183 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) -34.0332 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) 167.4738 -DE/DX = 0.0 ! ! D43 D(3,4,13,10) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,13,10) 105.7582 -DE/DX = 0.0 ! ! D45 D(12,4,13,10) -103.3949 -DE/DX = 0.0 ! ! D46 D(4,5,6,2) -64.2113 -DE/DX = 0.0 ! ! D47 D(4,5,6,15) -176.6695 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) 34.023 -DE/DX = 0.0 ! ! D49 D(14,5,6,2) 94.2826 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) -18.1756 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) -167.4831 -DE/DX = 0.0 ! ! D52 D(2,6,16,8) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,16,8) -105.7466 -DE/DX = 0.0 ! ! D54 D(15,6,16,8) 103.3907 -DE/DX = 0.0 ! ! D55 D(2,8,16,6) 0.0 -DE/DX = 0.0 ! ! 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:49:55 2014.