Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Act ivation_Energy_Calc_M1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=modredundant freq rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/14=-1,18=120,19=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; ------------------- Chair_Act_Energy_M1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42487 0.12297 0.65582 H 1.50129 1.19335 0.60681 H 2.37577 -0.38002 0.6793 C 0.34684 -0.44273 1.32512 H 0.40284 -1.48388 1.59027 C -0.90594 0.15585 1.27687 H -0.96844 1.22818 1.26487 H -1.73206 -0.32206 1.77376 C -1.42487 -0.12297 -0.65582 H -1.50129 -1.19335 -0.60681 H -2.37577 0.38002 -0.6793 C -0.34684 0.44273 -1.32512 H -0.40284 1.48388 -1.59027 C 0.90594 -0.15585 -1.27687 H 0.96844 -1.22818 -1.26487 H 1.73206 0.32206 -1.77376 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 2 1.0000 B X 2 B X 3 B B 4 5 1.0000 B X 5 B B 6 7 1.0000 B X 7 B X 8 B B 9 10 1.0000 B X 10 B X 11 B B 12 13 1.0000 B X 13 B B 14 15 1.0000 B X 15 B X 16 B Iteration 1 RMS(Cart)= 0.01498396 RMS(Int)= 0.02143550 Iteration 2 RMS(Cart)= 0.00003249 RMS(Int)= 0.02143537 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.02143537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X2 R(2,-1) 1.4997 estimate D2E/DX2 ! ! Y2 R(2,-2) 1.1604 estimate D2E/DX2 ! ! Z2 R(2,-3) 0.6076 estimate D2E/DX2 ! ! X3 R(3,-1) 2.3773 estimate D2E/DX2 ! ! Y3 R(3,-2) -0.3749 estimate D2E/DX2 ! ! Z3 R(3,-3) 0.679 estimate D2E/DX2 ! ! X5 R(5,-1) 0.4022 estimate D2E/DX2 ! ! Y5 R(5,-2) -1.4483 estimate D2E/DX2 ! ! Z5 R(5,-3) 1.5859 estimate D2E/DX2 ! ! X7 R(7,-1) -0.9676 estimate D2E/DX2 ! ! Y7 R(7,-2) 1.1952 estimate D2E/DX2 ! ! Z7 R(7,-3) 1.265 estimate D2E/DX2 ! ! X8 R(8,-1) -1.7334 estimate D2E/DX2 ! ! Y8 R(8,-2) -0.317 estimate D2E/DX2 ! ! Z8 R(8,-3) 1.7743 estimate D2E/DX2 ! ! X10 R(10,-1) -1.4997 estimate D2E/DX2 ! ! Y10 R(10,-2) -1.1604 estimate D2E/DX2 ! ! Z10 R(10,-3) -0.6076 estimate D2E/DX2 ! ! X11 R(11,-1) -2.3773 estimate D2E/DX2 ! ! Y11 R(11,-2) 0.3749 estimate D2E/DX2 ! ! Z11 R(11,-3) -0.679 estimate D2E/DX2 ! ! X13 R(13,-1) -0.4022 estimate D2E/DX2 ! ! Y13 R(13,-2) 1.4483 estimate D2E/DX2 ! ! Z13 R(13,-3) -1.5859 estimate D2E/DX2 ! ! X15 R(15,-1) 0.9676 estimate D2E/DX2 ! ! Y15 R(15,-2) -1.1952 estimate D2E/DX2 ! ! Z15 R(15,-3) -1.265 estimate D2E/DX2 ! ! X16 R(16,-1) 1.7334 estimate D2E/DX2 ! ! Y16 R(16,-2) 0.317 estimate D2E/DX2 ! ! Z16 R(16,-3) -1.7743 estimate D2E/DX2 ! ! R1 R(1,2) 1.033 estimate D2E/DX2 ! ! R2 R(1,3) 1.077 estimate D2E/DX2 ! ! R3 R(1,4) 1.3972 estimate D2E/DX2 ! ! R4 R(1,14) 2.0236 estimate D2E/DX2 ! ! R5 R(4,5) 1.0355 estimate D2E/DX2 ! ! R6 R(4,6) 1.3972 estimate D2E/DX2 ! ! R7 R(6,7) 1.033 estimate D2E/DX2 ! ! R8 R(6,8) 1.077 estimate D2E/DX2 ! ! R9 R(6,9) 2.0236 estimate D2E/DX2 ! ! R10 R(9,10) 1.033 estimate D2E/DX2 ! ! R11 R(9,11) 1.077 estimate D2E/DX2 ! ! R12 R(9,12) 1.3972 estimate D2E/DX2 ! ! R13 R(12,13) 1.0355 estimate D2E/DX2 ! ! R14 R(12,14) 1.3972 estimate D2E/DX2 ! ! R15 R(14,15) 1.033 estimate D2E/DX2 ! ! R16 R(14,16) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.012 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.2522 estimate D2E/DX2 ! ! A3 A(2,1,14) 96.8288 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.462 estimate D2E/DX2 ! ! A5 A(3,1,14) 100.2901 estimate D2E/DX2 ! ! A6 A(4,1,14) 101.7323 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.6008 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.6662 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.6048 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.2545 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.4651 estimate D2E/DX2 ! ! A12 A(4,6,9) 101.7332 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.0089 estimate D2E/DX2 ! ! A14 A(7,6,9) 96.8284 estimate D2E/DX2 ! ! A15 A(8,6,9) 100.2852 estimate D2E/DX2 ! ! A16 A(6,9,10) 96.8288 estimate D2E/DX2 ! ! A17 A(6,9,11) 100.2901 estimate D2E/DX2 ! ! A18 A(6,9,12) 101.7323 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.012 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.2522 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.462 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.6008 estimate D2E/DX2 ! ! A23 A(9,12,14) 119.6662 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.6048 estimate D2E/DX2 ! ! A25 A(1,14,12) 101.7332 estimate D2E/DX2 ! ! A26 A(1,14,15) 96.8284 estimate D2E/DX2 ! ! A27 A(1,14,16) 100.2852 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.2545 estimate D2E/DX2 ! ! A29 A(12,14,16) 118.4651 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.0089 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -164.5205 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 35.7391 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -17.9935 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.7339 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 90.676 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -69.0644 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -65.8541 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 172.3056 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 56.316 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 178.152 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 56.3116 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -59.678 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 55.9838 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -65.8566 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 178.1538 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -35.7396 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 177.7303 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 69.0649 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 164.5208 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 17.9906 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -90.6747 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 65.8541 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -178.152 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -55.9838 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -172.3056 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -56.3116 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 65.8566 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -56.316 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 59.678 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -178.1538 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -90.676 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 69.0644 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 164.5205 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -35.7391 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 17.9935 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 177.7339 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -69.0649 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 35.7396 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -177.7303 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 90.6747 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -164.5208 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -17.9906 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 1.426841 0.131126 0.655724 2 1 0 1.499731 1.160402 0.607559 3 1 0 2.377296 -0.374945 0.679046 4 6 0 0.348336 -0.446126 1.330922 5 1 0 0.402188 -1.448310 1.585949 6 6 0 -0.907488 0.164050 1.277717 7 1 0 -0.967581 1.195199 1.264981 8 1 0 -1.733377 -0.316950 1.774270 9 6 0 -1.426841 -0.131126 -0.655724 10 1 0 -1.499731 -1.160402 -0.607559 11 1 0 -2.377296 0.374945 -0.679046 12 6 0 -0.348336 0.446126 -1.330922 13 1 0 -0.402188 1.448310 -1.585949 14 6 0 0.907488 -0.164050 -1.277717 15 1 0 0.967581 -1.195199 -1.264981 16 1 0 1.733377 0.316950 -1.774270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.032977 0.000000 3 H 1.077041 1.769893 0.000000 4 C 1.397242 2.104732 2.132297 0.000000 5 H 2.099964 2.994532 2.423971 1.035525 0.000000 6 C 2.415999 2.690080 3.382119 1.397225 2.099991 7 H 2.690112 2.553633 3.741240 2.104741 2.994567 8 H 3.382143 3.741226 4.254469 2.132316 2.424062 9 C 3.151535 3.439296 4.038876 2.682767 3.178902 10 H 3.439296 3.982388 4.159764 2.771867 2.917476 11 H 4.038876 4.159764 5.001289 3.484709 4.022436 12 C 2.682767 2.771867 3.484709 2.892555 3.558133 13 H 3.178902 2.917476 4.022436 3.558133 4.370168 14 C 2.023623 2.378905 2.456366 2.682762 3.178873 15 H 2.378900 3.055887 2.537588 2.771874 2.917453 16 H 2.456291 2.537540 2.629090 3.484658 4.022347 6 7 8 9 10 6 C 0.000000 7 H 1.032978 0.000000 8 H 1.077042 1.769863 0.000000 9 C 2.023623 2.378900 2.456291 0.000000 10 H 2.378905 3.055887 2.537540 1.032977 0.000000 11 H 2.456366 2.537588 2.629090 1.077041 1.769893 12 C 2.682762 2.771874 3.484658 1.397242 2.104732 13 H 3.178873 2.917453 4.022347 2.099964 2.994532 14 C 3.151512 3.439295 4.038832 2.415999 2.690080 15 H 3.439295 3.982407 4.159752 2.690112 2.553633 16 H 4.038832 4.159752 5.001234 3.382143 3.741226 11 12 13 14 15 11 H 0.000000 12 C 2.132297 0.000000 13 H 2.423971 1.035525 0.000000 14 C 3.382119 1.397225 2.099991 0.000000 15 H 3.741240 2.104741 2.994567 1.032978 0.000000 16 H 4.254469 2.132316 2.424062 1.077042 1.769863 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426841 0.131126 0.655724 2 1 0 1.499731 1.160402 0.607559 3 1 0 2.377296 -0.374945 0.679046 4 6 0 0.348336 -0.446126 1.330922 5 1 0 0.402188 -1.448310 1.585949 6 6 0 -0.907488 0.164050 1.277717 7 1 0 -0.967581 1.195199 1.264981 8 1 0 -1.733377 -0.316950 1.774270 9 6 0 -1.426841 -0.131126 -0.655724 10 1 0 -1.499731 -1.160402 -0.607559 11 1 0 -2.377296 0.374945 -0.679046 12 6 0 -0.348336 0.446126 -1.330922 13 1 0 -0.402188 1.448310 -1.585949 14 6 0 0.907488 -0.164050 -1.277717 15 1 0 0.967581 -1.195199 -1.264981 16 1 0 1.733377 0.316950 -1.774270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937510 4.0319533 2.4647023 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2482598117 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= 2.92D-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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -234.543018215 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17673 -10.17673 -10.17672 -10.17672 -10.16092 Alpha occ. eigenvalues -- -10.16092 -0.80898 -0.75416 -0.70041 -0.63555 Alpha occ. eigenvalues -- -0.56422 -0.55614 -0.47599 -0.45205 -0.44222 Alpha occ. eigenvalues -- -0.40794 -0.37461 -0.36679 -0.36422 -0.34780 Alpha occ. eigenvalues -- -0.34182 -0.25078 -0.19745 Alpha virt. eigenvalues -- 0.00346 0.05043 0.11599 0.11704 0.13950 Alpha virt. eigenvalues -- 0.14353 0.15957 0.16976 0.19523 0.19743 Alpha virt. eigenvalues -- 0.20881 0.21769 0.23306 0.31472 0.31789 Alpha virt. eigenvalues -- 0.35867 0.36340 0.50401 0.50524 0.51336 Alpha virt. eigenvalues -- 0.52630 0.57595 0.57653 0.60815 0.63015 Alpha virt. eigenvalues -- 0.63259 0.65065 0.66848 0.73683 0.75347 Alpha virt. eigenvalues -- 0.79773 0.81572 0.84024 0.85067 0.88023 Alpha virt. eigenvalues -- 0.88229 0.91477 0.94199 0.96593 0.97085 Alpha virt. eigenvalues -- 0.97319 0.97967 1.01564 1.08788 1.17386 Alpha virt. eigenvalues -- 1.19828 1.22589 1.22681 1.38258 1.40128 Alpha virt. eigenvalues -- 1.41053 1.53588 1.56488 1.56645 1.73266 Alpha virt. eigenvalues -- 1.74484 1.75592 1.79755 1.82243 1.91299 Alpha virt. eigenvalues -- 2.00783 2.02113 2.05296 2.09206 2.09314 Alpha virt. eigenvalues -- 2.09517 2.24731 2.27103 2.27985 2.28870 Alpha virt. eigenvalues -- 2.32265 2.32640 2.33312 2.52051 2.54525 Alpha virt. eigenvalues -- 2.60764 2.61345 2.77743 2.81133 2.87354 Alpha virt. eigenvalues -- 2.89797 4.17817 4.27905 4.28861 4.42037 Alpha virt. eigenvalues -- 4.42926 4.51392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080769 0.380609 0.362903 0.568320 -0.056268 -0.045335 2 H 0.380609 0.562995 -0.044322 -0.032834 0.006536 -0.009965 3 H 0.362903 -0.044322 0.577929 -0.028368 -0.007689 0.005887 4 C 0.568320 -0.032834 -0.028368 4.785135 0.383437 0.568301 5 H -0.056268 0.006536 -0.007689 0.383437 0.613524 -0.056269 6 C -0.045335 -0.009965 0.005887 0.568301 -0.056269 5.080745 7 H -0.009965 0.005200 -0.000095 -0.032828 0.006536 0.380604 8 H 0.005886 -0.000095 -0.000228 -0.028369 -0.007688 0.362906 9 C -0.023159 -0.000256 0.000592 -0.038262 -0.001235 0.138730 10 H -0.000256 0.000097 -0.000045 -0.006326 0.001608 -0.019496 11 H 0.000592 -0.000045 -0.000002 0.001934 -0.000051 -0.008560 12 C -0.038262 -0.006326 0.001934 -0.051959 -0.000360 -0.038229 13 H -0.001235 0.001608 -0.000051 -0.000360 0.000033 -0.001235 14 C 0.138730 -0.019496 -0.008560 -0.038229 -0.001235 -0.023167 15 H -0.019500 0.002419 -0.002187 -0.006331 0.001608 -0.000256 16 H -0.008556 -0.002189 -0.000711 0.001934 -0.000051 0.000592 7 8 9 10 11 12 1 C -0.009965 0.005886 -0.023159 -0.000256 0.000592 -0.038262 2 H 0.005200 -0.000095 -0.000256 0.000097 -0.000045 -0.006326 3 H -0.000095 -0.000228 0.000592 -0.000045 -0.000002 0.001934 4 C -0.032828 -0.028369 -0.038262 -0.006326 0.001934 -0.051959 5 H 0.006536 -0.007688 -0.001235 0.001608 -0.000051 -0.000360 6 C 0.380604 0.362906 0.138730 -0.019496 -0.008560 -0.038229 7 H 0.563003 -0.044327 -0.019500 0.002419 -0.002187 -0.006331 8 H -0.044327 0.577928 -0.008556 -0.002189 -0.000711 0.001934 9 C -0.019500 -0.008556 5.080769 0.380609 0.362903 0.568320 10 H 0.002419 -0.002189 0.380609 0.562995 -0.044322 -0.032834 11 H -0.002187 -0.000711 0.362903 -0.044322 0.577929 -0.028368 12 C -0.006331 0.001934 0.568320 -0.032834 -0.028368 4.785135 13 H 0.001608 -0.000051 -0.056268 0.006536 -0.007689 0.383437 14 C -0.000256 0.000592 -0.045335 -0.009965 0.005887 0.568301 15 H 0.000096 -0.000045 -0.009965 0.005200 -0.000095 -0.032828 16 H -0.000045 -0.000002 0.005886 -0.000095 -0.000228 -0.028369 13 14 15 16 1 C -0.001235 0.138730 -0.019500 -0.008556 2 H 0.001608 -0.019496 0.002419 -0.002189 3 H -0.000051 -0.008560 -0.002187 -0.000711 4 C -0.000360 -0.038229 -0.006331 0.001934 5 H 0.000033 -0.001235 0.001608 -0.000051 6 C -0.001235 -0.023167 -0.000256 0.000592 7 H 0.001608 -0.000256 0.000096 -0.000045 8 H -0.000051 0.000592 -0.000045 -0.000002 9 C -0.056268 -0.045335 -0.009965 0.005886 10 H 0.006536 -0.009965 0.005200 -0.000095 11 H -0.007689 0.005887 -0.000095 -0.000228 12 C 0.383437 0.568301 -0.032828 -0.028369 13 H 0.613524 -0.056269 0.006536 -0.007688 14 C -0.056269 5.080745 0.380604 0.362906 15 H 0.006536 0.380604 0.563003 -0.044327 16 H -0.007688 0.362906 -0.044327 0.577928 Mulliken charges: 1 1 C -0.335273 2 H 0.156065 3 H 0.143013 4 C -0.045195 5 H 0.117564 6 C -0.335255 7 H 0.156069 8 H 0.143013 9 C -0.335273 10 H 0.156065 11 H 0.143013 12 C -0.045195 13 H 0.117564 14 C -0.335255 15 H 0.156069 16 H 0.143013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036196 4 C 0.072368 6 C -0.036173 9 C -0.036196 12 C 0.072368 14 C -0.036173 Electronic spatial extent (au): = 566.7851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8894 YY= -35.6017 ZZ= -41.8716 XY= -0.2350 XZ= -1.7298 YZ= -0.8722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8981 YY= 2.1859 ZZ= -4.0840 XY= -0.2350 XZ= -1.7298 YZ= -0.8722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.6907 YYYY= -90.1483 ZZZZ= -378.5410 XXXY= 2.8255 XXXZ= -5.6342 YYYX= 4.8394 YYYZ= 12.1171 ZZZX= -12.1657 ZZZY= 8.4112 XXYY= -68.2044 XXZZ= -113.1126 YYZZ= -70.4557 XXYZ= 1.8187 YYXZ= -0.4956 ZZXY= 2.0049 N-N= 2.322482598117D+02 E-N=-1.007072941320D+03 KE= 2.327885898395D+02 Symmetry AG KE= 1.148663517177D+02 Symmetry AU KE= 1.179222381218D+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 -0.005557979 -0.041178108 -0.002011082 2 1 0.003045086 0.042758944 -0.001986523 3 1 0.008289786 -0.003104243 0.001253698 4 6 -0.000254984 0.040214089 -0.003011059 5 1 0.001965219 -0.041068629 0.009548069 6 6 0.002659316 -0.041300821 -0.004305246 7 1 -0.002515184 0.042847212 -0.000493568 8 1 -0.006642876 -0.002898479 0.005233437 9 6 0.005557979 0.041178108 0.002011082 10 1 -0.003045086 -0.042758944 0.001986523 11 1 -0.008289786 0.003104243 -0.001253698 12 6 0.000254984 -0.040214089 0.003011059 13 1 -0.001965219 0.041068629 -0.009548069 14 6 -0.002659316 0.041300821 0.004305246 15 1 0.002515184 -0.042847212 0.000493568 16 1 0.006642876 0.002898479 -0.005233437 ------------------------------------------------------------------- Cartesian Forces: Max 0.042847212 RMS 0.021128326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023857581 RMS 0.007171856 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 --- 0.03286 0.03289 0.06007 0.06320 0.06929 Eigenvalues --- 0.07116 0.10531 0.11479 0.12648 0.12901 Eigenvalues --- 0.13032 0.13935 0.14816 0.17811 0.18791 Eigenvalues --- 0.24235 0.24362 0.26587 0.27552 0.28705 Eigenvalues --- 0.33965 0.34213 0.36135 0.37284 0.39070 Eigenvalues --- 0.39862 0.39866 0.40874 0.42146 0.42666 Eigenvalues --- 0.42867 0.43752 0.45437 0.45563 0.45701 Eigenvalues --- 0.45775 0.45992 0.46052 0.46727 0.47107 Eigenvalues --- 0.47992 0.48577 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50000 RFO step: Lambda=-1.53168546D-02 EMin= 3.28590102D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01018625 RMS(Int)= 0.00026167 Iteration 2 RMS(Cart)= 0.00012597 RMS(Int)= 0.00021291 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021291 ClnCor: largest displacement from symmetrization is 1.26D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.83408 0.00155 0.00000 0.00374 0.00354 2.83762 Y2 2.19284 0.01898 0.00000 0.03197 0.03213 2.22498 Z2 1.14812 -0.00081 0.00000 -0.00271 -0.00269 1.14543 X3 4.49244 0.00383 0.00000 0.01280 0.01267 4.50510 Y3 -0.70854 -0.00460 0.00000 -0.01042 -0.01022 -0.71876 Z3 1.28321 0.00064 0.00000 0.00112 0.00115 1.28436 X5 0.76003 0.00071 0.00000 0.00227 0.00213 0.76216 Y5 -2.73691 -0.02015 0.00000 -0.03594 -0.03601 -2.77292 Z5 2.99701 0.00377 0.00000 0.01055 0.01003 3.00704 X7 -1.82846 -0.00128 0.00000 -0.00382 -0.00363 -1.83209 Y7 2.25860 0.01902 0.00000 0.03208 0.03224 2.29084 Z7 2.39047 -0.00007 0.00000 -0.00074 -0.00082 2.38965 X8 -3.27561 -0.00316 0.00000 -0.01088 -0.01075 -3.28636 Y8 -0.59895 -0.00451 0.00000 -0.01011 -0.00991 -0.60886 Z8 3.35288 0.00245 0.00000 0.00735 0.00730 3.36019 X10 -2.83408 -0.00155 0.00000 -0.00374 -0.00354 -2.83762 Y10 -2.19284 -0.01898 0.00000 -0.03197 -0.03213 -2.22498 Z10 -1.14812 0.00081 0.00000 0.00271 0.00269 -1.14543 X11 -4.49244 -0.00383 0.00000 -0.01280 -0.01267 -4.50510 Y11 0.70854 0.00460 0.00000 0.01042 0.01022 0.71876 Z11 -1.28321 -0.00064 0.00000 -0.00112 -0.00115 -1.28436 X13 -0.76003 -0.00071 0.00000 -0.00227 -0.00213 -0.76216 Y13 2.73691 0.02015 0.00000 0.03594 0.03601 2.77292 Z13 -2.99701 -0.00377 0.00000 -0.01055 -0.01003 -3.00704 X15 1.82846 0.00128 0.00000 0.00382 0.00363 1.83209 Y15 -2.25860 -0.01902 0.00000 -0.03208 -0.03224 -2.29084 Z15 -2.39047 0.00007 0.00000 0.00074 0.00082 -2.38965 X16 3.27561 0.00316 0.00000 0.01088 0.01075 3.28636 Y16 0.59895 0.00451 0.00000 0.01011 0.00991 0.60886 Z16 -3.35288 -0.00245 0.00000 -0.00735 -0.00730 -3.36019 R1 1.95204 0.02385 0.00000 0.05995 0.05980 2.01185 R2 2.03531 0.00325 0.00000 0.00118 0.00139 2.03670 R3 2.64041 -0.00261 0.00000 -0.01115 -0.01080 2.62961 R4 3.82409 -0.00183 0.00000 -0.02520 -0.02495 3.79915 R5 1.95686 0.02173 0.00000 0.05261 0.05268 2.00954 R6 2.64037 -0.00261 0.00000 -0.01113 -0.01078 2.62959 R7 1.95204 0.02386 0.00000 0.05997 0.05982 2.01186 R8 2.03531 0.00324 0.00000 0.00114 0.00134 2.03666 R9 3.82409 -0.00183 0.00000 -0.02520 -0.02495 3.79915 R10 1.95204 0.02385 0.00000 0.05995 0.05980 2.01185 R11 2.03531 0.00325 0.00000 0.00118 0.00139 2.03670 R12 2.64041 -0.00261 0.00000 -0.01115 -0.01080 2.62961 R13 1.95686 0.02173 0.00000 0.05261 0.05268 2.00954 R14 2.64037 -0.00261 0.00000 -0.01113 -0.01078 2.62959 R15 1.95204 0.02386 0.00000 0.05997 0.05982 2.01186 R16 2.03531 0.00324 0.00000 0.00114 0.00134 2.03666 A1 1.98989 -0.00086 0.00000 -0.00868 -0.00868 1.98121 A2 2.08134 -0.00217 0.00000 -0.02072 -0.02060 2.06074 A3 1.68998 -0.00224 0.00000 -0.00972 -0.00972 1.68026 A4 2.06755 0.00246 0.00000 0.01720 0.01689 2.08444 A5 1.75039 0.00184 0.00000 0.01442 0.01427 1.76467 A6 1.77556 0.00123 0.00000 0.01565 0.01526 1.79083 A7 2.06997 -0.00203 0.00000 -0.01600 -0.01601 2.05396 A8 2.08857 0.00368 0.00000 0.02194 0.02159 2.11016 A9 2.07004 -0.00201 0.00000 -0.01585 -0.01586 2.05418 A10 2.08138 -0.00218 0.00000 -0.02087 -0.02075 2.06063 A11 2.06761 0.00245 0.00000 0.01701 0.01668 2.08429 A12 1.77558 0.00123 0.00000 0.01573 0.01535 1.79093 A13 1.98983 -0.00085 0.00000 -0.00865 -0.00865 1.98118 A14 1.68998 -0.00222 0.00000 -0.00949 -0.00950 1.68047 A15 1.75031 0.00186 0.00000 0.01470 0.01456 1.76486 A16 1.68998 -0.00224 0.00000 -0.00972 -0.00972 1.68026 A17 1.75039 0.00184 0.00000 0.01442 0.01427 1.76467 A18 1.77556 0.00123 0.00000 0.01565 0.01526 1.79083 A19 1.98989 -0.00086 0.00000 -0.00868 -0.00868 1.98121 A20 2.08134 -0.00217 0.00000 -0.02072 -0.02060 2.06074 A21 2.06755 0.00246 0.00000 0.01720 0.01689 2.08444 A22 2.06997 -0.00203 0.00000 -0.01600 -0.01601 2.05396 A23 2.08857 0.00368 0.00000 0.02194 0.02159 2.11016 A24 2.07004 -0.00201 0.00000 -0.01585 -0.01586 2.05418 A25 1.77558 0.00123 0.00000 0.01573 0.01535 1.79093 A26 1.68998 -0.00222 0.00000 -0.00949 -0.00950 1.68047 A27 1.75031 0.00186 0.00000 0.01470 0.01456 1.76486 A28 2.08138 -0.00218 0.00000 -0.02087 -0.02075 2.06063 A29 2.06761 0.00245 0.00000 0.01701 0.01668 2.08429 A30 1.98983 -0.00085 0.00000 -0.00865 -0.00865 1.98118 D1 -2.87142 -0.00023 0.00000 -0.00365 -0.00361 -2.87504 D2 0.62376 0.00129 0.00000 0.03055 0.03061 0.65438 D3 -0.31405 -0.00153 0.00000 -0.02873 -0.02870 -0.34275 D4 -3.10204 -0.00001 0.00000 0.00546 0.00553 -3.09652 D5 1.58260 0.00247 0.00000 0.00563 0.00606 1.58865 D6 -1.20540 0.00399 0.00000 0.03983 0.04028 -1.16512 D7 -1.14937 -0.00232 0.00000 -0.01549 -0.01568 -1.16505 D8 3.00730 0.00036 0.00000 0.00534 0.00524 3.01254 D9 0.98290 0.00141 0.00000 0.01355 0.01358 0.99648 D10 3.10934 -0.00125 0.00000 -0.00713 -0.00719 3.10214 D11 0.98282 0.00143 0.00000 0.01370 0.01373 0.99655 D12 -1.04158 0.00248 0.00000 0.02191 0.02207 -1.01951 D13 0.97710 -0.00499 0.00000 -0.03626 -0.03654 0.94056 D14 -1.14941 -0.00231 0.00000 -0.01542 -0.01562 -1.16503 D15 3.10937 -0.00126 0.00000 -0.00721 -0.00728 3.10210 D16 -0.62377 -0.00131 0.00000 -0.03077 -0.03083 -0.65460 D17 3.10198 0.00003 0.00000 -0.00510 -0.00516 3.09681 D18 1.20541 -0.00399 0.00000 -0.03978 -0.04024 1.16517 D19 2.87143 0.00021 0.00000 0.00346 0.00343 2.87486 D20 0.31400 0.00156 0.00000 0.02913 0.02910 0.34309 D21 -1.58257 -0.00247 0.00000 -0.00555 -0.00598 -1.58855 D22 1.14937 0.00232 0.00000 0.01549 0.01568 1.16505 D23 -3.10934 0.00125 0.00000 0.00713 0.00719 -3.10214 D24 -0.97710 0.00499 0.00000 0.03626 0.03654 -0.94056 D25 -3.00730 -0.00036 0.00000 -0.00534 -0.00524 -3.01254 D26 -0.98282 -0.00143 0.00000 -0.01370 -0.01373 -0.99655 D27 1.14941 0.00231 0.00000 0.01542 0.01562 1.16503 D28 -0.98290 -0.00141 0.00000 -0.01355 -0.01358 -0.99648 D29 1.04158 -0.00248 0.00000 -0.02191 -0.02207 1.01951 D30 -3.10937 0.00126 0.00000 0.00721 0.00728 -3.10210 D31 -1.58260 -0.00247 0.00000 -0.00563 -0.00606 -1.58865 D32 1.20540 -0.00399 0.00000 -0.03983 -0.04028 1.16512 D33 2.87142 0.00023 0.00000 0.00365 0.00361 2.87504 D34 -0.62376 -0.00129 0.00000 -0.03055 -0.03061 -0.65438 D35 0.31405 0.00153 0.00000 0.02873 0.02870 0.34275 D36 3.10204 0.00001 0.00000 -0.00546 -0.00553 3.09652 D37 -1.20541 0.00399 0.00000 0.03978 0.04024 -1.16517 D38 0.62377 0.00131 0.00000 0.03077 0.03083 0.65460 D39 -3.10198 -0.00003 0.00000 0.00510 0.00516 -3.09681 D40 1.58257 0.00247 0.00000 0.00555 0.00598 1.58855 D41 -2.87143 -0.00021 0.00000 -0.00346 -0.00343 -2.87486 D42 -0.31400 -0.00156 0.00000 -0.02913 -0.02910 -0.34309 Item Value Threshold Converged? Maximum Force 0.023858 0.000450 NO RMS Force 0.007172 0.000300 NO Maximum Displacement 0.036006 0.001800 NO RMS Displacement 0.010199 0.001200 NO Predicted change in Energy=-8.125049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427901 0.116278 0.650823 2 1 0 1.501606 1.177407 0.606133 3 1 0 2.383999 -0.380353 0.679654 4 6 0 0.349166 -0.437004 1.333873 5 1 0 0.403318 -1.467364 1.591257 6 6 0 -0.911402 0.149253 1.273889 7 1 0 -0.969502 1.212258 1.264549 8 1 0 -1.739064 -0.322193 1.778135 9 6 0 -1.427901 -0.116278 -0.650823 10 1 0 -1.501606 -1.177407 -0.606133 11 1 0 -2.383999 0.380353 -0.679654 12 6 0 -0.349166 0.437004 -1.333873 13 1 0 -0.403318 1.467364 -1.591257 14 6 0 0.911402 -0.149253 -1.273889 15 1 0 0.969502 -1.212258 -1.264549 16 1 0 1.739064 0.322193 -1.778135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064624 0.000000 3 H 1.077774 1.791825 0.000000 4 C 1.391527 2.112828 2.138167 0.000000 5 H 2.107631 3.028451 2.436331 1.063401 0.000000 6 C 2.421082 2.706586 3.390172 1.391519 2.107762 7 H 2.706543 2.557558 3.758255 2.112760 3.028489 8 H 3.390098 3.758236 4.267282 2.138050 2.436420 9 C 3.147058 3.440287 4.046046 2.683253 3.194639 10 H 3.440287 4.004250 4.169709 2.781578 2.922557 11 H 4.046046 4.169709 5.015994 3.491783 4.042305 12 C 2.683253 2.781578 3.491783 2.892822 3.570607 13 H 3.194639 2.922557 4.042305 3.570607 4.403599 14 C 2.010421 2.375468 2.457291 2.683157 3.194468 15 H 2.375666 3.081085 2.544168 2.781660 2.922545 16 H 2.457450 2.544113 2.636330 3.491818 4.042220 6 7 8 9 10 6 C 0.000000 7 H 1.064633 0.000000 8 H 1.077753 1.791798 0.000000 9 C 2.010421 2.375666 2.457450 0.000000 10 H 2.375468 3.081085 2.544113 1.064624 0.000000 11 H 2.457291 2.544168 2.636330 1.077774 1.791825 12 C 2.683157 2.781660 3.491818 1.391527 2.112828 13 H 3.194468 2.922545 4.042220 2.107631 3.028451 14 C 3.146886 3.440229 4.045952 2.421082 2.706586 15 H 3.440229 4.004291 4.169709 2.706543 2.557558 16 H 4.045952 4.169709 5.015942 3.390098 3.758236 11 12 13 14 15 11 H 0.000000 12 C 2.138167 0.000000 13 H 2.436331 1.063401 0.000000 14 C 3.390172 1.391519 2.107762 0.000000 15 H 3.758255 2.112760 3.028489 1.064633 0.000000 16 H 4.267282 2.138050 2.436420 1.077753 1.791798 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427901 0.116278 0.650823 2 1 0 1.501606 1.177407 0.606133 3 1 0 2.383999 -0.380353 0.679654 4 6 0 0.349166 -0.437004 1.333873 5 1 0 0.403318 -1.467364 1.591257 6 6 0 -0.911402 0.149253 1.273889 7 1 0 -0.969502 1.212258 1.264549 8 1 0 -1.739064 -0.322193 1.778135 9 6 0 -1.427901 -0.116278 -0.650823 10 1 0 -1.501606 -1.177407 -0.606133 11 1 0 -2.383999 0.380353 -0.679654 12 6 0 -0.349166 0.437004 -1.333873 13 1 0 -0.403318 1.467364 -1.591257 14 6 0 0.911402 -0.149253 -1.273889 15 1 0 0.969502 -1.212258 -1.264549 16 1 0 1.739064 0.322193 -1.778135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848265 4.0412292 2.4605176 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8460517755 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= 2.89D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001106 0.000043 0.000292 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.553247349 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0085 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 -0.001304195 -0.006962962 -0.005209180 2 1 0.002372957 0.016793062 -0.000684035 3 1 0.006901476 -0.003616799 0.001308084 4 6 0.001173956 0.006972966 0.004069506 5 1 0.000918787 -0.019309274 0.004496262 6 6 -0.001680800 -0.006972138 -0.005175226 7 1 -0.001978191 0.016862271 0.000466007 8 1 -0.005452475 -0.003452259 0.004585090 9 6 0.001304195 0.006962962 0.005209180 10 1 -0.002372957 -0.016793062 0.000684035 11 1 -0.006901476 0.003616799 -0.001308084 12 6 -0.001173956 -0.006972966 -0.004069506 13 1 -0.000918787 0.019309274 -0.004496262 14 6 0.001680800 0.006972138 0.005175226 15 1 0.001978191 -0.016862271 -0.000466007 16 1 0.005452475 0.003452259 -0.004585090 ------------------------------------------------------------------- Cartesian Forces: Max 0.019309274 RMS 0.007409661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010507655 RMS 0.003152773 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-8.13D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1262D-01 Trust test= 1.26D+00 RLast= 2.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03334 0.03361 0.06131 0.06391 0.06938 Eigenvalues --- 0.07182 0.10412 0.11579 0.12754 0.13229 Eigenvalues --- 0.13535 0.14237 0.14886 0.17653 0.19528 Eigenvalues --- 0.24204 0.24385 0.26608 0.27544 0.27936 Eigenvalues --- 0.29191 0.34259 0.34719 0.36492 0.37460 Eigenvalues --- 0.39142 0.39894 0.40056 0.40939 0.42489 Eigenvalues --- 0.42659 0.42918 0.43787 0.45455 0.45647 Eigenvalues --- 0.45742 0.45785 0.45968 0.46740 0.47118 Eigenvalues --- 0.47991 0.50000 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50703 RFO step: Lambda=-1.91820750D-03 EMin= 3.33354589D-02 Quartic linear search produced a step of 0.64323. Iteration 1 RMS(Cart)= 0.01002684 RMS(Int)= 0.00029724 Iteration 2 RMS(Cart)= 0.00007797 RMS(Int)= 0.00024512 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024512 ClnCor: largest displacement from symmetrization is 4.29D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.83762 0.00225 0.00228 0.00438 0.00646 2.84408 Y2 2.22498 0.00810 0.02067 0.01138 0.03218 2.25715 Z2 1.14543 -0.00085 -0.00173 -0.00141 -0.00302 1.14240 X3 4.50510 0.00448 0.00815 0.00848 0.01647 4.52157 Y3 -0.71876 -0.00209 -0.00657 -0.00250 -0.00884 -0.72760 Z3 1.28436 0.00024 0.00074 0.00135 0.00216 1.28652 X5 0.76216 0.00074 0.00137 0.00117 0.00241 0.76457 Y5 -2.77292 -0.01051 -0.02316 -0.01649 -0.03958 -2.81249 Z5 3.00704 0.00339 0.00645 0.00541 0.01133 3.01837 X7 -1.83209 -0.00220 -0.00233 -0.00427 -0.00637 -1.83846 Y7 2.29084 0.00816 0.02074 0.01148 0.03233 2.32317 Z7 2.38965 0.00030 -0.00053 0.00082 0.00031 2.38996 X8 -3.28636 -0.00386 -0.00691 -0.00685 -0.01358 -3.29994 Y8 -0.60886 -0.00199 -0.00637 -0.00232 -0.00845 -0.61731 Z8 3.36019 0.00242 0.00470 0.00534 0.01001 3.37020 X10 -2.83762 -0.00225 -0.00228 -0.00438 -0.00646 -2.84408 Y10 -2.22498 -0.00810 -0.02067 -0.01138 -0.03218 -2.25715 Z10 -1.14543 0.00085 0.00173 0.00141 0.00302 -1.14240 X11 -4.50510 -0.00448 -0.00815 -0.00848 -0.01647 -4.52157 Y11 0.71876 0.00209 0.00657 0.00250 0.00884 0.72760 Z11 -1.28436 -0.00024 -0.00074 -0.00135 -0.00216 -1.28652 X13 -0.76216 -0.00074 -0.00137 -0.00117 -0.00241 -0.76457 Y13 2.77292 0.01051 0.02316 0.01649 0.03958 2.81249 Z13 -3.00704 -0.00339 -0.00645 -0.00541 -0.01133 -3.01837 X15 1.83209 0.00220 0.00233 0.00427 0.00637 1.83846 Y15 -2.29084 -0.00816 -0.02074 -0.01148 -0.03233 -2.32317 Z15 -2.38965 -0.00030 0.00053 -0.00082 -0.00031 -2.38996 X16 3.28636 0.00386 0.00691 0.00685 0.01358 3.29994 Y16 0.60886 0.00199 0.00637 0.00232 0.00845 0.61731 Z16 -3.36019 -0.00242 -0.00470 -0.00534 -0.01001 -3.37020 R1 2.01185 0.00867 0.03847 0.00191 0.04027 2.05212 R2 2.03670 0.00288 0.00089 0.01128 0.01242 2.04912 R3 2.62961 0.00304 -0.00695 0.01738 0.01087 2.64048 R4 3.79915 -0.00094 -0.01605 -0.01088 -0.02680 3.77235 R5 2.00954 0.00880 0.03388 0.00735 0.04144 2.05097 R6 2.62959 0.00304 -0.00694 0.01739 0.01090 2.64049 R7 2.01186 0.00868 0.03848 0.00196 0.04033 2.05220 R8 2.03666 0.00287 0.00086 0.01129 0.01241 2.04906 R9 3.79915 -0.00094 -0.01605 -0.01088 -0.02680 3.77235 R10 2.01185 0.00867 0.03847 0.00191 0.04027 2.05212 R11 2.03670 0.00288 0.00089 0.01128 0.01242 2.04912 R12 2.62961 0.00304 -0.00695 0.01738 0.01087 2.64048 R13 2.00954 0.00880 0.03388 0.00735 0.04144 2.05097 R14 2.62959 0.00304 -0.00694 0.01739 0.01090 2.64049 R15 2.01186 0.00868 0.03848 0.00196 0.04033 2.05220 R16 2.03666 0.00287 0.00086 0.01129 0.01241 2.04906 A1 1.98121 0.00033 -0.00558 0.00284 -0.00286 1.97835 A2 2.06074 -0.00024 -0.01325 0.00203 -0.01123 2.04951 A3 1.68026 -0.00010 -0.00625 0.00851 0.00220 1.68246 A4 2.08444 -0.00068 0.01086 -0.01372 -0.00329 2.08114 A5 1.76467 0.00062 0.00918 0.00047 0.00952 1.77419 A6 1.79083 0.00052 0.00982 0.00707 0.01671 1.80754 A7 2.05396 0.00014 -0.01030 0.00350 -0.00712 2.04684 A8 2.11016 -0.00060 0.01389 -0.01723 -0.00409 2.10607 A9 2.05418 0.00015 -0.01020 0.00357 -0.00696 2.04722 A10 2.06063 -0.00025 -0.01335 0.00191 -0.01144 2.04918 A11 2.08429 -0.00069 0.01073 -0.01384 -0.00356 2.08073 A12 1.79093 0.00052 0.00987 0.00716 0.01686 1.80779 A13 1.98118 0.00033 -0.00556 0.00281 -0.00289 1.97829 A14 1.68047 -0.00009 -0.00611 0.00866 0.00250 1.68297 A15 1.76486 0.00064 0.00936 0.00066 0.00991 1.77477 A16 1.68026 -0.00010 -0.00625 0.00851 0.00220 1.68246 A17 1.76467 0.00062 0.00918 0.00047 0.00952 1.77419 A18 1.79083 0.00052 0.00982 0.00707 0.01671 1.80754 A19 1.98121 0.00033 -0.00558 0.00284 -0.00286 1.97835 A20 2.06074 -0.00024 -0.01325 0.00203 -0.01123 2.04951 A21 2.08444 -0.00068 0.01086 -0.01372 -0.00329 2.08114 A22 2.05396 0.00014 -0.01030 0.00350 -0.00712 2.04684 A23 2.11016 -0.00060 0.01389 -0.01723 -0.00409 2.10607 A24 2.05418 0.00015 -0.01020 0.00357 -0.00696 2.04722 A25 1.79093 0.00052 0.00987 0.00716 0.01686 1.80779 A26 1.68047 -0.00009 -0.00611 0.00866 0.00250 1.68297 A27 1.76486 0.00064 0.00936 0.00066 0.00991 1.77477 A28 2.06063 -0.00025 -0.01335 0.00191 -0.01144 2.04918 A29 2.08429 -0.00069 0.01073 -0.01384 -0.00356 2.08073 A30 1.98118 0.00033 -0.00556 0.00281 -0.00289 1.97829 D1 -2.87504 0.00000 -0.00232 -0.00719 -0.00955 -2.88458 D2 0.65438 0.00085 0.01969 0.02092 0.04053 0.69491 D3 -0.34275 -0.00091 -0.01846 -0.02159 -0.03989 -0.38264 D4 -3.09652 -0.00007 0.00355 0.00652 0.01019 -3.08633 D5 1.58865 -0.00010 0.00390 -0.02236 -0.01804 1.57061 D6 -1.16512 0.00074 0.02591 0.00575 0.03204 -1.13308 D7 -1.16505 0.00036 -0.01009 0.00619 -0.00414 -1.16919 D8 3.01254 0.00052 0.00337 -0.00051 0.00268 3.01522 D9 0.99648 0.00006 0.00874 -0.00592 0.00283 0.99931 D10 3.10214 -0.00009 -0.00463 0.00084 -0.00384 3.09830 D11 0.99655 0.00007 0.00883 -0.00587 0.00297 0.99952 D12 -1.01951 -0.00039 0.01420 -0.01128 0.00312 -1.01639 D13 0.94056 0.00021 -0.02350 0.01294 -0.01087 0.92970 D14 -1.16503 0.00037 -0.01005 0.00624 -0.00405 -1.16908 D15 3.10210 -0.00009 -0.00468 0.00083 -0.00390 3.09819 D16 -0.65460 -0.00086 -0.01983 -0.02107 -0.04081 -0.69541 D17 3.09681 0.00009 -0.00332 -0.00622 -0.00966 3.08716 D18 1.16517 -0.00074 -0.02588 -0.00571 -0.03196 1.13321 D19 2.87486 -0.00001 0.00221 0.00705 0.00931 2.88417 D20 0.34309 0.00093 0.01872 0.02191 0.04046 0.38355 D21 -1.58855 0.00010 -0.00385 0.02242 0.01816 -1.57040 D22 1.16505 -0.00036 0.01009 -0.00619 0.00414 1.16919 D23 -3.10214 0.00009 0.00463 -0.00084 0.00384 -3.09830 D24 -0.94056 -0.00021 0.02350 -0.01294 0.01087 -0.92970 D25 -3.01254 -0.00052 -0.00337 0.00051 -0.00268 -3.01522 D26 -0.99655 -0.00007 -0.00883 0.00587 -0.00297 -0.99952 D27 1.16503 -0.00037 0.01005 -0.00624 0.00405 1.16908 D28 -0.99648 -0.00006 -0.00874 0.00592 -0.00283 -0.99931 D29 1.01951 0.00039 -0.01420 0.01128 -0.00312 1.01639 D30 -3.10210 0.00009 0.00468 -0.00083 0.00390 -3.09819 D31 -1.58865 0.00010 -0.00390 0.02236 0.01804 -1.57061 D32 1.16512 -0.00074 -0.02591 -0.00575 -0.03204 1.13308 D33 2.87504 0.00000 0.00232 0.00719 0.00955 2.88458 D34 -0.65438 -0.00085 -0.01969 -0.02092 -0.04053 -0.69491 D35 0.34275 0.00091 0.01846 0.02159 0.03989 0.38264 D36 3.09652 0.00007 -0.00355 -0.00652 -0.01019 3.08633 D37 -1.16517 0.00074 0.02588 0.00571 0.03196 -1.13321 D38 0.65460 0.00086 0.01983 0.02107 0.04081 0.69541 D39 -3.09681 -0.00009 0.00332 0.00622 0.00966 -3.08716 D40 1.58855 -0.00010 0.00385 -0.02242 -0.01816 1.57040 D41 -2.87486 0.00001 -0.00221 -0.00705 -0.00931 -2.88417 D42 -0.34309 -0.00093 -0.01872 -0.02191 -0.04046 -0.38355 Item Value Threshold Converged? Maximum Force 0.010508 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.039578 0.001800 NO RMS Displacement 0.010020 0.001200 NO Predicted change in Energy=-2.308898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429614 0.111831 0.643756 2 1 0 1.505024 1.194434 0.604535 3 1 0 2.392714 -0.385029 0.680794 4 6 0 0.352842 -0.433281 1.347893 5 1 0 0.404591 -1.488307 1.597251 6 6 0 -0.916743 0.144850 1.268327 7 1 0 -0.972873 1.229368 1.264713 8 1 0 -1.746251 -0.326667 1.783432 9 6 0 -1.429614 -0.111831 -0.643756 10 1 0 -1.505024 -1.194434 -0.604535 11 1 0 -2.392714 0.385029 -0.680794 12 6 0 -0.352842 0.433281 -1.347893 13 1 0 -0.404591 1.488307 -1.597251 14 6 0 0.916743 -0.144850 -1.268327 15 1 0 0.972873 -1.229368 -1.264713 16 1 0 1.746251 0.326667 -1.783432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085935 0.000000 3 H 1.084345 1.813426 0.000000 4 C 1.397281 2.128277 2.146725 0.000000 5 H 2.126092 3.064889 2.451479 1.085328 0.000000 6 C 2.428285 2.721618 3.402716 1.397287 2.126339 7 H 2.721474 2.564572 3.778150 2.128108 3.064922 8 H 3.402537 3.778139 4.283719 2.146451 2.451569 9 C 3.143707 3.446253 4.054536 2.692052 3.206416 10 H 3.446253 4.028516 4.183249 2.800535 2.929309 11 H 4.054536 4.183249 5.034605 3.510454 4.064947 12 C 2.692052 2.800535 3.510454 2.918250 3.597232 13 H 3.206416 2.929309 4.064947 3.597232 4.440703 14 C 1.996242 2.376419 2.456675 2.691799 3.206043 15 H 2.376905 3.106781 2.552226 2.800697 2.929305 16 H 2.457164 2.552174 2.645154 3.510599 4.064873 6 7 8 9 10 6 C 0.000000 7 H 1.085976 0.000000 8 H 1.084318 1.813403 0.000000 9 C 1.996242 2.376905 2.457164 0.000000 10 H 2.376419 3.106781 2.552174 1.085935 0.000000 11 H 2.456675 2.552226 2.645154 1.084345 1.813426 12 C 2.691799 2.800697 3.510599 1.397281 2.128277 13 H 3.206043 2.929305 4.064873 2.126092 3.064889 14 C 3.143279 3.446072 4.054358 2.428285 2.721618 15 H 3.446072 4.028561 4.183263 2.721474 2.564572 16 H 4.054358 4.183263 5.034573 3.402537 3.778139 11 12 13 14 15 11 H 0.000000 12 C 2.146725 0.000000 13 H 2.451479 1.085328 0.000000 14 C 3.402716 1.397287 2.126339 0.000000 15 H 3.778150 2.128108 3.064922 1.085976 0.000000 16 H 4.283719 2.146451 2.451569 1.084318 1.813403 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429614 0.111831 0.643756 2 1 0 1.505024 1.194434 0.604535 3 1 0 2.392714 -0.385029 0.680794 4 6 0 0.352842 -0.433281 1.347893 5 1 0 0.404591 -1.488307 1.597251 6 6 0 -0.916743 0.144850 1.268327 7 1 0 -0.972873 1.229368 1.264713 8 1 0 -1.746251 -0.326667 1.783432 9 6 0 -1.429614 -0.111831 -0.643756 10 1 0 -1.505024 -1.194434 -0.604535 11 1 0 -2.392714 0.385029 -0.680794 12 6 0 -0.352842 0.433281 -1.347893 13 1 0 -0.404591 1.488307 -1.597251 14 6 0 0.916743 -0.144850 -1.268327 15 1 0 0.972873 -1.229368 -1.264713 16 1 0 1.746251 0.326667 -1.783432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5559486 4.0226565 2.4477332 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8452881293 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= 3.01D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000336 0.000034 -0.000097 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556285072 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 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 0.000235505 0.005899583 -0.003645407 2 1 0.001827201 0.001670766 0.000079808 3 1 0.002833964 -0.001306628 0.000804157 4 6 0.000346585 -0.006355897 0.001557006 5 1 0.000329832 -0.003933143 0.001513781 6 6 -0.001886677 0.005933056 -0.003076117 7 1 -0.001536799 0.001707186 0.000933564 8 1 -0.002141499 -0.001249361 0.002088067 9 6 -0.000235505 -0.005899583 0.003645407 10 1 -0.001827201 -0.001670766 -0.000079808 11 1 -0.002833964 0.001306628 -0.000804157 12 6 -0.000346585 0.006355897 -0.001557006 13 1 -0.000329832 0.003933143 -0.001513781 14 6 0.001886677 -0.005933056 0.003076117 15 1 0.001536799 -0.001707186 -0.000933564 16 1 0.002141499 0.001249361 -0.002088067 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355897 RMS 0.002816329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003024530 RMS 0.001069089 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.04D-03 DEPred=-2.31D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2666D-01 Trust test= 1.32D+00 RLast= 2.09D-01 DXMaxT set to 6.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03393 0.03481 0.06300 0.06473 0.06544 Eigenvalues --- 0.07293 0.10263 0.11563 0.12798 0.13183 Eigenvalues --- 0.13581 0.14704 0.14864 0.17700 0.18663 Eigenvalues --- 0.22824 0.24277 0.24383 0.27878 0.28003 Eigenvalues --- 0.29464 0.34475 0.35235 0.36844 0.37656 Eigenvalues --- 0.39272 0.39895 0.40278 0.41014 0.42474 Eigenvalues --- 0.42680 0.43011 0.43782 0.45475 0.45674 Eigenvalues --- 0.45755 0.45796 0.45950 0.46744 0.47144 Eigenvalues --- 0.47998 0.50000 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.52747 RFO step: Lambda=-4.56004078D-04 EMin= 3.39326688D-02 Quartic linear search produced a step of 0.20205. Iteration 1 RMS(Cart)= 0.00386821 RMS(Int)= 0.00003611 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003437 ClnCor: largest displacement from symmetrization is 1.22D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.84408 0.00168 0.00131 0.00296 0.00424 2.84832 Y2 2.25715 0.00126 0.00650 0.00412 0.01061 2.26777 Z2 1.14240 -0.00046 -0.00061 -0.00060 -0.00119 1.14122 X3 4.52157 0.00229 0.00333 0.00250 0.00579 4.52737 Y3 -0.72760 -0.00009 -0.00179 0.00032 -0.00144 -0.72904 Z3 1.28652 0.00000 0.00044 0.00052 0.00099 1.28750 X5 0.76457 0.00028 0.00049 0.00027 0.00075 0.76532 Y5 -2.81249 -0.00283 -0.00800 -0.00699 -0.01497 -2.82747 Z5 3.01837 0.00126 0.00229 0.00152 0.00377 3.02214 X7 -1.83846 -0.00169 -0.00129 -0.00283 -0.00409 -1.84255 Y7 2.32317 0.00130 0.00653 0.00418 0.01070 2.33387 Z7 2.38996 0.00040 0.00006 0.00086 0.00094 2.39090 X8 -3.29994 -0.00203 -0.00274 -0.00200 -0.00470 -3.30464 Y8 -0.61731 -0.00004 -0.00171 0.00035 -0.00133 -0.61864 Z8 3.37020 0.00111 0.00202 0.00164 0.00367 3.37386 X10 -2.84408 -0.00168 -0.00131 -0.00296 -0.00424 -2.84832 Y10 -2.25715 -0.00126 -0.00650 -0.00412 -0.01061 -2.26777 Z10 -1.14240 0.00046 0.00061 0.00060 0.00119 -1.14122 X11 -4.52157 -0.00229 -0.00333 -0.00250 -0.00579 -4.52737 Y11 0.72760 0.00009 0.00179 -0.00032 0.00144 0.72904 Z11 -1.28652 0.00000 -0.00044 -0.00052 -0.00099 -1.28750 X13 -0.76457 -0.00028 -0.00049 -0.00027 -0.00075 -0.76532 Y13 2.81249 0.00283 0.00800 0.00699 0.01497 2.82747 Z13 -3.01837 -0.00126 -0.00229 -0.00152 -0.00377 -3.02214 X15 1.83846 0.00169 0.00129 0.00283 0.00409 1.84255 Y15 -2.32317 -0.00130 -0.00653 -0.00418 -0.01070 -2.33387 Z15 -2.38996 -0.00040 -0.00006 -0.00086 -0.00094 -2.39090 X16 3.29994 0.00203 0.00274 0.00200 0.00470 3.30464 Y16 0.61731 0.00004 0.00171 -0.00035 0.00133 0.61864 Z16 -3.37020 -0.00111 -0.00202 -0.00164 -0.00367 -3.37386 R1 2.05212 0.00040 0.00814 -0.00126 0.00689 2.05901 R2 2.04912 0.00107 0.00251 0.00440 0.00695 2.05606 R3 2.64048 0.00301 0.00220 0.00721 0.00947 2.64995 R4 3.77235 -0.00088 -0.00541 -0.01258 -0.01802 3.75433 R5 2.05097 0.00114 0.00837 0.00042 0.00882 2.05979 R6 2.64049 0.00302 0.00220 0.00725 0.00952 2.65001 R7 2.05220 0.00039 0.00815 -0.00127 0.00690 2.05909 R8 2.04906 0.00108 0.00251 0.00439 0.00694 2.05600 R9 3.77235 -0.00088 -0.00541 -0.01258 -0.01802 3.75433 R10 2.05212 0.00040 0.00814 -0.00126 0.00689 2.05901 R11 2.04912 0.00107 0.00251 0.00440 0.00695 2.05606 R12 2.64048 0.00301 0.00220 0.00721 0.00947 2.64995 R13 2.05097 0.00114 0.00837 0.00042 0.00882 2.05979 R14 2.64049 0.00302 0.00220 0.00725 0.00952 2.65001 R15 2.05220 0.00039 0.00815 -0.00127 0.00690 2.05909 R16 2.04906 0.00108 0.00251 0.00439 0.00694 2.05600 A1 1.97835 0.00024 -0.00058 0.00046 -0.00018 1.97816 A2 2.04951 0.00047 -0.00227 0.00403 0.00173 2.05124 A3 1.68246 0.00076 0.00045 0.00679 0.00722 1.68969 A4 2.08114 -0.00112 -0.00067 -0.00690 -0.00761 2.07354 A5 1.77419 0.00014 0.00192 0.00167 0.00357 1.77776 A6 1.80754 -0.00012 0.00338 -0.00358 -0.00021 1.80734 A7 2.04684 0.00067 -0.00144 0.00549 0.00398 2.05082 A8 2.10607 -0.00125 -0.00083 -0.00612 -0.00704 2.09904 A9 2.04722 0.00067 -0.00141 0.00545 0.00398 2.05120 A10 2.04918 0.00047 -0.00231 0.00402 0.00167 2.05086 A11 2.08073 -0.00111 -0.00072 -0.00687 -0.00762 2.07310 A12 1.80779 -0.00012 0.00341 -0.00363 -0.00022 1.80756 A13 1.97829 0.00024 -0.00058 0.00048 -0.00017 1.97812 A14 1.68297 0.00076 0.00051 0.00674 0.00724 1.69022 A15 1.77477 0.00015 0.00200 0.00166 0.00364 1.77841 A16 1.68246 0.00076 0.00045 0.00679 0.00722 1.68969 A17 1.77419 0.00014 0.00192 0.00167 0.00357 1.77776 A18 1.80754 -0.00012 0.00338 -0.00358 -0.00021 1.80734 A19 1.97835 0.00024 -0.00058 0.00046 -0.00018 1.97816 A20 2.04951 0.00047 -0.00227 0.00403 0.00173 2.05124 A21 2.08114 -0.00112 -0.00067 -0.00690 -0.00761 2.07354 A22 2.04684 0.00067 -0.00144 0.00549 0.00398 2.05082 A23 2.10607 -0.00125 -0.00083 -0.00612 -0.00704 2.09904 A24 2.04722 0.00067 -0.00141 0.00545 0.00398 2.05120 A25 1.80779 -0.00012 0.00341 -0.00363 -0.00022 1.80756 A26 1.68297 0.00076 0.00051 0.00674 0.00724 1.69022 A27 1.77477 0.00015 0.00200 0.00166 0.00364 1.77841 A28 2.04918 0.00047 -0.00231 0.00402 0.00167 2.05086 A29 2.08073 -0.00111 -0.00072 -0.00687 -0.00762 2.07310 A30 1.97829 0.00024 -0.00058 0.00048 -0.00017 1.97812 D1 -2.88458 0.00048 -0.00193 0.01024 0.00829 -2.87630 D2 0.69491 0.00009 0.00819 -0.00324 0.00492 0.69982 D3 -0.38264 -0.00009 -0.00806 0.00653 -0.00149 -0.38412 D4 -3.08633 -0.00048 0.00206 -0.00694 -0.00485 -3.09119 D5 1.57061 -0.00053 -0.00364 0.00275 -0.00087 1.56974 D6 -1.13308 -0.00093 0.00647 -0.01073 -0.00424 -1.13732 D7 -1.16919 0.00081 -0.00084 0.00476 0.00390 -1.16529 D8 3.01522 0.00008 0.00054 -0.00086 -0.00034 3.01488 D9 0.99931 -0.00042 0.00057 -0.00364 -0.00308 0.99623 D10 3.09830 0.00031 -0.00078 0.00200 0.00121 3.09951 D11 0.99952 -0.00041 0.00060 -0.00362 -0.00303 0.99650 D12 -1.01639 -0.00091 0.00063 -0.00640 -0.00576 -1.02215 D13 0.92970 0.00154 -0.00220 0.01041 0.00819 0.93789 D14 -1.16908 0.00081 -0.00082 0.00479 0.00395 -1.16513 D15 3.09819 0.00032 -0.00079 0.00201 0.00122 3.09941 D16 -0.69541 -0.00009 -0.00825 0.00330 -0.00492 -0.70033 D17 3.08716 0.00048 -0.00195 0.00689 0.00491 3.09206 D18 1.13321 0.00092 -0.00646 0.01071 0.00423 1.13744 D19 2.88417 -0.00048 0.00188 -0.01019 -0.00829 2.87589 D20 0.38355 0.00009 0.00818 -0.00660 0.00154 0.38509 D21 -1.57040 0.00053 0.00367 -0.00278 0.00086 -1.56953 D22 1.16919 -0.00081 0.00084 -0.00476 -0.00390 1.16529 D23 -3.09830 -0.00031 0.00078 -0.00200 -0.00121 -3.09951 D24 -0.92970 -0.00154 0.00220 -0.01041 -0.00819 -0.93789 D25 -3.01522 -0.00008 -0.00054 0.00086 0.00034 -3.01488 D26 -0.99952 0.00041 -0.00060 0.00362 0.00303 -0.99650 D27 1.16908 -0.00081 0.00082 -0.00479 -0.00395 1.16513 D28 -0.99931 0.00042 -0.00057 0.00364 0.00308 -0.99623 D29 1.01639 0.00091 -0.00063 0.00640 0.00576 1.02215 D30 -3.09819 -0.00032 0.00079 -0.00201 -0.00122 -3.09941 D31 -1.57061 0.00053 0.00364 -0.00275 0.00087 -1.56974 D32 1.13308 0.00093 -0.00647 0.01073 0.00424 1.13732 D33 2.88458 -0.00048 0.00193 -0.01024 -0.00829 2.87630 D34 -0.69491 -0.00009 -0.00819 0.00324 -0.00492 -0.69982 D35 0.38264 0.00009 0.00806 -0.00653 0.00149 0.38412 D36 3.08633 0.00048 -0.00206 0.00694 0.00485 3.09119 D37 -1.13321 -0.00092 0.00646 -0.01071 -0.00423 -1.13744 D38 0.69541 0.00009 0.00825 -0.00330 0.00492 0.70033 D39 -3.08716 -0.00048 0.00195 -0.00689 -0.00491 -3.09206 D40 1.57040 -0.00053 -0.00367 0.00278 -0.00086 1.56953 D41 -2.88417 0.00048 -0.00188 0.01019 0.00829 -2.87589 D42 -0.38355 -0.00009 -0.00818 0.00660 -0.00154 -0.38509 Item Value Threshold Converged? Maximum Force 0.003025 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.014974 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-3.108649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430165 0.113749 0.638406 2 1 0 1.507267 1.200050 0.603907 3 1 0 2.395779 -0.385792 0.681316 4 6 0 0.352304 -0.437329 1.346189 5 1 0 0.404988 -1.496231 1.599246 6 6 0 -0.919915 0.146802 1.263900 7 1 0 -0.975035 1.235031 1.265207 8 1 0 -1.748739 -0.327370 1.785372 9 6 0 -1.430165 -0.113749 -0.638406 10 1 0 -1.507267 -1.200050 -0.603907 11 1 0 -2.395779 0.385792 -0.681316 12 6 0 -0.352304 0.437329 -1.346189 13 1 0 -0.404988 1.496231 -1.599246 14 6 0 0.919915 -0.146802 -1.263900 15 1 0 0.975035 -1.235031 -1.265207 16 1 0 1.748739 0.327370 -1.785372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089580 0.000000 3 H 1.088022 1.819434 0.000000 4 C 1.402294 2.136804 2.149536 0.000000 5 H 2.136876 3.078255 2.457422 1.089994 0.000000 6 C 2.432121 2.726928 3.408355 1.402327 2.137144 7 H 2.726746 2.569118 3.785549 2.136627 3.078285 8 H 3.408159 3.785558 4.289450 2.149268 2.457523 9 C 3.140620 3.449336 4.056294 2.687102 3.207200 10 H 3.449336 4.038157 4.189103 2.800468 2.932290 11 H 4.056294 4.189103 5.040945 3.512870 4.072747 12 C 2.687102 2.800468 3.512870 2.917259 3.603850 13 H 3.207200 2.932290 4.072747 3.603850 4.454352 14 C 1.986708 2.376488 2.453396 2.686848 3.206823 15 H 2.376993 3.115522 2.555127 2.800628 2.932282 16 H 2.453941 2.555100 2.647982 3.513043 4.072693 6 7 8 9 10 6 C 0.000000 7 H 1.089625 0.000000 8 H 1.087989 1.819419 0.000000 9 C 1.986708 2.376993 2.453941 0.000000 10 H 2.376488 3.115522 2.555100 1.089580 0.000000 11 H 2.453396 2.555127 2.647982 1.088022 1.819434 12 C 2.686848 2.800628 3.513043 1.402294 2.136804 13 H 3.206823 2.932282 4.072693 2.136876 3.078255 14 C 3.140215 3.449157 4.056153 2.432121 2.726928 15 H 3.449157 4.038190 4.189133 2.726746 2.569118 16 H 4.056153 4.189133 5.040958 3.408159 3.785558 11 12 13 14 15 11 H 0.000000 12 C 2.149536 0.000000 13 H 2.457422 1.089994 0.000000 14 C 3.408355 1.402327 2.137144 0.000000 15 H 3.785549 2.136627 3.078285 1.089625 0.000000 16 H 4.289450 2.149268 2.457523 1.087989 1.819419 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430165 0.113749 0.638406 2 1 0 1.507267 1.200050 0.603907 3 1 0 2.395779 -0.385792 0.681316 4 6 0 0.352304 -0.437329 1.346189 5 1 0 0.404988 -1.496231 1.599246 6 6 0 -0.919915 0.146802 1.263900 7 1 0 -0.975035 1.235031 1.265207 8 1 0 -1.748739 -0.327370 1.785372 9 6 0 -1.430165 -0.113749 -0.638406 10 1 0 -1.507267 -1.200050 -0.603907 11 1 0 -2.395779 0.385792 -0.681316 12 6 0 -0.352304 0.437329 -1.346189 13 1 0 -0.404988 1.496231 -1.599246 14 6 0 0.919915 -0.146802 -1.263900 15 1 0 0.975035 -1.235031 -1.265207 16 1 0 1.748739 0.327370 -1.785372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361211 4.0341936 2.4507080 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5804836177 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= 3.06D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000013 0.000023 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556711365 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0100 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 -0.000073955 0.003991449 -0.001930081 2 1 0.001448635 -0.000895634 0.000271652 3 1 0.000910208 0.000117743 0.000484573 4 6 0.000200953 -0.004231232 0.000949731 5 1 0.000081250 -0.000630088 0.000409748 6 6 -0.000792143 0.004004908 -0.001735780 7 1 -0.001185094 -0.000871694 0.000929469 8 1 -0.000600132 0.000124678 0.000844104 9 6 0.000073955 -0.003991449 0.001930081 10 1 -0.001448635 0.000895634 -0.000271652 11 1 -0.000910208 -0.000117743 -0.000484573 12 6 -0.000200953 0.004231232 -0.000949731 13 1 -0.000081250 0.000630088 -0.000409748 14 6 0.000792143 -0.004004908 0.001735780 15 1 0.001185094 0.000871694 -0.000929469 16 1 0.000600132 -0.000124678 -0.000844104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231232 RMS 0.001669922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533198 RMS 0.000521206 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.26D-04 DEPred=-3.11D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 1.0539D+00 1.9502D-01 Trust test= 1.37D+00 RLast= 6.50D-02 DXMaxT set to 6.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03413 0.03483 0.05590 0.06370 0.06612 Eigenvalues --- 0.07338 0.10251 0.11402 0.11512 0.12793 Eigenvalues --- 0.13133 0.13784 0.14833 0.17755 0.18250 Eigenvalues --- 0.24409 0.24420 0.25479 0.28006 0.28076 Eigenvalues --- 0.29535 0.34506 0.35327 0.36910 0.37765 Eigenvalues --- 0.39307 0.39882 0.40308 0.41055 0.42539 Eigenvalues --- 0.42695 0.43033 0.43766 0.45476 0.45664 Eigenvalues --- 0.45790 0.45797 0.45959 0.46737 0.47147 Eigenvalues --- 0.48001 0.48479 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50001 RFO step: Lambda=-8.09648228D-05 EMin= 3.41337103D-02 Quartic linear search produced a step of 0.56263. Iteration 1 RMS(Cart)= 0.00250572 RMS(Int)= 0.00002010 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001710 ClnCor: largest displacement from symmetrization is 1.46D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.84832 0.00102 0.00238 0.00182 0.00419 2.85251 Y2 2.26777 -0.00015 0.00597 -0.00168 0.00428 2.27204 Z2 1.14122 -0.00010 -0.00067 0.00041 -0.00027 1.14095 X3 4.52737 0.00086 0.00326 -0.00078 0.00246 4.52982 Y3 -0.72904 0.00039 -0.00081 0.00198 0.00118 -0.72786 Z3 1.28750 0.00005 0.00055 0.00029 0.00087 1.28837 X5 0.76532 0.00009 0.00042 -0.00010 0.00032 0.76563 Y5 -2.82747 -0.00073 -0.00842 0.00048 -0.00797 -2.83543 Z5 3.02214 0.00046 0.00212 -0.00027 0.00184 3.02397 X7 -1.84255 -0.00098 -0.00230 -0.00150 -0.00379 -1.84634 Y7 2.33387 -0.00013 0.00602 -0.00165 0.00435 2.33822 Z7 2.39090 0.00039 0.00053 0.00122 0.00172 2.39262 X8 -3.30464 -0.00076 -0.00265 0.00078 -0.00184 -3.30648 Y8 -0.61864 0.00040 -0.00075 0.00193 0.00120 -0.61744 Z8 3.37386 0.00043 0.00206 -0.00021 0.00187 3.37573 X10 -2.84832 -0.00102 -0.00238 -0.00182 -0.00419 -2.85251 Y10 -2.26777 0.00015 -0.00597 0.00168 -0.00428 -2.27204 Z10 -1.14122 0.00010 0.00067 -0.00041 0.00027 -1.14095 X11 -4.52737 -0.00086 -0.00326 0.00078 -0.00246 -4.52982 Y11 0.72904 -0.00039 0.00081 -0.00198 -0.00118 0.72786 Z11 -1.28750 -0.00005 -0.00055 -0.00029 -0.00087 -1.28837 X13 -0.76532 -0.00009 -0.00042 0.00010 -0.00032 -0.76563 Y13 2.82747 0.00073 0.00842 -0.00048 0.00797 2.83543 Z13 -3.02214 -0.00046 -0.00212 0.00027 -0.00184 -3.02397 X15 1.84255 0.00098 0.00230 0.00150 0.00379 1.84634 Y15 -2.33387 0.00013 -0.00602 0.00165 -0.00435 -2.33822 Z15 -2.39090 -0.00039 -0.00053 -0.00122 -0.00172 -2.39262 X16 3.30464 0.00076 0.00265 -0.00078 0.00184 3.30648 Y16 0.61864 -0.00040 0.00075 -0.00193 -0.00120 0.61744 Z16 -3.37386 -0.00043 -0.00206 0.00021 -0.00187 -3.37573 R1 2.05901 -0.00073 0.00388 -0.00358 0.00032 2.05932 R2 2.05606 0.00019 0.00391 0.00038 0.00431 2.06037 R3 2.64995 0.00153 0.00533 0.00133 0.00669 2.65664 R4 3.75433 -0.00039 -0.01014 -0.00339 -0.01352 3.74081 R5 2.05979 -0.00010 0.00496 -0.00269 0.00226 2.06205 R6 2.65001 0.00153 0.00536 0.00132 0.00671 2.65673 R7 2.05909 -0.00073 0.00388 -0.00358 0.00032 2.05941 R8 2.05600 0.00020 0.00390 0.00040 0.00433 2.06033 R9 3.75433 -0.00039 -0.01014 -0.00339 -0.01352 3.74081 R10 2.05901 -0.00073 0.00388 -0.00358 0.00032 2.05932 R11 2.05606 0.00019 0.00391 0.00038 0.00431 2.06037 R12 2.64995 0.00153 0.00533 0.00133 0.00669 2.65664 R13 2.05979 -0.00010 0.00496 -0.00269 0.00226 2.06205 R14 2.65001 0.00153 0.00536 0.00132 0.00671 2.65673 R15 2.05909 -0.00073 0.00388 -0.00358 0.00032 2.05941 R16 2.05600 0.00020 0.00390 0.00040 0.00433 2.06033 A1 1.97816 -0.00009 -0.00010 -0.00158 -0.00173 1.97644 A2 2.05124 0.00037 0.00097 0.00250 0.00346 2.05470 A3 1.68969 0.00053 0.00406 0.00255 0.00662 1.69630 A4 2.07354 -0.00055 -0.00428 -0.00194 -0.00621 2.06733 A5 1.77776 0.00006 0.00201 0.00036 0.00235 1.78011 A6 1.80734 -0.00011 -0.00012 -0.00105 -0.00120 1.80614 A7 2.05082 0.00038 0.00224 0.00199 0.00422 2.05504 A8 2.09904 -0.00070 -0.00396 -0.00266 -0.00661 2.09243 A9 2.05120 0.00037 0.00224 0.00197 0.00421 2.05540 A10 2.05086 0.00037 0.00094 0.00251 0.00344 2.05429 A11 2.07310 -0.00055 -0.00429 -0.00193 -0.00620 2.06690 A12 1.80756 -0.00011 -0.00013 -0.00106 -0.00121 1.80635 A13 1.97812 -0.00009 -0.00009 -0.00159 -0.00173 1.97639 A14 1.69022 0.00053 0.00407 0.00253 0.00661 1.69682 A15 1.77841 0.00006 0.00205 0.00035 0.00238 1.78079 A16 1.68969 0.00053 0.00406 0.00255 0.00662 1.69630 A17 1.77776 0.00006 0.00201 0.00036 0.00235 1.78011 A18 1.80734 -0.00011 -0.00012 -0.00105 -0.00120 1.80614 A19 1.97816 -0.00009 -0.00010 -0.00158 -0.00173 1.97644 A20 2.05124 0.00037 0.00097 0.00250 0.00346 2.05470 A21 2.07354 -0.00055 -0.00428 -0.00194 -0.00621 2.06733 A22 2.05082 0.00038 0.00224 0.00199 0.00422 2.05504 A23 2.09904 -0.00070 -0.00396 -0.00266 -0.00661 2.09243 A24 2.05120 0.00037 0.00224 0.00197 0.00421 2.05540 A25 1.80756 -0.00011 -0.00013 -0.00106 -0.00121 1.80635 A26 1.69022 0.00053 0.00407 0.00253 0.00661 1.69682 A27 1.77841 0.00006 0.00205 0.00035 0.00238 1.78079 A28 2.05086 0.00037 0.00094 0.00251 0.00344 2.05429 A29 2.07310 -0.00055 -0.00429 -0.00193 -0.00620 2.06690 A30 1.97812 -0.00009 -0.00009 -0.00159 -0.00173 1.97639 D1 -2.87630 0.00036 0.00466 0.00361 0.00827 -2.86802 D2 0.69982 0.00012 0.00277 -0.00017 0.00260 0.70243 D3 -0.38412 -0.00009 -0.00084 0.00143 0.00061 -0.38351 D4 -3.09119 -0.00033 -0.00273 -0.00235 -0.00506 -3.09624 D5 1.56974 -0.00036 -0.00049 0.00022 -0.00027 1.56947 D6 -1.13732 -0.00060 -0.00239 -0.00356 -0.00594 -1.14327 D7 -1.16529 0.00034 0.00219 0.00075 0.00294 -1.16235 D8 3.01488 -0.00021 -0.00019 -0.00253 -0.00272 3.01216 D9 0.99623 -0.00029 -0.00173 -0.00168 -0.00342 0.99282 D10 3.09951 0.00026 0.00068 0.00158 0.00225 3.10176 D11 0.99650 -0.00029 -0.00170 -0.00169 -0.00340 0.99309 D12 -1.02215 -0.00037 -0.00324 -0.00085 -0.00410 -1.02625 D13 0.93789 0.00089 0.00461 0.00401 0.00862 0.94651 D14 -1.16513 0.00034 0.00222 0.00074 0.00297 -1.16217 D15 3.09941 0.00026 0.00068 0.00159 0.00226 3.10167 D16 -0.70033 -0.00012 -0.00277 0.00019 -0.00258 -0.70291 D17 3.09206 0.00033 0.00276 0.00234 0.00508 3.09714 D18 1.13744 0.00059 0.00238 0.00356 0.00594 1.14338 D19 2.87589 -0.00036 -0.00466 -0.00359 -0.00826 2.86763 D20 0.38509 0.00009 0.00087 -0.00145 -0.00060 0.38450 D21 -1.56953 0.00036 0.00049 -0.00022 0.00026 -1.56927 D22 1.16529 -0.00034 -0.00219 -0.00075 -0.00294 1.16235 D23 -3.09951 -0.00026 -0.00068 -0.00158 -0.00225 -3.10176 D24 -0.93789 -0.00089 -0.00461 -0.00401 -0.00862 -0.94651 D25 -3.01488 0.00021 0.00019 0.00253 0.00272 -3.01216 D26 -0.99650 0.00029 0.00170 0.00169 0.00340 -0.99309 D27 1.16513 -0.00034 -0.00222 -0.00074 -0.00297 1.16217 D28 -0.99623 0.00029 0.00173 0.00168 0.00342 -0.99282 D29 1.02215 0.00037 0.00324 0.00085 0.00410 1.02625 D30 -3.09941 -0.00026 -0.00068 -0.00159 -0.00226 -3.10167 D31 -1.56974 0.00036 0.00049 -0.00022 0.00027 -1.56947 D32 1.13732 0.00060 0.00239 0.00356 0.00594 1.14327 D33 2.87630 -0.00036 -0.00466 -0.00361 -0.00827 2.86802 D34 -0.69982 -0.00012 -0.00277 0.00017 -0.00260 -0.70243 D35 0.38412 0.00009 0.00084 -0.00143 -0.00061 0.38351 D36 3.09119 0.00033 0.00273 0.00235 0.00506 3.09624 D37 -1.13744 -0.00059 -0.00238 -0.00356 -0.00594 -1.14338 D38 0.70033 0.00012 0.00277 -0.00019 0.00258 0.70291 D39 -3.09206 -0.00033 -0.00276 -0.00234 -0.00508 -3.09714 D40 1.56953 -0.00036 -0.00049 0.00022 -0.00026 1.56927 D41 -2.87589 0.00036 0.00466 0.00359 0.00826 -2.86763 D42 -0.38509 -0.00009 -0.00087 0.00145 0.00060 -0.38450 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.007966 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-1.022108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429898 0.115910 0.634471 2 1 0 1.509483 1.202314 0.603767 3 1 0 2.397079 -0.385168 0.681776 4 6 0 0.351649 -0.441107 1.344035 5 1 0 0.405156 -1.500447 1.600218 6 6 0 -0.921655 0.148965 1.260301 7 1 0 -0.977039 1.237333 1.266120 8 1 0 -1.749711 -0.326737 1.786360 9 6 0 -1.429898 -0.115910 -0.634471 10 1 0 -1.509483 -1.202314 -0.603767 11 1 0 -2.397079 0.385168 -0.681776 12 6 0 -0.351649 0.441107 -1.344035 13 1 0 -0.405156 1.500447 -1.600218 14 6 0 0.921655 -0.148965 -1.260301 15 1 0 0.977039 -1.237333 -1.266120 16 1 0 1.749711 0.326737 -1.786360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089747 0.000000 3 H 1.090301 1.820442 0.000000 4 C 1.405835 2.142291 2.150698 0.000000 5 H 2.143682 3.085023 2.460720 1.091189 0.000000 6 C 2.433630 2.729655 3.410863 1.405880 2.143952 7 H 2.729453 2.573467 3.789280 2.142112 3.085048 8 H 3.410675 3.789310 4.291782 2.150453 2.460832 9 C 3.137258 3.451219 4.055954 2.682191 3.205963 10 H 3.451219 4.044074 4.193040 2.799497 2.934668 11 H 4.055954 4.193040 5.043476 3.513139 4.076219 12 C 2.682191 2.799497 3.513139 2.915245 3.607078 13 H 3.205963 2.934668 4.076219 3.607078 4.461475 14 C 1.979553 2.376183 2.450374 2.681943 3.205595 15 H 2.376677 3.119592 2.556756 2.799643 2.934650 16 H 2.450949 2.556765 2.649073 3.513337 4.076192 6 7 8 9 10 6 C 0.000000 7 H 1.089792 0.000000 8 H 1.090279 1.820436 0.000000 9 C 1.979553 2.376677 2.450949 0.000000 10 H 2.376183 3.119592 2.556765 1.089747 0.000000 11 H 2.450374 2.556756 2.649073 1.090301 1.820442 12 C 2.681943 2.799643 3.513337 1.405835 2.142291 13 H 3.205595 2.934650 4.076192 2.143682 3.085023 14 C 3.136875 3.451038 4.055853 2.433630 2.729655 15 H 3.451038 4.044086 4.193088 2.729453 2.573467 16 H 4.055853 4.193088 5.043542 3.410675 3.789310 11 12 13 14 15 11 H 0.000000 12 C 2.150698 0.000000 13 H 2.460720 1.091189 0.000000 14 C 3.410863 1.405880 2.143952 0.000000 15 H 3.789280 2.142112 3.085048 1.089792 0.000000 16 H 4.291782 2.150453 2.460832 1.090279 1.820436 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429898 0.115910 0.634471 2 1 0 1.509483 1.202314 0.603767 3 1 0 2.397079 -0.385168 0.681776 4 6 0 0.351649 -0.441107 1.344035 5 1 0 0.405156 -1.500447 1.600218 6 6 0 -0.921655 0.148965 1.260301 7 1 0 -0.977039 1.237333 1.266120 8 1 0 -1.749711 -0.326737 1.786360 9 6 0 -1.429898 -0.115910 -0.634471 10 1 0 -1.509483 -1.202314 -0.603767 11 1 0 -2.397079 0.385168 -0.681776 12 6 0 -0.351649 0.441107 -1.344035 13 1 0 -0.405156 1.500447 -1.600218 14 6 0 0.921655 -0.148965 -1.260301 15 1 0 0.977039 -1.237333 -1.266120 16 1 0 1.749711 0.326737 -1.786360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5251840 4.0454197 2.4549370 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4935557544 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= 3.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000013 0.000016 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556834081 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.000156583 0.000806073 -0.000710029 2 1 0.001045536 -0.001099604 0.000321749 3 1 -0.000190695 0.000916893 0.000233578 4 6 0.000112522 -0.000907535 0.000467652 5 1 -0.000049249 0.000376758 -0.000134989 6 6 -0.000195451 0.000806855 -0.000702061 7 1 -0.000817046 -0.001086222 0.000776320 8 1 0.000254955 0.000898462 0.000070425 9 6 0.000156583 -0.000806073 0.000710029 10 1 -0.001045536 0.001099604 -0.000321749 11 1 0.000190695 -0.000916893 -0.000233578 12 6 -0.000112522 0.000907535 -0.000467652 13 1 0.000049249 -0.000376758 0.000134989 14 6 0.000195451 -0.000806855 0.000702061 15 1 0.000817046 0.001086222 -0.000776320 16 1 -0.000254955 -0.000898462 -0.000070425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099604 RMS 0.000653287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614452 RMS 0.000251690 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= -1.23D-04 DEPred=-1.02D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 1.0539D+00 1.4578D-01 Trust test= 1.20D+00 RLast= 4.86D-02 DXMaxT set to 6.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.03386 0.03478 0.04685 0.06418 0.06660 Eigenvalues --- 0.07366 0.10256 0.10749 0.11470 0.12756 Eigenvalues --- 0.13079 0.13805 0.14777 0.17792 0.19349 Eigenvalues --- 0.23865 0.24418 0.24528 0.28104 0.28498 Eigenvalues --- 0.29555 0.34683 0.35355 0.36931 0.37291 Eigenvalues --- 0.39326 0.39860 0.40313 0.41081 0.41780 Eigenvalues --- 0.42705 0.43037 0.43751 0.44848 0.45473 Eigenvalues --- 0.45649 0.45798 0.45966 0.46356 0.46730 Eigenvalues --- 0.47147 0.48004 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.49662315D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23126 -0.23126 Iteration 1 RMS(Cart)= 0.00088362 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000395 ClnCor: largest displacement from symmetrization is 2.06D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.85251 0.00055 0.00097 0.00156 0.00252 2.85503 Y2 2.27204 -0.00046 0.00099 -0.00160 -0.00062 2.27142 Z2 1.14095 0.00011 -0.00006 0.00046 0.00040 1.14135 X3 4.52982 0.00000 0.00057 -0.00064 -0.00007 4.52975 Y3 -0.72786 0.00050 0.00027 0.00168 0.00196 -0.72591 Z3 1.28837 0.00008 0.00020 0.00023 0.00044 1.28881 X5 0.76563 -0.00002 0.00007 -0.00012 -0.00005 0.76559 Y5 -2.83543 0.00015 -0.00184 0.00092 -0.00093 -2.83636 Z5 3.02397 -0.00002 0.00042 -0.00035 0.00007 3.02404 X7 -1.84634 -0.00048 -0.00088 -0.00124 -0.00212 -1.84845 Y7 2.33822 -0.00045 0.00101 -0.00159 -0.00059 2.33763 Z7 2.39262 0.00035 0.00040 0.00113 0.00152 2.39414 X8 -3.30648 0.00000 -0.00042 0.00062 0.00019 -3.30628 Y8 -0.61744 0.00049 0.00028 0.00164 0.00192 -0.61552 Z8 3.37573 0.00003 0.00043 -0.00020 0.00024 3.37597 X10 -2.85251 -0.00055 -0.00097 -0.00156 -0.00252 -2.85503 Y10 -2.27204 0.00046 -0.00099 0.00160 0.00062 -2.27142 Z10 -1.14095 -0.00011 0.00006 -0.00046 -0.00040 -1.14135 X11 -4.52982 0.00000 -0.00057 0.00064 0.00007 -4.52975 Y11 0.72786 -0.00050 -0.00027 -0.00168 -0.00196 0.72591 Z11 -1.28837 -0.00008 -0.00020 -0.00023 -0.00044 -1.28881 X13 -0.76563 0.00002 -0.00007 0.00012 0.00005 -0.76559 Y13 2.83543 -0.00015 0.00184 -0.00092 0.00093 2.83636 Z13 -3.02397 0.00002 -0.00042 0.00035 -0.00007 -3.02404 X15 1.84634 0.00048 0.00088 0.00124 0.00212 1.84845 Y15 -2.33822 0.00045 -0.00101 0.00159 0.00059 -2.33763 Z15 -2.39262 -0.00035 -0.00040 -0.00113 -0.00152 -2.39414 X16 3.30648 0.00000 0.00042 -0.00062 -0.00019 3.30628 Y16 0.61744 -0.00049 -0.00028 -0.00164 -0.00192 0.61552 Z16 -3.37573 -0.00003 -0.00043 0.00020 -0.00024 -3.37597 R1 2.05932 -0.00061 0.00007 -0.00171 -0.00163 2.05769 R2 2.06037 -0.00036 0.00100 -0.00062 0.00038 2.06075 R3 2.65664 0.00038 0.00155 0.00022 0.00177 2.65841 R4 3.74081 -0.00008 -0.00313 -0.00220 -0.00533 3.73549 R5 2.06205 -0.00025 0.00052 -0.00119 -0.00067 2.06138 R6 2.65673 0.00038 0.00155 0.00022 0.00178 2.65850 R7 2.05941 -0.00061 0.00007 -0.00171 -0.00164 2.05777 R8 2.06033 -0.00035 0.00100 -0.00061 0.00040 2.06073 R9 3.74081 -0.00008 -0.00313 -0.00220 -0.00533 3.73549 R10 2.05932 -0.00061 0.00007 -0.00171 -0.00163 2.05769 R11 2.06037 -0.00036 0.00100 -0.00062 0.00038 2.06075 R12 2.65664 0.00038 0.00155 0.00022 0.00177 2.65841 R13 2.06205 -0.00025 0.00052 -0.00119 -0.00067 2.06138 R14 2.65673 0.00038 0.00155 0.00022 0.00178 2.65850 R15 2.05941 -0.00061 0.00007 -0.00171 -0.00164 2.05777 R16 2.06033 -0.00035 0.00100 -0.00061 0.00040 2.06073 A1 1.97644 -0.00026 -0.00040 -0.00176 -0.00217 1.97426 A2 2.05470 0.00013 0.00080 0.00070 0.00149 2.05619 A3 1.69630 0.00024 0.00153 0.00113 0.00266 1.69896 A4 2.06733 -0.00003 -0.00144 -0.00024 -0.00167 2.06566 A5 1.78011 0.00007 0.00054 0.00062 0.00117 1.78128 A6 1.80614 -0.00005 -0.00028 0.00030 0.00002 1.80616 A7 2.05504 0.00004 0.00098 0.00024 0.00122 2.05626 A8 2.09243 -0.00008 -0.00153 -0.00078 -0.00231 2.09011 A9 2.05540 0.00004 0.00097 0.00024 0.00121 2.05662 A10 2.05429 0.00013 0.00079 0.00069 0.00148 2.05578 A11 2.06690 -0.00003 -0.00143 -0.00023 -0.00167 2.06524 A12 1.80635 -0.00005 -0.00028 0.00030 0.00002 1.80637 A13 1.97639 -0.00026 -0.00040 -0.00177 -0.00218 1.97422 A14 1.69682 0.00024 0.00153 0.00113 0.00265 1.69948 A15 1.78079 0.00007 0.00055 0.00064 0.00119 1.78198 A16 1.69630 0.00024 0.00153 0.00113 0.00266 1.69896 A17 1.78011 0.00007 0.00054 0.00062 0.00117 1.78128 A18 1.80614 -0.00005 -0.00028 0.00030 0.00002 1.80616 A19 1.97644 -0.00026 -0.00040 -0.00176 -0.00217 1.97426 A20 2.05470 0.00013 0.00080 0.00070 0.00149 2.05619 A21 2.06733 -0.00003 -0.00144 -0.00024 -0.00167 2.06566 A22 2.05504 0.00004 0.00098 0.00024 0.00122 2.05626 A23 2.09243 -0.00008 -0.00153 -0.00078 -0.00231 2.09011 A24 2.05540 0.00004 0.00097 0.00024 0.00121 2.05662 A25 1.80635 -0.00005 -0.00028 0.00030 0.00002 1.80637 A26 1.69682 0.00024 0.00153 0.00113 0.00265 1.69948 A27 1.78079 0.00007 0.00055 0.00064 0.00119 1.78198 A28 2.05429 0.00013 0.00079 0.00069 0.00148 2.05578 A29 2.06690 -0.00003 -0.00143 -0.00023 -0.00167 2.06524 A30 1.97639 -0.00026 -0.00040 -0.00177 -0.00218 1.97422 D1 -2.86802 0.00020 0.00191 0.00133 0.00324 -2.86478 D2 0.70243 0.00017 0.00060 0.00202 0.00262 0.70505 D3 -0.38351 -0.00015 0.00014 -0.00136 -0.00121 -0.38472 D4 -3.09624 -0.00017 -0.00117 -0.00067 -0.00183 -3.09808 D5 1.56947 -0.00011 -0.00006 -0.00049 -0.00056 1.56891 D6 -1.14327 -0.00014 -0.00137 0.00020 -0.00118 -1.14444 D7 -1.16235 -0.00008 0.00068 -0.00064 0.00004 -1.16231 D8 3.01216 -0.00029 -0.00063 -0.00187 -0.00249 3.00967 D9 0.99282 -0.00010 -0.00079 -0.00050 -0.00129 0.99153 D10 3.10176 0.00011 0.00052 0.00073 0.00125 3.10301 D11 0.99309 -0.00010 -0.00079 -0.00050 -0.00129 0.99181 D12 -1.02625 0.00009 -0.00095 0.00087 -0.00008 -1.02634 D13 0.94651 0.00013 0.00199 0.00060 0.00259 0.94910 D14 -1.16217 -0.00008 0.00069 -0.00063 0.00006 -1.16211 D15 3.10167 0.00011 0.00052 0.00074 0.00126 3.10293 D16 -0.70291 -0.00017 -0.00060 -0.00201 -0.00261 -0.70552 D17 3.09714 0.00018 0.00117 0.00068 0.00185 3.09899 D18 1.14338 0.00014 0.00137 -0.00020 0.00117 1.14455 D19 2.86763 -0.00020 -0.00191 -0.00132 -0.00323 2.86440 D20 0.38450 0.00015 -0.00014 0.00137 0.00123 0.38572 D21 -1.56927 0.00011 0.00006 0.00049 0.00055 -1.56872 D22 1.16235 0.00008 -0.00068 0.00064 -0.00004 1.16231 D23 -3.10176 -0.00011 -0.00052 -0.00073 -0.00125 -3.10301 D24 -0.94651 -0.00013 -0.00199 -0.00060 -0.00259 -0.94910 D25 -3.01216 0.00029 0.00063 0.00187 0.00249 -3.00967 D26 -0.99309 0.00010 0.00079 0.00050 0.00129 -0.99181 D27 1.16217 0.00008 -0.00069 0.00063 -0.00006 1.16211 D28 -0.99282 0.00010 0.00079 0.00050 0.00129 -0.99153 D29 1.02625 -0.00009 0.00095 -0.00087 0.00008 1.02634 D30 -3.10167 -0.00011 -0.00052 -0.00074 -0.00126 -3.10293 D31 -1.56947 0.00011 0.00006 0.00049 0.00056 -1.56891 D32 1.14327 0.00014 0.00137 -0.00020 0.00118 1.14444 D33 2.86802 -0.00020 -0.00191 -0.00133 -0.00324 2.86478 D34 -0.70243 -0.00017 -0.00060 -0.00202 -0.00262 -0.70505 D35 0.38351 0.00015 -0.00014 0.00136 0.00121 0.38472 D36 3.09624 0.00017 0.00117 0.00067 0.00183 3.09808 D37 -1.14338 -0.00014 -0.00137 0.00020 -0.00117 -1.14455 D38 0.70291 0.00017 0.00060 0.00201 0.00261 0.70552 D39 -3.09714 -0.00018 -0.00117 -0.00068 -0.00185 -3.09899 D40 1.56927 -0.00011 -0.00006 -0.00049 -0.00055 1.56872 D41 -2.86763 0.00020 0.00191 0.00132 0.00323 -2.86440 D42 -0.38450 -0.00015 0.00014 -0.00137 -0.00123 -0.38572 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-1.757612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429501 0.116533 0.633043 2 1 0 1.510817 1.201986 0.603977 3 1 0 2.397042 -0.384133 0.682007 4 6 0 0.351477 -0.442098 1.343537 5 1 0 0.405132 -1.500936 1.600253 6 6 0 -0.922059 0.149571 1.258826 7 1 0 -0.978159 1.237022 1.266924 8 1 0 -1.749608 -0.325721 1.786486 9 6 0 -1.429501 -0.116533 -0.633043 10 1 0 -1.510817 -1.201986 -0.603977 11 1 0 -2.397042 0.384133 -0.682007 12 6 0 -0.351477 0.442098 -1.343537 13 1 0 -0.405132 1.500936 -1.600253 14 6 0 0.922059 -0.149571 -1.258826 15 1 0 0.978159 -1.237022 -1.266924 16 1 0 1.749608 0.325721 -1.786486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088882 0.000000 3 H 1.090504 1.818587 0.000000 4 C 1.406772 2.143369 2.150656 0.000000 5 H 2.145002 3.085594 2.461328 1.090835 0.000000 6 C 2.433625 2.730437 3.410864 1.406819 2.145269 7 H 2.730225 2.575991 3.789757 2.143185 3.085614 8 H 3.410683 3.789801 4.291620 2.150420 2.461446 9 C 3.135473 3.451692 4.055047 2.680437 3.204693 10 H 3.451692 4.045800 4.194520 2.799710 2.935789 11 H 4.055047 4.194520 5.043215 3.512811 4.076073 12 C 2.680437 2.799710 3.512811 2.914843 3.607455 13 H 3.204693 2.935789 4.076073 3.607455 4.462174 14 C 1.976734 2.375579 2.448965 2.680192 3.204330 15 H 2.376067 3.119735 2.557143 2.799846 2.935764 16 H 2.449561 2.557180 2.648871 3.513027 4.076063 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 1.090489 1.818583 0.000000 9 C 1.976734 2.376067 2.449561 0.000000 10 H 2.375579 3.119735 2.557180 1.088882 0.000000 11 H 2.448965 2.557143 2.648871 1.090504 1.818587 12 C 2.680192 2.799846 3.513027 1.406772 2.143369 13 H 3.204330 2.935764 4.076063 2.145002 3.085594 14 C 3.135096 3.451504 4.054967 2.433625 2.730437 15 H 3.451504 4.045794 4.194579 2.730225 2.575991 16 H 4.054967 4.194579 5.043314 3.410683 3.789801 11 12 13 14 15 11 H 0.000000 12 C 2.150656 0.000000 13 H 2.461328 1.090835 0.000000 14 C 3.410864 1.406819 2.145269 0.000000 15 H 3.789757 2.143185 3.085614 1.088927 0.000000 16 H 4.291620 2.150420 2.461446 1.090489 1.818583 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429501 0.116533 0.633043 2 1 0 1.510817 1.201986 0.603977 3 1 0 2.397042 -0.384133 0.682007 4 6 0 0.351477 -0.442098 1.343537 5 1 0 0.405132 -1.500936 1.600253 6 6 0 -0.922059 0.149571 1.258826 7 1 0 -0.978159 1.237022 1.266924 8 1 0 -1.749608 -0.325721 1.786486 9 6 0 -1.429501 -0.116533 -0.633043 10 1 0 -1.510817 -1.201986 -0.603977 11 1 0 -2.397042 0.384133 -0.682007 12 6 0 -0.351477 0.442098 -1.343537 13 1 0 -0.405132 1.500936 -1.600253 14 6 0 0.922059 -0.149571 -1.258826 15 1 0 0.978159 -1.237022 -1.266924 16 1 0 1.749608 0.325721 -1.786486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5238138 4.0501170 2.4567980 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5179634871 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= 3.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556860483 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000189746 -0.000459345 -0.000377015 2 1 0.000834514 -0.000512729 0.000277069 3 1 -0.000256475 0.000880919 0.000153932 4 6 0.000055854 0.000370137 0.000190841 5 1 -0.000058791 0.000225054 -0.000164356 6 6 -0.000037105 -0.000462427 -0.000421716 7 1 -0.000640710 -0.000504246 0.000629434 8 1 0.000274676 0.000862579 -0.000033749 9 6 0.000189746 0.000459345 0.000377015 10 1 -0.000834514 0.000512729 -0.000277069 11 1 0.000256475 -0.000880919 -0.000153932 12 6 -0.000055854 -0.000370137 -0.000190841 13 1 0.000058791 -0.000225054 0.000164356 14 6 0.000037105 0.000462427 0.000421716 15 1 0.000640710 0.000504246 -0.000629434 16 1 -0.000274676 -0.000862579 0.000033749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880919 RMS 0.000448285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394968 RMS 0.000175372 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= -2.64D-05 DEPred=-1.76D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.0539D+00 5.6172D-02 Trust test= 1.50D+00 RLast= 1.87D-02 DXMaxT set to 6.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02832 0.03478 0.03630 0.06438 0.06679 Eigenvalues --- 0.07377 0.10255 0.11455 0.11463 0.12720 Eigenvalues --- 0.13051 0.14265 0.14734 0.17793 0.18855 Eigenvalues --- 0.22377 0.24413 0.24549 0.28093 0.28151 Eigenvalues --- 0.29547 0.31381 0.35358 0.36155 0.36934 Eigenvalues --- 0.39328 0.39844 0.39946 0.40313 0.41085 Eigenvalues --- 0.42706 0.43032 0.43745 0.45472 0.45642 Eigenvalues --- 0.45799 0.45878 0.45966 0.46727 0.47147 Eigenvalues --- 0.48004 0.49642 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.00623275D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40539 -1.58285 0.17746 Iteration 1 RMS(Cart)= 0.00148960 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 ClnCor: largest displacement from symmetrization is 6.13D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.85503 0.00039 0.00280 0.00196 0.00475 2.85978 Y2 2.27142 -0.00025 -0.00163 -0.00009 -0.00173 2.26969 Z2 1.14135 0.00013 0.00060 0.00034 0.00094 1.14229 X3 4.52975 -0.00010 -0.00053 0.00030 -0.00023 4.52952 Y3 -0.72591 0.00039 0.00254 0.00117 0.00371 -0.72220 Z3 1.28881 0.00008 0.00046 0.00030 0.00076 1.28956 X5 0.76559 -0.00005 -0.00012 -0.00007 -0.00019 0.76540 Y5 -2.83636 0.00017 0.00011 -0.00049 -0.00038 -2.83674 Z5 3.02404 -0.00013 -0.00023 -0.00004 -0.00027 3.02377 X7 -1.84845 -0.00032 -0.00230 -0.00165 -0.00395 -1.85241 Y7 2.33763 -0.00025 -0.00160 -0.00008 -0.00168 2.33595 Z7 2.39414 0.00029 0.00183 0.00119 0.00301 2.39715 X8 -3.30628 0.00009 0.00060 -0.00022 0.00038 -3.30590 Y8 -0.61552 0.00037 0.00249 0.00114 0.00363 -0.61189 Z8 3.37597 -0.00003 0.00000 0.00030 0.00030 3.37627 X10 -2.85503 -0.00039 -0.00280 -0.00196 -0.00475 -2.85978 Y10 -2.27142 0.00025 0.00163 0.00009 0.00173 -2.26969 Z10 -1.14135 -0.00013 -0.00060 -0.00034 -0.00094 -1.14229 X11 -4.52975 0.00010 0.00053 -0.00030 0.00023 -4.52952 Y11 0.72591 -0.00039 -0.00254 -0.00117 -0.00371 0.72220 Z11 -1.28881 -0.00008 -0.00046 -0.00030 -0.00076 -1.28956 X13 -0.76559 0.00005 0.00012 0.00007 0.00019 -0.76540 Y13 2.83636 -0.00017 -0.00011 0.00049 0.00038 2.83674 Z13 -3.02404 0.00013 0.00023 0.00004 0.00027 -3.02377 X15 1.84845 0.00032 0.00230 0.00165 0.00395 1.85241 Y15 -2.33763 0.00025 0.00160 0.00008 0.00168 -2.33595 Z15 -2.39414 -0.00029 -0.00183 -0.00119 -0.00301 -2.39715 X16 3.30628 -0.00009 -0.00060 0.00022 -0.00038 3.30590 Y16 0.61552 -0.00037 -0.00249 -0.00114 -0.00363 0.61189 Z16 -3.37597 0.00003 0.00000 -0.00030 -0.00030 -3.37627 R1 2.05769 -0.00024 -0.00235 0.00073 -0.00162 2.05607 R2 2.06075 -0.00036 -0.00023 -0.00022 -0.00044 2.06031 R3 2.65841 0.00005 0.00130 0.00033 0.00164 2.66005 R4 3.73549 -0.00005 -0.00509 -0.00449 -0.00957 3.72592 R5 2.06138 -0.00006 -0.00134 0.00095 -0.00039 2.06099 R6 2.65850 0.00005 0.00130 0.00034 0.00165 2.66015 R7 2.05777 -0.00024 -0.00235 0.00073 -0.00162 2.05616 R8 2.06073 -0.00036 -0.00021 -0.00022 -0.00043 2.06030 R9 3.73549 -0.00005 -0.00509 -0.00449 -0.00957 3.72592 R10 2.05769 -0.00024 -0.00235 0.00073 -0.00162 2.05607 R11 2.06075 -0.00036 -0.00023 -0.00022 -0.00044 2.06031 R12 2.65841 0.00005 0.00130 0.00033 0.00164 2.66005 R13 2.06138 -0.00006 -0.00134 0.00095 -0.00039 2.06099 R14 2.65850 0.00005 0.00130 0.00034 0.00165 2.66015 R15 2.05777 -0.00024 -0.00235 0.00073 -0.00162 2.05616 R16 2.06073 -0.00036 -0.00021 -0.00022 -0.00043 2.06030 A1 1.97426 -0.00026 -0.00275 -0.00206 -0.00481 1.96945 A2 2.05619 0.00002 0.00149 -0.00031 0.00116 2.05735 A3 1.69896 0.00012 0.00257 0.00119 0.00376 1.70272 A4 2.06566 0.00012 -0.00124 0.00011 -0.00114 2.06452 A5 1.78128 0.00008 0.00122 0.00146 0.00268 1.78396 A6 1.80616 -0.00002 0.00024 0.00086 0.00110 1.80726 A7 2.05626 -0.00007 0.00096 -0.00036 0.00061 2.05687 A8 2.09011 0.00013 -0.00207 0.00002 -0.00205 2.08806 A9 2.05662 -0.00007 0.00096 -0.00035 0.00060 2.05722 A10 2.05578 0.00002 0.00148 -0.00033 0.00113 2.05691 A11 2.06524 0.00012 -0.00124 0.00010 -0.00114 2.06409 A12 1.80637 -0.00002 0.00024 0.00086 0.00110 1.80747 A13 1.97422 -0.00026 -0.00275 -0.00206 -0.00482 1.96940 A14 1.69948 0.00012 0.00256 0.00120 0.00375 1.70323 A15 1.78198 0.00008 0.00124 0.00149 0.00274 1.78472 A16 1.69896 0.00012 0.00257 0.00119 0.00376 1.70272 A17 1.78128 0.00008 0.00122 0.00146 0.00268 1.78396 A18 1.80616 -0.00002 0.00024 0.00086 0.00110 1.80726 A19 1.97426 -0.00026 -0.00275 -0.00206 -0.00481 1.96945 A20 2.05619 0.00002 0.00149 -0.00031 0.00116 2.05735 A21 2.06566 0.00012 -0.00124 0.00011 -0.00114 2.06452 A22 2.05626 -0.00007 0.00096 -0.00036 0.00061 2.05687 A23 2.09011 0.00013 -0.00207 0.00002 -0.00205 2.08806 A24 2.05662 -0.00007 0.00096 -0.00035 0.00060 2.05722 A25 1.80637 -0.00002 0.00024 0.00086 0.00110 1.80747 A26 1.69948 0.00012 0.00256 0.00120 0.00375 1.70323 A27 1.78198 0.00008 0.00124 0.00149 0.00274 1.78472 A28 2.05578 0.00002 0.00148 -0.00033 0.00113 2.05691 A29 2.06524 0.00012 -0.00124 0.00010 -0.00114 2.06409 A30 1.97422 -0.00026 -0.00275 -0.00206 -0.00482 1.96940 D1 -2.86478 0.00014 0.00309 0.00173 0.00482 -2.85996 D2 0.70505 0.00016 0.00322 0.00357 0.00679 0.71184 D3 -0.38472 -0.00014 -0.00181 -0.00254 -0.00435 -0.38907 D4 -3.09808 -0.00012 -0.00168 -0.00070 -0.00238 -3.10046 D5 1.56891 0.00000 -0.00073 -0.00011 -0.00084 1.56807 D6 -1.14444 0.00002 -0.00060 0.00173 0.00113 -1.14332 D7 -1.16231 -0.00019 -0.00046 -0.00117 -0.00163 -1.16394 D8 3.00967 -0.00024 -0.00302 -0.00150 -0.00452 3.00515 D9 0.99153 -0.00003 -0.00120 -0.00006 -0.00126 0.99027 D10 3.10301 0.00003 0.00136 0.00028 0.00164 3.10465 D11 0.99181 -0.00003 -0.00121 -0.00005 -0.00125 0.99055 D12 -1.02634 0.00019 0.00061 0.00139 0.00201 -1.02433 D13 0.94910 -0.00013 0.00211 -0.00082 0.00129 0.95039 D14 -1.16211 -0.00019 -0.00045 -0.00115 -0.00160 -1.16371 D15 3.10293 0.00003 0.00137 0.00029 0.00166 3.10459 D16 -0.70552 -0.00016 -0.00321 -0.00356 -0.00677 -0.71229 D17 3.09899 0.00012 0.00170 0.00074 0.00245 3.10144 D18 1.14455 -0.00002 0.00060 -0.00173 -0.00113 1.14343 D19 2.86440 -0.00014 -0.00308 -0.00173 -0.00481 2.85959 D20 0.38572 0.00015 0.00183 0.00258 0.00441 0.39014 D21 -1.56872 0.00000 0.00073 0.00011 0.00084 -1.56788 D22 1.16231 0.00019 0.00046 0.00117 0.00163 1.16394 D23 -3.10301 -0.00003 -0.00136 -0.00028 -0.00164 -3.10465 D24 -0.94910 0.00013 -0.00211 0.00082 -0.00129 -0.95039 D25 -3.00967 0.00024 0.00302 0.00150 0.00452 -3.00515 D26 -0.99181 0.00003 0.00121 0.00005 0.00125 -0.99055 D27 1.16211 0.00019 0.00045 0.00115 0.00160 1.16371 D28 -0.99153 0.00003 0.00120 0.00006 0.00126 -0.99027 D29 1.02634 -0.00019 -0.00061 -0.00139 -0.00201 1.02433 D30 -3.10293 -0.00003 -0.00137 -0.00029 -0.00166 -3.10459 D31 -1.56891 0.00000 0.00073 0.00011 0.00084 -1.56807 D32 1.14444 -0.00002 0.00060 -0.00173 -0.00113 1.14332 D33 2.86478 -0.00014 -0.00309 -0.00173 -0.00482 2.85996 D34 -0.70505 -0.00016 -0.00322 -0.00357 -0.00679 -0.71184 D35 0.38472 0.00014 0.00181 0.00254 0.00435 0.38907 D36 3.09808 0.00012 0.00168 0.00070 0.00238 3.10046 D37 -1.14455 0.00002 -0.00060 0.00173 0.00113 -1.14343 D38 0.70552 0.00016 0.00321 0.00356 0.00677 0.71229 D39 -3.09899 -0.00012 -0.00170 -0.00074 -0.00245 -3.10144 D40 1.56872 0.00000 -0.00073 -0.00011 -0.00084 1.56788 D41 -2.86440 0.00014 0.00308 0.00173 0.00481 -2.85959 D42 -0.38572 -0.00015 -0.00183 -0.00258 -0.00441 -0.39014 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.726078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428832 0.116646 0.630626 2 1 0 1.513332 1.201071 0.604476 3 1 0 2.396920 -0.382169 0.682408 4 6 0 0.351288 -0.442588 1.343087 5 1 0 0.405031 -1.501136 1.600108 6 6 0 -0.922807 0.149646 1.256308 7 1 0 -0.980252 1.236131 1.268516 8 1 0 -1.749407 -0.323799 1.786644 9 6 0 -1.428832 -0.116646 -0.630626 10 1 0 -1.513332 -1.201071 -0.604476 11 1 0 -2.396920 0.382169 -0.682408 12 6 0 -0.351288 0.442588 -1.343087 13 1 0 -0.405031 1.501136 -1.600108 14 6 0 0.922807 -0.149646 -1.256308 15 1 0 0.980252 -1.236131 -1.268516 16 1 0 1.749407 0.323799 -1.786644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088026 0.000000 3 H 1.090271 1.814786 0.000000 4 C 1.407638 2.144179 2.150524 0.000000 5 H 2.145993 3.085699 2.462089 1.090629 0.000000 6 C 2.433675 2.732243 3.410685 1.407690 2.146260 7 H 2.732003 2.580725 3.790476 2.143982 3.085708 8 H 3.410510 3.790543 4.291244 2.150297 2.462219 9 C 3.132320 3.452272 4.053510 2.677800 3.202506 10 H 3.452272 4.048771 4.197230 2.800912 2.937746 11 H 4.053510 4.197230 5.042602 3.512194 4.075248 12 C 2.677800 2.800912 3.512194 2.914221 3.607282 13 H 3.202506 2.937746 4.075248 3.607282 4.462200 14 C 1.971672 2.373957 2.446568 2.677556 3.202145 15 H 2.374440 3.119651 2.557793 2.801032 2.937706 16 H 2.447217 2.557889 2.648374 3.512450 4.075271 6 7 8 9 10 6 C 0.000000 7 H 1.088071 0.000000 8 H 1.090264 1.814783 0.000000 9 C 1.971672 2.374440 2.447217 0.000000 10 H 2.373957 3.119651 2.557889 1.088026 0.000000 11 H 2.446568 2.557793 2.648374 1.090271 1.814786 12 C 2.677556 2.801032 3.512450 1.407638 2.144179 13 H 3.202145 2.937706 4.075271 2.145993 3.085699 14 C 3.131949 3.452064 4.053470 2.433675 2.732243 15 H 3.452064 4.048726 4.197308 2.732003 2.580725 16 H 4.053470 4.197308 5.042765 3.410510 3.790543 11 12 13 14 15 11 H 0.000000 12 C 2.150524 0.000000 13 H 2.462089 1.090629 0.000000 14 C 3.410685 1.407690 2.146260 0.000000 15 H 3.790476 2.143982 3.085708 1.088071 0.000000 16 H 4.291244 2.150297 2.462219 1.090264 1.814783 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428832 0.116646 0.630626 2 1 0 1.513332 1.201071 0.604476 3 1 0 2.396920 -0.382169 0.682408 4 6 0 0.351288 -0.442588 1.343087 5 1 0 0.405031 -1.501136 1.600108 6 6 0 -0.922807 0.149646 1.256308 7 1 0 -0.980252 1.236131 1.268516 8 1 0 -1.749407 -0.323799 1.786644 9 6 0 -1.428832 -0.116646 -0.630626 10 1 0 -1.513332 -1.201071 -0.604476 11 1 0 -2.396920 0.382169 -0.682408 12 6 0 -0.351288 0.442588 -1.343087 13 1 0 -0.405031 1.501136 -1.600108 14 6 0 0.922807 -0.149646 -1.256308 15 1 0 0.980252 -1.236131 -1.268516 16 1 0 1.749407 0.323799 -1.786644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5231403 4.0587258 2.4595807 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5915941331 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= 3.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000023 -0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556888760 A.U. after 8 cycles NFock= 8 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 -0.000187779 -0.001225427 -0.000059516 2 1 0.000486734 0.000155125 0.000165069 3 1 -0.000122742 0.000511166 0.000055598 4 6 -0.000004672 0.001130479 -0.000074263 5 1 -0.000062500 0.000144466 -0.000174935 6 6 0.000098928 -0.001230683 -0.000139059 7 1 -0.000377694 0.000155829 0.000354686 8 1 0.000102977 0.000498041 -0.000054883 9 6 0.000187779 0.001225427 0.000059516 10 1 -0.000486734 -0.000155125 -0.000165069 11 1 0.000122742 -0.000511166 -0.000055598 12 6 0.000004672 -0.001130479 0.000074263 13 1 0.000062500 -0.000144466 0.000174935 14 6 -0.000098928 0.001230683 0.000139059 15 1 0.000377694 -0.000155829 -0.000354686 16 1 -0.000102977 -0.000498041 0.000054883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230683 RMS 0.000480674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288486 RMS 0.000132057 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= -2.83D-05 DEPred=-1.73D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 1.0539D+00 9.6633D-02 Trust test= 1.64D+00 RLast= 3.22D-02 DXMaxT set to 6.27D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01759 0.03484 0.03709 0.06476 0.06716 Eigenvalues --- 0.07398 0.10242 0.11436 0.11528 0.12652 Eigenvalues --- 0.13012 0.14046 0.14656 0.15859 0.17773 Eigenvalues --- 0.24049 0.24405 0.24554 0.27372 0.28072 Eigenvalues --- 0.29539 0.31043 0.35375 0.36755 0.36947 Eigenvalues --- 0.39330 0.39816 0.40110 0.40316 0.41088 Eigenvalues --- 0.42706 0.43021 0.43738 0.45471 0.45637 Eigenvalues --- 0.45801 0.45960 0.46267 0.46724 0.47147 Eigenvalues --- 0.48004 0.49655 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.47438126D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.41013 -5.10777 2.84038 -0.14274 Iteration 1 RMS(Cart)= 0.00174083 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.85978 0.00020 0.00526 0.00044 0.00571 2.86549 Y2 2.26969 0.00003 -0.00189 0.00007 -0.00181 2.26788 Z2 1.14229 0.00011 0.00117 0.00004 0.00121 1.14351 X3 4.52952 -0.00008 -0.00002 0.00024 0.00021 4.52974 Y3 -0.72220 0.00015 0.00383 -0.00014 0.00369 -0.71850 Z3 1.28956 0.00005 0.00077 0.00001 0.00078 1.29034 X5 0.76540 -0.00007 -0.00029 -0.00012 -0.00041 0.76499 Y5 -2.83674 0.00018 0.00045 0.00072 0.00118 -2.83556 Z5 3.02377 -0.00020 -0.00057 -0.00034 -0.00091 3.02286 X7 -1.85241 -0.00016 -0.00436 -0.00045 -0.00482 -1.85723 Y7 2.33595 0.00002 -0.00185 0.00006 -0.00178 2.33416 Z7 2.39715 0.00017 0.00340 0.00018 0.00360 2.40075 X8 -3.30590 0.00005 0.00013 -0.00030 -0.00017 -3.30607 Y8 -0.61189 0.00014 0.00374 -0.00016 0.00359 -0.60830 Z8 3.37627 -0.00004 0.00035 0.00004 0.00037 3.37664 X10 -2.85978 -0.00020 -0.00526 -0.00044 -0.00571 -2.86549 Y10 -2.26969 -0.00003 0.00189 -0.00007 0.00181 -2.26788 Z10 -1.14229 -0.00011 -0.00117 -0.00004 -0.00121 -1.14351 X11 -4.52952 0.00008 0.00002 -0.00024 -0.00021 -4.52974 Y11 0.72220 -0.00015 -0.00383 0.00014 -0.00369 0.71850 Z11 -1.28956 -0.00005 -0.00077 -0.00001 -0.00078 -1.29034 X13 -0.76540 0.00007 0.00029 0.00012 0.00041 -0.76499 Y13 2.83674 -0.00018 -0.00045 -0.00072 -0.00118 2.83556 Z13 -3.02377 0.00020 0.00057 0.00034 0.00091 -3.02286 X15 1.85241 0.00016 0.00436 0.00045 0.00482 1.85723 Y15 -2.33595 -0.00002 0.00185 -0.00006 0.00178 -2.33416 Z15 -2.39715 -0.00017 -0.00340 -0.00018 -0.00360 -2.40075 X16 3.30590 -0.00005 -0.00013 0.00030 0.00017 3.30607 Y16 0.61189 -0.00014 -0.00374 0.00016 -0.00359 0.60830 Z16 -3.37627 0.00004 -0.00035 -0.00004 -0.00037 -3.37664 R1 2.05607 0.00015 0.00056 0.00008 0.00063 2.05670 R2 2.06031 -0.00020 -0.00148 0.00027 -0.00121 2.05911 R3 2.66005 -0.00017 0.00013 -0.00001 0.00012 2.66017 R4 3.72592 -0.00003 -0.01062 -0.00064 -0.01127 3.71465 R5 2.06099 0.00004 0.00119 -0.00040 0.00080 2.06179 R6 2.66015 -0.00017 0.00013 -0.00001 0.00012 2.66027 R7 2.05616 0.00015 0.00056 0.00007 0.00063 2.05679 R8 2.06030 -0.00020 -0.00148 0.00027 -0.00120 2.05910 R9 3.72592 -0.00003 -0.01062 -0.00064 -0.01127 3.71465 R10 2.05607 0.00015 0.00056 0.00008 0.00063 2.05670 R11 2.06031 -0.00020 -0.00148 0.00027 -0.00121 2.05911 R12 2.66005 -0.00017 0.00013 -0.00001 0.00012 2.66017 R13 2.06099 0.00004 0.00119 -0.00040 0.00080 2.06179 R14 2.66015 -0.00017 0.00013 -0.00001 0.00012 2.66027 R15 2.05616 0.00015 0.00056 0.00007 0.00063 2.05679 R16 2.06030 -0.00020 -0.00148 0.00027 -0.00120 2.05910 A1 1.96945 -0.00018 -0.00598 -0.00017 -0.00615 1.96330 A2 2.05735 -0.00007 -0.00074 -0.00005 -0.00080 2.05656 A3 1.70272 0.00001 0.00282 0.00024 0.00306 1.70579 A4 2.06452 0.00019 0.00087 0.00001 0.00086 2.06538 A5 1.78396 0.00007 0.00365 0.00012 0.00376 1.78772 A6 1.80726 -0.00001 0.00243 -0.00003 0.00241 1.80967 A7 2.05687 -0.00013 -0.00122 -0.00011 -0.00133 2.05554 A8 2.08806 0.00026 0.00034 0.00024 0.00056 2.08862 A9 2.05722 -0.00013 -0.00122 -0.00011 -0.00133 2.05588 A10 2.05691 -0.00007 -0.00079 -0.00004 -0.00083 2.05608 A11 2.06409 0.00019 0.00085 0.00002 0.00085 2.06494 A12 1.80747 -0.00001 0.00243 -0.00003 0.00241 1.80987 A13 1.96940 -0.00018 -0.00599 -0.00018 -0.00617 1.96323 A14 1.70323 0.00001 0.00283 0.00023 0.00306 1.70630 A15 1.78472 0.00007 0.00374 0.00011 0.00385 1.78856 A16 1.70272 0.00001 0.00282 0.00024 0.00306 1.70579 A17 1.78396 0.00007 0.00365 0.00012 0.00376 1.78772 A18 1.80726 -0.00001 0.00243 -0.00003 0.00241 1.80967 A19 1.96945 -0.00018 -0.00598 -0.00017 -0.00615 1.96330 A20 2.05735 -0.00007 -0.00074 -0.00005 -0.00080 2.05656 A21 2.06452 0.00019 0.00087 0.00001 0.00086 2.06538 A22 2.05687 -0.00013 -0.00122 -0.00011 -0.00133 2.05554 A23 2.08806 0.00026 0.00034 0.00024 0.00056 2.08862 A24 2.05722 -0.00013 -0.00122 -0.00011 -0.00133 2.05588 A25 1.80747 -0.00001 0.00243 -0.00003 0.00241 1.80987 A26 1.70323 0.00001 0.00283 0.00023 0.00306 1.70630 A27 1.78472 0.00007 0.00374 0.00011 0.00385 1.78856 A28 2.05691 -0.00007 -0.00079 -0.00004 -0.00083 2.05608 A29 2.06409 0.00019 0.00085 0.00002 0.00085 2.06494 A30 1.96940 -0.00018 -0.00599 -0.00018 -0.00617 1.96323 D1 -2.85996 0.00006 0.00405 0.00034 0.00438 -2.85558 D2 0.71184 0.00011 0.00966 0.00033 0.00997 0.72181 D3 -0.38907 -0.00009 -0.00712 -0.00005 -0.00717 -0.39624 D4 -3.10046 -0.00005 -0.00152 -0.00006 -0.00158 -3.10204 D5 1.56807 0.00008 -0.00057 0.00009 -0.00048 1.56759 D6 -1.14332 0.00012 0.00504 0.00007 0.00512 -1.13820 D7 -1.16394 -0.00022 -0.00363 -0.00027 -0.00390 -1.16784 D8 3.00515 -0.00015 -0.00456 -0.00030 -0.00485 3.00030 D9 0.99027 0.00002 -0.00005 -0.00021 -0.00026 0.99001 D10 3.10465 -0.00005 0.00089 -0.00019 0.00070 3.10536 D11 0.99055 0.00002 -0.00004 -0.00022 -0.00025 0.99030 D12 -1.02433 0.00019 0.00447 -0.00013 0.00435 -1.01998 D13 0.95039 -0.00029 -0.00265 -0.00024 -0.00291 0.94748 D14 -1.16371 -0.00022 -0.00358 -0.00027 -0.00386 -1.16757 D15 3.10459 -0.00005 0.00092 -0.00018 0.00074 3.10533 D16 -0.71229 -0.00010 -0.00965 -0.00032 -0.00995 -0.72225 D17 3.10144 0.00005 0.00162 0.00006 0.00168 3.10312 D18 1.14343 -0.00013 -0.00504 -0.00007 -0.00512 1.13831 D19 2.85959 -0.00006 -0.00404 -0.00033 -0.00436 2.85523 D20 0.39014 0.00010 0.00723 0.00004 0.00728 0.39741 D21 -1.56788 -0.00008 0.00057 -0.00009 0.00048 -1.56740 D22 1.16394 0.00022 0.00363 0.00027 0.00390 1.16784 D23 -3.10465 0.00005 -0.00089 0.00019 -0.00070 -3.10536 D24 -0.95039 0.00029 0.00265 0.00024 0.00291 -0.94748 D25 -3.00515 0.00015 0.00456 0.00030 0.00485 -3.00030 D26 -0.99055 -0.00002 0.00004 0.00022 0.00025 -0.99030 D27 1.16371 0.00022 0.00358 0.00027 0.00386 1.16757 D28 -0.99027 -0.00002 0.00005 0.00021 0.00026 -0.99001 D29 1.02433 -0.00019 -0.00447 0.00013 -0.00435 1.01998 D30 -3.10459 0.00005 -0.00092 0.00018 -0.00074 -3.10533 D31 -1.56807 -0.00008 0.00057 -0.00009 0.00048 -1.56759 D32 1.14332 -0.00012 -0.00504 -0.00007 -0.00512 1.13820 D33 2.85996 -0.00006 -0.00405 -0.00034 -0.00438 2.85558 D34 -0.71184 -0.00011 -0.00966 -0.00033 -0.00997 -0.72181 D35 0.38907 0.00009 0.00712 0.00005 0.00717 0.39624 D36 3.10046 0.00005 0.00152 0.00006 0.00158 3.10204 D37 -1.14343 0.00013 0.00504 0.00007 0.00512 -1.13831 D38 0.71229 0.00010 0.00965 0.00032 0.00995 0.72225 D39 -3.10144 -0.00005 -0.00162 -0.00006 -0.00168 -3.10312 D40 1.56788 0.00008 -0.00057 0.00009 -0.00048 1.56740 D41 -2.85959 0.00006 0.00404 0.00033 0.00436 -2.85523 D42 -0.39014 -0.00010 -0.00723 -0.00004 -0.00728 -0.39741 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.005711 0.001800 NO RMS Displacement 0.001742 0.001200 NO Predicted change in Energy=-1.165517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428275 0.115561 0.627919 2 1 0 1.516354 1.200111 0.605118 3 1 0 2.397033 -0.380214 0.682821 4 6 0 0.351135 -0.441469 1.342836 5 1 0 0.404814 -1.500513 1.599627 6 6 0 -0.923904 0.148508 1.253542 7 1 0 -0.982802 1.235186 1.270422 8 1 0 -1.749497 -0.321900 1.786842 9 6 0 -1.428275 -0.115561 -0.627919 10 1 0 -1.516354 -1.200111 -0.605118 11 1 0 -2.397033 0.380214 -0.682821 12 6 0 -0.351135 0.441469 -1.342836 13 1 0 -0.404814 1.500513 -1.599627 14 6 0 0.923904 -0.148508 -1.253542 15 1 0 0.982802 -1.235186 -1.270422 16 1 0 1.749497 0.321900 -1.786842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088359 0.000000 3 H 1.089633 1.810817 0.000000 4 C 1.407699 2.144002 2.150597 0.000000 5 H 2.145549 3.085115 2.462628 1.091053 0.000000 6 C 2.434180 2.735175 3.410849 1.407754 2.145819 7 H 2.734898 2.586435 3.791844 2.143783 3.085110 8 H 3.410675 3.791935 4.291383 2.150370 2.462770 9 C 3.128965 3.452855 4.052290 2.675143 3.200042 10 H 3.452855 4.052537 4.200668 2.803137 2.939732 11 H 4.052290 4.200668 5.042449 3.511535 4.073947 12 C 2.675143 2.803137 3.511535 2.913004 3.605667 13 H 3.200042 2.939732 4.073947 3.605667 4.460591 14 C 1.965710 2.371579 2.444033 2.674895 3.199678 15 H 2.372059 3.119776 2.558551 2.803232 2.939668 16 H 2.444755 2.558726 2.647924 3.511841 4.074006 6 7 8 9 10 6 C 0.000000 7 H 1.088404 0.000000 8 H 1.089631 1.810808 0.000000 9 C 1.965710 2.372059 2.444755 0.000000 10 H 2.371579 3.119776 2.558726 1.088359 0.000000 11 H 2.444033 2.558551 2.647924 1.089633 1.810817 12 C 2.674895 2.803232 3.511841 1.407699 2.144002 13 H 3.199678 2.939668 4.074006 2.145549 3.085115 14 C 3.128591 3.452613 4.052292 2.434180 2.735175 15 H 3.452613 4.052436 4.200764 2.734898 2.586435 16 H 4.052292 4.200764 5.042682 3.410675 3.791935 11 12 13 14 15 11 H 0.000000 12 C 2.150597 0.000000 13 H 2.462628 1.091053 0.000000 14 C 3.410849 1.407754 2.145819 0.000000 15 H 3.791844 2.143783 3.085110 1.088404 0.000000 16 H 4.291383 2.150370 2.462770 1.089631 1.810808 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428275 0.115561 0.627919 2 1 0 1.516354 1.200111 0.605118 3 1 0 2.397033 -0.380214 0.682821 4 6 0 0.351135 -0.441469 1.342836 5 1 0 0.404814 -1.500513 1.599627 6 6 0 -0.923904 0.148508 1.253542 7 1 0 -0.982802 1.235186 1.270422 8 1 0 -1.749497 -0.321900 1.786842 9 6 0 -1.428275 -0.115561 -0.627919 10 1 0 -1.516354 -1.200111 -0.605118 11 1 0 -2.397033 0.380214 -0.682821 12 6 0 -0.351135 0.441469 -1.342836 13 1 0 -0.404814 1.500513 -1.599627 14 6 0 0.923904 -0.148508 -1.253542 15 1 0 0.982802 -1.235186 -1.270422 16 1 0 1.749497 0.321900 -1.786842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5232243 4.0696123 2.4620986 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6981402221 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= 3.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000038 -0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -234.556908597 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 -0.000024358 -0.000094057 -0.000010215 2 1 0.000148991 0.000125836 0.000004660 3 1 0.000133344 -0.000136161 -0.000002626 4 6 0.000001497 0.000052611 0.000004683 5 1 -0.000057727 0.000368468 -0.000168381 6 6 0.000015332 -0.000094745 -0.000019870 7 1 -0.000166031 0.000120494 0.000046290 8 1 -0.000164160 -0.000142459 0.000020777 9 6 0.000024358 0.000094057 0.000010215 10 1 -0.000148991 -0.000125836 -0.000004660 11 1 -0.000133344 0.000136161 0.000002626 12 6 -0.000001497 -0.000052611 -0.000004683 13 1 0.000057727 -0.000368468 0.000168381 14 6 -0.000015332 0.000094745 0.000019870 15 1 0.000166031 -0.000120494 -0.000046290 16 1 0.000164160 0.000142459 -0.000020777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368468 RMS 0.000121738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211144 RMS 0.000058697 Search for a local minimum. Step number 8 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 8 DE= -1.98D-05 DEPred=-1.17D-06 R= 1.70D+01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.0539D+00 1.2450D-01 Trust test= 1.70D+01 RLast= 4.15D-02 DXMaxT set to 6.27D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01418 0.03496 0.03698 0.06523 0.06759 Eigenvalues --- 0.07424 0.10179 0.10214 0.11424 0.12583 Eigenvalues --- 0.12645 0.12984 0.14572 0.15367 0.17730 Eigenvalues --- 0.23315 0.24405 0.24523 0.25144 0.28058 Eigenvalues --- 0.29546 0.31254 0.35414 0.36537 0.36975 Eigenvalues --- 0.39331 0.39787 0.40164 0.40324 0.41091 Eigenvalues --- 0.42702 0.43005 0.43735 0.45096 0.45471 Eigenvalues --- 0.45638 0.45805 0.45950 0.46722 0.47148 Eigenvalues --- 0.48002 0.48014 0.50000 0.50000 0.50000 Eigenvalues --- 0.50000 0.50000 0.50024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.89650646D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.57965 -5.18657 7.61246 -4.21812 0.21258 Iteration 1 RMS(Cart)= 0.00045502 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001148 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.86549 0.00009 0.00108 0.00041 0.00147 2.86697 Y2 2.26788 0.00006 -0.00002 0.00014 0.00011 2.26799 Z2 1.14351 0.00001 0.00015 -0.00004 0.00010 1.14361 X3 4.52974 0.00010 0.00037 0.00007 0.00045 4.53019 Y3 -0.71850 -0.00006 0.00004 -0.00013 -0.00010 -0.71860 Z3 1.29034 0.00000 0.00006 0.00003 0.00010 1.29044 X5 0.76499 -0.00005 -0.00021 -0.00009 -0.00030 0.76469 Y5 -2.83556 0.00021 0.00121 0.00039 0.00159 -2.83397 Z5 3.02286 -0.00012 -0.00058 -0.00020 -0.00079 3.02207 X7 -1.85723 -0.00011 -0.00103 -0.00046 -0.00148 -1.85871 Y7 2.33416 0.00006 -0.00003 0.00013 0.00009 2.33426 Z7 2.40075 0.00003 0.00055 0.00011 0.00063 2.40139 X8 -3.30607 -0.00013 -0.00047 -0.00014 -0.00061 -3.30668 Y8 -0.60830 -0.00007 0.00001 -0.00015 -0.00015 -0.60845 Z8 3.37664 0.00000 0.00007 -0.00004 0.00005 3.37669 X10 -2.86549 -0.00009 -0.00108 -0.00041 -0.00147 -2.86697 Y10 -2.26788 -0.00006 0.00002 -0.00014 -0.00011 -2.26799 Z10 -1.14351 -0.00001 -0.00015 0.00004 -0.00010 -1.14361 X11 -4.52974 -0.00010 -0.00037 -0.00007 -0.00045 -4.53019 Y11 0.71850 0.00006 -0.00004 0.00013 0.00010 0.71860 Z11 -1.29034 0.00000 -0.00006 -0.00003 -0.00010 -1.29044 X13 -0.76499 0.00005 0.00021 0.00009 0.00030 -0.76469 Y13 2.83556 -0.00021 -0.00121 -0.00039 -0.00159 2.83397 Z13 -3.02286 0.00012 0.00058 0.00020 0.00079 -3.02207 X15 1.85723 0.00011 0.00103 0.00046 0.00148 1.85871 Y15 -2.33416 -0.00006 0.00003 -0.00013 -0.00009 -2.33426 Z15 -2.40075 -0.00003 -0.00055 -0.00011 -0.00063 -2.40139 X16 3.30607 0.00013 0.00047 0.00014 0.00061 3.30668 Y16 0.60830 0.00007 -0.00001 0.00015 0.00015 0.60845 Z16 -3.37664 0.00000 -0.00007 0.00004 -0.00005 -3.37669 R1 2.05670 0.00007 0.00021 -0.00006 0.00016 2.05686 R2 2.05911 0.00007 0.00031 -0.00001 0.00028 2.05939 R3 2.66017 0.00001 -0.00005 0.00017 0.00012 2.66028 R4 3.71465 -0.00002 -0.00175 0.00011 -0.00163 3.71302 R5 2.06179 -0.00016 -0.00049 0.00003 -0.00048 2.06131 R6 2.66027 0.00001 -0.00006 0.00017 0.00011 2.66038 R7 2.05679 0.00007 0.00021 -0.00006 0.00016 2.05694 R8 2.05910 0.00007 0.00031 -0.00002 0.00028 2.05939 R9 3.71465 -0.00002 -0.00175 0.00011 -0.00163 3.71302 R10 2.05670 0.00007 0.00021 -0.00006 0.00016 2.05686 R11 2.05911 0.00007 0.00031 -0.00001 0.00028 2.05939 R12 2.66017 0.00001 -0.00005 0.00017 0.00012 2.66028 R13 2.06179 -0.00016 -0.00049 0.00003 -0.00048 2.06131 R14 2.66027 0.00001 -0.00006 0.00017 0.00011 2.66038 R15 2.05679 0.00007 0.00021 -0.00006 0.00016 2.05694 R16 2.05910 0.00007 0.00031 -0.00002 0.00028 2.05939 A1 1.96330 0.00000 -0.00070 0.00011 -0.00060 1.96270 A2 2.05656 -0.00002 -0.00020 -0.00009 -0.00028 2.05628 A3 1.70579 0.00001 0.00054 0.00010 0.00064 1.70643 A4 2.06538 0.00003 0.00010 -0.00005 0.00008 2.06546 A5 1.78772 -0.00001 0.00045 -0.00010 0.00036 1.78807 A6 1.80967 -0.00002 0.00016 0.00007 0.00022 1.80989 A7 2.05554 -0.00004 -0.00031 -0.00021 -0.00051 2.05502 A8 2.08862 0.00008 0.00045 0.00018 0.00064 2.08927 A9 2.05588 -0.00004 -0.00032 -0.00021 -0.00052 2.05536 A10 2.05608 -0.00002 -0.00019 -0.00010 -0.00027 2.05580 A11 2.06494 0.00003 0.00011 -0.00006 0.00009 2.06503 A12 1.80987 -0.00002 0.00016 0.00007 0.00022 1.81010 A13 1.96323 0.00000 -0.00072 0.00011 -0.00061 1.96262 A14 1.70630 0.00001 0.00052 0.00010 0.00062 1.70692 A15 1.78856 -0.00001 0.00044 -0.00009 0.00036 1.78893 A16 1.70579 0.00001 0.00054 0.00010 0.00064 1.70643 A17 1.78772 -0.00001 0.00045 -0.00010 0.00036 1.78807 A18 1.80967 -0.00002 0.00016 0.00007 0.00022 1.80989 A19 1.96330 0.00000 -0.00070 0.00011 -0.00060 1.96270 A20 2.05656 -0.00002 -0.00020 -0.00009 -0.00028 2.05628 A21 2.06538 0.00003 0.00010 -0.00005 0.00008 2.06546 A22 2.05554 -0.00004 -0.00031 -0.00021 -0.00051 2.05502 A23 2.08862 0.00008 0.00045 0.00018 0.00064 2.08927 A24 2.05588 -0.00004 -0.00032 -0.00021 -0.00052 2.05536 A25 1.80987 -0.00002 0.00016 0.00007 0.00022 1.81010 A26 1.70630 0.00001 0.00052 0.00010 0.00062 1.70692 A27 1.78856 -0.00001 0.00044 -0.00009 0.00036 1.78893 A28 2.05608 -0.00002 -0.00019 -0.00010 -0.00027 2.05580 A29 2.06494 0.00003 0.00011 -0.00006 0.00009 2.06503 A30 1.96323 0.00000 -0.00072 0.00011 -0.00061 1.96262 D1 -2.85558 0.00000 0.00077 -0.00029 0.00049 -2.85509 D2 0.72181 0.00000 0.00122 0.00035 0.00159 0.72340 D3 -0.39624 0.00001 -0.00063 -0.00031 -0.00094 -0.39718 D4 -3.10204 0.00001 -0.00018 0.00033 0.00016 -3.10188 D5 1.56759 0.00000 0.00012 -0.00042 -0.00031 1.56729 D6 -1.13820 0.00001 0.00057 0.00023 0.00079 -1.13741 D7 -1.16784 -0.00005 -0.00073 -0.00022 -0.00095 -1.16878 D8 3.00030 -0.00003 -0.00077 -0.00018 -0.00095 2.99935 D9 0.99001 -0.00003 -0.00029 -0.00030 -0.00059 0.98941 D10 3.10536 -0.00005 -0.00026 -0.00034 -0.00060 3.10475 D11 0.99030 -0.00003 -0.00030 -0.00029 -0.00061 0.98970 D12 -1.01998 -0.00003 0.00018 -0.00041 -0.00025 -1.02024 D13 0.94748 -0.00007 -0.00069 -0.00026 -0.00094 0.94654 D14 -1.16757 -0.00005 -0.00073 -0.00022 -0.00095 -1.16852 D15 3.10533 -0.00005 -0.00025 -0.00034 -0.00059 3.10474 D16 -0.72225 0.00000 -0.00120 -0.00035 -0.00157 -0.72381 D17 3.10312 -0.00001 0.00018 -0.00032 -0.00015 3.10298 D18 1.13831 -0.00001 -0.00057 -0.00023 -0.00079 1.13752 D19 2.85523 0.00001 -0.00075 0.00029 -0.00047 2.85476 D20 0.39741 -0.00001 0.00063 0.00033 0.00095 0.39837 D21 -1.56740 0.00000 -0.00012 0.00042 0.00031 -1.56709 D22 1.16784 0.00005 0.00073 0.00022 0.00095 1.16878 D23 -3.10536 0.00005 0.00026 0.00034 0.00060 -3.10475 D24 -0.94748 0.00007 0.00069 0.00026 0.00094 -0.94654 D25 -3.00030 0.00003 0.00077 0.00018 0.00095 -2.99935 D26 -0.99030 0.00003 0.00030 0.00029 0.00061 -0.98970 D27 1.16757 0.00005 0.00073 0.00022 0.00095 1.16852 D28 -0.99001 0.00003 0.00029 0.00030 0.00059 -0.98941 D29 1.01998 0.00003 -0.00018 0.00041 0.00025 1.02024 D30 -3.10533 0.00005 0.00025 0.00034 0.00059 -3.10474 D31 -1.56759 0.00000 -0.00012 0.00042 0.00031 -1.56729 D32 1.13820 -0.00001 -0.00057 -0.00023 -0.00079 1.13741 D33 2.85558 0.00000 -0.00077 0.00029 -0.00049 2.85509 D34 -0.72181 0.00000 -0.00122 -0.00035 -0.00159 -0.72340 D35 0.39624 -0.00001 0.00063 0.00031 0.00094 0.39718 D36 3.10204 -0.00001 0.00018 -0.00033 -0.00016 3.10188 D37 -1.13831 0.00001 0.00057 0.00023 0.00079 -1.13752 D38 0.72225 0.00000 0.00120 0.00035 0.00157 0.72381 D39 -3.10312 0.00001 -0.00018 0.00032 0.00015 -3.10298 D40 1.56740 0.00000 0.00012 -0.00042 -0.00031 1.56709 D41 -2.85523 -0.00001 0.00075 -0.00029 0.00047 -2.85476 D42 -0.39741 0.00001 -0.00063 -0.00033 -0.00095 -0.39837 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-3.608553D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X2 R(2,-1) 1.5164 -DE/DX = 0.0001 ! ! Y2 R(2,-2) 1.2001 -DE/DX = 0.0001 ! ! Z2 R(2,-3) 0.6051 -DE/DX = 0.0 ! ! X3 R(3,-1) 2.397 -DE/DX = 0.0001 ! ! Y3 R(3,-2) -0.3802 -DE/DX = -0.0001 ! ! Z3 R(3,-3) 0.6828 -DE/DX = 0.0 ! ! X5 R(5,-1) 0.4048 -DE/DX = 0.0 ! ! Y5 R(5,-2) -1.5005 -DE/DX = 0.0002 ! ! Z5 R(5,-3) 1.5996 -DE/DX = -0.0001 ! ! X7 R(7,-1) -0.9828 -DE/DX = -0.0001 ! ! Y7 R(7,-2) 1.2352 -DE/DX = 0.0001 ! ! Z7 R(7,-3) 1.2704 -DE/DX = 0.0 ! ! X8 R(8,-1) -1.7495 -DE/DX = -0.0001 ! ! Y8 R(8,-2) -0.3219 -DE/DX = -0.0001 ! ! Z8 R(8,-3) 1.7868 -DE/DX = 0.0 ! ! X10 R(10,-1) -1.5164 -DE/DX = -0.0001 ! ! Y10 R(10,-2) -1.2001 -DE/DX = -0.0001 ! ! Z10 R(10,-3) -0.6051 -DE/DX = 0.0 ! ! X11 R(11,-1) -2.397 -DE/DX = -0.0001 ! ! Y11 R(11,-2) 0.3802 -DE/DX = 0.0001 ! ! Z11 R(11,-3) -0.6828 -DE/DX = 0.0 ! ! X13 R(13,-1) -0.4048 -DE/DX = 0.0 ! ! Y13 R(13,-2) 1.5005 -DE/DX = -0.0002 ! ! Z13 R(13,-3) -1.5996 -DE/DX = 0.0001 ! ! X15 R(15,-1) 0.9828 -DE/DX = 0.0001 ! ! Y15 R(15,-2) -1.2352 -DE/DX = -0.0001 ! ! Z15 R(15,-3) -1.2704 -DE/DX = 0.0 ! ! X16 R(16,-1) 1.7495 -DE/DX = 0.0001 ! ! Y16 R(16,-2) 0.3219 -DE/DX = 0.0001 ! ! Z16 R(16,-3) -1.7868 -DE/DX = 0.0 ! ! R1 R(1,2) 1.0884 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9657 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0911 -DE/DX = -0.0002 ! ! R6 R(4,6) 1.4078 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0884 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.0896 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.9657 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0884 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.0896 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.4077 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0911 -DE/DX = -0.0002 ! ! R14 R(12,14) 1.4078 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0884 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0896 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.4889 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.8321 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.7344 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.3375 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.4287 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.6862 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.7735 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.6692 -DE/DX = 0.0001 ! ! A9 A(5,4,6) 117.7935 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.8045 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.3124 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.6981 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4847 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.7635 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.4771 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.7344 -DE/DX = 0.0 ! ! A17 A(6,9,11) 102.4287 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.6862 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4889 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.8321 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.3375 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.7735 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.6692 -DE/DX = 0.0001 ! ! A24 A(13,12,14) 117.7935 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.6981 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.7635 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.4771 -DE/DX = 0.0 ! ! A28 A(12,14,15) 117.8045 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.3124 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4847 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.6126 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 41.3567 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -22.7031 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7337 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 89.8166 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -65.2141 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.9121 -DE/DX = -0.0001 ! ! D8 D(2,1,14,15) 171.9043 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.7233 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.9238 -DE/DX = -0.0001 ! ! D11 D(3,1,14,15) 56.7402 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -58.4408 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.2869 -DE/DX = -0.0001 ! ! D14 D(4,1,14,15) -66.8968 -DE/DX = -0.0001 ! ! D15 D(4,1,14,16) 177.9223 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) -41.3816 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7958 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 65.2204 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 163.5927 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 22.7701 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -89.8054 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.9121 -DE/DX = 0.0001 ! ! D23 D(4,6,9,11) -177.9238 -DE/DX = 0.0001 ! ! D24 D(4,6,9,12) -54.2869 -DE/DX = 0.0001 ! ! D25 D(7,6,9,10) -171.9043 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.7402 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.8968 -DE/DX = 0.0001 ! ! D28 D(8,6,9,10) -56.7233 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 58.4408 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.9223 -DE/DX = 0.0001 ! ! D31 D(6,9,12,13) -89.8166 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 65.2141 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 163.6126 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -41.3567 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 22.7031 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7337 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -65.2204 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 41.3816 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7958 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 89.8054 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -163.5927 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -22.7701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428275 0.115561 0.627919 2 1 0 1.516354 1.200111 0.605118 3 1 0 2.397033 -0.380214 0.682821 4 6 0 0.351135 -0.441469 1.342836 5 1 0 0.404814 -1.500513 1.599627 6 6 0 -0.923904 0.148508 1.253542 7 1 0 -0.982802 1.235186 1.270422 8 1 0 -1.749497 -0.321900 1.786842 9 6 0 -1.428275 -0.115561 -0.627919 10 1 0 -1.516354 -1.200111 -0.605118 11 1 0 -2.397033 0.380214 -0.682821 12 6 0 -0.351135 0.441469 -1.342836 13 1 0 -0.404814 1.500513 -1.599627 14 6 0 0.923904 -0.148508 -1.253542 15 1 0 0.982802 -1.235186 -1.270422 16 1 0 1.749497 0.321900 -1.786842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088359 0.000000 3 H 1.089633 1.810817 0.000000 4 C 1.407699 2.144002 2.150597 0.000000 5 H 2.145549 3.085115 2.462628 1.091053 0.000000 6 C 2.434180 2.735175 3.410849 1.407754 2.145819 7 H 2.734898 2.586435 3.791844 2.143783 3.085110 8 H 3.410675 3.791935 4.291383 2.150370 2.462770 9 C 3.128965 3.452855 4.052290 2.675143 3.200042 10 H 3.452855 4.052537 4.200668 2.803137 2.939732 11 H 4.052290 4.200668 5.042449 3.511535 4.073947 12 C 2.675143 2.803137 3.511535 2.913004 3.605667 13 H 3.200042 2.939732 4.073947 3.605667 4.460591 14 C 1.965710 2.371579 2.444033 2.674895 3.199678 15 H 2.372059 3.119776 2.558551 2.803232 2.939668 16 H 2.444755 2.558726 2.647924 3.511841 4.074006 6 7 8 9 10 6 C 0.000000 7 H 1.088404 0.000000 8 H 1.089631 1.810808 0.000000 9 C 1.965710 2.372059 2.444755 0.000000 10 H 2.371579 3.119776 2.558726 1.088359 0.000000 11 H 2.444033 2.558551 2.647924 1.089633 1.810817 12 C 2.674895 2.803232 3.511841 1.407699 2.144002 13 H 3.199678 2.939668 4.074006 2.145549 3.085115 14 C 3.128591 3.452613 4.052292 2.434180 2.735175 15 H 3.452613 4.052436 4.200764 2.734898 2.586435 16 H 4.052292 4.200764 5.042682 3.410675 3.791935 11 12 13 14 15 11 H 0.000000 12 C 2.150597 0.000000 13 H 2.462628 1.091053 0.000000 14 C 3.410849 1.407754 2.145819 0.000000 15 H 3.791844 2.143783 3.085110 1.088404 0.000000 16 H 4.291383 2.150370 2.462770 1.089631 1.810808 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428275 0.115561 0.627919 2 1 0 1.516354 1.200111 0.605118 3 1 0 2.397033 -0.380214 0.682821 4 6 0 0.351135 -0.441469 1.342836 5 1 0 0.404814 -1.500513 1.599627 6 6 0 -0.923904 0.148508 1.253542 7 1 0 -0.982802 1.235186 1.270422 8 1 0 -1.749497 -0.321900 1.786842 9 6 0 -1.428275 -0.115561 -0.627919 10 1 0 -1.516354 -1.200111 -0.605118 11 1 0 -2.397033 0.380214 -0.682821 12 6 0 -0.351135 0.441469 -1.342836 13 1 0 -0.404814 1.500513 -1.599627 14 6 0 0.923904 -0.148508 -1.253542 15 1 0 0.982802 -1.235186 -1.270422 16 1 0 1.749497 0.321900 -1.786842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5232243 4.0696123 2.4620986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18646 -10.18646 -10.18644 -10.18644 -10.16946 Alpha occ. eigenvalues -- -10.16946 -0.80676 -0.74820 -0.69936 -0.62932 Alpha occ. eigenvalues -- -0.55619 -0.54171 -0.47002 -0.44890 -0.43202 Alpha occ. eigenvalues -- -0.39977 -0.37177 -0.36434 -0.35776 -0.34708 Alpha occ. eigenvalues -- -0.33477 -0.26433 -0.19337 Alpha virt. eigenvalues -- -0.01154 0.06417 0.10971 0.11208 0.13072 Alpha virt. eigenvalues -- 0.14653 0.15185 0.15381 0.18888 0.19195 Alpha virt. eigenvalues -- 0.19787 0.19987 0.22291 0.30407 0.31675 Alpha virt. eigenvalues -- 0.35196 0.35242 0.50242 0.51083 0.51619 Alpha virt. eigenvalues -- 0.52514 0.57521 0.57716 0.60912 0.62564 Alpha virt. eigenvalues -- 0.63410 0.64895 0.66889 0.74353 0.74715 Alpha virt. eigenvalues -- 0.79558 0.80607 0.81005 0.83958 0.85952 Alpha virt. eigenvalues -- 0.86153 0.87811 0.90555 0.93810 0.94195 Alpha virt. eigenvalues -- 0.94426 0.96098 0.97691 1.04743 1.16337 Alpha virt. eigenvalues -- 1.17825 1.22205 1.24774 1.37529 1.39590 Alpha virt. eigenvalues -- 1.40493 1.52833 1.56441 1.58619 1.71392 Alpha virt. eigenvalues -- 1.73358 1.74690 1.80006 1.81418 1.89088 Alpha virt. eigenvalues -- 1.95465 2.01634 2.04082 2.08539 2.08626 Alpha virt. eigenvalues -- 2.09112 2.24334 2.24561 2.26434 2.27607 Alpha virt. eigenvalues -- 2.28842 2.29487 2.31116 2.47110 2.51688 Alpha virt. eigenvalues -- 2.58819 2.59371 2.76277 2.79197 2.81153 Alpha virt. eigenvalues -- 2.84521 4.14472 4.25277 4.26660 4.42289 Alpha virt. eigenvalues -- 4.42311 4.50698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092005 0.375520 0.359575 0.552503 -0.053144 -0.047590 2 H 0.375520 0.575697 -0.041691 -0.033118 0.005606 -0.008162 3 H 0.359575 -0.041691 0.577362 -0.028126 -0.007182 0.005491 4 C 0.552503 -0.033118 -0.028126 4.832830 0.377802 0.552481 5 H -0.053144 0.005606 -0.007182 0.377802 0.616536 -0.053146 6 C -0.047590 -0.008162 0.005491 0.552481 -0.053146 5.092221 7 H -0.008161 0.004895 -0.000120 -0.033136 0.005606 0.375504 8 H 0.005491 -0.000120 -0.000205 -0.028138 -0.007178 0.359570 9 C -0.021735 -0.000170 0.000567 -0.040093 -0.001154 0.149212 10 H -0.000170 0.000068 -0.000045 -0.007719 0.001528 -0.023597 11 H 0.000567 -0.000045 -0.000002 0.002168 -0.000048 -0.009467 12 C -0.040093 -0.007719 0.002168 -0.054920 -0.000534 -0.040099 13 H -0.001154 0.001528 -0.000048 -0.000534 0.000026 -0.001156 14 C 0.149212 -0.023597 -0.009467 -0.040099 -0.001156 -0.021746 15 H -0.023586 0.002428 -0.002071 -0.007719 0.001529 -0.000170 16 H -0.009452 -0.002070 -0.000812 0.002168 -0.000048 0.000568 7 8 9 10 11 12 1 C -0.008161 0.005491 -0.021735 -0.000170 0.000567 -0.040093 2 H 0.004895 -0.000120 -0.000170 0.000068 -0.000045 -0.007719 3 H -0.000120 -0.000205 0.000567 -0.000045 -0.000002 0.002168 4 C -0.033136 -0.028138 -0.040093 -0.007719 0.002168 -0.054920 5 H 0.005606 -0.007178 -0.001154 0.001528 -0.000048 -0.000534 6 C 0.375504 0.359570 0.149212 -0.023597 -0.009467 -0.040099 7 H 0.575718 -0.041680 -0.023586 0.002428 -0.002071 -0.007719 8 H -0.041680 0.577365 -0.009452 -0.002070 -0.000812 0.002168 9 C -0.023586 -0.009452 5.092005 0.375520 0.359575 0.552503 10 H 0.002428 -0.002070 0.375520 0.575697 -0.041691 -0.033118 11 H -0.002071 -0.000812 0.359575 -0.041691 0.577362 -0.028126 12 C -0.007719 0.002168 0.552503 -0.033118 -0.028126 4.832830 13 H 0.001529 -0.000048 -0.053144 0.005606 -0.007182 0.377802 14 C -0.000170 0.000568 -0.047590 -0.008162 0.005491 0.552481 15 H 0.000068 -0.000045 -0.008161 0.004895 -0.000120 -0.033136 16 H -0.000045 -0.000002 0.005491 -0.000120 -0.000205 -0.028138 13 14 15 16 1 C -0.001154 0.149212 -0.023586 -0.009452 2 H 0.001528 -0.023597 0.002428 -0.002070 3 H -0.000048 -0.009467 -0.002071 -0.000812 4 C -0.000534 -0.040099 -0.007719 0.002168 5 H 0.000026 -0.001156 0.001529 -0.000048 6 C -0.001156 -0.021746 -0.000170 0.000568 7 H 0.001529 -0.000170 0.000068 -0.000045 8 H -0.000048 0.000568 -0.000045 -0.000002 9 C -0.053144 -0.047590 -0.008161 0.005491 10 H 0.005606 -0.008162 0.004895 -0.000120 11 H -0.007182 0.005491 -0.000120 -0.000205 12 C 0.377802 0.552481 -0.033136 -0.028138 13 H 0.616536 -0.053146 0.005606 -0.007178 14 C -0.053146 5.092221 0.375504 0.359570 15 H 0.005606 0.375504 0.575718 -0.041680 16 H -0.007178 0.359570 -0.041680 0.577365 Mulliken charges: 1 1 C -0.329787 2 H 0.150950 3 H 0.144606 4 C -0.046347 5 H 0.114959 6 C -0.329913 7 H 0.150941 8 H 0.144590 9 C -0.329787 10 H 0.150950 11 H 0.144606 12 C -0.046347 13 H 0.114959 14 C -0.329913 15 H 0.150941 16 H 0.144590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034230 4 C 0.068612 6 C -0.034382 9 C -0.034230 12 C 0.068612 14 C -0.034382 Electronic spatial extent (au): = 570.6123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0086 YY= -36.0647 ZZ= -42.2281 XY= -0.2302 XZ= -1.7958 YZ= -0.8361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0919 YY= 2.0358 ZZ= -4.1276 XY= -0.2302 XZ= -1.7958 YZ= -0.8361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.0654 YYYY= -94.7902 ZZZZ= -379.1308 XXXY= 3.0224 XXXZ= -4.3386 YYYX= 5.2359 YYYZ= 13.5307 ZZZX= -12.0539 ZZZY= 10.2875 XXYY= -70.4549 XXZZ= -113.6298 YYZZ= -71.5753 XXYZ= 2.1455 YYXZ= -0.1579 ZZXY= 2.3525 N-N= 2.306981402221D+02 E-N=-1.003532885728D+03 KE= 2.321974776804D+02 Symmetry AG KE= 1.145633888419D+02 Symmetry AU KE= 1.176340888384D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H10|AWP13|27-Nov -2015|0||# opt=modredundant freq rb3lyp/6-31g(d) geom=connectivity||Ch air_Act_Energy_M1||0,1|C,1.4282746438,0.1155611036,0.6279190043|H,1.51 63540766,1.200110915,0.6051175601|H,2.3970329082,-0.3802139935,0.68282 08058|C,0.3511353032,-0.4414686665,1.3428356782|H,0.4048144413,-1.5005 126967,1.5996265547|C,-0.9239041572,0.1485084329,1.253541737|H,-0.9828 024847,1.2351864789,1.2704223069|H,-1.7494967395,-0.3218998706,1.78684 16209|C,-1.4282746438,-0.1155611036,-0.6279190043|H,-1.5163540766,-1.2 00110915,-0.6051175601|H,-2.3970329082,0.3802139935,-0.6828208058|C,-0 .3511353032,0.4414686665,-1.3428356782|H,-0.4048144413,1.5005126967,-1 .5996265547|C,0.9239041572,-0.1485084329,-1.253541737|H,0.9828024847,- 1.2351864789,-1.2704223069|H,1.7494967395,0.3218998706,-1.7868416209|| Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569086|RMSD=2.384e-009|RM SF=1.217e-004|Dipole=0.,0.,0.|Quadrupole=1.5552441,1.5135502,-3.068794 3,-0.1711435,-1.3351208,-0.6216013|PG=CI [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 19:53:33 2015. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.chk" ------------------- Chair_Act_Energy_M1 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4282746438,0.1155611036,0.6279190043 H,0,1.5163540766,1.200110915,0.6051175601 H,0,2.3970329082,-0.3802139935,0.6828208058 C,0,0.3511353032,-0.4414686665,1.3428356782 H,0,0.4048144413,-1.5005126967,1.5996265547 C,0,-0.9239041572,0.1485084329,1.253541737 H,0,-0.9828024847,1.2351864789,1.2704223069 H,0,-1.7494967395,-0.3218998706,1.7868416209 C,0,-1.4282746438,-0.1155611036,-0.6279190043 H,0,-1.5163540766,-1.200110915,-0.6051175601 H,0,-2.3970329082,0.3802139935,-0.6828208058 C,0,-0.3511353032,0.4414686665,-1.3428356782 H,0,-0.4048144413,1.5005126967,-1.5996265547 C,0,0.9239041572,-0.1485084329,-1.253541737 H,0,0.9828024847,-1.2351864789,-1.2704223069 H,0,1.7494967395,0.3218998706,-1.7868416209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X2 R(2,-1) 1.5164 calculate D2E/DX2 analytically ! ! Y2 R(2,-2) 1.2001 calculate D2E/DX2 analytically ! ! Z2 R(2,-3) 0.6051 calculate D2E/DX2 analytically ! ! X3 R(3,-1) 2.397 calculate D2E/DX2 analytically ! ! Y3 R(3,-2) -0.3802 calculate D2E/DX2 analytically ! ! Z3 R(3,-3) 0.6828 calculate D2E/DX2 analytically ! ! X5 R(5,-1) 0.4048 calculate D2E/DX2 analytically ! ! Y5 R(5,-2) -1.5005 calculate D2E/DX2 analytically ! ! Z5 R(5,-3) 1.5996 calculate D2E/DX2 analytically ! ! X7 R(7,-1) -0.9828 calculate D2E/DX2 analytically ! ! Y7 R(7,-2) 1.2352 calculate D2E/DX2 analytically ! ! Z7 R(7,-3) 1.2704 calculate D2E/DX2 analytically ! ! X8 R(8,-1) -1.7495 calculate D2E/DX2 analytically ! ! Y8 R(8,-2) -0.3219 calculate D2E/DX2 analytically ! ! Z8 R(8,-3) 1.7868 calculate D2E/DX2 analytically ! ! X10 R(10,-1) -1.5164 calculate D2E/DX2 analytically ! ! Y10 R(10,-2) -1.2001 calculate D2E/DX2 analytically ! ! Z10 R(10,-3) -0.6051 calculate D2E/DX2 analytically ! ! X11 R(11,-1) -2.397 calculate D2E/DX2 analytically ! ! Y11 R(11,-2) 0.3802 calculate D2E/DX2 analytically ! ! Z11 R(11,-3) -0.6828 calculate D2E/DX2 analytically ! ! X13 R(13,-1) -0.4048 calculate D2E/DX2 analytically ! ! Y13 R(13,-2) 1.5005 calculate D2E/DX2 analytically ! ! Z13 R(13,-3) -1.5996 calculate D2E/DX2 analytically ! ! X15 R(15,-1) 0.9828 calculate D2E/DX2 analytically ! ! Y15 R(15,-2) -1.2352 calculate D2E/DX2 analytically ! ! Z15 R(15,-3) -1.2704 calculate D2E/DX2 analytically ! ! X16 R(16,-1) 1.7495 calculate D2E/DX2 analytically ! ! Y16 R(16,-2) 0.3219 calculate D2E/DX2 analytically ! ! Z16 R(16,-3) -1.7868 calculate D2E/DX2 analytically ! ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.9657 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.9657 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4077 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4889 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8321 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.7344 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.3375 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.4287 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.6862 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.7735 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.6692 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.7935 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.8045 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.3124 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.6981 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4847 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 97.7635 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 102.4771 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 97.7344 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 102.4287 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.6862 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4889 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.8321 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.3375 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.7735 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.6692 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.7935 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.6981 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 97.7635 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.4771 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 117.8045 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.3124 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4847 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.6126 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 41.3567 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -22.7031 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7337 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 89.8166 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -65.2141 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.9121 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 171.9043 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.7233 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.9238 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 56.7402 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -58.4408 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.2869 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.8968 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.9223 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -41.3816 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7958 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 65.2204 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 163.5927 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 22.7701 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -89.8054 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.9121 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.9238 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.2869 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -171.9043 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.7402 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.8968 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.7233 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 58.4408 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.9223 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -89.8166 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 65.2141 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 163.6126 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -41.3567 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 22.7031 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7337 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -65.2204 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 41.3816 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7958 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 89.8054 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -163.5927 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -22.7701 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428275 0.115561 0.627919 2 1 0 1.516354 1.200111 0.605118 3 1 0 2.397033 -0.380214 0.682821 4 6 0 0.351135 -0.441469 1.342836 5 1 0 0.404814 -1.500513 1.599627 6 6 0 -0.923904 0.148508 1.253542 7 1 0 -0.982802 1.235186 1.270422 8 1 0 -1.749497 -0.321900 1.786842 9 6 0 -1.428275 -0.115561 -0.627919 10 1 0 -1.516354 -1.200111 -0.605118 11 1 0 -2.397033 0.380214 -0.682821 12 6 0 -0.351135 0.441469 -1.342836 13 1 0 -0.404814 1.500513 -1.599627 14 6 0 0.923904 -0.148508 -1.253542 15 1 0 0.982802 -1.235186 -1.270422 16 1 0 1.749497 0.321900 -1.786842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088359 0.000000 3 H 1.089633 1.810817 0.000000 4 C 1.407699 2.144002 2.150597 0.000000 5 H 2.145549 3.085115 2.462628 1.091053 0.000000 6 C 2.434180 2.735175 3.410849 1.407754 2.145819 7 H 2.734898 2.586435 3.791844 2.143783 3.085110 8 H 3.410675 3.791935 4.291383 2.150370 2.462770 9 C 3.128965 3.452855 4.052290 2.675143 3.200042 10 H 3.452855 4.052537 4.200668 2.803137 2.939732 11 H 4.052290 4.200668 5.042449 3.511535 4.073947 12 C 2.675143 2.803137 3.511535 2.913004 3.605667 13 H 3.200042 2.939732 4.073947 3.605667 4.460591 14 C 1.965710 2.371579 2.444033 2.674895 3.199678 15 H 2.372059 3.119776 2.558551 2.803232 2.939668 16 H 2.444755 2.558726 2.647924 3.511841 4.074006 6 7 8 9 10 6 C 0.000000 7 H 1.088404 0.000000 8 H 1.089631 1.810808 0.000000 9 C 1.965710 2.372059 2.444755 0.000000 10 H 2.371579 3.119776 2.558726 1.088359 0.000000 11 H 2.444033 2.558551 2.647924 1.089633 1.810817 12 C 2.674895 2.803232 3.511841 1.407699 2.144002 13 H 3.199678 2.939668 4.074006 2.145549 3.085115 14 C 3.128591 3.452613 4.052292 2.434180 2.735175 15 H 3.452613 4.052436 4.200764 2.734898 2.586435 16 H 4.052292 4.200764 5.042682 3.410675 3.791935 11 12 13 14 15 11 H 0.000000 12 C 2.150597 0.000000 13 H 2.462628 1.091053 0.000000 14 C 3.410849 1.407754 2.145819 0.000000 15 H 3.791844 2.143783 3.085110 1.088404 0.000000 16 H 4.291383 2.150370 2.462770 1.089631 1.810808 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428275 0.115561 0.627919 2 1 0 1.516354 1.200111 0.605118 3 1 0 2.397033 -0.380214 0.682821 4 6 0 0.351135 -0.441469 1.342836 5 1 0 0.404814 -1.500513 1.599627 6 6 0 -0.923904 0.148508 1.253542 7 1 0 -0.982802 1.235186 1.270422 8 1 0 -1.749497 -0.321900 1.786842 9 6 0 -1.428275 -0.115561 -0.627919 10 1 0 -1.516354 -1.200111 -0.605118 11 1 0 -2.397033 0.380214 -0.682821 12 6 0 -0.351135 0.441469 -1.342836 13 1 0 -0.404814 1.500513 -1.599627 14 6 0 0.923904 -0.148508 -1.253542 15 1 0 0.982802 -1.235186 -1.270422 16 1 0 1.749497 0.321900 -1.786842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5232243 4.0696123 2.4620986 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6981402221 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= 3.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_Activation_Energy_Calc_M1.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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -234.556908597 A.U. after 1 cycles NFock= 1 Conv=0.26D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 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= 1.02D+02 6.54D+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= 1.79D+01 8.93D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.29D-01 1.89D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 5.45D-03 1.05D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.08D-05 6.07D-04. 26 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.32D-08 2.78D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.91D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.72D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 67.31 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18646 -10.18646 -10.18644 -10.18644 -10.16946 Alpha occ. eigenvalues -- -10.16946 -0.80676 -0.74820 -0.69936 -0.62932 Alpha occ. eigenvalues -- -0.55619 -0.54171 -0.47002 -0.44890 -0.43202 Alpha occ. eigenvalues -- -0.39977 -0.37177 -0.36434 -0.35776 -0.34708 Alpha occ. eigenvalues -- -0.33477 -0.26433 -0.19337 Alpha virt. eigenvalues -- -0.01154 0.06417 0.10971 0.11208 0.13072 Alpha virt. eigenvalues -- 0.14653 0.15185 0.15381 0.18888 0.19195 Alpha virt. eigenvalues -- 0.19787 0.19987 0.22291 0.30407 0.31675 Alpha virt. eigenvalues -- 0.35196 0.35242 0.50242 0.51083 0.51619 Alpha virt. eigenvalues -- 0.52514 0.57521 0.57716 0.60912 0.62564 Alpha virt. eigenvalues -- 0.63410 0.64895 0.66889 0.74353 0.74715 Alpha virt. eigenvalues -- 0.79558 0.80607 0.81005 0.83958 0.85952 Alpha virt. eigenvalues -- 0.86153 0.87811 0.90555 0.93810 0.94195 Alpha virt. eigenvalues -- 0.94426 0.96098 0.97691 1.04743 1.16337 Alpha virt. eigenvalues -- 1.17825 1.22205 1.24774 1.37529 1.39590 Alpha virt. eigenvalues -- 1.40493 1.52833 1.56441 1.58619 1.71392 Alpha virt. eigenvalues -- 1.73358 1.74690 1.80006 1.81418 1.89088 Alpha virt. eigenvalues -- 1.95465 2.01634 2.04082 2.08539 2.08626 Alpha virt. eigenvalues -- 2.09112 2.24334 2.24561 2.26434 2.27607 Alpha virt. eigenvalues -- 2.28842 2.29487 2.31116 2.47110 2.51688 Alpha virt. eigenvalues -- 2.58819 2.59371 2.76277 2.79197 2.81153 Alpha virt. eigenvalues -- 2.84521 4.14472 4.25277 4.26660 4.42289 Alpha virt. eigenvalues -- 4.42311 4.50698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092005 0.375520 0.359575 0.552503 -0.053144 -0.047590 2 H 0.375520 0.575697 -0.041691 -0.033118 0.005606 -0.008162 3 H 0.359575 -0.041691 0.577362 -0.028126 -0.007182 0.005491 4 C 0.552503 -0.033118 -0.028126 4.832830 0.377802 0.552481 5 H -0.053144 0.005606 -0.007182 0.377802 0.616536 -0.053146 6 C -0.047590 -0.008162 0.005491 0.552481 -0.053146 5.092221 7 H -0.008161 0.004895 -0.000120 -0.033136 0.005606 0.375504 8 H 0.005491 -0.000120 -0.000205 -0.028138 -0.007178 0.359570 9 C -0.021735 -0.000170 0.000567 -0.040093 -0.001154 0.149212 10 H -0.000170 0.000068 -0.000045 -0.007719 0.001528 -0.023597 11 H 0.000567 -0.000045 -0.000002 0.002168 -0.000048 -0.009467 12 C -0.040093 -0.007719 0.002168 -0.054920 -0.000534 -0.040099 13 H -0.001154 0.001528 -0.000048 -0.000534 0.000026 -0.001156 14 C 0.149212 -0.023597 -0.009467 -0.040099 -0.001156 -0.021746 15 H -0.023586 0.002428 -0.002071 -0.007719 0.001529 -0.000170 16 H -0.009452 -0.002070 -0.000812 0.002168 -0.000048 0.000568 7 8 9 10 11 12 1 C -0.008161 0.005491 -0.021735 -0.000170 0.000567 -0.040093 2 H 0.004895 -0.000120 -0.000170 0.000068 -0.000045 -0.007719 3 H -0.000120 -0.000205 0.000567 -0.000045 -0.000002 0.002168 4 C -0.033136 -0.028138 -0.040093 -0.007719 0.002168 -0.054920 5 H 0.005606 -0.007178 -0.001154 0.001528 -0.000048 -0.000534 6 C 0.375504 0.359570 0.149212 -0.023597 -0.009467 -0.040099 7 H 0.575718 -0.041680 -0.023586 0.002428 -0.002071 -0.007719 8 H -0.041680 0.577365 -0.009452 -0.002070 -0.000812 0.002168 9 C -0.023586 -0.009452 5.092005 0.375520 0.359575 0.552503 10 H 0.002428 -0.002070 0.375520 0.575697 -0.041691 -0.033118 11 H -0.002071 -0.000812 0.359575 -0.041691 0.577362 -0.028126 12 C -0.007719 0.002168 0.552503 -0.033118 -0.028126 4.832830 13 H 0.001529 -0.000048 -0.053144 0.005606 -0.007182 0.377802 14 C -0.000170 0.000568 -0.047590 -0.008162 0.005491 0.552481 15 H 0.000068 -0.000045 -0.008161 0.004895 -0.000120 -0.033136 16 H -0.000045 -0.000002 0.005491 -0.000120 -0.000205 -0.028138 13 14 15 16 1 C -0.001154 0.149212 -0.023586 -0.009452 2 H 0.001528 -0.023597 0.002428 -0.002070 3 H -0.000048 -0.009467 -0.002071 -0.000812 4 C -0.000534 -0.040099 -0.007719 0.002168 5 H 0.000026 -0.001156 0.001529 -0.000048 6 C -0.001156 -0.021746 -0.000170 0.000568 7 H 0.001529 -0.000170 0.000068 -0.000045 8 H -0.000048 0.000568 -0.000045 -0.000002 9 C -0.053144 -0.047590 -0.008161 0.005491 10 H 0.005606 -0.008162 0.004895 -0.000120 11 H -0.007182 0.005491 -0.000120 -0.000205 12 C 0.377802 0.552481 -0.033136 -0.028138 13 H 0.616536 -0.053146 0.005606 -0.007178 14 C -0.053146 5.092221 0.375504 0.359570 15 H 0.005606 0.375504 0.575718 -0.041680 16 H -0.007178 0.359570 -0.041680 0.577365 Mulliken charges: 1 1 C -0.329787 2 H 0.150950 3 H 0.144606 4 C -0.046347 5 H 0.114959 6 C -0.329913 7 H 0.150941 8 H 0.144590 9 C -0.329787 10 H 0.150950 11 H 0.144606 12 C -0.046347 13 H 0.114959 14 C -0.329913 15 H 0.150941 16 H 0.144590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034230 4 C 0.068612 6 C -0.034382 9 C -0.034230 12 C 0.068612 14 C -0.034382 APT charges: 1 1 C 0.125703 2 H -0.029347 3 H -0.001588 4 C -0.199324 5 H 0.009727 6 C 0.125868 7 H -0.029410 8 H -0.001630 9 C 0.125703 10 H -0.029347 11 H -0.001588 12 C -0.199324 13 H 0.009727 14 C 0.125868 15 H -0.029410 16 H -0.001630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094769 4 C -0.189597 6 C 0.094828 9 C 0.094769 12 C -0.189597 14 C 0.094828 Electronic spatial extent (au): = 570.6123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0086 YY= -36.0647 ZZ= -42.2281 XY= -0.2302 XZ= -1.7958 YZ= -0.8361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0919 YY= 2.0358 ZZ= -4.1276 XY= -0.2302 XZ= -1.7958 YZ= -0.8361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.0654 YYYY= -94.7902 ZZZZ= -379.1308 XXXY= 3.0224 XXXZ= -4.3386 YYYX= 5.2359 YYYZ= 13.5307 ZZZX= -12.0539 ZZZY= 10.2875 XXYY= -70.4549 XXZZ= -113.6298 YYZZ= -71.5753 XXYZ= 2.1455 YYXZ= -0.1579 ZZXY= 2.3525 N-N= 2.306981402221D+02 E-N=-1.003532885646D+03 KE= 2.321974776411D+02 Symmetry AG KE= 1.145633888252D+02 Symmetry AU KE= 1.176340888159D+02 Exact polarizability: 75.408 -2.423 55.051 -1.256 -8.013 71.478 Approx polarizability: 120.004 -6.009 83.613 3.018 -20.702 131.695 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 --- -571.6922 -26.2521 -15.4582 0.0008 0.0009 0.0009 Low frequencies --- 13.6454 195.0299 260.2838 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3730938 0.5531580 8.0592788 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 AU AU AG Frequencies -- -571.6922 195.0299 260.2801 Red. masses -- 10.4811 2.1437 7.9555 Frc consts -- 2.0183 0.0480 0.3175 IR Inten -- 0.0928 0.8674 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.45 -0.03 0.15 -0.01 0.10 0.03 0.37 2 1 -0.06 0.01 -0.10 -0.23 0.17 -0.10 -0.01 0.03 0.14 3 1 0.06 -0.02 0.13 0.06 0.33 0.01 0.08 0.01 0.23 4 6 0.07 0.00 -0.02 0.06 0.00 -0.01 0.03 -0.02 0.13 5 1 0.03 0.00 -0.01 0.20 0.00 -0.05 0.04 -0.02 0.14 6 6 -0.15 -0.02 -0.43 -0.02 -0.15 0.03 0.10 0.03 0.37 7 1 0.00 -0.01 0.11 -0.15 -0.16 0.20 0.08 0.03 0.13 8 1 -0.01 0.02 -0.14 0.04 -0.33 -0.04 0.04 0.01 0.24 9 6 0.08 0.02 0.45 -0.03 0.15 -0.01 -0.10 -0.03 -0.37 10 1 -0.06 0.01 -0.10 -0.23 0.17 -0.10 0.01 -0.03 -0.14 11 1 0.06 -0.02 0.13 0.06 0.33 0.01 -0.08 -0.01 -0.23 12 6 0.07 0.00 -0.02 0.06 0.00 -0.01 -0.03 0.02 -0.13 13 1 0.03 0.00 -0.01 0.20 0.00 -0.05 -0.04 0.02 -0.14 14 6 -0.15 -0.02 -0.43 -0.02 -0.15 0.03 -0.10 -0.03 -0.37 15 1 0.00 -0.01 0.11 -0.15 -0.16 0.20 -0.08 -0.03 -0.13 16 1 -0.01 0.02 -0.14 0.04 -0.33 -0.04 -0.04 -0.01 -0.24 4 5 6 AU AG AG Frequencies -- 371.2767 387.1534 438.6479 Red. masses -- 1.9708 4.2804 1.7809 Frc consts -- 0.1601 0.3780 0.2019 IR Inten -- 3.5502 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.22 0.01 0.15 0.08 -0.06 -0.02 2 1 0.22 -0.07 -0.23 0.31 0.01 0.19 0.34 -0.09 -0.07 3 1 -0.02 -0.19 0.01 0.17 -0.09 0.09 -0.03 -0.28 0.04 4 6 0.02 0.14 0.08 0.12 0.00 -0.03 0.01 0.11 0.02 5 1 0.10 0.20 0.35 0.10 0.00 -0.02 0.04 0.14 0.16 6 6 -0.07 -0.06 -0.03 0.11 -0.02 -0.23 -0.08 -0.06 0.03 7 1 -0.31 -0.07 -0.09 0.16 -0.02 -0.31 -0.33 -0.08 0.12 8 1 0.02 -0.19 0.00 0.11 0.07 -0.16 0.04 -0.28 0.03 9 6 0.04 -0.06 -0.06 -0.22 -0.01 -0.15 -0.08 0.06 0.02 10 1 0.22 -0.07 -0.23 -0.31 -0.01 -0.19 -0.34 0.09 0.07 11 1 -0.02 -0.19 0.01 -0.17 0.09 -0.09 0.03 0.28 -0.04 12 6 0.02 0.14 0.08 -0.12 0.00 0.03 -0.01 -0.11 -0.02 13 1 0.10 0.20 0.35 -0.10 0.00 0.02 -0.04 -0.14 -0.16 14 6 -0.07 -0.06 -0.03 -0.11 0.02 0.23 0.08 0.06 -0.03 15 1 -0.31 -0.07 -0.09 -0.16 0.02 0.31 0.33 0.08 -0.12 16 1 0.02 -0.19 0.00 -0.11 -0.07 0.16 -0.04 0.28 -0.03 7 8 9 AU AG AG Frequencies -- 488.9794 515.8121 782.8085 Red. masses -- 1.5421 2.8114 1.3817 Frc consts -- 0.2172 0.4407 0.4988 IR Inten -- 1.4969 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 -0.07 -0.07 -0.03 -0.03 0.02 0.01 2 1 -0.30 0.01 -0.13 -0.15 -0.07 -0.04 0.10 0.01 0.10 3 1 0.04 0.22 0.02 -0.01 0.04 -0.05 -0.09 -0.12 -0.27 4 6 0.02 -0.04 0.09 0.06 -0.04 0.23 0.03 0.04 0.11 5 1 0.10 0.04 0.39 0.15 0.04 0.57 -0.13 -0.11 -0.47 6 6 0.05 0.00 -0.07 0.04 -0.08 -0.06 0.03 0.02 -0.01 7 1 0.19 0.01 -0.26 0.11 -0.07 -0.11 -0.04 0.02 0.15 8 1 -0.02 0.23 0.04 -0.02 0.04 -0.05 -0.06 -0.12 -0.28 9 6 -0.07 0.00 -0.03 0.07 0.07 0.03 0.03 -0.02 -0.01 10 1 -0.30 0.01 -0.13 0.15 0.07 0.04 -0.10 -0.01 -0.10 11 1 0.04 0.22 0.02 0.01 -0.04 0.05 0.09 0.12 0.27 12 6 0.02 -0.04 0.09 -0.06 0.04 -0.23 -0.03 -0.04 -0.11 13 1 0.10 0.04 0.39 -0.15 -0.04 -0.57 0.13 0.11 0.47 14 6 0.05 0.00 -0.07 -0.04 0.08 0.06 -0.03 -0.02 0.01 15 1 0.19 0.01 -0.26 -0.11 0.07 0.11 0.04 -0.02 -0.15 16 1 -0.02 0.23 0.04 0.02 -0.04 0.05 0.06 0.12 0.28 10 11 12 AU AG AU Frequencies -- 791.6313 826.1570 882.0544 Red. masses -- 1.7276 1.1726 1.1212 Frc consts -- 0.6379 0.4716 0.5139 IR Inten -- 168.2354 0.0000 30.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.04 0.03 -0.05 0.01 -0.04 0.02 0.01 2 1 -0.06 -0.01 -0.11 -0.27 -0.03 -0.22 0.09 0.00 -0.13 3 1 0.06 0.07 0.33 0.17 0.24 0.18 -0.12 -0.17 -0.40 4 6 -0.04 -0.01 -0.16 0.02 0.00 -0.01 0.04 0.00 -0.01 5 1 0.11 0.14 0.40 -0.07 0.00 0.02 0.16 0.00 -0.05 6 6 -0.02 -0.01 0.05 0.02 0.05 -0.03 -0.04 -0.02 0.01 7 1 0.00 -0.01 -0.12 -0.13 0.04 0.33 0.15 -0.01 0.07 8 1 0.11 0.07 0.32 0.05 -0.24 -0.24 0.11 0.17 0.41 9 6 0.04 -0.01 0.04 -0.03 0.05 -0.01 -0.04 0.02 0.01 10 1 -0.06 -0.01 -0.11 0.27 0.03 0.22 0.09 0.00 -0.13 11 1 0.06 0.07 0.33 -0.17 -0.24 -0.18 -0.12 -0.17 -0.40 12 6 -0.04 -0.01 -0.16 -0.02 0.00 0.01 0.04 0.00 -0.01 13 1 0.11 0.14 0.40 0.07 0.00 -0.02 0.16 0.00 -0.05 14 6 -0.02 -0.01 0.05 -0.02 -0.05 0.03 -0.04 -0.02 0.01 15 1 0.00 -0.01 -0.12 0.13 -0.04 -0.33 0.15 -0.01 0.07 16 1 0.11 0.07 0.32 -0.05 0.24 0.24 0.11 0.17 0.41 13 14 15 AU AG AU Frequencies -- 939.4958 988.0116 989.5900 Red. masses -- 1.2581 1.6877 1.1770 Frc consts -- 0.6543 0.9707 0.6791 IR Inten -- 1.0843 0.0000 19.4032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.09 0.02 0.05 0.04 -0.03 0.00 2 1 0.33 0.05 0.13 0.08 0.00 -0.10 -0.13 -0.02 -0.22 3 1 -0.14 -0.18 0.21 -0.22 -0.24 -0.22 0.13 0.16 0.19 4 6 -0.03 0.00 0.01 -0.02 0.00 -0.09 0.01 0.04 0.03 5 1 0.18 0.00 -0.05 0.10 0.12 0.33 -0.12 -0.08 -0.43 6 6 0.00 -0.07 0.00 0.10 0.02 0.00 -0.04 -0.03 0.01 7 1 0.22 -0.06 -0.28 -0.10 0.00 -0.03 0.00 -0.02 -0.26 8 1 -0.22 0.18 -0.12 0.05 -0.23 -0.31 -0.01 0.16 0.22 9 6 0.00 0.07 0.00 0.09 -0.02 -0.05 0.04 -0.03 0.00 10 1 0.33 0.05 0.13 -0.08 0.00 0.10 -0.13 -0.02 -0.22 11 1 -0.14 -0.18 0.21 0.22 0.24 0.22 0.13 0.16 0.19 12 6 -0.03 0.00 0.01 0.02 0.00 0.09 0.01 0.04 0.03 13 1 0.18 0.00 -0.05 -0.10 -0.12 -0.33 -0.12 -0.08 -0.43 14 6 0.00 -0.07 0.00 -0.10 -0.02 0.00 -0.04 -0.03 0.01 15 1 0.22 -0.06 -0.28 0.10 0.00 0.03 0.00 -0.02 -0.26 16 1 -0.22 0.18 -0.12 -0.05 0.23 0.31 -0.01 0.16 0.22 16 17 18 AG AU AG Frequencies -- 1000.5138 1036.3089 1053.2856 Red. masses -- 1.0385 1.6588 1.2777 Frc consts -- 0.6125 1.0496 0.8352 IR Inten -- 0.0000 0.3030 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.12 0.01 0.00 -0.07 0.00 0.00 2 1 0.16 0.00 -0.29 -0.05 0.02 -0.06 0.06 -0.01 0.18 3 1 -0.09 -0.10 0.29 0.21 0.16 -0.38 -0.14 -0.10 0.41 4 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.01 5 1 0.27 -0.01 -0.08 0.04 -0.01 0.15 -0.02 0.01 -0.09 6 6 -0.01 -0.02 0.01 -0.10 0.01 0.06 0.06 0.00 -0.04 7 1 0.29 -0.01 0.17 0.02 0.02 -0.08 0.04 -0.01 0.19 8 1 -0.22 0.12 -0.19 -0.37 0.17 -0.22 0.33 -0.10 0.29 9 6 0.01 -0.02 0.00 0.12 0.01 0.00 0.07 0.00 0.00 10 1 -0.16 0.00 0.29 -0.05 0.02 -0.06 -0.06 0.01 -0.18 11 1 0.09 0.10 -0.29 0.21 0.16 -0.38 0.14 0.10 -0.41 12 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.01 13 1 -0.27 0.01 0.08 0.04 -0.01 0.15 0.02 -0.01 0.09 14 6 0.01 0.02 -0.01 -0.10 0.01 0.06 -0.06 0.00 0.04 15 1 -0.29 0.01 -0.17 0.02 0.02 -0.08 -0.04 0.01 -0.19 16 1 0.22 -0.12 0.19 -0.37 0.17 -0.22 -0.33 0.10 -0.29 19 20 21 AU AG AG Frequencies -- 1054.7924 1125.9586 1128.0564 Red. masses -- 1.0465 1.2277 1.2105 Frc consts -- 0.6860 0.9170 0.9076 IR Inten -- 1.5853 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.03 -0.05 0.03 0.04 -0.05 2 1 -0.01 0.04 0.43 -0.02 -0.02 0.16 0.14 0.06 0.52 3 1 0.04 0.05 -0.22 0.00 0.03 0.37 0.02 0.03 0.05 4 6 -0.01 0.00 0.00 0.03 0.01 -0.01 0.01 -0.04 0.00 5 1 -0.15 0.00 0.04 -0.05 -0.01 -0.09 0.05 0.03 0.25 6 6 0.01 -0.02 -0.02 0.04 -0.01 0.06 -0.02 0.05 0.01 7 1 -0.23 -0.04 -0.36 -0.17 -0.02 -0.44 0.04 0.06 0.30 8 1 0.14 -0.05 0.16 -0.14 -0.05 -0.27 -0.12 0.00 -0.17 9 6 0.02 0.02 0.01 0.01 0.03 0.05 -0.03 -0.04 0.05 10 1 -0.01 0.04 0.43 0.02 0.02 -0.16 -0.14 -0.06 -0.52 11 1 0.04 0.05 -0.22 0.00 -0.03 -0.37 -0.02 -0.03 -0.05 12 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.04 0.00 13 1 -0.15 0.00 0.04 0.05 0.01 0.09 -0.05 -0.03 -0.25 14 6 0.01 -0.02 -0.02 -0.04 0.01 -0.06 0.02 -0.05 -0.01 15 1 -0.23 -0.04 -0.36 0.17 0.02 0.44 -0.04 -0.06 -0.30 16 1 0.14 -0.05 0.16 0.14 0.05 0.27 0.12 0.00 0.17 22 23 24 AU AU AG Frequencies -- 1159.3635 1257.9769 1271.7623 Red. masses -- 1.3764 1.4161 1.8707 Frc consts -- 1.0900 1.3204 1.7826 IR Inten -- 0.5228 1.4261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.08 -0.05 -0.05 0.00 -0.01 -0.08 0.02 2 1 0.00 -0.01 -0.43 -0.16 -0.04 0.22 -0.33 -0.05 0.29 3 1 -0.11 -0.12 -0.18 -0.05 -0.04 0.10 0.05 0.04 -0.14 4 6 -0.01 -0.02 -0.03 0.09 0.00 -0.02 -0.01 0.15 -0.06 5 1 -0.01 -0.01 -0.04 0.53 -0.01 -0.14 0.00 0.17 -0.01 6 6 0.07 0.02 0.05 -0.04 0.05 0.02 0.02 -0.08 0.01 7 1 -0.22 0.00 -0.36 -0.25 0.05 -0.11 0.43 -0.06 0.09 8 1 0.00 -0.13 -0.21 -0.09 0.04 -0.07 -0.11 0.05 -0.10 9 6 -0.04 0.02 0.08 -0.05 -0.05 0.00 0.01 0.08 -0.02 10 1 0.00 -0.01 -0.43 -0.16 -0.04 0.22 0.33 0.05 -0.29 11 1 -0.11 -0.12 -0.18 -0.05 -0.04 0.10 -0.05 -0.04 0.14 12 6 -0.01 -0.02 -0.03 0.09 0.00 -0.02 0.01 -0.15 0.06 13 1 -0.01 -0.01 -0.04 0.53 -0.01 -0.14 0.00 -0.17 0.01 14 6 0.07 0.02 0.05 -0.04 0.05 0.02 -0.02 0.08 -0.01 15 1 -0.22 0.00 -0.36 -0.25 0.05 -0.11 -0.43 0.06 -0.09 16 1 0.00 -0.13 -0.21 -0.09 0.04 -0.07 0.11 -0.05 0.10 25 26 27 AG AU AU Frequencies -- 1295.3006 1301.5203 1438.6227 Red. masses -- 1.2926 2.0238 1.4122 Frc consts -- 1.2778 2.0199 1.7220 IR Inten -- 0.0000 1.6585 0.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 -0.03 -0.08 0.05 -0.02 0.03 -0.01 2 1 -0.17 -0.04 0.13 -0.35 -0.06 0.18 -0.17 0.03 0.02 3 1 -0.03 -0.04 -0.05 0.00 -0.02 -0.23 -0.17 -0.25 0.12 4 6 0.06 0.00 -0.01 -0.01 0.15 -0.06 0.12 0.00 -0.03 5 1 0.59 -0.01 -0.16 -0.01 0.17 -0.03 -0.44 0.01 0.12 6 6 -0.04 0.05 -0.01 0.05 -0.08 0.03 -0.01 -0.03 0.02 7 1 -0.21 0.05 -0.03 0.39 -0.07 -0.02 -0.16 -0.02 0.07 8 1 0.00 0.04 0.06 -0.12 -0.01 -0.20 -0.20 0.25 -0.02 9 6 0.03 0.05 -0.03 -0.03 -0.08 0.05 -0.02 0.03 -0.01 10 1 0.17 0.04 -0.13 -0.35 -0.06 0.18 -0.17 0.03 0.02 11 1 0.03 0.04 0.05 0.00 -0.02 -0.23 -0.17 -0.25 0.12 12 6 -0.06 0.00 0.01 -0.01 0.15 -0.06 0.12 0.00 -0.03 13 1 -0.59 0.01 0.16 -0.01 0.17 -0.03 -0.44 0.01 0.12 14 6 0.04 -0.05 0.01 0.05 -0.08 0.03 -0.01 -0.03 0.02 15 1 0.21 -0.05 0.03 0.39 -0.07 -0.02 -0.16 -0.02 0.07 16 1 0.00 -0.04 -0.06 -0.12 -0.01 -0.20 -0.20 0.25 -0.02 28 29 30 AG AU AG Frequencies -- 1471.9618 1548.9114 1549.5806 Red. masses -- 1.2317 1.2592 1.2359 Frc consts -- 1.5723 1.7798 1.7485 IR Inten -- 0.0000 7.6071 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.06 -0.04 0.02 0.05 0.04 -0.02 2 1 0.28 -0.03 0.03 0.34 -0.06 0.00 -0.33 0.06 0.00 3 1 0.18 0.31 -0.07 0.14 0.33 -0.07 -0.14 -0.33 0.05 4 6 -0.09 0.00 0.02 0.00 0.02 -0.03 0.00 -0.02 0.02 5 1 0.25 0.00 -0.07 0.00 0.04 0.00 0.00 -0.03 0.01 6 6 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 0.01 7 1 0.23 0.02 -0.17 -0.28 -0.05 0.16 0.29 0.05 -0.16 8 1 0.18 -0.31 -0.03 -0.15 0.33 0.01 0.14 -0.34 -0.03 9 6 0.00 0.02 0.01 -0.06 -0.04 0.02 -0.05 -0.04 0.02 10 1 -0.28 0.03 -0.03 0.34 -0.06 0.00 0.33 -0.06 0.00 11 1 -0.18 -0.31 0.07 0.14 0.33 -0.07 0.14 0.33 -0.05 12 6 0.09 0.00 -0.02 0.00 0.02 -0.03 0.00 0.02 -0.02 13 1 -0.25 0.00 0.07 0.00 0.04 0.00 0.00 0.03 -0.01 14 6 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 -0.01 15 1 -0.23 -0.02 0.17 -0.28 -0.05 0.16 -0.29 -0.05 0.16 16 1 -0.18 0.31 0.03 -0.15 0.33 0.01 -0.14 0.34 0.03 31 32 33 AU AG AG Frequencies -- 1555.5885 1608.1292 3129.9468 Red. masses -- 1.6056 2.8956 1.0584 Frc consts -- 2.2892 4.4119 6.1089 IR Inten -- 0.0066 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.01 0.12 0.04 -0.06 -0.03 -0.02 0.00 2 1 0.34 -0.05 0.01 -0.31 0.07 0.05 0.02 0.33 -0.01 3 1 0.08 0.27 0.03 -0.01 -0.22 0.01 0.30 -0.16 0.01 4 6 0.11 0.00 -0.03 -0.21 0.00 0.06 0.00 0.00 0.00 5 1 -0.21 0.00 0.06 0.31 0.00 -0.08 0.00 -0.02 0.00 6 6 -0.08 0.03 0.03 0.13 -0.04 -0.01 -0.03 0.02 0.01 7 1 0.31 0.05 -0.19 -0.30 -0.07 0.11 0.01 -0.36 0.00 8 1 0.05 -0.29 -0.06 -0.01 0.22 0.00 0.28 0.17 -0.18 9 6 -0.08 -0.03 0.01 -0.12 -0.04 0.06 0.03 0.02 0.00 10 1 0.34 -0.05 0.01 0.31 -0.07 -0.05 -0.02 -0.33 0.01 11 1 0.08 0.27 0.03 0.01 0.22 -0.01 -0.30 0.16 -0.01 12 6 0.11 0.00 -0.03 0.21 0.00 -0.06 0.00 0.00 0.00 13 1 -0.21 0.00 0.06 -0.31 0.00 0.08 0.00 0.02 0.00 14 6 -0.08 0.03 0.03 -0.13 0.04 0.01 0.03 -0.02 -0.01 15 1 0.31 0.05 -0.19 0.30 0.07 -0.11 -0.01 0.36 0.00 16 1 0.05 -0.29 -0.06 0.01 -0.22 0.00 -0.28 -0.17 0.18 34 35 36 AU AG AU Frequencies -- 3130.0661 3132.8327 3134.0515 Red. masses -- 1.0613 1.0664 1.0574 Frc consts -- 6.1263 6.1664 6.1192 IR Inten -- 27.1378 0.0000 52.2977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 2 1 0.01 0.25 -0.01 0.01 0.24 -0.01 -0.02 -0.36 0.01 3 1 0.30 -0.16 0.01 0.29 -0.15 0.01 -0.31 0.17 -0.02 4 6 0.00 -0.03 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 5 1 -0.02 0.32 -0.08 -0.02 0.44 -0.11 0.00 -0.02 0.01 6 6 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.01 7 1 -0.01 0.28 0.00 -0.01 0.21 -0.01 -0.01 0.35 0.00 8 1 -0.28 -0.16 0.17 -0.22 -0.13 0.14 -0.25 -0.15 0.16 9 6 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 0.00 10 1 0.01 0.25 -0.01 -0.01 -0.24 0.01 -0.02 -0.36 0.01 11 1 0.30 -0.16 0.01 -0.29 0.15 -0.01 -0.31 0.17 -0.02 12 6 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 0.00 0.00 13 1 -0.02 0.32 -0.08 0.02 -0.44 0.11 0.00 -0.02 0.01 14 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.02 -0.01 15 1 -0.01 0.28 0.00 0.01 -0.21 0.01 -0.01 0.35 0.00 16 1 -0.28 -0.16 0.17 0.22 0.13 -0.14 -0.25 -0.15 0.16 37 38 39 AU AG AU Frequencies -- 3140.4155 3142.5000 3198.5003 Red. masses -- 1.0855 1.0795 1.1148 Frc consts -- 6.3073 6.2812 6.7195 IR Inten -- 21.7799 0.0000 11.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.02 0.02 0.00 0.02 -0.04 0.00 2 1 -0.01 -0.24 0.01 -0.02 -0.29 0.01 0.03 0.33 -0.01 3 1 -0.11 0.06 0.00 -0.16 0.09 -0.01 -0.31 0.16 -0.02 4 6 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 5 1 -0.03 0.58 -0.15 -0.03 0.50 -0.13 0.00 -0.01 0.00 6 6 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 -0.01 7 1 0.01 -0.23 0.00 0.01 -0.29 0.00 0.02 -0.36 0.00 8 1 0.08 0.05 -0.05 0.13 0.08 -0.08 -0.28 -0.16 0.18 9 6 0.01 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.04 0.00 10 1 -0.01 -0.24 0.01 0.02 0.29 -0.01 0.03 0.33 -0.01 11 1 -0.11 0.06 0.00 0.16 -0.09 0.01 -0.31 0.16 -0.02 12 6 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 0.00 0.00 13 1 -0.03 0.58 -0.15 0.03 -0.50 0.13 0.00 -0.01 0.00 14 6 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 -0.01 15 1 0.01 -0.23 0.00 -0.01 0.29 0.00 0.02 -0.36 0.00 16 1 0.08 0.05 -0.05 -0.13 -0.08 0.08 -0.28 -0.16 0.18 40 41 42 AG AG AU Frequencies -- 3201.5782 3202.5401 3204.4206 Red. masses -- 1.1144 1.1139 1.1122 Frc consts -- 6.7303 6.7312 6.7288 IR Inten -- 0.0000 0.0000 59.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 -0.05 0.00 -0.02 0.04 0.00 2 1 0.02 0.25 -0.01 0.03 0.42 -0.01 -0.03 -0.36 0.01 3 1 -0.23 0.12 -0.01 -0.37 0.19 -0.02 0.31 -0.16 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.13 -0.03 0.00 0.03 -0.01 0.01 -0.15 0.04 6 6 -0.03 -0.05 0.02 0.02 0.03 -0.01 0.02 0.04 -0.01 7 1 -0.03 0.41 0.00 0.01 -0.27 0.00 0.02 -0.34 0.00 8 1 0.32 0.18 -0.20 -0.20 -0.11 0.13 -0.25 -0.14 0.15 9 6 -0.02 0.03 0.00 -0.03 0.05 0.00 -0.02 0.04 0.00 10 1 -0.02 -0.25 0.01 -0.03 -0.42 0.01 -0.03 -0.36 0.01 11 1 0.23 -0.12 0.01 0.37 -0.19 0.02 0.31 -0.16 0.01 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.01 -0.13 0.03 0.00 -0.03 0.01 0.01 -0.15 0.04 14 6 0.03 0.05 -0.02 -0.02 -0.03 0.01 0.02 0.04 -0.01 15 1 0.03 -0.41 0.00 -0.01 0.27 0.00 0.02 -0.34 0.00 16 1 -0.32 -0.18 0.20 0.20 0.11 -0.13 -0.25 -0.14 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 398.99441 443.46760 733.00931 X 0.25453 0.96615 0.04218 Y -0.11348 -0.01347 0.99345 Z 0.96038 -0.25765 0.10621 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21708 0.19531 0.11816 Rotational constants (GHZ): 4.52322 4.06961 2.46210 1 imaginary frequencies ignored. Zero-point vibrational energy 372824.6 (Joules/Mol) 89.10723 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.60 374.48 534.18 557.03 631.12 (Kelvin) 703.53 742.14 1126.29 1138.98 1188.65 1269.08 1351.72 1421.53 1423.80 1439.51 1491.02 1515.44 1517.61 1620.00 1623.02 1668.06 1809.95 1829.78 1863.65 1872.60 2069.85 2117.82 2228.54 2229.50 2238.14 2313.74 4503.29 4503.46 4507.44 4509.20 4518.35 4521.35 4601.92 4606.35 4607.74 4610.44 Zero-point correction= 0.142001 (Hartree/Particle) Thermal correction to Energy= 0.147939 Thermal correction to Enthalpy= 0.148883 Thermal correction to Gibbs Free Energy= 0.113100 Sum of electronic and zero-point Energies= -234.414907 Sum of electronic and thermal Energies= -234.408970 Sum of electronic and thermal Enthalpies= -234.408026 Sum of electronic and thermal Free Energies= -234.443808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.833 23.316 75.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.364 Vibrational 91.056 17.354 9.817 Vibration 1 0.636 1.847 2.179 Vibration 2 0.668 1.745 1.660 Vibration 3 0.743 1.531 1.075 Vibration 4 0.756 1.498 1.011 Vibration 5 0.799 1.386 0.831 Vibration 6 0.845 1.274 0.686 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.949597D-52 -52.022461 -119.786143 Total V=0 0.196568D+14 13.293513 30.609446 Vib (Bot) 0.252015D-64 -64.598574 -148.743713 Vib (Bot) 1 0.102430D+01 0.010429 0.024013 Vib (Bot) 2 0.746138D+00 -0.127181 -0.292844 Vib (Bot) 3 0.489932D+00 -0.309864 -0.713489 Vib (Bot) 4 0.464663D+00 -0.332861 -0.766442 Vib (Bot) 5 0.394524D+00 -0.403927 -0.930076 Vib (Bot) 6 0.339388D+00 -0.469304 -1.080612 Vib (Bot) 7 0.314132D+00 -0.502889 -1.157944 Vib (V=0) 0.521676D+01 0.717401 1.651876 Vib (V=0) 1 0.163982D+01 0.214797 0.494589 Vib (V=0) 2 0.139818D+01 0.145562 0.335169 Vib (V=0) 3 0.120002D+01 0.079190 0.182341 Vib (V=0) 4 0.118258D+01 0.072830 0.167696 Vib (V=0) 5 0.113691D+01 0.055725 0.128310 Vib (V=0) 6 0.110430D+01 0.043089 0.099216 Vib (V=0) 7 0.109049D+01 0.037622 0.086627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128919D+06 5.110316 11.766936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024356 -0.000094060 -0.000010213 2 1 0.000148990 0.000125837 0.000004660 3 1 0.000133342 -0.000136159 -0.000002626 4 6 0.000001502 0.000052610 0.000004682 5 1 -0.000057728 0.000368469 -0.000168380 6 6 0.000015329 -0.000094747 -0.000019871 7 1 -0.000166031 0.000120495 0.000046290 8 1 -0.000164159 -0.000142458 0.000020776 9 6 0.000024356 0.000094060 0.000010213 10 1 -0.000148990 -0.000125837 -0.000004660 11 1 -0.000133342 0.000136159 0.000002626 12 6 -0.000001502 -0.000052610 -0.000004682 13 1 0.000057728 -0.000368469 0.000168380 14 6 -0.000015329 0.000094747 0.000019871 15 1 0.000166031 -0.000120495 -0.000046290 16 1 0.000164159 0.000142458 -0.000020776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368469 RMS 0.000121738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211144 RMS 0.000058697 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 --- -0.03481 -0.00011 -0.00003 0.00000 0.00000 Eigenvalues --- 0.00000 0.00003 0.00195 0.00502 0.00588 Eigenvalues --- 0.00725 0.01036 0.01059 0.01297 0.01857 Eigenvalues --- 0.01863 0.02030 0.02449 0.02463 0.02777 Eigenvalues --- 0.02846 0.03018 0.03217 0.03521 0.03758 Eigenvalues --- 0.03896 0.04312 0.04326 0.04330 0.04665 Eigenvalues --- 0.06133 0.07120 0.07365 0.08302 0.14988 Eigenvalues --- 0.15626 0.19022 0.19728 0.20396 0.20811 Eigenvalues --- 0.22472 0.24008 0.24065 0.25624 0.26885 Eigenvalues --- 0.32110 0.34348 0.34757 Eigenvalue 1 is -3.48D-02 should be greater than 0.000000 Eigenvector: R4 R9 Z16 Z8 D4 1 -0.49256 0.49256 0.13841 0.13841 -0.13824 D36 D39 D17 Z3 Z11 1 -0.13824 -0.13806 -0.13806 -0.13506 -0.13506 Eigenvalue 2 is -1.11D-04 should be greater than 0.000000 Eigenvector: Z3 Z11 Z16 Z8 X7 1 -0.34959 0.34959 -0.26778 0.26778 0.25887 X15 Z2 Z10 X8 X16 1 -0.25887 -0.24876 0.24876 0.24786 -0.24786 Eigenvalue 3 is -2.87D-05 should be greater than 0.000000 Eigenvector: Y8 Y16 X5 X13 Y7 1 -0.39429 0.39429 0.26498 -0.26498 -0.24639 Y15 Y11 Y3 Z7 Z15 1 0.24639 -0.24288 0.24288 0.16404 -0.16404 Angle between quadratic step and forces= 82.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10043840 RMS(Int)= 0.04435886 Iteration 2 RMS(Cart)= 0.04776343 RMS(Int)= 0.00447683 Iteration 3 RMS(Cart)= 0.00045697 RMS(Int)= 0.00443326 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00443326 ClnCor: largest displacement from symmetrization is 6.19D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X2 2.86549 0.00009 0.00000 -0.08469 -0.08165 2.78385 Y2 2.26788 0.00006 0.00000 0.15949 0.15488 2.42276 Z2 1.14351 0.00001 0.00000 -0.05748 -0.06120 1.08230 X3 4.52974 0.00010 0.00000 -0.08011 -0.08576 4.44397 Y3 -0.71850 -0.00006 0.00000 0.18350 0.18964 -0.52886 Z3 1.29034 0.00000 0.00000 0.36962 0.36513 1.65547 X5 0.76499 -0.00005 0.00000 -0.18173 -0.18682 0.57817 Y5 -2.83556 0.00021 0.00000 0.33758 0.34319 -2.49237 Z5 3.02286 -0.00012 0.00000 0.31476 0.30602 3.32887 X7 -1.85723 -0.00011 0.00000 -0.20275 -0.19659 -2.05381 Y7 2.33416 0.00006 0.00000 0.23912 0.23175 2.56592 Z7 2.40075 0.00003 0.00000 -0.40662 -0.41162 1.98913 X8 -3.30607 -0.00013 0.00000 -0.22986 -0.22891 -3.53498 Y8 -0.60830 -0.00007 0.00000 0.31841 0.31678 -0.29153 Z8 3.37664 0.00000 0.00000 -0.20652 -0.21137 3.16527 X10 -2.86549 -0.00009 0.00000 0.09801 0.08165 -2.78385 Y10 -2.26788 -0.00006 0.00000 -0.14008 -0.15488 -2.42276 Z10 -1.14351 -0.00001 0.00000 0.00021 0.06120 -1.08230 X11 -4.52974 -0.00010 0.00000 0.09343 0.08576 -4.44397 Y11 0.71850 0.00006 0.00000 -0.16409 -0.18964 0.52886 Z11 -1.29034 0.00000 0.00000 -0.42689 -0.36513 -1.65547 X13 -0.76499 0.00005 0.00000 0.19505 0.18682 -0.57817 Y13 2.83556 -0.00021 0.00000 -0.31817 -0.34319 2.49237 Z13 -3.02286 0.00012 0.00000 -0.37203 -0.30602 -3.32887 X15 1.85723 0.00011 0.00000 0.21608 0.19659 2.05381 Y15 -2.33416 -0.00006 0.00000 -0.21972 -0.23175 -2.56592 Z15 -2.40075 -0.00003 0.00000 0.34935 0.41162 -1.98913 X16 3.30607 0.00013 0.00000 0.24319 0.22891 3.53498 Y16 0.60830 0.00007 0.00000 -0.29900 -0.31678 0.29153 Z16 -3.37664 0.00000 0.00000 0.14925 0.21137 -3.16527 R1 2.05670 0.00007 0.00000 0.00062 0.00452 2.06122 R2 2.05911 0.00007 0.00000 0.00060 0.00903 2.06814 R3 2.66017 0.00001 0.00000 0.00032 0.00388 2.66404 R4 3.71465 -0.00002 0.00000 -0.00565 -0.03997 3.67468 R5 2.06179 -0.00016 0.00000 -0.00105 0.00739 2.06918 R6 2.66027 0.00001 0.00000 0.00060 0.01110 2.67137 R7 2.05679 0.00007 0.00000 0.00040 0.00769 2.06447 R8 2.05910 0.00007 0.00000 0.00054 0.00298 2.06209 R9 3.71465 -0.00002 0.00000 -0.00565 -0.03997 3.67468 R10 2.05670 0.00007 0.00000 0.00062 0.00452 2.06122 R11 2.05911 0.00007 0.00000 0.00060 0.00903 2.06814 R12 2.66017 0.00001 0.00000 0.00032 0.00388 2.66404 R13 2.06179 -0.00016 0.00000 -0.00105 0.00739 2.06918 R14 2.66027 0.00001 0.00000 0.00060 0.01110 2.67137 R15 2.05679 0.00007 0.00000 0.00040 0.00769 2.06447 R16 2.05910 0.00007 0.00000 0.00054 0.00298 2.06209 A1 1.96330 0.00000 0.00000 -0.00124 0.00122 1.96452 A2 2.05656 -0.00002 0.00000 0.00225 -0.00123 2.05533 A3 1.70579 0.00001 0.00000 0.00319 0.01321 1.71899 A4 2.06538 0.00003 0.00000 -0.00194 -0.00447 2.06091 A5 1.78772 -0.00001 0.00000 -0.00137 0.00068 1.78840 A6 1.80967 -0.00002 0.00000 -0.00020 -0.00604 1.80363 A7 2.05554 -0.00004 0.00000 -0.00272 -0.00561 2.04993 A8 2.08862 0.00008 0.00000 0.00341 0.00212 2.09074 A9 2.05588 -0.00004 0.00000 -0.00259 0.00212 2.05801 A10 2.05608 -0.00002 0.00000 0.00143 0.00424 2.06032 A11 2.06494 0.00003 0.00000 -0.00181 -0.00392 2.06102 A12 1.80987 -0.00002 0.00000 0.00123 0.00093 1.81080 A13 1.96323 0.00000 0.00000 -0.00036 -0.00359 1.95964 A14 1.70630 0.00001 0.00000 0.00012 0.00916 1.71545 A15 1.78856 -0.00001 0.00000 -0.00019 -0.00478 1.78379 A16 1.70579 0.00001 0.00000 0.00319 0.01321 1.71899 A17 1.78772 -0.00001 0.00000 -0.00137 0.00068 1.78840 A18 1.80967 -0.00002 0.00000 -0.00020 -0.00604 1.80363 A19 1.96330 0.00000 0.00000 -0.00124 0.00122 1.96452 A20 2.05656 -0.00002 0.00000 0.00225 -0.00123 2.05533 A21 2.06538 0.00003 0.00000 -0.00194 -0.00447 2.06091 A22 2.05554 -0.00004 0.00000 -0.00272 -0.00561 2.04993 A23 2.08862 0.00008 0.00000 0.00341 0.00212 2.09074 A24 2.05588 -0.00004 0.00000 -0.00259 0.00212 2.05801 A25 1.80987 -0.00002 0.00000 0.00123 0.00093 1.81080 A26 1.70630 0.00001 0.00000 0.00012 0.00916 1.71545 A27 1.78856 -0.00001 0.00000 -0.00019 -0.00478 1.78379 A28 2.05608 -0.00002 0.00000 0.00143 0.00424 2.06032 A29 2.06494 0.00003 0.00000 -0.00181 -0.00392 2.06102 A30 1.96323 0.00000 0.00000 -0.00036 -0.00359 1.95964 D1 -2.85558 0.00000 0.00000 0.00245 0.00658 -2.84900 D2 0.72181 0.00000 0.00000 0.00786 0.00944 0.73125 D3 -0.39624 0.00001 0.00000 0.00058 0.00037 -0.39587 D4 -3.10204 0.00001 0.00000 0.00599 0.00324 -3.09880 D5 1.56759 0.00000 0.00000 -0.00219 -0.00504 1.56256 D6 -1.13820 0.00001 0.00000 0.00322 -0.00217 -1.14037 D7 -1.16784 -0.00005 0.00000 -0.00788 -0.00162 -1.16946 D8 3.00030 -0.00003 0.00000 -0.00984 -0.00989 2.99041 D9 0.99001 -0.00003 0.00000 -0.00945 -0.00768 0.98233 D10 3.10536 -0.00005 0.00000 -0.00720 -0.00721 3.09815 D11 0.99030 -0.00003 0.00000 -0.00916 -0.01547 0.97483 D12 -1.01998 -0.00003 0.00000 -0.00877 -0.01327 -1.03325 D13 0.94748 -0.00007 0.00000 -0.00435 0.00002 0.94751 D14 -1.16757 -0.00005 0.00000 -0.00631 -0.00824 -1.17581 D15 3.10533 -0.00005 0.00000 -0.00592 -0.00604 3.09929 D16 -0.72225 0.00000 0.00000 -0.00397 -0.00755 -0.72980 D17 3.10312 -0.00001 0.00000 -0.00274 -0.00132 3.10181 D18 1.13831 -0.00001 0.00000 -0.00247 0.00585 1.14416 D19 2.85523 0.00001 0.00000 0.00147 -0.00278 2.85245 D20 0.39741 -0.00001 0.00000 0.00270 0.00346 0.40087 D21 -1.56740 0.00000 0.00000 0.00297 0.01062 -1.55678 D22 1.16784 0.00005 0.00000 0.00788 0.00162 1.16946 D23 -3.10536 0.00005 0.00000 0.00720 0.00721 -3.09815 D24 -0.94748 0.00007 0.00000 0.00435 -0.00002 -0.94751 D25 -3.00030 0.00003 0.00000 0.00984 0.00989 -2.99041 D26 -0.99030 0.00003 0.00000 0.00916 0.01547 -0.97483 D27 1.16757 0.00005 0.00000 0.00631 0.00824 1.17581 D28 -0.99001 0.00003 0.00000 0.00945 0.00768 -0.98233 D29 1.01998 0.00003 0.00000 0.00877 0.01327 1.03325 D30 -3.10533 0.00005 0.00000 0.00592 0.00604 -3.09929 D31 -1.56759 0.00000 0.00000 0.00219 0.00504 -1.56256 D32 1.13820 -0.00001 0.00000 -0.00322 0.00217 1.14037 D33 2.85558 0.00000 0.00000 -0.00245 -0.00658 2.84900 D34 -0.72181 0.00000 0.00000 -0.00786 -0.00944 -0.73125 D35 0.39624 -0.00001 0.00000 -0.00058 -0.00037 0.39587 D36 3.10204 -0.00001 0.00000 -0.00599 -0.00324 3.09880 D37 -1.13831 0.00001 0.00000 0.00247 -0.00585 -1.14416 D38 0.72225 0.00000 0.00000 0.00397 0.00755 0.72980 D39 -3.10312 0.00001 0.00000 0.00274 0.00132 -3.10181 D40 1.56740 0.00000 0.00000 -0.00297 -0.01062 1.55678 D41 -2.85523 -0.00001 0.00000 -0.00147 0.00278 -2.85245 D42 -0.39741 0.00001 0.00000 -0.00270 -0.00346 -0.40087 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.411619 0.001800 NO RMS Displacement 0.143167 0.001200 NO Predicted change in Energy=-4.256752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H10|AWP13|27-Nov -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Chair_Act_Energy_M1||0,1|C,1.4282746438,0.1155611036,0.627919 0043|H,1.5163540766,1.200110915,0.6051175601|H,2.3970329082,-0.3802139 935,0.6828208058|C,0.3511353032,-0.4414686665,1.3428356782|H,0.4048144 413,-1.5005126967,1.5996265547|C,-0.9239041572,0.1485084329,1.25354173 7|H,-0.9828024847,1.2351864789,1.2704223069|H,-1.7494967395,-0.3218998 706,1.7868416209|C,-1.4282746438,-0.1155611036,-0.6279190043|H,-1.5163 540766,-1.200110915,-0.6051175601|H,-2.3970329082,0.3802139935,-0.6828 208058|C,-0.3511353032,0.4414686665,-1.3428356782|H,-0.4048144413,1.50 05126967,-1.5996265547|C,0.9239041572,-0.1485084329,-1.253541737|H,0.9 828024847,-1.2351864789,-1.2704223069|H,1.7494967395,0.3218998706,-1.7 868416209||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569086|RMSD=2. 639e-010|RMSF=1.217e-004|ZeroPoint=0.1420014|Thermal=0.1479389|Dipole= 0.,0.,0.|DipoleDeriv=0.1086709,-0.0932493,0.1577955,0.0866146,0.108648 7,0.0444741,0.084278,-0.0368453,0.1597906,0.0010047,0.0184143,-0.02544 86,-0.0493083,-0.1082982,-0.0217024,-0.0127877,0.0083088,0.0192521,-0. 1146957,0.0432467,-0.0067027,0.0480849,0.0153752,0.0018433,-0.071205,- 0.0038989,0.094558,-0.025774,0.0200032,-0.1882652,-0.0496377,0.1010541 ,-0.190637,-0.1847633,0.0710618,-0.6732535,0.0224401,-0.0000203,0.0353 279,0.0249122,-0.1338626,0.1013299,0.0340203,0.0075501,0.1406043,0.017 1241,0.0645142,-0.0740288,-0.0507799,0.1083891,0.0845424,-0.0042062,-0 .0772522,0.2520911,0.0225303,-0.0151835,0.022763,0.0286644,-0.1090157, -0.0431893,0.011549,0.0167219,-0.0017451,-0.0313003,-0.0377254,0.07855 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246,-0.00002078,-0.00002436,-0.00009406,-0.00001021,0.00014899,0.00012 584,0.00000466,0.00013334,-0.00013616,-0.00000263,0.00000150,0.0000526 1,0.00000468,-0.00005773,0.00036847,-0.00016838,0.00001533,-0.00009475 ,-0.00001987,-0.00016603,0.00012050,0.00004629,-0.00016416,-0.00014246 ,0.00002078|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 19:54:17 2015.