Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3440. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- frozen allyl opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24513 -0.42263 0.6171 C -0.0177 0.21396 0.74451 H -2.17567 0.08907 0.76518 H -1.27411 -1.49425 0.55214 C 1.20945 -0.43292 0.68346 H -0.01746 1.27819 0.90078 H 2.13573 0.07582 0.86474 H 1.23982 -1.5035 0.60359 C -1.18668 0.54835 -1.35617 C 0.06992 -0.03847 -1.42451 H -2.08514 0.01036 -1.5864 H -1.26082 1.61472 -1.25228 C 1.26472 0.6486 -1.25578 H 0.12117 -1.09475 -1.62109 H 2.21972 0.18093 -1.39331 H 1.2488 1.71543 -1.13306 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.20D+00. Add virtual bond connecting atoms H15 and H7 Dist= 4.27D+00. The following ModRedundant input section has been read: B 5 13 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(2,5) 1.3885 estimate D2E/DX2 ! ! R6 R(2,6) 1.0756 estimate D2E/DX2 ! ! R7 R(2,10) 2.1854 estimate D2E/DX2 ! ! R8 R(5,7) 1.0722 estimate D2E/DX2 ! ! R9 R(5,8) 1.074 estimate D2E/DX2 ! ! R10 R(5,13) 2.2211 Frozen ! ! R11 R(7,15) 2.2621 estimate D2E/DX2 ! ! R12 R(9,10) 1.3885 estimate D2E/DX2 ! ! R13 R(9,11) 1.0722 estimate D2E/DX2 ! ! R14 R(9,12) 1.074 estimate D2E/DX2 ! ! R15 R(10,13) 1.3885 estimate D2E/DX2 ! ! R16 R(10,14) 1.0756 estimate D2E/DX2 ! ! R17 R(13,15) 1.0722 estimate D2E/DX2 ! ! R18 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3913 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.134 estimate D2E/DX2 ! ! A3 A(2,1,9) 81.7482 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4591 estimate D2E/DX2 ! ! A5 A(3,1,9) 86.3479 estimate D2E/DX2 ! ! A6 A(4,1,9) 112.7584 estimate D2E/DX2 ! ! A7 A(1,2,5) 124.3054 estimate D2E/DX2 ! ! A8 A(1,2,6) 117.8473 estimate D2E/DX2 ! ! A9 A(1,2,10) 83.7662 estimate D2E/DX2 ! ! A10 A(5,2,6) 117.8473 estimate D2E/DX2 ! ! A11 A(5,2,10) 82.364 estimate D2E/DX2 ! ! A12 A(6,2,10) 104.9789 estimate D2E/DX2 ! ! A13 A(2,5,7) 122.3433 estimate D2E/DX2 ! ! A14 A(2,5,8) 119.5148 estimate D2E/DX2 ! ! A15 A(2,5,13) 80.4177 estimate D2E/DX2 ! ! A16 A(7,5,8) 117.4591 estimate D2E/DX2 ! ! A17 A(7,5,13) 83.9778 estimate D2E/DX2 ! ! A18 A(8,5,13) 114.8187 estimate D2E/DX2 ! ! A19 A(5,7,15) 83.4169 estimate D2E/DX2 ! ! A20 A(1,9,10) 83.2041 estimate D2E/DX2 ! ! A21 A(1,9,11) 87.0701 estimate D2E/DX2 ! ! A22 A(1,9,12) 110.4649 estimate D2E/DX2 ! ! A23 A(10,9,11) 122.3913 estimate D2E/DX2 ! ! A24 A(10,9,12) 119.134 estimate D2E/DX2 ! ! A25 A(11,9,12) 117.4591 estimate D2E/DX2 ! ! A26 A(2,10,9) 82.3024 estimate D2E/DX2 ! ! A27 A(2,10,13) 81.7635 estimate D2E/DX2 ! ! A28 A(2,10,14) 107.2606 estimate D2E/DX2 ! ! A29 A(9,10,13) 124.3054 estimate D2E/DX2 ! ! A30 A(9,10,14) 117.8473 estimate D2E/DX2 ! ! A31 A(13,10,14) 117.8473 estimate D2E/DX2 ! ! A32 A(5,13,10) 81.0106 estimate D2E/DX2 ! ! A33 A(5,13,15) 85.5133 estimate D2E/DX2 ! ! A34 A(5,13,16) 112.5536 estimate D2E/DX2 ! ! A35 A(10,13,15) 122.3433 estimate D2E/DX2 ! ! A36 A(10,13,16) 119.5148 estimate D2E/DX2 ! ! A37 A(15,13,16) 117.4591 estimate D2E/DX2 ! ! A38 A(7,15,13) 81.9031 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 173.8121 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -6.1879 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -109.8589 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 5.6381 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -174.3619 estimate D2E/DX2 ! ! D6 D(4,1,2,10) 81.9671 estimate D2E/DX2 ! ! D7 D(9,1,2,5) -105.8727 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 74.1273 estimate D2E/DX2 ! ! D9 D(9,1,2,10) -29.5437 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 50.9807 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 174.0939 estimate D2E/DX2 ! ! D12 D(2,1,9,12) -67.6299 estimate D2E/DX2 ! ! D13 D(3,1,9,10) 174.4617 estimate D2E/DX2 ! ! D14 D(3,1,9,11) -62.4251 estimate D2E/DX2 ! ! D15 D(3,1,9,12) 55.8511 estimate D2E/DX2 ! ! D16 D(4,1,9,10) -67.2252 estimate D2E/DX2 ! ! D17 D(4,1,9,11) 55.8879 estimate D2E/DX2 ! ! D18 D(4,1,9,12) 174.1641 estimate D2E/DX2 ! ! D19 D(1,2,5,7) -174.9284 estimate D2E/DX2 ! ! D20 D(1,2,5,8) -4.6427 estimate D2E/DX2 ! ! D21 D(1,2,5,13) 108.5358 estimate D2E/DX2 ! ! D22 D(6,2,5,7) 5.0716 estimate D2E/DX2 ! ! D23 D(6,2,5,8) 175.3573 estimate D2E/DX2 ! ! D24 D(6,2,5,13) -71.4642 estimate D2E/DX2 ! ! D25 D(10,2,5,7) 108.0216 estimate D2E/DX2 ! ! D26 D(10,2,5,8) -81.6926 estimate D2E/DX2 ! ! D27 D(10,2,5,13) 31.4859 estimate D2E/DX2 ! ! D28 D(1,2,10,9) 51.2775 estimate D2E/DX2 ! ! D29 D(1,2,10,13) 177.7346 estimate D2E/DX2 ! ! D30 D(1,2,10,14) -65.5687 estimate D2E/DX2 ! ! D31 D(5,2,10,9) 177.1987 estimate D2E/DX2 ! ! D32 D(5,2,10,13) -56.3442 estimate D2E/DX2 ! ! D33 D(5,2,10,14) 60.3525 estimate D2E/DX2 ! ! D34 D(6,2,10,9) -65.929 estimate D2E/DX2 ! ! D35 D(6,2,10,13) 60.5281 estimate D2E/DX2 ! ! D36 D(6,2,10,14) 177.2248 estimate D2E/DX2 ! ! D37 D(2,5,7,15) -97.9715 estimate D2E/DX2 ! ! D38 D(8,5,7,15) 91.5536 estimate D2E/DX2 ! ! D39 D(13,5,7,15) -23.3343 estimate D2E/DX2 ! ! D40 D(2,5,13,10) -55.5747 estimate D2E/DX2 ! ! D41 D(2,5,13,15) -179.3352 estimate D2E/DX2 ! ! D42 D(2,5,13,16) 62.7442 estimate D2E/DX2 ! ! D43 D(7,5,13,10) -179.8647 estimate D2E/DX2 ! ! D44 D(7,5,13,15) 56.3749 estimate D2E/DX2 ! ! D45 D(7,5,13,16) -61.5458 estimate D2E/DX2 ! ! D46 D(8,5,13,10) 62.6146 estimate D2E/DX2 ! ! D47 D(8,5,13,15) -61.1459 estimate D2E/DX2 ! ! D48 D(8,5,13,16) -179.0665 estimate D2E/DX2 ! ! D49 D(5,7,15,13) 55.5077 estimate D2E/DX2 ! ! D50 D(1,9,10,2) -29.5361 estimate D2E/DX2 ! ! D51 D(1,9,10,13) -104.0369 estimate D2E/DX2 ! ! D52 D(1,9,10,14) 75.9631 estimate D2E/DX2 ! ! D53 D(11,9,10,2) -111.6871 estimate D2E/DX2 ! ! D54 D(11,9,10,13) 173.8121 estimate D2E/DX2 ! ! D55 D(11,9,10,14) -6.1879 estimate D2E/DX2 ! ! D56 D(12,9,10,2) 80.1389 estimate D2E/DX2 ! ! D57 D(12,9,10,13) 5.6381 estimate D2E/DX2 ! ! D58 D(12,9,10,14) -174.3619 estimate D2E/DX2 ! ! D59 D(2,10,13,5) 31.4777 estimate D2E/DX2 ! ! D60 D(2,10,13,15) 110.2962 estimate D2E/DX2 ! ! D61 D(2,10,13,16) -79.418 estimate D2E/DX2 ! ! D62 D(9,10,13,5) 106.2531 estimate D2E/DX2 ! ! D63 D(9,10,13,15) -174.9284 estimate D2E/DX2 ! ! D64 D(9,10,13,16) -4.6427 estimate D2E/DX2 ! ! D65 D(14,10,13,5) -73.7469 estimate D2E/DX2 ! ! D66 D(14,10,13,15) 5.0716 estimate D2E/DX2 ! ! D67 D(14,10,13,16) 175.3573 estimate D2E/DX2 ! ! D68 D(5,13,15,7) -23.3575 estimate D2E/DX2 ! ! D69 D(10,13,15,7) -99.754 estimate D2E/DX2 ! ! D70 D(16,13,15,7) 89.7711 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.245128 -0.422629 0.617101 2 6 0 -0.017695 0.213958 0.744513 3 1 0 -2.175669 0.089069 0.765180 4 1 0 -1.274111 -1.494253 0.552136 5 6 0 1.209451 -0.432921 0.683461 6 1 0 -0.017458 1.278189 0.900785 7 1 0 2.135727 0.075819 0.864742 8 1 0 1.239817 -1.503500 0.603591 9 6 0 -1.186680 0.548349 -1.356167 10 6 0 0.069920 -0.038469 -1.424510 11 1 0 -2.085139 0.010360 -1.586401 12 1 0 -1.260824 1.614721 -1.252283 13 6 0 1.264716 0.648599 -1.255781 14 1 0 0.121167 -1.094754 -1.621086 15 1 0 2.219724 0.180932 -1.393314 16 1 0 1.248800 1.715428 -1.133060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072225 2.161683 0.000000 4 H 1.073983 2.129220 1.834422 0.000000 5 C 2.455498 1.388549 3.426104 2.704025 0.000000 6 H 2.116703 1.075643 2.467847 3.063849 2.116703 7 H 3.426363 2.161195 4.312565 3.766942 1.072225 8 H 2.709874 2.133274 3.771992 2.514472 1.073983 9 C 2.200000 2.427179 2.385194 2.796692 3.296122 10 C 2.458679 2.185419 3.139057 2.798724 2.428511 11 H 2.397607 3.122329 2.354639 2.737694 4.025307 12 H 2.765075 2.737645 2.689743 3.594694 3.747292 13 C 3.309763 2.415505 4.029094 3.782330 2.221125 14 H 2.707027 2.707041 3.517266 2.613292 2.633120 15 H 4.051080 3.094744 4.897653 4.335655 2.389657 16 H 3.722101 2.717297 4.239735 4.416676 2.813664 6 7 8 9 10 6 H 0.000000 7 H 2.466414 0.000000 8 H 3.067060 1.834422 0.000000 9 C 2.644538 4.024191 3.733446 0.000000 10 C 2.673615 3.085660 2.761914 1.388549 0.000000 11 H 3.474016 4.881403 4.259480 1.072225 2.161683 12 H 2.508967 4.287956 4.406901 1.073983 2.129220 13 C 2.586721 2.362912 2.844189 2.455498 1.388549 14 H 3.465531 3.407057 2.523418 2.116703 1.075643 15 H 3.387011 2.262061 2.790189 3.426363 2.161195 16 H 2.435388 2.732429 3.657532 2.709874 2.133274 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.426104 2.704025 0.000000 14 H 2.467847 3.063849 2.116703 0.000000 15 H 4.312565 3.766942 1.072225 2.466414 0.000000 16 H 3.771992 2.514472 1.073983 3.067060 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270963 1.059391 0.103799 2 6 0 -0.024962 0.960965 -0.501067 3 1 0 -2.185549 1.010941 -0.453744 4 1 0 -1.331443 1.377714 1.127738 5 6 0 1.182537 1.140514 0.160580 6 1 0 0.006963 0.730474 -1.551239 7 1 0 2.124019 1.135825 -0.352506 8 1 0 1.181347 1.444900 1.190525 9 6 0 -1.192759 -1.129397 -0.103784 10 6 0 0.045900 -0.977739 0.505143 11 1 0 -2.107499 -1.159966 0.454770 12 1 0 -1.235346 -1.410110 -1.139557 13 6 0 1.260928 -1.055593 -0.162476 14 1 0 0.065494 -0.787431 1.563636 15 1 0 2.201299 -1.012709 0.350876 16 1 0 1.276637 -1.318486 -1.203667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151408 4.3795383 2.6392832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2900992308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724644. 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(RHF) = -231.491712253 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16846 -11.16729 -11.16660 -11.16586 -11.15733 Alpha occ. eigenvalues -- -11.15530 -1.11930 -1.01948 -0.95408 -0.87102 Alpha occ. eigenvalues -- -0.76739 -0.76046 -0.64773 -0.63813 -0.60396 Alpha occ. eigenvalues -- -0.59024 -0.55086 -0.52351 -0.51322 -0.49739 Alpha occ. eigenvalues -- -0.48902 -0.27677 -0.24502 Alpha virt. eigenvalues -- 0.12397 0.19105 0.25551 0.26821 0.27996 Alpha virt. eigenvalues -- 0.31414 0.31832 0.33395 0.35952 0.37714 Alpha virt. eigenvalues -- 0.38326 0.38471 0.43625 0.52933 0.54791 Alpha virt. eigenvalues -- 0.57235 0.61851 0.86120 0.89509 0.93055 Alpha virt. eigenvalues -- 0.93219 0.98331 1.02338 1.03197 1.07255 Alpha virt. eigenvalues -- 1.07359 1.07910 1.09803 1.15563 1.17885 Alpha virt. eigenvalues -- 1.26591 1.28988 1.30000 1.32756 1.35175 Alpha virt. eigenvalues -- 1.35522 1.38681 1.41334 1.41757 1.43348 Alpha virt. eigenvalues -- 1.45595 1.51990 1.58390 1.72478 1.76723 Alpha virt. eigenvalues -- 1.86678 1.88709 2.13249 2.18806 2.41135 Alpha virt. eigenvalues -- 2.45149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387934 0.481715 0.396245 0.398958 -0.090133 -0.037666 2 C 0.481715 5.581306 -0.044445 -0.057141 0.503461 0.407793 3 H 0.396245 -0.044445 0.443561 -0.019418 0.002321 -0.001183 4 H 0.398958 -0.057141 -0.019418 0.463439 0.001627 0.001951 5 C -0.090133 0.503461 0.002321 0.001627 5.399364 -0.037862 6 H -0.037666 0.407793 -0.001183 0.001951 -0.037862 0.442519 7 H 0.002315 -0.044882 -0.000040 0.000016 0.396759 -0.001121 8 H 0.001581 -0.056333 0.000014 0.001731 0.398261 0.001921 9 C 0.018195 -0.105769 -0.010480 -0.003173 -0.017966 0.000178 10 C -0.102296 -0.288186 0.000165 0.000456 -0.112344 -0.004221 11 H -0.009709 0.000114 -0.001808 0.000012 0.000045 0.000111 12 H -0.004033 -0.000123 -0.000021 0.000115 0.000399 0.000433 13 C -0.016761 -0.111419 0.000051 0.000338 -0.005953 -0.000578 14 H 0.000780 -0.003080 0.000081 0.000392 0.000094 0.000202 15 H 0.000034 0.000127 0.000000 0.000002 -0.009179 0.000160 16 H 0.000396 0.000027 0.000002 -0.000003 -0.002682 0.000481 7 8 9 10 11 12 1 C 0.002315 0.001581 0.018195 -0.102296 -0.009709 -0.004033 2 C -0.044882 -0.056333 -0.105769 -0.288186 0.000114 -0.000123 3 H -0.000040 0.000014 -0.010480 0.000165 -0.001808 -0.000021 4 H 0.000016 0.001731 -0.003173 0.000456 0.000012 0.000115 5 C 0.396759 0.398261 -0.017966 -0.112344 0.000045 0.000399 6 H -0.001121 0.001921 0.000178 -0.004221 0.000111 0.000433 7 H 0.445333 -0.019564 0.000057 -0.000117 0.000000 0.000001 8 H -0.019564 0.462198 0.000379 0.000571 0.000003 -0.000003 9 C 0.000057 0.000379 5.399135 0.482699 0.395987 0.398800 10 C -0.000117 0.000571 0.482699 5.574678 -0.043754 -0.057486 11 H 0.000000 0.000003 0.395987 -0.043754 0.441635 -0.019379 12 H 0.000001 -0.000003 0.398800 -0.057486 -0.019379 0.464777 13 C -0.010115 -0.002040 -0.092063 0.503469 0.002326 0.001738 14 H 0.000134 0.000414 -0.037421 0.407200 -0.001246 0.001953 15 H -0.002243 0.000106 0.002320 -0.044211 -0.000039 0.000016 16 H 0.000071 0.000083 0.001728 -0.056536 0.000013 0.001705 13 14 15 16 1 C -0.016761 0.000780 0.000034 0.000396 2 C -0.111419 -0.003080 0.000127 0.000027 3 H 0.000051 0.000081 0.000000 0.000002 4 H 0.000338 0.000392 0.000002 -0.000003 5 C -0.005953 0.000094 -0.009179 -0.002682 6 H -0.000578 0.000202 0.000160 0.000481 7 H -0.010115 0.000134 -0.002243 0.000071 8 H -0.002040 0.000414 0.000106 0.000083 9 C -0.092063 -0.037421 0.002320 0.001728 10 C 0.503469 0.407200 -0.044211 -0.056536 11 H 0.002326 -0.001246 -0.000039 0.000013 12 H 0.001738 0.001953 0.000016 0.001705 13 C 5.401047 -0.037750 0.396056 0.397758 14 H -0.037750 0.441813 -0.001187 0.001923 15 H 0.396056 -0.001187 0.442993 -0.019591 16 H 0.397758 0.001923 -0.019591 0.462637 Mulliken charges: 1 1 C -0.427554 2 C -0.263164 3 H 0.234954 4 H 0.210699 5 C -0.426211 6 H 0.226880 7 H 0.233396 8 H 0.210675 9 C -0.432607 10 C -0.260085 11 H 0.235690 12 H 0.211110 13 C -0.426104 14 H 0.225698 15 H 0.234636 16 H 0.211986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018099 2 C -0.036284 5 C 0.017860 9 C 0.014193 10 C -0.034387 13 C 0.020519 Electronic spatial extent (au): = 549.3164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0340 Y= -0.0150 Z= -0.0095 Tot= 0.0384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1585 YY= -46.7566 ZZ= -36.3142 XY= 0.3079 XZ= -0.1006 YZ= 2.9282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2513 YY= -7.3468 ZZ= 3.0956 XY= 0.3079 XZ= -0.1006 YZ= 2.9282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3826 YYY= 0.2317 ZZZ= -0.0244 XYY= -0.4231 XXY= -0.1233 XXZ= -0.0033 XZZ= -0.0585 YZZ= -0.1078 YYZ= 0.3869 XYZ= 0.0931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3248 YYYY= -366.9752 ZZZZ= -92.2928 XXXY= 1.2393 XXXZ= -0.0332 YYYX= 1.4548 YYYZ= 13.8834 ZZZX= -0.2199 ZZZY= 6.5257 XXYY= -111.5094 XXZZ= -70.1333 YYZZ= -67.9750 XXYZ= 0.6402 YYXZ= -0.4412 ZZXY= 0.0956 N-N= 2.352900992308D+02 E-N=-1.008881477815D+03 KE= 2.314146432604D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022315379 0.028240999 0.011184915 2 6 0.002377791 -0.035408927 0.143340890 3 1 0.003227098 -0.000146772 0.009417716 4 1 -0.002677201 0.000522730 -0.007075174 5 6 -0.030095485 0.029326449 0.023225694 6 1 -0.000073815 -0.001878468 -0.002609225 7 1 -0.003864550 -0.000403361 0.009202616 8 1 0.002683153 0.000621295 -0.006639687 9 6 0.023449389 -0.027442719 -0.011267915 10 6 0.010809544 0.036917332 -0.140399126 11 1 0.003890576 0.000425515 -0.008861835 12 1 -0.003331877 -0.000923825 0.005913742 13 6 -0.027661227 -0.030692185 -0.026057826 14 1 -0.000241881 0.001297839 0.003288049 15 1 -0.003289698 0.000351405 -0.008692317 16 1 0.002482803 -0.000807308 0.006029483 ------------------------------------------------------------------- Cartesian Forces: Max 0.143340890 RMS 0.032641068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071410940 RMS 0.011526801 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 --- 0.01013 0.01880 0.03434 0.03499 0.03563 Eigenvalues --- 0.03632 0.03697 0.04191 0.04306 0.04474 Eigenvalues --- 0.04760 0.04820 0.04981 0.06710 0.06779 Eigenvalues --- 0.07252 0.07336 0.07527 0.07758 0.07961 Eigenvalues --- 0.08640 0.08813 0.09391 0.10315 0.12329 Eigenvalues --- 0.16498 0.32056 0.33454 0.36526 0.36526 Eigenvalues --- 0.36731 0.36731 0.36731 0.36731 0.36950 Eigenvalues --- 0.36950 0.38642 0.40391 0.42517 0.43704 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.54774811D-02 EMin= 1.01259362D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.02910443 RMS(Int)= 0.00225411 Iteration 2 RMS(Cart)= 0.00200314 RMS(Int)= 0.00068550 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00068550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068550 Iteration 1 RMS(Cart)= 0.00015788 RMS(Int)= 0.00009961 Iteration 2 RMS(Cart)= 0.00004536 RMS(Int)= 0.00010988 Iteration 3 RMS(Cart)= 0.00001704 RMS(Int)= 0.00011922 Iteration 4 RMS(Cart)= 0.00000815 RMS(Int)= 0.00012447 Iteration 5 RMS(Cart)= 0.00000425 RMS(Int)= 0.00012731 Iteration 6 RMS(Cart)= 0.00000226 RMS(Int)= 0.00012884 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00012965 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00013009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.02687 0.00000 -0.03190 -0.03190 2.59208 R2 2.02621 -0.00157 0.00000 -0.00211 -0.00211 2.02410 R3 2.02953 -0.00002 0.00000 -0.00003 -0.00003 2.02950 R4 4.15740 0.03816 0.00000 0.00000 0.00000 4.15740 R5 2.62398 -0.03039 0.00000 -0.03999 -0.04026 2.58372 R6 2.03267 -0.00224 0.00000 -0.00303 -0.00303 2.02964 R7 4.12984 0.07141 0.00000 0.23613 0.23250 4.36235 R8 2.02621 -0.00722 0.00000 -0.00772 -0.00777 2.01845 R9 2.02953 -0.00005 0.00000 -0.00007 -0.00007 2.02947 R10 4.19732 0.02743 0.00000 0.00000 0.00001 4.19732 R11 4.27468 0.02186 0.00000 0.03876 0.03858 4.31326 R12 2.62398 -0.02603 0.00000 -0.03063 -0.03065 2.59333 R13 2.02621 -0.00157 0.00000 -0.00211 -0.00211 2.02410 R14 2.02953 -0.00012 0.00000 -0.00016 -0.00016 2.02938 R15 2.62398 -0.02992 0.00000 -0.03942 -0.03965 2.58433 R16 2.03267 -0.00189 0.00000 -0.00256 -0.00256 2.03011 R17 2.02621 -0.00763 0.00000 -0.00765 -0.00769 2.01853 R18 2.02953 -0.00015 0.00000 -0.00020 -0.00020 2.02933 A1 2.13613 -0.00022 0.00000 -0.00493 -0.00582 2.13031 A2 2.07928 -0.00025 0.00000 -0.00082 -0.00038 2.07890 A3 1.42678 0.00983 0.00000 0.05139 0.05160 1.47837 A4 2.05005 -0.00006 0.00000 0.00087 0.00096 2.05101 A5 1.50705 0.00821 0.00000 0.02269 0.02337 1.53042 A6 1.96800 -0.01638 0.00000 -0.05483 -0.05518 1.91283 A7 2.16954 0.00123 0.00000 0.01326 0.01062 2.18016 A8 2.05682 -0.00114 0.00000 -0.00732 -0.00722 2.04960 A9 1.46200 -0.00276 0.00000 -0.03460 -0.03475 1.42724 A10 2.05682 -0.00009 0.00000 -0.00594 -0.00583 2.05099 A11 1.43752 -0.00400 0.00000 -0.03197 -0.03229 1.40523 A12 1.83223 -0.00333 0.00000 0.00933 0.00966 1.84189 A13 2.13529 0.00007 0.00000 0.00371 0.00347 2.13876 A14 2.08593 0.00096 0.00000 -0.00175 -0.00158 2.08435 A15 1.40355 0.01077 0.00000 0.04954 0.04992 1.45347 A16 2.05005 -0.00075 0.00000 -0.00449 -0.00457 2.04547 A17 1.46569 0.00045 0.00000 0.01155 0.01163 1.47732 A18 2.00396 -0.01381 0.00000 -0.04846 -0.04877 1.95519 A19 1.45590 0.00239 0.00000 -0.00842 -0.00837 1.44753 A20 1.45219 0.00878 0.00000 0.04903 0.04919 1.50138 A21 1.51966 0.00856 0.00000 0.02277 0.02346 1.54312 A22 1.92798 -0.01555 0.00000 -0.05185 -0.05220 1.87577 A23 2.13613 -0.00067 0.00000 -0.00587 -0.00666 2.12947 A24 2.07928 0.00028 0.00000 0.00041 0.00074 2.08002 A25 2.05005 -0.00016 0.00000 0.00053 0.00063 2.05068 A26 1.43645 -0.00187 0.00000 -0.03153 -0.03179 1.40466 A27 1.42704 -0.00425 0.00000 -0.03220 -0.03254 1.39450 A28 1.87205 -0.00392 0.00000 0.00722 0.00755 1.87960 A29 2.16954 0.00081 0.00000 0.01171 0.00906 2.17860 A30 2.05682 -0.00099 0.00000 -0.00654 -0.00642 2.05041 A31 2.05682 0.00018 0.00000 -0.00517 -0.00506 2.05176 A32 1.41390 0.01094 0.00000 0.05002 0.05041 1.46431 A33 1.49249 0.00000 0.00000 0.01006 0.01011 1.50260 A34 1.96443 -0.01326 0.00000 -0.04628 -0.04659 1.91784 A35 2.13529 -0.00006 0.00000 0.00290 0.00270 2.13800 A36 2.08593 0.00116 0.00000 -0.00078 -0.00066 2.08526 A37 2.05005 -0.00083 0.00000 -0.00479 -0.00489 2.04516 A38 1.42948 0.00296 0.00000 -0.00680 -0.00673 1.42275 D1 3.03359 0.00410 0.00000 0.03326 0.03426 3.06785 D2 -0.10800 -0.00842 0.00000 -0.04280 -0.04271 -0.15071 D3 -1.91740 -0.00321 0.00000 -0.03535 -0.03599 -1.95339 D4 0.09840 0.00721 0.00000 0.06129 0.06225 0.16065 D5 -3.04319 -0.00531 0.00000 -0.01478 -0.01472 -3.05791 D6 1.43060 -0.00010 0.00000 -0.00732 -0.00800 1.42260 D7 -1.84783 0.02068 0.00000 0.09636 0.09722 -1.75061 D8 1.29376 0.00816 0.00000 0.02029 0.02025 1.31401 D9 -0.51564 0.01337 0.00000 0.02775 0.02697 -0.48867 D10 0.88978 0.00281 0.00000 0.01268 0.01041 0.90019 D11 3.03851 -0.00059 0.00000 -0.00409 -0.00483 3.03368 D12 -1.18036 0.00040 0.00000 -0.00190 -0.00283 -1.18319 D13 3.04493 -0.00089 0.00000 -0.00614 -0.00680 3.03813 D14 -1.08952 -0.00429 0.00000 -0.02291 -0.02204 -1.11156 D15 0.97479 -0.00330 0.00000 -0.02072 -0.02004 0.95475 D16 -1.17330 0.00017 0.00000 -0.00358 -0.00441 -1.17772 D17 0.97543 -0.00324 0.00000 -0.02035 -0.01965 0.95577 D18 3.03974 -0.00225 0.00000 -0.01816 -0.01765 3.02209 D19 -3.05308 -0.01198 0.00000 -0.05160 -0.05237 -3.10544 D20 -0.08103 -0.00999 0.00000 -0.06989 -0.07085 -0.15188 D21 1.89431 -0.01997 0.00000 -0.09883 -0.09956 1.79474 D22 0.08852 0.00054 0.00000 0.02447 0.02466 0.11317 D23 3.06056 0.00253 0.00000 0.00618 0.00617 3.06674 D24 -1.24729 -0.00744 0.00000 -0.02276 -0.02254 -1.26983 D25 1.88533 -0.00527 0.00000 0.01877 0.01951 1.90484 D26 -1.42580 -0.00328 0.00000 0.00048 0.00103 -1.42478 D27 0.54953 -0.01325 0.00000 -0.02846 -0.02769 0.52184 D28 0.89496 -0.00350 0.00000 -0.03188 -0.03191 0.86305 D29 3.10205 -0.00096 0.00000 -0.00194 -0.00197 3.10008 D30 -1.14439 -0.00192 0.00000 -0.01626 -0.01630 -1.16069 D31 3.09270 -0.00063 0.00000 -0.00228 -0.00220 3.09050 D32 -0.98339 0.00191 0.00000 0.02767 0.02773 -0.95566 D33 1.05335 0.00095 0.00000 0.01335 0.01340 1.06675 D34 -1.15068 -0.00161 0.00000 -0.01598 -0.01598 -1.16666 D35 1.05641 0.00093 0.00000 0.01396 0.01395 1.07037 D36 3.09316 -0.00002 0.00000 -0.00035 -0.00037 3.09278 D37 -1.70993 -0.00886 0.00000 -0.06269 -0.06297 -1.77289 D38 1.59791 -0.01097 0.00000 -0.04498 -0.04513 1.55279 D39 -0.40726 0.00454 0.00000 0.00448 0.00454 -0.40272 D40 -0.96996 -0.00698 0.00000 -0.01975 -0.01754 -0.98750 D41 -3.12999 -0.00473 0.00000 -0.01029 -0.00935 -3.13934 D42 1.09509 -0.00208 0.00000 -0.00330 -0.00247 1.09262 D43 -3.13923 -0.00432 0.00000 -0.00840 -0.00751 3.13645 D44 0.98393 -0.00206 0.00000 0.00106 0.00068 0.98461 D45 -1.07418 0.00058 0.00000 0.00805 0.00756 -1.06662 D46 1.09283 -0.00202 0.00000 -0.00289 -0.00211 1.09073 D47 -1.06720 0.00023 0.00000 0.00656 0.00609 -1.06111 D48 -3.12530 0.00288 0.00000 0.01355 0.01296 -3.11234 D49 0.96879 -0.00087 0.00000 -0.00643 -0.00671 0.96208 D50 -0.51550 0.01336 0.00000 0.02683 0.02621 -0.48929 D51 -1.81579 0.02035 0.00000 0.09459 0.09548 -1.72031 D52 1.32581 0.00797 0.00000 0.01885 0.01886 1.34466 D53 -1.94931 -0.00284 0.00000 -0.03398 -0.03453 -1.98384 D54 3.03359 0.00416 0.00000 0.03378 0.03474 3.06833 D55 -0.10800 -0.00822 0.00000 -0.04196 -0.04188 -0.14988 D56 1.39869 0.00036 0.00000 -0.00569 -0.00629 1.39240 D57 0.09840 0.00736 0.00000 0.06207 0.06298 0.16138 D58 -3.04319 -0.00503 0.00000 -0.01367 -0.01364 -3.05683 D59 0.54939 -0.01326 0.00000 -0.02808 -0.02732 0.52207 D60 1.92503 -0.00583 0.00000 0.01720 0.01793 1.94296 D61 -1.38611 -0.00403 0.00000 -0.00210 -0.00157 -1.38768 D62 1.85447 -0.01905 0.00000 -0.09566 -0.09637 1.75810 D63 -3.05308 -0.01162 0.00000 -0.05038 -0.05112 -3.10420 D64 -0.08103 -0.00982 0.00000 -0.06968 -0.07062 -0.15165 D65 -1.28713 -0.00667 0.00000 -0.01992 -0.01969 -1.30682 D66 0.08852 0.00076 0.00000 0.02536 0.02555 0.11407 D67 3.06056 0.00256 0.00000 0.00606 0.00605 3.06662 D68 -0.40766 0.00450 0.00000 0.00431 0.00439 -0.40327 D69 -1.74104 -0.00872 0.00000 -0.06211 -0.06238 -1.80342 D70 1.56680 -0.01066 0.00000 -0.04353 -0.04367 1.52313 Item Value Threshold Converged? Maximum Force 0.052136 0.000450 NO RMS Force 0.010421 0.000300 NO Maximum Displacement 0.153635 0.001800 NO RMS Displacement 0.030736 0.001200 NO Predicted change in Energy=-3.830626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232521 -0.398674 0.628208 2 6 0 -0.017719 0.212519 0.807592 3 1 0 -2.157537 0.116090 0.791424 4 1 0 -1.270207 -1.467424 0.529428 5 6 0 1.194999 -0.409002 0.696306 6 1 0 -0.017950 1.272287 0.982085 7 1 0 2.118470 0.096809 0.875828 8 1 0 1.232760 -1.477113 0.591062 9 6 0 -1.173373 0.525180 -1.367536 10 6 0 0.073228 -0.036370 -1.485604 11 1 0 -2.065121 -0.015629 -1.611637 12 1 0 -1.258590 1.587314 -1.233851 13 6 0 1.250998 0.624117 -1.269130 14 1 0 0.125020 -1.088167 -1.698061 15 1 0 2.203038 0.159006 -1.404234 16 1 0 1.241121 1.687954 -1.122975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371670 0.000000 3 H 1.071110 2.142051 0.000000 4 H 1.073968 2.113838 1.833988 0.000000 5 C 2.428497 1.367245 3.394742 2.688001 0.000000 6 H 2.095834 1.074038 2.439463 3.046156 2.092761 7 H 3.396463 2.140409 4.276884 3.748327 1.068116 8 H 2.691100 2.113158 3.751340 2.503744 1.073947 9 C 2.199999 2.482836 2.407704 2.752875 3.277396 10 C 2.510865 2.308455 3.191303 2.813021 2.481523 11 H 2.420093 3.177511 2.408442 2.706244 4.013693 12 H 2.722516 2.756322 2.659765 3.527140 3.705521 13 C 3.288443 2.468163 4.015232 3.737089 2.221129 14 H 2.780260 2.826739 3.585782 2.655598 2.709080 15 H 4.030496 3.134773 4.882354 4.295086 2.398134 16 H 3.679615 2.736545 4.205539 4.358167 2.776534 6 7 8 9 10 6 H 0.000000 7 H 2.440764 0.000000 8 H 3.045714 1.828334 0.000000 9 C 2.722845 4.006547 3.692527 0.000000 10 C 2.794706 3.126838 2.780790 1.372331 0.000000 11 H 3.546411 4.868528 4.226563 1.071109 2.142161 12 H 2.559063 4.251693 4.350614 1.073900 2.115058 13 C 2.664268 2.373059 2.806388 2.428383 1.367569 14 H 3.574264 3.464523 2.572634 2.097132 1.074289 15 H 3.444808 2.282478 2.756725 3.396407 2.140300 16 H 2.487833 2.701241 3.599395 2.691029 2.113946 11 12 13 14 15 11 H 0.000000 12 H 1.833751 0.000000 13 C 3.394588 2.688313 0.000000 14 H 2.440190 3.047633 2.093734 0.000000 15 H 4.276763 3.748595 1.068158 2.441298 0.000000 16 H 3.751296 2.504192 1.073876 3.046843 1.828134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269838 1.041616 0.129800 2 6 0 -0.037720 1.043572 -0.472992 3 1 0 -2.179341 1.022440 -0.435631 4 1 0 -1.340447 1.277211 1.175227 5 6 0 1.155597 1.149890 0.185832 6 1 0 -0.005838 0.882120 -1.534347 7 1 0 2.093217 1.179692 -0.324905 8 1 0 1.160462 1.380393 1.234740 9 6 0 -1.167199 -1.140636 -0.129504 10 6 0 0.061920 -1.058731 0.475351 11 1 0 -2.073748 -1.220511 0.435353 12 1 0 -1.219890 -1.343037 -1.182842 13 6 0 1.258310 -1.037348 -0.186797 14 1 0 0.082098 -0.934988 1.542299 15 1 0 2.196183 -1.006329 0.323491 16 1 0 1.280883 -1.227165 -1.243523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4615757 4.3771315 2.6181533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1807113753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.020086 -0.000665 -0.005803 Ang= -2.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724602. 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(RHF) = -231.530833510 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007458217 0.020745354 -0.001653430 2 6 0.001494985 -0.012927983 0.112783156 3 1 0.001343588 -0.000955849 0.009085167 4 1 -0.003485869 0.000388821 -0.005802702 5 6 -0.013989785 0.019129676 0.011401720 6 1 -0.000122575 0.000638328 -0.000374072 7 1 -0.000414650 0.000551470 0.010489623 8 1 0.003304051 0.000315806 -0.006399720 9 6 0.007856719 -0.021138019 0.001038857 10 6 0.008204378 0.014542707 -0.110515001 11 1 0.001881244 0.001178007 -0.008633538 12 1 -0.003873020 -0.000672272 0.004574614 13 6 -0.012838124 -0.020236031 -0.012816616 14 1 -0.000086208 -0.000723113 0.000768751 15 1 0.000298014 -0.000435986 -0.009727740 16 1 0.002969036 -0.000400916 0.005780931 ------------------------------------------------------------------- Cartesian Forces: Max 0.112783156 RMS 0.024306596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054948186 RMS 0.007840933 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= -3.91D-02 DEPred=-3.83D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2775D+00 Trust test= 1.02D+00 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05129467 RMS(Int)= 0.01623062 Iteration 2 RMS(Cart)= 0.01401253 RMS(Int)= 0.00393432 Iteration 3 RMS(Cart)= 0.00008029 RMS(Int)= 0.00393353 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00393353 Iteration 1 RMS(Cart)= 0.00088343 RMS(Int)= 0.00059338 Iteration 2 RMS(Cart)= 0.00026448 RMS(Int)= 0.00065577 Iteration 3 RMS(Cart)= 0.00010659 RMS(Int)= 0.00071617 Iteration 4 RMS(Cart)= 0.00005312 RMS(Int)= 0.00075161 Iteration 5 RMS(Cart)= 0.00002821 RMS(Int)= 0.00077128 Iteration 6 RMS(Cart)= 0.00001515 RMS(Int)= 0.00078203 Iteration 7 RMS(Cart)= 0.00000813 RMS(Int)= 0.00078786 Iteration 8 RMS(Cart)= 0.00000437 RMS(Int)= 0.00079100 Iteration 9 RMS(Cart)= 0.00000234 RMS(Int)= 0.00079269 Iteration 10 RMS(Cart)= 0.00000126 RMS(Int)= 0.00079360 Iteration 11 RMS(Cart)= 0.00000067 RMS(Int)= 0.00079408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59208 -0.00681 -0.06379 0.00000 -0.06277 2.52931 R2 2.02410 -0.00024 -0.00422 0.00000 -0.00422 2.01989 R3 2.02950 0.00027 -0.00006 0.00000 -0.00006 2.02945 R4 4.15740 0.02454 0.00000 0.00000 0.00000 4.15740 R5 2.58372 -0.00953 -0.08052 0.00000 -0.08097 2.50275 R6 2.02964 0.00057 -0.00607 0.00000 -0.00607 2.02357 R7 4.36235 0.05495 0.46501 0.00000 0.44425 4.80660 R8 2.01845 -0.00280 -0.01553 0.00000 -0.01563 2.00282 R9 2.02947 0.00043 -0.00013 0.00000 -0.00013 2.02933 R10 4.19732 0.01972 0.00001 0.00000 0.00000 4.19733 R11 4.31326 0.01709 0.07716 0.00000 0.07477 4.38803 R12 2.59333 -0.00671 -0.06130 0.00000 -0.06034 2.53299 R13 2.02410 -0.00019 -0.00422 0.00000 -0.00422 2.01988 R14 2.02938 0.00021 -0.00031 0.00000 -0.00031 2.02907 R15 2.58433 -0.00925 -0.07929 0.00000 -0.07943 2.50490 R16 2.03011 0.00055 -0.00512 0.00000 -0.00512 2.02500 R17 2.01853 -0.00304 -0.01537 0.00000 -0.01539 2.00314 R18 2.02933 0.00036 -0.00040 0.00000 -0.00040 2.02893 A1 2.13031 -0.00043 -0.01165 0.00000 -0.01759 2.11271 A2 2.07890 0.00048 -0.00075 0.00000 0.00224 2.08115 A3 1.47837 0.00793 0.10320 0.00000 0.10426 1.58263 A4 2.05101 -0.00067 0.00191 0.00000 0.00273 2.05374 A5 1.53042 0.00632 0.04673 0.00000 0.05015 1.58057 A6 1.91283 -0.01212 -0.11036 0.00000 -0.11181 1.80101 A7 2.18016 0.00007 0.02124 0.00000 0.00371 2.18387 A8 2.04960 -0.00084 -0.01444 0.00000 -0.01330 2.03630 A9 1.42724 -0.00419 -0.06951 0.00000 -0.07081 1.35643 A10 2.05099 0.00013 -0.01166 0.00000 -0.01062 2.04038 A11 1.40523 -0.00462 -0.06459 0.00000 -0.06700 1.33823 A12 1.84189 0.00098 0.01932 0.00000 0.02115 1.86303 A13 2.13876 0.00027 0.00693 0.00000 0.00480 2.14356 A14 2.08435 0.00121 -0.00316 0.00000 -0.00190 2.08245 A15 1.45347 0.00809 0.09984 0.00000 0.10211 1.55558 A16 2.04547 -0.00129 -0.00915 0.00000 -0.00940 2.03608 A17 1.47732 0.00072 0.02327 0.00000 0.02336 1.50068 A18 1.95519 -0.01039 -0.09754 0.00000 -0.09880 1.85640 A19 1.44753 0.00130 -0.01674 0.00000 -0.01623 1.43129 A20 1.50138 0.00715 0.09838 0.00000 0.09926 1.60064 A21 1.54312 0.00648 0.04692 0.00000 0.05030 1.59342 A22 1.87577 -0.01132 -0.10440 0.00000 -0.10587 1.76990 A23 2.12947 -0.00066 -0.01333 0.00000 -0.01873 2.11073 A24 2.08002 0.00072 0.00149 0.00000 0.00385 2.08388 A25 2.05068 -0.00072 0.00127 0.00000 0.00216 2.05284 A26 1.40466 -0.00335 -0.06357 0.00000 -0.06546 1.33920 A27 1.39450 -0.00486 -0.06509 0.00000 -0.06765 1.32685 A28 1.87960 0.00049 0.01509 0.00000 0.01694 1.89654 A29 2.17860 -0.00010 0.01813 0.00000 0.00069 2.17930 A30 2.05041 -0.00079 -0.01283 0.00000 -0.01165 2.03876 A31 2.05176 0.00027 -0.01012 0.00000 -0.00913 2.04264 A32 1.46431 0.00831 0.10081 0.00000 0.10316 1.56747 A33 1.50260 0.00021 0.02023 0.00000 0.02012 1.52272 A34 1.91784 -0.00985 -0.09318 0.00000 -0.09449 1.82335 A35 2.13800 0.00024 0.00541 0.00000 0.00349 2.14148 A36 2.08526 0.00124 -0.00132 0.00000 -0.00028 2.08498 A37 2.04516 -0.00132 -0.00977 0.00000 -0.01011 2.03505 A38 1.42275 0.00188 -0.01346 0.00000 -0.01286 1.40989 D1 3.06785 0.00334 0.06852 0.00000 0.07346 3.14131 D2 -0.15071 -0.00682 -0.08542 0.00000 -0.08448 -0.23519 D3 -1.95339 -0.00585 -0.07198 0.00000 -0.07501 -2.02840 D4 0.16065 0.00656 0.12450 0.00000 0.12908 0.28974 D5 -3.05791 -0.00359 -0.02943 0.00000 -0.02886 -3.08676 D6 1.42260 -0.00263 -0.01600 0.00000 -0.01939 1.40321 D7 -1.75061 0.01601 0.19443 0.00000 0.19807 -1.55254 D8 1.31401 0.00586 0.04050 0.00000 0.04013 1.35415 D9 -0.48867 0.00682 0.05393 0.00000 0.04960 -0.43907 D10 0.90019 0.00158 0.02082 0.00000 0.00826 0.90845 D11 3.03368 -0.00027 -0.00966 0.00000 -0.01329 3.02039 D12 -1.18319 -0.00038 -0.00566 0.00000 -0.01086 -1.19405 D13 3.03813 -0.00056 -0.01360 0.00000 -0.01676 3.02137 D14 -1.11156 -0.00241 -0.04408 0.00000 -0.03831 -1.14988 D15 0.95475 -0.00252 -0.04007 0.00000 -0.03588 0.91887 D16 -1.17772 -0.00064 -0.00883 0.00000 -0.01346 -1.19118 D17 0.95577 -0.00249 -0.03931 0.00000 -0.03501 0.92076 D18 3.02209 -0.00260 -0.03530 0.00000 -0.03258 2.98950 D19 -3.10544 -0.00942 -0.10474 0.00000 -0.10746 3.07028 D20 -0.15188 -0.00835 -0.14170 0.00000 -0.14616 -0.29804 D21 1.79474 -0.01567 -0.19913 0.00000 -0.20194 1.59280 D22 0.11317 0.00078 0.04931 0.00000 0.05092 0.16409 D23 3.06674 0.00185 0.01235 0.00000 0.01222 3.07896 D24 -1.26983 -0.00548 -0.04508 0.00000 -0.04356 -1.31339 D25 1.90484 -0.00042 0.03902 0.00000 0.04348 1.94832 D26 -1.42478 0.00066 0.00205 0.00000 0.00478 -1.42000 D27 0.52184 -0.00667 -0.05538 0.00000 -0.05100 0.47084 D28 0.86305 -0.00355 -0.06382 0.00000 -0.06385 0.79920 D29 3.10008 -0.00075 -0.00395 0.00000 -0.00401 3.09607 D30 -1.16069 -0.00179 -0.03260 0.00000 -0.03282 -1.19351 D31 3.09050 -0.00068 -0.00441 0.00000 -0.00404 3.08646 D32 -0.95566 0.00212 0.05546 0.00000 0.05580 -0.89986 D33 1.06675 0.00108 0.02681 0.00000 0.02699 1.09374 D34 -1.16666 -0.00165 -0.03196 0.00000 -0.03202 -1.19869 D35 1.07037 0.00115 0.02791 0.00000 0.02782 1.09818 D36 3.09278 0.00011 -0.00075 0.00000 -0.00100 3.09179 D37 -1.77289 -0.00725 -0.12593 0.00000 -0.12789 -1.90078 D38 1.55279 -0.00855 -0.09025 0.00000 -0.09086 1.46192 D39 -0.40272 0.00294 0.00908 0.00000 0.00926 -0.39346 D40 -0.98750 -0.00442 -0.03508 0.00000 -0.02290 -1.01040 D41 -3.13934 -0.00337 -0.01870 0.00000 -0.01348 3.13036 D42 1.09262 -0.00094 -0.00495 0.00000 -0.00043 1.09219 D43 3.13645 -0.00300 -0.01502 0.00000 -0.01016 3.12629 D44 0.98461 -0.00195 0.00137 0.00000 -0.00074 0.98387 D45 -1.06662 0.00048 0.01512 0.00000 0.01231 -1.05431 D46 1.09073 -0.00084 -0.00421 0.00000 0.00007 1.09080 D47 -1.06111 0.00022 0.01217 0.00000 0.00949 -1.05162 D48 -3.11234 0.00264 0.02592 0.00000 0.02254 -3.08979 D49 0.96208 -0.00132 -0.01343 0.00000 -0.01475 0.94732 D50 -0.48929 0.00675 0.05242 0.00000 0.04889 -0.44040 D51 -1.72031 0.01564 0.19095 0.00000 0.19473 -1.52558 D52 1.34466 0.00568 0.03772 0.00000 0.03759 1.38226 D53 -1.98384 -0.00553 -0.06906 0.00000 -0.07165 -2.05548 D54 3.06833 0.00336 0.06948 0.00000 0.07419 -3.14067 D55 -0.14988 -0.00660 -0.08376 0.00000 -0.08295 -0.23283 D56 1.39240 -0.00217 -0.01258 0.00000 -0.01557 1.37683 D57 0.16138 0.00673 0.12596 0.00000 0.13026 0.29164 D58 -3.05683 -0.00324 -0.02728 0.00000 -0.02687 -3.08370 D59 0.52207 -0.00664 -0.05464 0.00000 -0.05031 0.47176 D60 1.94296 -0.00096 0.03586 0.00000 0.04032 1.98328 D61 -1.38768 -0.00007 -0.00314 0.00000 -0.00048 -1.38816 D62 1.75810 -0.01480 -0.19273 0.00000 -0.19545 1.56265 D63 -3.10420 -0.00912 -0.10224 0.00000 -0.10481 3.07417 D64 -0.15165 -0.00823 -0.14124 0.00000 -0.14561 -0.29726 D65 -1.30682 -0.00479 -0.03939 0.00000 -0.03790 -1.34472 D66 0.11407 0.00089 0.05111 0.00000 0.05274 0.16680 D67 3.06662 0.00178 0.01210 0.00000 0.01194 3.07855 D68 -0.40327 0.00293 0.00878 0.00000 0.00907 -0.39420 D69 -1.80342 -0.00713 -0.12477 0.00000 -0.12673 -1.93015 D70 1.52313 -0.00825 -0.08735 0.00000 -0.08798 1.43515 Item Value Threshold Converged? Maximum Force 0.041516 0.000450 NO RMS Force 0.007093 0.000300 NO Maximum Displacement 0.295650 0.001800 NO RMS Displacement 0.061404 0.001200 NO Predicted change in Energy=-4.334082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201698 -0.349797 0.649015 2 6 0 -0.017509 0.208227 0.927879 3 1 0 -2.115423 0.169330 0.844245 4 1 0 -1.255973 -1.409204 0.481528 5 6 0 1.160555 -0.360136 0.720120 6 1 0 -0.018580 1.258128 1.138536 7 1 0 2.078447 0.139623 0.896145 8 1 0 1.212046 -1.421231 0.563161 9 6 0 -1.141483 0.478118 -1.388368 10 6 0 0.079690 -0.031354 -1.602490 11 1 0 -2.019718 -0.066392 -1.661700 12 1 0 -1.247578 1.528753 -1.193895 13 6 0 1.217963 0.573922 -1.294242 14 1 0 0.132702 -1.073439 -1.846491 15 1 0 2.164326 0.114417 -1.424174 16 1 0 1.218853 1.629933 -1.100364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338454 0.000000 3 H 1.068878 2.099941 0.000000 4 H 1.073937 2.085450 1.833572 0.000000 5 C 2.363345 1.324399 3.320809 2.645198 0.000000 6 H 2.055437 1.070827 2.380932 3.012882 2.045534 7 H 3.325652 2.097319 4.194297 3.699882 1.059845 8 H 2.642254 2.073634 3.698777 2.469398 1.073876 9 C 2.199999 2.588659 2.455294 2.659249 3.232301 10 C 2.610103 2.543544 3.293222 2.832948 2.582806 11 H 2.467565 3.284840 2.518825 2.641945 3.984154 12 H 2.631990 2.785459 2.599076 3.382115 3.609773 13 C 3.237941 2.568646 3.980990 3.634076 2.221129 14 H 2.920930 3.059797 3.720027 2.731452 2.855306 15 H 3.980417 3.209572 4.844067 4.201376 2.414695 16 H 3.583117 2.768322 4.127016 4.226523 2.697765 6 7 8 9 10 6 H 0.000000 7 H 2.389002 0.000000 8 H 3.004075 1.815983 0.000000 9 C 2.873077 3.962516 3.599319 0.000000 10 C 3.030783 3.204286 2.811412 1.340401 0.000000 11 H 3.687848 4.835284 4.150891 1.068877 2.100535 12 H 2.650266 4.166581 4.223672 1.073736 2.088666 13 C 2.813465 2.393083 2.725916 2.363266 1.325535 14 H 3.790710 3.574843 2.663150 2.059309 1.071582 15 H 3.555367 2.322045 2.685992 3.325949 2.097320 16 H 2.584986 2.635522 3.475194 2.642123 2.075982 11 12 13 14 15 11 H 0.000000 12 H 1.832902 0.000000 13 C 3.320784 2.645877 0.000000 14 H 2.383527 3.017028 2.048553 0.000000 15 H 4.194679 3.700603 1.060013 2.390994 0.000000 16 H 3.698778 2.470277 1.073662 3.007433 1.815368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151331 -1.131130 0.169663 2 6 0 -1.195669 0.075942 -0.406939 3 1 0 -1.296777 -2.021561 -0.403469 4 1 0 -1.236933 -1.205847 1.237572 5 6 0 -1.027560 1.228353 0.223713 6 1 0 -1.158686 0.099187 -1.476875 7 1 0 -1.007561 2.160915 -0.279475 8 1 0 -1.115024 1.259905 1.293557 9 6 0 1.019629 -1.241997 -0.168921 10 6 0 1.211007 -0.046842 0.406973 11 1 0 1.086977 -2.143703 0.401067 12 1 0 1.063801 -1.324774 -1.238550 13 6 0 1.145244 1.117297 -0.223502 14 1 0 1.212444 -0.021170 1.478246 15 1 0 1.243772 2.046223 0.277515 16 1 0 1.200065 1.141084 -1.295500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6766869 4.1265488 2.5768817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6252967235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.740183 -0.024949 -0.024587 -0.671493 Ang= -84.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724718. 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(RHF) = -231.573456360 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 1.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030673394 -0.000296108 -0.022631757 2 6 -0.004521701 0.034392519 0.068057870 3 1 -0.002896510 -0.002799171 0.007014256 4 1 -0.004685906 -0.000082497 -0.002543382 5 6 0.030184901 -0.009462275 -0.009313922 6 1 -0.000419037 0.004735259 0.004950944 7 1 0.006971650 0.002316462 0.011976544 8 1 0.004205822 -0.000317850 -0.005526573 9 6 -0.031070606 -0.002719895 0.019920906 10 6 0.000354833 -0.032077444 -0.067210736 11 1 -0.002650403 0.002793041 -0.006795413 12 1 -0.004580784 0.000017225 0.001258964 13 6 0.028250566 0.008909852 0.011311080 14 1 0.000052685 -0.003957949 -0.004681006 15 1 0.007826426 -0.001874943 -0.010709158 16 1 0.003651457 0.000423774 0.004921383 ------------------------------------------------------------------- Cartesian Forces: Max 0.068057870 RMS 0.018831590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043626506 RMS 0.008742372 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00905 0.01891 0.03350 0.03564 0.03614 Eigenvalues --- 0.03728 0.03944 0.04076 0.04348 0.04434 Eigenvalues --- 0.04637 0.05223 0.05338 0.05395 0.06620 Eigenvalues --- 0.07122 0.07564 0.07666 0.07748 0.07916 Eigenvalues --- 0.08026 0.08183 0.08297 0.10112 0.14226 Eigenvalues --- 0.16756 0.32494 0.33454 0.36526 0.36548 Eigenvalues --- 0.36731 0.36731 0.36731 0.36732 0.36950 Eigenvalues --- 0.36957 0.39027 0.42412 0.43575 0.59622 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.93384863D-02 EMin= 9.05006372D-03 Quartic linear search produced a step of 0.41567. Iteration 1 RMS(Cart)= 0.05066224 RMS(Int)= 0.01253860 Iteration 2 RMS(Cart)= 0.01053567 RMS(Int)= 0.00244890 Iteration 3 RMS(Cart)= 0.00006445 RMS(Int)= 0.00244802 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00244802 Iteration 1 RMS(Cart)= 0.00008586 RMS(Int)= 0.00010500 Iteration 2 RMS(Cart)= 0.00004338 RMS(Int)= 0.00011729 Iteration 3 RMS(Cart)= 0.00002277 RMS(Int)= 0.00013176 Iteration 4 RMS(Cart)= 0.00001202 RMS(Int)= 0.00014090 Iteration 5 RMS(Cart)= 0.00000634 RMS(Int)= 0.00014604 Iteration 6 RMS(Cart)= 0.00000334 RMS(Int)= 0.00014883 Iteration 7 RMS(Cart)= 0.00000176 RMS(Int)= 0.00015033 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52931 0.04088 -0.02609 0.09830 0.07318 2.60250 R2 2.01989 0.00240 -0.00175 0.00671 0.00496 2.02484 R3 2.02945 0.00071 -0.00002 0.00195 0.00193 2.03138 R4 4.15740 0.00251 0.00000 0.00000 0.00000 4.15740 R5 2.50275 0.04363 -0.03365 0.10653 0.07315 2.57591 R6 2.02357 0.00562 -0.00252 0.01568 0.01316 2.03673 R7 4.80660 0.03458 0.18466 0.21353 0.39571 5.20231 R8 2.00282 0.00670 -0.00650 0.01983 0.01349 2.01631 R9 2.02933 0.00132 -0.00006 0.00365 0.00359 2.03292 R10 4.19733 0.00710 0.00000 0.00000 0.00000 4.19733 R11 4.38803 0.00838 0.03108 0.08517 0.11467 4.50269 R12 2.53299 0.03929 -0.02508 0.09419 0.06977 2.60276 R13 2.01988 0.00249 -0.00175 0.00696 0.00521 2.02510 R14 2.02907 0.00070 -0.00013 0.00191 0.00178 2.03085 R15 2.50490 0.04291 -0.03302 0.10431 0.07151 2.57641 R16 2.02500 0.00492 -0.00213 0.01372 0.01159 2.03659 R17 2.00314 0.00668 -0.00640 0.02004 0.01379 2.01693 R18 2.02893 0.00131 -0.00017 0.00361 0.00344 2.03237 A1 2.11271 0.00065 -0.00731 0.00043 -0.01278 2.09993 A2 2.08115 0.00084 0.00093 0.01127 0.01423 2.09538 A3 1.58263 0.00359 0.04334 0.04037 0.08422 1.66685 A4 2.05374 -0.00218 0.00114 -0.02244 -0.01998 2.03376 A5 1.58057 0.00240 0.02085 0.03880 0.06110 1.64167 A6 1.80101 -0.00356 -0.04648 -0.04204 -0.08959 1.71142 A7 2.18387 0.00045 0.00154 -0.00209 -0.01303 2.17084 A8 2.03630 -0.00077 -0.00553 -0.00456 -0.00844 2.02785 A9 1.35643 -0.00496 -0.02943 -0.03496 -0.06360 1.29283 A10 2.04038 -0.00041 -0.00441 -0.00175 -0.00478 2.03560 A11 1.33823 -0.00405 -0.02785 -0.03434 -0.06159 1.27665 A12 1.86303 0.00760 0.00879 0.04368 0.05070 1.91374 A13 2.14356 0.00107 0.00199 0.00326 0.00237 2.14592 A14 2.08245 0.00086 -0.00079 0.01146 0.01216 2.09461 A15 1.55558 0.00191 0.04244 0.03730 0.08067 1.63625 A16 2.03608 -0.00187 -0.00391 -0.01787 -0.02129 2.01479 A17 1.50068 0.00058 0.00971 0.02387 0.03349 1.53417 A18 1.85640 -0.00278 -0.04107 -0.04945 -0.09141 1.76499 A19 1.43129 -0.00040 -0.00675 -0.01947 -0.02558 1.40571 A20 1.60064 0.00336 0.04126 0.03744 0.07889 1.67953 A21 1.59342 0.00208 0.02091 0.03699 0.05933 1.65274 A22 1.76990 -0.00278 -0.04401 -0.03537 -0.08038 1.68953 A23 2.11073 0.00075 -0.00779 0.00188 -0.01126 2.09947 A24 2.08388 0.00063 0.00160 0.00905 0.01215 2.09603 A25 2.05284 -0.00213 0.00090 -0.02218 -0.02007 2.03277 A26 1.33920 -0.00411 -0.02721 -0.03030 -0.05695 1.28225 A27 1.32685 -0.00402 -0.02812 -0.03302 -0.06046 1.26639 A28 1.89654 0.00718 0.00704 0.04023 0.04547 1.94201 A29 2.17930 0.00098 0.00029 0.00053 -0.01117 2.16813 A30 2.03876 -0.00103 -0.00484 -0.00576 -0.00911 2.02965 A31 2.04264 -0.00063 -0.00379 -0.00277 -0.00528 2.03736 A32 1.56747 0.00220 0.04288 0.03710 0.08078 1.64825 A33 1.52272 -0.00010 0.00836 0.02049 0.02860 1.55132 A34 1.82335 -0.00218 -0.03928 -0.04388 -0.08407 1.73928 A35 2.14148 0.00126 0.00145 0.00492 0.00378 2.14526 A36 2.08498 0.00058 -0.00012 0.00947 0.01061 2.09559 A37 2.03505 -0.00182 -0.00420 -0.01787 -0.02175 2.01331 A38 1.40989 0.00028 -0.00534 -0.01595 -0.02063 1.38927 D1 3.14131 0.00113 0.03054 0.00822 0.03897 -3.10290 D2 -0.23519 -0.00272 -0.03512 -0.03496 -0.06917 -0.30436 D3 -2.02840 -0.00904 -0.03118 -0.06830 -0.09876 -2.12716 D4 0.28974 0.00423 0.05366 0.05464 0.10838 0.39812 D5 -3.08676 0.00037 -0.01200 0.01145 0.00024 -3.08653 D6 1.40321 -0.00595 -0.00806 -0.02189 -0.02935 1.37386 D7 -1.55254 0.00611 0.08233 0.07784 0.15964 -1.39290 D8 1.35415 0.00226 0.01668 0.03465 0.05149 1.40564 D9 -0.43907 -0.00406 0.02062 0.00132 0.02191 -0.41716 D10 0.90845 -0.00083 0.00343 -0.00265 -0.00837 0.90008 D11 3.02039 0.00017 -0.00552 0.00268 -0.00494 3.01546 D12 -1.19405 -0.00190 -0.00451 -0.01598 -0.02468 -1.21873 D13 3.02137 -0.00007 -0.00697 -0.00071 -0.00921 3.01216 D14 -1.14988 0.00093 -0.01593 0.00462 -0.00577 -1.15565 D15 0.91887 -0.00113 -0.01491 -0.01404 -0.02551 0.89335 D16 -1.19118 -0.00217 -0.00560 -0.01925 -0.02853 -1.21971 D17 0.92076 -0.00117 -0.01455 -0.01392 -0.02509 0.89567 D18 2.98950 -0.00324 -0.01354 -0.03259 -0.04483 2.94467 D19 3.07028 -0.00349 -0.04467 -0.02117 -0.06464 3.00565 D20 -0.29804 -0.00340 -0.06075 -0.04009 -0.10093 -0.39896 D21 1.59280 -0.00535 -0.08394 -0.07360 -0.15671 1.43609 D22 0.16409 0.00041 0.02117 0.02245 0.04439 0.20848 D23 3.07896 0.00051 0.00508 0.00353 0.00810 3.08706 D24 -1.31339 -0.00144 -0.01811 -0.02998 -0.04768 -1.36107 D25 1.94832 0.00715 0.01807 0.05594 0.07450 2.02282 D26 -1.42000 0.00725 0.00199 0.03702 0.03821 -1.38179 D27 0.47084 0.00530 -0.02120 0.00351 -0.01757 0.45327 D28 0.79920 -0.00549 -0.02654 -0.03427 -0.06234 0.73687 D29 3.09607 0.00004 -0.00167 0.00049 -0.00143 3.09464 D30 -1.19351 -0.00254 -0.01364 -0.01585 -0.03048 -1.22399 D31 3.08646 -0.00048 -0.00168 -0.00205 -0.00337 3.08309 D32 -0.89986 0.00504 0.02320 0.03270 0.05753 -0.84232 D33 1.09374 0.00247 0.01122 0.01637 0.02849 1.12223 D34 -1.19869 -0.00275 -0.01331 -0.01693 -0.03090 -1.22959 D35 1.09818 0.00277 0.01156 0.01783 0.03000 1.12819 D36 3.09179 0.00020 -0.00041 0.00149 0.00096 3.09274 D37 -1.90078 -0.00282 -0.05316 -0.05668 -0.11066 -2.01144 D38 1.46192 -0.00324 -0.03777 -0.04171 -0.07981 1.38211 D39 -0.39346 -0.00028 0.00385 0.00306 0.00709 -0.38637 D40 -1.01040 0.00079 -0.00952 -0.00227 -0.00330 -1.01370 D41 3.13036 -0.00035 -0.00560 -0.00428 -0.00641 3.12395 D42 1.09219 0.00173 -0.00018 0.01216 0.01522 1.10741 D43 3.12629 -0.00007 -0.00422 -0.00053 -0.00169 3.12459 D44 0.98387 -0.00121 -0.00031 -0.00254 -0.00481 0.97906 D45 -1.05431 0.00087 0.00512 0.01389 0.01683 -1.03748 D46 1.09080 0.00190 0.00003 0.01452 0.01755 1.10834 D47 -1.05162 0.00076 0.00394 0.01251 0.01443 -1.03719 D48 -3.08979 0.00284 0.00937 0.02895 0.03607 -3.05373 D49 0.94732 -0.00136 -0.00613 -0.01824 -0.02540 0.92193 D50 -0.44040 -0.00436 0.02032 0.00045 0.02134 -0.41906 D51 -1.52558 0.00553 0.08094 0.07380 0.15451 -1.37107 D52 1.38226 0.00195 0.01563 0.03244 0.04849 1.43075 D53 -2.05548 -0.00884 -0.02978 -0.06534 -0.09418 -2.14967 D54 -3.14067 0.00104 0.03084 0.00800 0.03899 -3.10168 D55 -0.23283 -0.00254 -0.03448 -0.03335 -0.06703 -0.29986 D56 1.37683 -0.00550 -0.00647 -0.01700 -0.02273 1.35409 D57 0.29164 0.00439 0.05415 0.05634 0.11044 0.40208 D58 -3.08370 0.00081 -0.01117 0.01498 0.00442 -3.07928 D59 0.47176 0.00549 -0.02091 0.00426 -0.01662 0.45514 D60 1.98328 0.00673 0.01676 0.05228 0.06963 2.05291 D61 -1.38816 0.00663 -0.00020 0.03179 0.03088 -1.35727 D62 1.56265 -0.00447 -0.08124 -0.06804 -0.14865 1.41400 D63 3.07417 -0.00323 -0.04357 -0.02002 -0.06241 3.01177 D64 -0.29726 -0.00333 -0.06053 -0.04052 -0.10115 -0.39841 D65 -1.34472 -0.00084 -0.01575 -0.02624 -0.04173 -1.38645 D66 0.16680 0.00041 0.02192 0.02178 0.04451 0.21131 D67 3.07855 0.00030 0.00496 0.00128 0.00577 3.08432 D68 -0.39420 -0.00026 0.00377 0.00288 0.00698 -0.38722 D69 -1.93015 -0.00272 -0.05268 -0.05413 -0.10754 -2.03769 D70 1.43515 -0.00291 -0.03657 -0.03745 -0.07429 1.36086 Item Value Threshold Converged? Maximum Force 0.043391 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.287291 0.001800 NO RMS Displacement 0.057924 0.001200 NO Predicted change in Energy=-2.750913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232831 -0.309426 0.662654 2 6 0 -0.020722 0.229158 1.033257 3 1 0 -2.145744 0.199123 0.899474 4 1 0 -1.310987 -1.358671 0.442401 5 6 0 1.189760 -0.323587 0.737824 6 1 0 -0.024031 1.275780 1.290564 7 1 0 2.115756 0.170708 0.929287 8 1 0 1.263058 -1.375101 0.522787 9 6 0 -1.171307 0.436201 -1.406224 10 6 0 0.082216 -0.050976 -1.703464 11 1 0 -2.046626 -0.097695 -1.717949 12 1 0 -1.303244 1.476401 -1.170622 13 6 0 1.247032 0.537457 -1.308817 14 1 0 0.135715 -1.088949 -1.988462 15 1 0 2.202836 0.084042 -1.450267 16 1 0 1.265737 1.584431 -1.063538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377182 0.000000 3 H 1.071501 2.129441 0.000000 4 H 1.074958 2.129576 1.825501 0.000000 5 C 2.423798 1.363111 3.380080 2.722573 0.000000 6 H 2.090059 1.077791 2.411183 3.052206 2.082494 7 H 3.393326 2.139805 4.261699 3.783996 1.066984 8 H 2.717478 2.117148 3.773592 2.575352 1.075776 9 C 2.199999 2.705139 2.514354 2.580405 3.278545 10 C 2.719312 2.752946 3.435352 2.873294 2.694598 11 H 2.524749 3.432237 2.636063 2.607362 4.068912 12 H 2.560280 2.838584 2.574208 3.261830 3.619004 13 C 3.279273 2.680962 4.062259 3.633941 2.221130 14 H 3.083665 3.300403 3.899277 2.841618 3.021494 15 H 4.052537 3.336639 4.944156 4.243885 2.445451 16 H 3.579004 2.808609 4.172613 4.191563 2.625112 6 7 8 9 10 6 H 0.000000 7 H 2.435240 0.000000 8 H 3.045200 1.811590 0.000000 9 C 3.048573 4.041025 3.595557 0.000000 10 C 3.276549 3.334038 2.846733 1.377321 0.000000 11 H 3.876657 4.940174 4.196031 1.071635 2.129404 12 H 2.781020 4.219481 4.193400 1.074677 2.129859 13 C 2.986219 2.428641 2.648190 2.422417 1.363377 14 H 4.045920 3.744403 2.767518 2.091265 1.077717 15 H 3.727107 2.382723 2.627779 3.392757 2.139946 16 H 2.701955 2.586986 3.357866 2.715704 2.117731 11 12 13 14 15 11 H 0.000000 12 H 1.824818 0.000000 13 C 3.379200 2.721143 0.000000 14 H 2.412131 3.052946 2.083780 0.000000 15 H 4.261762 3.782785 1.067312 2.436914 0.000000 16 H 3.772208 2.573480 1.075484 3.046210 1.810768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092635 -1.211538 0.201463 2 6 0 -1.323317 0.024128 -0.361158 3 1 0 -1.279671 -2.104865 -0.359874 4 1 0 -1.048347 -1.316639 1.270354 5 6 0 -1.073962 1.211476 0.260212 6 1 0 -1.407765 0.049381 -1.435339 7 1 0 -1.146403 2.152965 -0.236582 8 1 0 -1.029240 1.257854 1.334057 9 6 0 1.070444 -1.225511 -0.199649 10 6 0 1.333884 0.005860 0.358328 11 1 0 1.257048 -2.122157 0.356773 12 1 0 1.001312 -1.329783 -1.267019 13 6 0 1.085705 1.196144 -0.258460 14 1 0 1.449005 0.029712 1.429613 15 1 0 1.189309 2.137301 0.234130 16 1 0 1.014039 1.242882 -1.330535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4961921 3.8944144 2.4280210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2780418833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 -0.000876 -0.027362 -0.022480 Ang= -4.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724606. 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(RHF) = -231.602235262 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439402 0.007649603 -0.020336986 2 6 -0.000164493 0.010593824 0.022017265 3 1 -0.001074491 -0.001942825 0.004307096 4 1 -0.001340006 0.000727945 0.001082044 5 6 -0.001389018 0.003792696 -0.012209450 6 1 -0.000150429 -0.001486915 0.005882654 7 1 0.001477376 0.001386070 0.011202284 8 1 0.000672580 0.001548261 -0.002549553 9 6 -0.000225194 -0.007978877 0.020103654 10 6 0.001711927 -0.010463186 -0.021176250 11 1 -0.000841118 0.001912562 -0.004031645 12 1 -0.001198240 -0.000474686 -0.001802351 13 6 -0.001763747 -0.004337080 0.011608546 14 1 0.000238876 0.001614735 -0.005547991 15 1 0.002092419 -0.001243035 -0.010406763 16 1 0.000514156 -0.001299092 0.001857446 ------------------------------------------------------------------- Cartesian Forces: Max 0.022017265 RMS 0.007642172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009688325 RMS 0.002295596 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.88D-02 DEPred=-2.75D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 8.4853D-01 2.2107D+00 Trust test= 1.05D+00 RLast= 7.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00886 0.01889 0.02814 0.03418 0.03651 Eigenvalues --- 0.03760 0.03848 0.04023 0.04241 0.04633 Eigenvalues --- 0.04651 0.05277 0.05395 0.05638 0.06291 Eigenvalues --- 0.07232 0.07310 0.07418 0.07860 0.07920 Eigenvalues --- 0.07976 0.08133 0.08677 0.09654 0.15091 Eigenvalues --- 0.17356 0.32864 0.33515 0.36526 0.36562 Eigenvalues --- 0.36731 0.36731 0.36731 0.36745 0.36950 Eigenvalues --- 0.36952 0.39520 0.43041 0.44115 0.62009 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.85335225D-03 EMin= 8.86251344D-03 Quartic linear search produced a step of 0.64094. Iteration 1 RMS(Cart)= 0.05061214 RMS(Int)= 0.01179027 Iteration 2 RMS(Cart)= 0.00984185 RMS(Int)= 0.00293143 Iteration 3 RMS(Cart)= 0.00005008 RMS(Int)= 0.00293098 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00293098 Iteration 1 RMS(Cart)= 0.00024978 RMS(Int)= 0.00010861 Iteration 2 RMS(Cart)= 0.00005635 RMS(Int)= 0.00011777 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00012223 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00012342 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00012373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60250 0.00353 0.04691 -0.02676 0.02075 2.62324 R2 2.02484 0.00095 0.00318 0.00125 0.00443 2.02927 R3 2.03138 -0.00083 0.00124 -0.00422 -0.00298 2.02840 R4 4.15740 -0.00702 0.00000 0.00000 0.00000 4.15740 R5 2.57591 0.00330 0.04689 -0.03199 0.01513 2.59104 R6 2.03673 -0.00004 0.00844 -0.00622 0.00221 2.03894 R7 5.20231 0.00969 0.25363 0.11734 0.37471 5.57703 R8 2.01631 0.00180 0.00865 0.00133 0.01032 2.02663 R9 2.03292 -0.00096 0.00230 -0.00529 -0.00298 2.02994 R10 4.19733 -0.00209 0.00000 0.00000 -0.00002 4.19731 R11 4.50269 0.00608 0.07349 0.15976 0.23178 4.73448 R12 2.60276 0.00377 0.04472 -0.02441 0.02037 2.62313 R13 2.02510 0.00091 0.00334 0.00100 0.00434 2.02943 R14 2.03085 -0.00071 0.00114 -0.00370 -0.00256 2.02828 R15 2.57641 0.00336 0.04583 -0.03086 0.01483 2.59124 R16 2.03659 -0.00008 0.00743 -0.00561 0.00182 2.03841 R17 2.01693 0.00155 0.00884 0.00110 0.01017 2.02710 R18 2.03237 -0.00083 0.00221 -0.00478 -0.00257 2.02980 A1 2.09993 -0.00150 -0.00819 -0.00894 -0.02546 2.07447 A2 2.09538 0.00111 0.00912 -0.00283 0.00658 2.10196 A3 1.66685 0.00288 0.05398 0.02501 0.08093 1.74778 A4 2.03376 -0.00061 -0.01281 -0.00797 -0.01921 2.01455 A5 1.64167 0.00203 0.03916 0.04054 0.07978 1.72146 A6 1.71142 -0.00218 -0.05742 -0.00928 -0.06757 1.64386 A7 2.17084 -0.00294 -0.00835 -0.03459 -0.05257 2.11828 A8 2.02785 0.00111 -0.00541 0.01980 0.01727 2.04512 A9 1.29283 -0.00319 -0.04076 -0.02634 -0.06627 1.22656 A10 2.03560 0.00147 -0.00306 0.01836 0.01780 2.05340 A11 1.27665 -0.00234 -0.03947 -0.02632 -0.06496 1.21168 A12 1.91374 0.00441 0.03250 0.06087 0.09029 2.00403 A13 2.14592 -0.00152 0.00152 -0.01570 -0.02026 2.12566 A14 2.09461 0.00141 0.00779 0.00340 0.01261 2.10722 A15 1.63625 0.00170 0.05170 0.02570 0.07980 1.71605 A16 2.01479 -0.00018 -0.01364 0.00377 -0.00744 2.00735 A17 1.53417 0.00205 0.02146 0.04581 0.06744 1.60161 A18 1.76499 -0.00292 -0.05859 -0.04082 -0.10027 1.66471 A19 1.40571 -0.00200 -0.01640 -0.03450 -0.05014 1.35557 A20 1.67953 0.00239 0.05057 0.02109 0.07316 1.75269 A21 1.65274 0.00201 0.03802 0.03781 0.07600 1.72874 A22 1.68953 -0.00160 -0.05152 -0.00232 -0.05471 1.63481 A23 2.09947 -0.00142 -0.00722 -0.00854 -0.02311 2.07636 A24 2.09603 0.00104 0.00779 -0.00317 0.00427 2.10030 A25 2.03277 -0.00063 -0.01286 -0.00823 -0.02004 2.01273 A26 1.28225 -0.00283 -0.03650 -0.02366 -0.05948 1.22277 A27 1.26639 -0.00217 -0.03875 -0.02365 -0.06140 1.20499 A28 1.94201 0.00398 0.02915 0.05579 0.08186 2.02387 A29 2.16813 -0.00266 -0.00716 -0.03360 -0.04969 2.11843 A30 2.02965 0.00101 -0.00584 0.01998 0.01671 2.04636 A31 2.03736 0.00132 -0.00338 0.01771 0.01670 2.05406 A32 1.64825 0.00150 0.05178 0.02232 0.07613 1.72439 A33 1.55132 0.00182 0.01833 0.04218 0.06049 1.61180 A34 1.73928 -0.00243 -0.05388 -0.03332 -0.08814 1.65114 A35 2.14526 -0.00145 0.00242 -0.01477 -0.01763 2.12764 A36 2.09559 0.00130 0.00680 0.00243 0.01025 2.10584 A37 2.01331 -0.00015 -0.01394 0.00370 -0.00830 2.00500 A38 1.38927 -0.00167 -0.01322 -0.03052 -0.04311 1.34616 D1 -3.10290 -0.00035 0.02498 -0.02112 0.00166 -3.10124 D2 -0.30436 -0.00124 -0.04434 -0.00453 -0.04773 -0.35209 D3 -2.12716 -0.00463 -0.06330 -0.05836 -0.11855 -2.24571 D4 0.39812 0.00296 0.06946 0.04369 0.11065 0.50876 D5 -3.08653 0.00207 0.00015 0.06028 0.06126 -3.02527 D6 1.37386 -0.00132 -0.01881 0.00645 -0.00956 1.36430 D7 -1.39290 0.00350 0.10232 0.03990 0.13861 -1.25429 D8 1.40564 0.00261 0.03300 0.05649 0.08922 1.49486 D9 -0.41716 -0.00078 0.01404 0.00266 0.01840 -0.39876 D10 0.90008 0.00191 -0.00537 0.02612 0.01092 0.91100 D11 3.01546 0.00121 -0.00316 0.02754 0.02250 3.03796 D12 -1.21873 0.00067 -0.01582 0.02549 0.00455 -1.21418 D13 3.01216 0.00112 -0.00590 0.02686 0.02009 3.03225 D14 -1.15565 0.00041 -0.00370 0.02828 0.03167 -1.12398 D15 0.89335 -0.00012 -0.01635 0.02623 0.01372 0.90707 D16 -1.21971 0.00055 -0.01829 0.02526 0.00245 -1.21726 D17 0.89567 -0.00015 -0.01608 0.02668 0.01402 0.90969 D18 2.94467 -0.00069 -0.02874 0.02463 -0.00393 2.94074 D19 3.00565 -0.00048 -0.04143 0.02775 -0.01031 2.99533 D20 -0.39896 -0.00186 -0.06469 -0.01113 -0.07349 -0.47245 D21 1.43609 -0.00394 -0.10044 -0.04256 -0.13920 1.29689 D22 0.20848 0.00048 0.02845 0.01089 0.03948 0.24796 D23 3.08706 -0.00090 0.00519 -0.02799 -0.02370 3.06336 D24 -1.36107 -0.00297 -0.03056 -0.05942 -0.08941 -1.45048 D25 2.02282 0.00417 0.04775 0.06487 0.11065 2.13347 D26 -1.38179 0.00280 0.02449 0.02600 0.04748 -1.33431 D27 0.45327 0.00072 -0.01126 -0.00543 -0.01824 0.43503 D28 0.73687 -0.00074 -0.03995 0.00725 -0.03663 0.70024 D29 3.09464 -0.00045 -0.00092 -0.00080 -0.00223 3.09241 D30 -1.22399 -0.00035 -0.01953 0.00162 -0.02027 -1.24426 D31 3.08309 -0.00056 -0.00216 0.00069 -0.00068 3.08241 D32 -0.84232 -0.00027 0.03688 -0.00736 0.03372 -0.80860 D33 1.12223 -0.00017 0.01826 -0.00494 0.01568 1.13792 D34 -1.22959 -0.00037 -0.01981 0.00279 -0.01866 -1.24824 D35 1.12819 -0.00008 0.01923 -0.00526 0.01575 1.14393 D36 3.09274 0.00002 0.00061 -0.00284 -0.00230 3.09045 D37 -2.01144 -0.00337 -0.07093 -0.04783 -0.11908 -2.13053 D38 1.38211 -0.00229 -0.05115 -0.01070 -0.06223 1.31988 D39 -0.38637 -0.00001 0.00454 0.01246 0.01727 -0.36910 D40 -1.01370 -0.00231 -0.00212 -0.02751 -0.02020 -1.03390 D41 3.12395 -0.00104 -0.00411 -0.01666 -0.01781 3.10614 D42 1.10741 -0.00107 0.00976 -0.02600 -0.01182 1.09559 D43 3.12459 -0.00090 -0.00109 -0.01423 -0.01322 3.11137 D44 0.97906 0.00037 -0.00308 -0.00338 -0.01083 0.96823 D45 -1.03748 0.00034 0.01079 -0.01272 -0.00484 -1.04232 D46 1.10834 -0.00097 0.01125 -0.02509 -0.00982 1.09852 D47 -1.03719 0.00030 0.00925 -0.01424 -0.00743 -1.04462 D48 -3.05373 0.00027 0.02312 -0.02357 -0.00144 -3.05516 D49 0.92193 -0.00112 -0.01628 -0.03152 -0.04946 0.87247 D50 -0.41906 -0.00070 0.01368 0.00334 0.01933 -0.39973 D51 -1.37107 0.00321 0.09903 0.03453 0.13065 -1.24042 D52 1.43075 0.00241 0.03108 0.05277 0.08398 1.51473 D53 -2.14967 -0.00423 -0.06037 -0.05223 -0.10946 -2.25912 D54 -3.10168 -0.00032 0.02499 -0.02104 0.00186 -3.09981 D55 -0.29986 -0.00112 -0.04296 -0.00280 -0.04481 -0.34466 D56 1.35409 -0.00088 -0.01457 0.01282 0.00102 1.35511 D57 0.40208 0.00303 0.07078 0.04401 0.11234 0.51442 D58 -3.07928 0.00222 0.00283 0.06225 0.06567 -3.01361 D59 0.45514 0.00070 -0.01065 -0.00592 -0.01838 0.43676 D60 2.05291 0.00371 0.04463 0.05759 0.10041 2.15332 D61 -1.35727 0.00235 0.01979 0.01902 0.03599 -1.32128 D62 1.41400 -0.00350 -0.09528 -0.03698 -0.12909 1.28492 D63 3.01177 -0.00048 -0.04000 0.02652 -0.01029 3.00147 D64 -0.39841 -0.00184 -0.06483 -0.01205 -0.07472 -0.47313 D65 -1.38645 -0.00263 -0.02675 -0.05564 -0.08215 -1.46860 D66 0.21131 0.00039 0.02853 0.00786 0.03664 0.24796 D67 3.08432 -0.00097 0.00370 -0.03071 -0.02778 3.05654 D68 -0.38722 -0.00007 0.00447 0.01216 0.01725 -0.36997 D69 -2.03769 -0.00299 -0.06892 -0.04129 -0.11047 -2.14816 D70 1.36086 -0.00191 -0.04762 -0.00438 -0.05226 1.30860 Item Value Threshold Converged? Maximum Force 0.012284 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.337991 0.001800 NO RMS Displacement 0.058636 0.001200 NO Predicted change in Energy=-8.229354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224996 -0.265151 0.676655 2 6 0 -0.023113 0.258911 1.132529 3 1 0 -2.142020 0.211619 0.968033 4 1 0 -1.305250 -1.306721 0.430001 5 6 0 1.179614 -0.280217 0.754692 6 1 0 -0.028651 1.283915 1.469421 7 1 0 2.111321 0.194478 0.992858 8 1 0 1.254793 -1.315856 0.479555 9 6 0 -1.163179 0.392525 -1.421830 10 6 0 0.086270 -0.081820 -1.796929 11 1 0 -2.040468 -0.111016 -1.782571 12 1 0 -1.297764 1.427960 -1.173271 13 6 0 1.238902 0.493080 -1.326624 14 1 0 0.142187 -1.098767 -2.152243 15 1 0 2.203293 0.059468 -1.507188 16 1 0 1.255679 1.526491 -1.034182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388159 0.000000 3 H 1.073845 2.125809 0.000000 4 H 1.073381 2.142108 1.815218 0.000000 5 C 2.405923 1.371120 3.364620 2.708077 0.000000 6 H 2.111711 1.078962 2.422300 3.069445 2.101726 7 H 3.382641 2.139969 4.253448 3.774038 1.072444 8 H 2.700405 2.130566 3.756346 2.560540 1.074197 9 C 2.200000 2.800420 2.588881 2.517320 3.267799 10 C 2.805646 2.951235 3.563201 2.897573 2.783079 11 H 2.595486 3.564320 2.771323 2.620254 4.103079 12 H 2.508814 2.882382 2.603352 3.170019 3.573837 13 C 3.264788 2.773977 4.095767 3.577391 2.221122 14 H 3.250657 3.558137 4.082994 2.967542 3.193203 15 H 4.077710 3.459012 5.003160 4.234271 2.505874 16 H 3.505809 2.817215 4.157176 4.090145 2.543629 6 7 8 9 10 6 H 0.000000 7 H 2.448155 0.000000 8 H 3.063637 1.810588 0.000000 9 C 3.231263 4.073364 3.518582 0.000000 10 C 3.542242 3.458335 2.840893 1.388102 0.000000 11 H 4.070466 5.003368 4.174638 1.073930 2.126988 12 H 2.935169 4.223204 4.095841 1.073322 2.141012 13 C 3.170170 2.496052 2.556323 2.406069 1.371224 14 H 4.338526 3.929584 2.865551 2.112211 1.078683 15 H 3.916765 2.505378 2.595826 3.383984 2.141424 16 H 2.824247 2.572017 3.220300 2.699449 2.129780 11 12 13 14 15 11 H 0.000000 12 H 1.814195 0.000000 13 C 3.365574 2.707802 0.000000 14 H 2.424107 3.068581 2.102001 0.000000 15 H 4.256102 3.773814 1.072694 2.450665 0.000000 16 H 3.755810 2.559126 1.074124 3.062990 1.809382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072115 -1.215186 0.224854 2 6 0 -1.439318 0.009520 -0.315741 3 1 0 -1.341382 -2.113953 -0.297502 4 1 0 -0.931718 -1.322002 1.283639 5 6 0 -1.081965 1.190010 0.283187 6 1 0 -1.673580 0.033071 -1.368701 7 1 0 -1.245259 2.137117 -0.192692 8 1 0 -0.908174 1.237760 1.342156 9 6 0 1.081873 -1.205914 -0.222640 10 6 0 1.444232 0.022536 0.312553 11 1 0 1.365818 -2.102934 0.295101 12 1 0 0.932789 -1.313853 -1.280063 13 6 0 1.066265 1.199394 -0.281081 14 1 0 1.699063 0.048912 1.360370 15 1 0 1.230921 2.149694 0.188484 16 1 0 0.877689 1.244033 -1.337580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666791 3.6699300 2.3444031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0241844136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.000040 -0.023547 -0.005880 Ang= 2.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724589. 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(RHF) = -231.611655421 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001672506 0.006408390 -0.015332784 2 6 0.000416997 0.003782407 -0.008419829 3 1 -0.001454999 -0.001497557 -0.000430149 4 1 0.000644124 -0.000325006 0.002401587 5 6 0.003946138 0.005515133 -0.010224995 6 1 -0.000065307 -0.003564811 0.004853701 7 1 -0.000347427 -0.000822693 0.006887918 8 1 -0.001044234 0.000799020 0.000501346 9 6 -0.002544684 -0.005861803 0.015197256 10 6 0.000175588 -0.004532071 0.008385294 11 1 -0.001361761 0.001213141 0.000426063 12 1 0.000737874 0.000452717 -0.002432481 13 6 0.003568278 -0.004798209 0.010060837 14 1 0.000135468 0.003342263 -0.004441425 15 1 -0.000189067 0.000574301 -0.006566780 16 1 -0.000944481 -0.000685222 -0.000865558 ------------------------------------------------------------------- Cartesian Forces: Max 0.015332784 RMS 0.004996952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012260515 RMS 0.001673494 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 Update second derivatives using D2CorX and points 4 5 DE= -9.42D-03 DEPred=-8.23D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 1.4270D+00 2.2487D+00 Trust test= 1.14D+00 RLast= 7.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00845 0.01827 0.02055 0.03256 0.03534 Eigenvalues --- 0.03740 0.03892 0.04090 0.04137 0.04497 Eigenvalues --- 0.04961 0.05289 0.05746 0.05848 0.05946 Eigenvalues --- 0.06924 0.06977 0.07281 0.07912 0.07974 Eigenvalues --- 0.08026 0.08572 0.09266 0.09622 0.15412 Eigenvalues --- 0.18068 0.33369 0.33507 0.36526 0.36595 Eigenvalues --- 0.36724 0.36731 0.36731 0.36735 0.36949 Eigenvalues --- 0.36950 0.40163 0.43076 0.44506 0.61175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.13361895D-03 EMin= 8.45077021D-03 Quartic linear search produced a step of 0.12064. Iteration 1 RMS(Cart)= 0.01796267 RMS(Int)= 0.00041928 Iteration 2 RMS(Cart)= 0.00027296 RMS(Int)= 0.00030923 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030923 Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00001296 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00001435 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001518 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.00263 0.00250 0.00358 0.00611 2.62935 R2 2.02927 0.00046 0.00053 0.00129 0.00182 2.03110 R3 2.02840 -0.00028 -0.00036 -0.00078 -0.00113 2.02726 R4 4.15740 -0.01226 0.00000 0.00000 0.00000 4.15740 R5 2.59104 0.00186 0.00183 0.00316 0.00510 2.59614 R6 2.03894 -0.00187 0.00027 -0.00565 -0.00538 2.03356 R7 5.57703 -0.00591 0.04520 -0.00807 0.03722 5.61424 R8 2.02663 0.00012 0.00124 0.00013 0.00144 2.02807 R9 2.02994 -0.00097 -0.00036 -0.00284 -0.00320 2.02674 R10 4.19731 -0.00522 0.00000 0.00000 0.00001 4.19732 R11 4.73448 0.00262 0.02796 0.11401 0.14166 4.87614 R12 2.62313 0.00284 0.00246 0.00392 0.00634 2.62948 R13 2.02943 0.00040 0.00052 0.00111 0.00164 2.03107 R14 2.02828 -0.00022 -0.00031 -0.00059 -0.00090 2.02738 R15 2.59124 0.00183 0.00179 0.00311 0.00495 2.59619 R16 2.03841 -0.00168 0.00022 -0.00507 -0.00485 2.03357 R17 2.02710 -0.00008 0.00123 -0.00011 0.00112 2.02821 R18 2.02980 -0.00091 -0.00031 -0.00266 -0.00297 2.02683 A1 2.07447 0.00068 -0.00307 0.01754 0.01352 2.08799 A2 2.10196 -0.00081 0.00079 -0.01816 -0.01749 2.08447 A3 1.74778 0.00085 0.00976 -0.00145 0.00848 1.75627 A4 2.01455 -0.00039 -0.00232 -0.00734 -0.00968 2.00487 A5 1.72146 -0.00034 0.00963 0.00548 0.01484 1.73630 A6 1.64386 0.00058 -0.00815 0.01290 0.00483 1.64868 A7 2.11828 0.00029 -0.00634 0.01026 0.00321 2.12149 A8 2.04512 0.00009 0.00208 0.00367 0.00580 2.05092 A9 1.22656 -0.00097 -0.00799 0.00168 -0.00627 1.22029 A10 2.05340 0.00004 0.00215 0.00033 0.00244 2.05584 A11 1.21168 0.00019 -0.00784 0.00368 -0.00413 1.20756 A12 2.00403 0.00237 0.01089 0.03768 0.04832 2.05235 A13 2.12566 -0.00018 -0.00244 0.00276 -0.00108 2.12458 A14 2.10722 -0.00062 0.00152 -0.01290 -0.01125 2.09597 A15 1.71605 -0.00031 0.00963 0.00311 0.01291 1.72896 A16 2.00735 0.00042 -0.00090 0.00133 0.00070 2.00805 A17 1.60161 0.00194 0.00814 0.03175 0.03998 1.64159 A18 1.66471 -0.00033 -0.01210 -0.00576 -0.01790 1.64682 A19 1.35557 -0.00192 -0.00605 -0.02555 -0.03161 1.32396 A20 1.75269 0.00075 0.00883 -0.00237 0.00663 1.75932 A21 1.72874 -0.00045 0.00917 0.00337 0.01236 1.74110 A22 1.63481 0.00075 -0.00660 0.01510 0.00854 1.64336 A23 2.07636 0.00055 -0.00279 0.01518 0.01159 2.08795 A24 2.10030 -0.00071 0.00052 -0.01638 -0.01605 2.08425 A25 2.01273 -0.00034 -0.00242 -0.00644 -0.00895 2.00378 A26 1.22277 -0.00095 -0.00718 0.00229 -0.00488 1.21788 A27 1.20499 0.00038 -0.00741 0.00587 -0.00156 1.20343 A28 2.02387 0.00210 0.00988 0.03328 0.04293 2.06680 A29 2.11843 0.00030 -0.00599 0.00900 0.00237 2.12080 A30 2.04636 0.00008 0.00202 0.00404 0.00608 2.05244 A31 2.05406 0.00002 0.00201 0.00104 0.00298 2.05704 A32 1.72439 -0.00054 0.00918 0.00038 0.00977 1.73416 A33 1.61180 0.00187 0.00730 0.02956 0.03696 1.64876 A34 1.65114 -0.00009 -0.01063 -0.00187 -0.01259 1.63854 A35 2.12764 -0.00030 -0.00213 0.00085 -0.00244 2.12519 A36 2.10584 -0.00055 0.00124 -0.01171 -0.01039 2.09545 A37 2.00500 0.00049 -0.00100 0.00221 0.00134 2.00634 A38 1.34616 -0.00178 -0.00520 -0.02329 -0.02860 1.31756 D1 -3.10124 -0.00019 0.00020 -0.00938 -0.00941 -3.11065 D2 -0.35209 0.00101 -0.00576 0.03088 0.02521 -0.32688 D3 -2.24571 -0.00127 -0.01430 -0.01213 -0.02625 -2.27196 D4 0.50876 0.00115 0.01335 0.01139 0.02447 0.53323 D5 -3.02527 0.00235 0.00739 0.05166 0.05909 -2.96618 D6 1.36430 0.00007 -0.00115 0.00865 0.00763 1.37193 D7 -1.25429 0.00017 0.01672 0.00225 0.01868 -1.23561 D8 1.49486 0.00136 0.01076 0.04252 0.05330 1.54816 D9 -0.39876 -0.00092 0.00222 -0.00049 0.00185 -0.39692 D10 0.91100 -0.00022 0.00132 -0.00206 -0.00152 0.90948 D11 3.03796 0.00045 0.00271 0.01439 0.01695 3.05490 D12 -1.21418 0.00019 0.00055 0.01146 0.01158 -1.20260 D13 3.03225 0.00064 0.00242 0.01770 0.02009 3.05235 D14 -1.12398 0.00131 0.00382 0.03415 0.03857 -1.08541 D15 0.90707 0.00105 0.00165 0.03122 0.03320 0.94027 D16 -1.21726 0.00031 0.00030 0.01370 0.01363 -1.20363 D17 0.90969 0.00097 0.00169 0.03015 0.03210 0.94179 D18 2.94074 0.00071 -0.00047 0.02723 0.02674 2.96748 D19 2.99533 0.00112 -0.00124 0.03263 0.03164 3.02698 D20 -0.47245 -0.00020 -0.00887 0.00032 -0.00835 -0.48080 D21 1.29689 -0.00095 -0.01679 -0.00804 -0.02458 1.27231 D22 0.24796 -0.00009 0.00476 -0.00855 -0.00379 0.24417 D23 3.06336 -0.00141 -0.00286 -0.04086 -0.04378 3.01958 D24 -1.45048 -0.00217 -0.01079 -0.04922 -0.06001 -1.51050 D25 2.13347 0.00271 0.01335 0.03632 0.04950 2.18297 D26 -1.33431 0.00139 0.00573 0.00402 0.00951 -1.32480 D27 0.43503 0.00064 -0.00220 -0.00435 -0.00672 0.42831 D28 0.70024 -0.00140 -0.00442 -0.00075 -0.00551 0.69473 D29 3.09241 -0.00042 -0.00027 0.00438 0.00408 3.09650 D30 -1.24426 -0.00071 -0.00245 0.00043 -0.00221 -1.24647 D31 3.08241 -0.00026 -0.00008 0.00876 0.00879 3.09120 D32 -0.80860 0.00072 0.00407 0.01390 0.01839 -0.79021 D33 1.13792 0.00042 0.00189 0.00995 0.01209 1.15001 D34 -1.24824 -0.00067 -0.00225 0.00217 -0.00021 -1.24846 D35 1.14393 0.00031 0.00190 0.00730 0.00938 1.15331 D36 3.09045 0.00001 -0.00028 0.00335 0.00309 3.09353 D37 -2.13053 -0.00088 -0.01437 -0.01703 -0.03164 -2.16217 D38 1.31988 0.00055 -0.00751 0.01609 0.00856 1.32844 D39 -0.36910 -0.00004 0.00208 0.00731 0.00929 -0.35981 D40 -1.03390 0.00069 -0.00244 0.01776 0.01625 -1.01766 D41 3.10614 0.00068 -0.00215 0.01061 0.00858 3.11472 D42 1.09559 0.00000 -0.00143 0.00534 0.00443 1.10002 D43 3.11137 0.00054 -0.00160 0.00841 0.00673 3.11810 D44 0.96823 0.00053 -0.00131 0.00127 -0.00094 0.96729 D45 -1.04232 -0.00015 -0.00058 -0.00401 -0.00510 -1.04741 D46 1.09852 -0.00008 -0.00118 0.00375 0.00301 1.10153 D47 -1.04462 -0.00009 -0.00090 -0.00339 -0.00466 -1.04928 D48 -3.05516 -0.00078 -0.00017 -0.00867 -0.00881 -3.06398 D49 0.87247 -0.00088 -0.00597 -0.01727 -0.02322 0.84924 D50 -0.39973 -0.00088 0.00233 -0.00027 0.00222 -0.39751 D51 -1.24042 -0.00007 0.01576 -0.00275 0.01279 -1.22764 D52 1.51473 0.00110 0.01013 0.03790 0.04809 1.56281 D53 -2.25912 -0.00101 -0.01320 -0.00822 -0.02123 -2.28036 D54 -3.09981 -0.00020 0.00022 -0.01070 -0.01067 -3.11048 D55 -0.34466 0.00097 -0.00541 0.02995 0.02463 -0.32003 D56 1.35511 0.00028 0.00012 0.01145 0.01170 1.36681 D57 0.51442 0.00109 0.01355 0.00896 0.02227 0.53669 D58 -3.01361 0.00226 0.00792 0.04962 0.05756 -2.95605 D59 0.43676 0.00059 -0.00222 -0.00495 -0.00736 0.42941 D60 2.15332 0.00242 0.01211 0.03109 0.04304 2.19636 D61 -1.32128 0.00118 0.00434 0.00020 0.00432 -1.31696 D62 1.28492 -0.00078 -0.01557 -0.00404 -0.01940 1.26552 D63 3.00147 0.00104 -0.00124 0.03200 0.03100 3.03247 D64 -0.47313 -0.00019 -0.00901 0.00111 -0.00772 -0.48085 D65 -1.46860 -0.00198 -0.00991 -0.04551 -0.05544 -1.52404 D66 0.24796 -0.00015 0.00442 -0.00947 -0.00504 0.24291 D67 3.05654 -0.00138 -0.00335 -0.04036 -0.04376 3.01278 D68 -0.36997 -0.00009 0.00208 0.00729 0.00936 -0.36060 D69 -2.14816 -0.00060 -0.01333 -0.01237 -0.02586 -2.17402 D70 1.30860 0.00074 -0.00631 0.01935 0.01307 1.32167 Item Value Threshold Converged? Maximum Force 0.004367 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.100362 0.001800 NO RMS Displacement 0.017910 0.001200 NO Predicted change in Energy=-1.244823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228291 -0.256211 0.678981 2 6 0 -0.024860 0.266209 1.142455 3 1 0 -2.155078 0.200253 0.975500 4 1 0 -1.294338 -1.301288 0.445935 5 6 0 1.183603 -0.263620 0.760001 6 1 0 -0.033581 1.272930 1.522530 7 1 0 2.113582 0.198394 1.031032 8 1 0 1.253882 -1.297185 0.482379 9 6 0 -1.165374 0.384632 -1.424673 10 6 0 0.085802 -0.090957 -1.804850 11 1 0 -2.051912 -0.101176 -1.789677 12 1 0 -1.285387 1.425183 -1.192619 13 6 0 1.243967 0.477693 -1.332897 14 1 0 0.140553 -1.091260 -2.197818 15 1 0 2.207677 0.054834 -1.543593 16 1 0 1.256373 1.510469 -1.043782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391394 0.000000 3 H 1.074810 2.137768 0.000000 4 H 1.072781 2.133954 1.809956 0.000000 5 C 2.413266 1.373817 3.377634 2.704734 0.000000 6 H 2.115935 1.076114 2.439391 3.061889 2.103325 7 H 3.390977 2.142417 4.269022 3.768993 1.073208 8 H 2.698789 2.124872 3.755862 2.548484 1.072506 9 C 2.199999 2.811572 2.602756 2.521533 3.272724 10 C 2.814883 2.970929 3.582833 2.904430 2.795253 11 H 2.607040 3.583477 2.783470 2.648046 4.122597 12 H 2.516591 2.895638 2.637718 3.180972 3.572211 13 C 3.270830 2.789626 4.118152 3.573795 2.221128 14 H 3.293480 3.609363 4.124060 3.015369 3.243707 15 H 4.103957 3.499108 5.039902 4.249870 2.541001 16 H 3.501803 2.823008 4.175184 4.078156 2.531071 6 7 8 9 10 6 H 0.000000 7 H 2.450818 0.000000 8 H 3.056954 1.810210 0.000000 9 C 3.279639 4.100820 3.509723 0.000000 10 C 3.598041 3.498263 2.837396 1.391459 0.000000 11 H 4.114917 5.039592 4.185804 1.074796 2.137792 12 H 2.993699 4.242950 4.082254 1.072846 2.133932 13 C 3.227691 2.534245 2.538803 2.412883 1.373845 14 H 4.411429 3.997690 2.909530 2.116944 1.076116 15 H 3.988497 2.580341 2.615769 3.391221 2.142864 16 H 2.882076 2.600231 3.195637 2.697674 2.124624 11 12 13 14 15 11 H 0.000000 12 H 1.809367 0.000000 13 C 3.377359 2.704634 0.000000 14 H 2.440030 3.062060 2.104097 0.000000 15 H 4.269543 3.768625 1.073285 2.452456 0.000000 16 H 3.754798 2.547542 1.072551 3.057097 1.809327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073808 -1.216052 0.227535 2 6 0 -1.451916 0.011192 -0.308080 3 1 0 -1.357933 -2.124208 -0.272207 4 1 0 -0.935467 -1.308546 1.287330 5 6 0 -1.079873 1.196678 0.278080 6 1 0 -1.742343 0.033118 -1.344030 7 1 0 -1.280201 2.143242 -0.186312 8 1 0 -0.891887 1.239153 1.333128 9 6 0 1.078869 -1.210847 -0.226287 10 6 0 1.454733 0.018372 0.306542 11 1 0 1.372032 -2.117522 0.270888 12 1 0 0.935315 -1.304395 -1.285361 13 6 0 1.070824 1.201495 -0.276799 14 1 0 1.759996 0.042136 1.338179 15 1 0 1.273598 2.149976 0.182772 16 1 0 0.873906 1.242009 -1.330339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594397 3.6381722 2.3228086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4624953580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000007 -0.003104 0.001081 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724521. 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(RHF) = -231.613384327 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001215091 0.004308129 -0.014530331 2 6 -0.000309401 0.003114080 -0.008368135 3 1 0.000194279 -0.000232909 -0.000421939 4 1 0.000026833 -0.000682860 0.000420491 5 6 0.000732667 0.003785566 -0.008563147 6 1 -0.000169165 -0.001042820 0.003309587 7 1 -0.000938680 -0.000280584 0.004824033 8 1 -0.000122594 -0.000320289 -0.000171331 9 6 0.000302919 -0.004086169 0.014489171 10 6 -0.000733857 -0.003265502 0.008225762 11 1 0.000128621 0.000122001 0.000518443 12 1 0.000077360 0.000636523 -0.000457911 13 6 0.000463304 -0.003419459 0.008260462 14 1 0.000001210 0.000990290 -0.002904949 15 1 -0.000686736 0.000059349 -0.004630666 16 1 -0.000181853 0.000314653 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.014530331 RMS 0.004219659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013635885 RMS 0.001597907 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 5 6 DE= -1.73D-03 DEPred=-1.24D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.4000D+00 8.3321D-01 Trust test= 1.39D+00 RLast= 2.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00805 0.01361 0.01821 0.03232 0.03534 Eigenvalues --- 0.03672 0.03822 0.04008 0.04108 0.04259 Eigenvalues --- 0.04483 0.05311 0.05633 0.05649 0.05959 Eigenvalues --- 0.06802 0.06893 0.07239 0.07829 0.07946 Eigenvalues --- 0.08002 0.08750 0.09390 0.09964 0.15570 Eigenvalues --- 0.18131 0.33376 0.33572 0.36526 0.36633 Eigenvalues --- 0.36725 0.36731 0.36731 0.36930 0.36950 Eigenvalues --- 0.37519 0.40235 0.43232 0.44525 0.62813 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.60111979D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.90019 -0.90019 Iteration 1 RMS(Cart)= 0.02032727 RMS(Int)= 0.00075327 Iteration 2 RMS(Cart)= 0.00052892 RMS(Int)= 0.00033278 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033278 Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001437 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001527 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 -0.00034 0.00550 -0.00578 -0.00027 2.62908 R2 2.03110 -0.00038 0.00164 -0.00268 -0.00104 2.03006 R3 2.02726 0.00057 -0.00102 0.00352 0.00250 2.02976 R4 4.15740 -0.01364 0.00000 0.00000 0.00000 4.15740 R5 2.59614 -0.00021 0.00459 -0.00252 0.00219 2.59833 R6 2.03356 0.00019 -0.00484 0.00423 -0.00062 2.03294 R7 5.61424 -0.00682 0.03350 -0.03636 -0.00297 5.61127 R8 2.02807 -0.00020 0.00130 -0.00122 0.00022 2.02829 R9 2.02674 0.00034 -0.00288 0.00346 0.00058 2.02732 R10 4.19732 -0.00524 0.00001 0.00000 0.00000 4.19732 R11 4.87614 0.00141 0.12752 0.07909 0.20627 5.08241 R12 2.62948 -0.00029 0.00571 -0.00586 -0.00017 2.62930 R13 2.03107 -0.00034 0.00147 -0.00234 -0.00087 2.03020 R14 2.02738 0.00051 -0.00081 0.00308 0.00227 2.02966 R15 2.59619 -0.00019 0.00446 -0.00230 0.00224 2.59843 R16 2.03357 0.00014 -0.00437 0.00361 -0.00075 2.03281 R17 2.02821 -0.00026 0.00100 -0.00088 0.00015 2.02837 R18 2.02683 0.00030 -0.00267 0.00312 0.00045 2.02727 A1 2.08799 -0.00047 0.01217 -0.00630 0.00558 2.09357 A2 2.08447 0.00023 -0.01574 0.00949 -0.00625 2.07822 A3 1.75627 0.00114 0.00764 -0.01156 -0.00404 1.75223 A4 2.00487 0.00006 -0.00871 0.00344 -0.00544 1.99943 A5 1.73630 -0.00065 0.01336 -0.00484 0.00835 1.74465 A6 1.64868 -0.00015 0.00434 0.00370 0.00815 1.65683 A7 2.12149 -0.00082 0.00289 -0.00155 0.00113 2.12262 A8 2.05092 0.00050 0.00522 0.00566 0.00995 2.06087 A9 1.22029 -0.00149 -0.00565 0.00213 -0.00354 1.21674 A10 2.05584 0.00049 0.00220 0.00684 0.00770 2.06354 A11 1.20756 0.00007 -0.00371 0.00663 0.00292 1.21048 A12 2.05235 0.00185 0.04350 0.01881 0.06203 2.11438 A13 2.12458 -0.00076 -0.00097 -0.00986 -0.01261 2.11198 A14 2.09597 0.00018 -0.01013 0.00527 -0.00478 2.09119 A15 1.72896 -0.00043 0.01162 -0.00555 0.00593 1.73489 A16 2.00805 0.00029 0.00063 0.00086 0.00141 2.00946 A17 1.64159 0.00161 0.03599 0.01846 0.05491 1.69650 A18 1.64682 -0.00030 -0.01611 -0.00176 -0.01794 1.62887 A19 1.32396 -0.00169 -0.02846 -0.02130 -0.04998 1.27398 A20 1.75932 0.00105 0.00597 -0.01172 -0.00583 1.75349 A21 1.74110 -0.00072 0.01112 -0.00621 0.00483 1.74592 A22 1.64336 -0.00003 0.00769 0.00412 0.01189 1.65525 A23 2.08795 -0.00045 0.01043 -0.00528 0.00492 2.09287 A24 2.08425 0.00022 -0.01445 0.00869 -0.00576 2.07849 A25 2.00378 0.00007 -0.00806 0.00381 -0.00444 1.99934 A26 1.21788 -0.00143 -0.00440 0.00226 -0.00218 1.21570 A27 1.20343 0.00019 -0.00140 0.00762 0.00613 1.20957 A28 2.06680 0.00163 0.03864 0.01526 0.05368 2.12048 A29 2.12080 -0.00071 0.00213 -0.00030 0.00163 2.12243 A30 2.05244 0.00043 0.00547 0.00428 0.00892 2.06136 A31 2.05704 0.00042 0.00268 0.00582 0.00720 2.06424 A32 1.73416 -0.00059 0.00880 -0.00691 0.00185 1.73601 A33 1.64876 0.00156 0.03327 0.01688 0.05059 1.69935 A34 1.63854 -0.00015 -0.01133 -0.00034 -0.01182 1.62672 A35 2.12519 -0.00077 -0.00220 -0.00959 -0.01317 2.11203 A36 2.09545 0.00017 -0.00935 0.00491 -0.00438 2.09107 A37 2.00634 0.00033 0.00120 0.00150 0.00241 2.00875 A38 1.31756 -0.00162 -0.02574 -0.01993 -0.04605 1.27151 D1 -3.11065 0.00006 -0.00847 -0.00826 -0.01677 -3.12742 D2 -0.32688 0.00070 0.02269 0.02755 0.05028 -0.27660 D3 -2.27196 -0.00070 -0.02363 0.00623 -0.01746 -2.28942 D4 0.53323 0.00044 0.02203 -0.02386 -0.00189 0.53134 D5 -2.96618 0.00108 0.05319 0.01195 0.06516 -2.90102 D6 1.37193 -0.00031 0.00687 -0.00937 -0.00259 1.36934 D7 -1.23561 -0.00016 0.01682 -0.02405 -0.00720 -1.24281 D8 1.54816 0.00049 0.04798 0.01176 0.05985 1.60801 D9 -0.39692 -0.00091 0.00166 -0.00957 -0.00790 -0.40481 D10 0.90948 0.00092 -0.00137 0.02199 0.02070 0.93018 D11 3.05490 0.00055 0.01526 0.01039 0.02567 3.08057 D12 -1.20260 0.00050 0.01043 0.01421 0.02470 -1.17790 D13 3.05235 0.00058 0.01809 0.00998 0.02812 3.08047 D14 -1.08541 0.00020 0.03472 -0.00163 0.03309 -1.05232 D15 0.94027 0.00015 0.02989 0.00220 0.03212 0.97239 D16 -1.20363 0.00049 0.01227 0.01352 0.02586 -1.17777 D17 0.94179 0.00012 0.02890 0.00192 0.03083 0.97262 D18 2.96748 0.00007 0.02407 0.00575 0.02986 2.99734 D19 3.02698 0.00067 0.02849 0.02849 0.05682 3.08380 D20 -0.48080 -0.00021 -0.00752 0.01668 0.00918 -0.47162 D21 1.27231 -0.00078 -0.02213 0.01257 -0.00971 1.26260 D22 0.24417 0.00002 -0.00341 -0.00718 -0.01077 0.23340 D23 3.01958 -0.00086 -0.03941 -0.01899 -0.05841 2.96117 D24 -1.51050 -0.00143 -0.05402 -0.02309 -0.07730 -1.58779 D25 2.18297 0.00208 0.04456 0.01581 0.06022 2.24319 D26 -1.32480 0.00120 0.00856 0.00400 0.01258 -1.31222 D27 0.42831 0.00062 -0.00605 -0.00011 -0.00631 0.42200 D28 0.69473 -0.00057 -0.00496 0.02198 0.01717 0.71190 D29 3.09650 -0.00038 0.00367 0.01197 0.01571 3.11221 D30 -1.24647 -0.00014 -0.00199 0.01889 0.01706 -1.22940 D31 3.09120 -0.00039 0.00792 0.01142 0.01941 3.11061 D32 -0.79021 -0.00019 0.01655 0.00141 0.01795 -0.77226 D33 1.15001 0.00004 0.01089 0.00832 0.01930 1.16931 D34 -1.24846 -0.00017 -0.00019 0.01816 0.01811 -1.23034 D35 1.15331 0.00002 0.00844 0.00815 0.01666 1.16997 D36 3.09353 0.00026 0.00278 0.01506 0.01801 3.11154 D37 -2.16217 -0.00052 -0.02848 -0.00398 -0.03254 -2.19470 D38 1.32844 0.00033 0.00770 0.00626 0.01406 1.34250 D39 -0.35981 -0.00015 0.00836 -0.00074 0.00729 -0.35253 D40 -1.01766 -0.00026 0.01463 0.00720 0.02199 -0.99566 D41 3.11472 0.00027 0.00772 0.01431 0.02180 3.13651 D42 1.10002 -0.00022 0.00398 0.01093 0.01508 1.11510 D43 3.11810 0.00023 0.00606 0.01404 0.01956 3.13766 D44 0.96729 0.00075 -0.00085 0.02114 0.01937 0.98665 D45 -1.04741 0.00026 -0.00459 0.01777 0.01265 -1.03476 D46 1.10153 -0.00022 0.00271 0.01118 0.01398 1.11552 D47 -1.04928 0.00030 -0.00419 0.01829 0.01379 -1.03549 D48 -3.06398 -0.00019 -0.00793 0.01491 0.00707 -3.05691 D49 0.84924 -0.00047 -0.02091 0.00710 -0.01348 0.83576 D50 -0.39751 -0.00089 0.00200 -0.00954 -0.00753 -0.40504 D51 -1.22764 -0.00026 0.01151 -0.02454 -0.01296 -1.24059 D52 1.56281 0.00030 0.04329 0.00805 0.05145 1.61426 D53 -2.28036 -0.00054 -0.01911 0.00775 -0.01141 -2.29177 D54 -3.11048 0.00009 -0.00960 -0.00725 -0.01684 -3.12732 D55 -0.32003 0.00066 0.02217 0.02534 0.04756 -0.27247 D56 1.36681 -0.00022 0.01053 -0.00917 0.00127 1.36808 D57 0.53669 0.00041 0.02004 -0.02417 -0.00415 0.53253 D58 -2.95605 0.00098 0.05182 0.00842 0.06025 -2.89580 D59 0.42941 0.00059 -0.00662 -0.00045 -0.00719 0.42222 D60 2.19636 0.00187 0.03874 0.01263 0.05127 2.24763 D61 -1.31696 0.00109 0.00389 0.00289 0.00685 -1.31011 D62 1.26552 -0.00071 -0.01746 0.01240 -0.00520 1.26032 D63 3.03247 0.00057 0.02790 0.02549 0.05325 3.08572 D64 -0.48085 -0.00021 -0.00695 0.01574 0.00883 -0.47202 D65 -1.52404 -0.00128 -0.04991 -0.01997 -0.07004 -1.59408 D66 0.24291 0.00000 -0.00454 -0.00689 -0.01158 0.23133 D67 3.01278 -0.00078 -0.03939 -0.01663 -0.05600 2.95677 D68 -0.36060 -0.00016 0.00843 -0.00060 0.00768 -0.35293 D69 -2.17402 -0.00031 -0.02328 -0.00118 -0.02433 -2.19835 D70 1.32167 0.00045 0.01177 0.00727 0.01928 1.34095 Item Value Threshold Converged? Maximum Force 0.003054 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.103530 0.001800 NO RMS Displacement 0.020482 0.001200 NO Predicted change in Energy=-9.278566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227191 -0.256356 0.678433 2 6 0 -0.029269 0.279265 1.140675 3 1 0 -2.161409 0.181102 0.978273 4 1 0 -1.277373 -1.305358 0.453108 5 6 0 1.186109 -0.243073 0.765736 6 1 0 -0.048347 1.264254 1.572820 7 1 0 2.105040 0.209854 1.085818 8 1 0 1.259871 -1.276951 0.488998 9 6 0 -1.163854 0.385950 -1.424762 10 6 0 0.082273 -0.105037 -1.801594 11 1 0 -2.057913 -0.083887 -1.790974 12 1 0 -1.267843 1.431757 -1.203282 13 6 0 1.248510 0.458959 -1.340604 14 1 0 0.129111 -1.086814 -2.238731 15 1 0 2.203617 0.041399 -1.596586 16 1 0 1.265285 1.493832 -1.058421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 H 1.074261 2.140569 0.000000 4 H 1.074101 2.131089 1.807452 0.000000 5 C 2.414915 1.374976 3.380973 2.700912 0.000000 6 H 2.121758 1.075786 2.447802 3.060582 2.108863 7 H 3.389260 2.136142 4.267902 3.759908 1.073327 8 H 2.694991 2.123293 3.751062 2.537657 1.072812 9 C 2.200000 2.807158 2.609915 2.529784 3.273573 10 C 2.808581 2.969356 3.583803 2.893629 2.797980 11 H 2.611095 3.583552 2.783821 2.671543 4.133495 12 H 2.528285 2.890750 2.668666 3.199299 3.564262 13 C 3.273726 2.796740 4.133031 3.565151 2.221128 14 H 3.322508 3.648512 4.147675 3.044989 3.294839 15 H 4.127325 3.540474 5.069800 4.258203 2.587820 16 H 3.506032 2.826140 4.196858 4.072505 2.520051 6 7 8 9 10 6 H 0.000000 7 H 2.446632 0.000000 8 H 3.056767 1.811379 0.000000 9 C 3.316816 4.125493 3.507444 0.000000 10 C 3.643993 3.539476 2.829653 1.391367 0.000000 11 H 4.143784 5.068767 4.198734 1.074336 2.140316 12 H 3.036769 4.255510 4.073113 1.074048 2.131320 13 C 3.289130 2.585193 2.522094 2.414936 1.375032 14 H 4.481845 4.079004 2.958932 2.122107 1.075718 15 H 4.075764 2.689495 2.641660 3.389411 2.136252 16 H 2.949875 2.636579 3.173606 2.694871 2.123254 11 12 13 14 15 11 H 0.000000 12 H 1.807421 0.000000 13 C 3.380820 2.701337 0.000000 14 H 2.447329 3.060528 2.109289 0.000000 15 H 4.267800 3.760162 1.073365 2.447201 0.000000 16 H 3.750930 2.538026 1.072787 3.056756 1.810981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074824 -1.211879 0.238411 2 6 0 -1.452355 0.011288 -0.306483 3 1 0 -1.371719 -2.126730 -0.240065 4 1 0 -0.933755 -1.288889 1.300420 5 6 0 -1.077550 1.202851 0.268198 6 1 0 -1.806867 0.025390 -1.322081 7 1 0 -1.329500 2.140658 -0.189044 8 1 0 -0.879803 1.248106 1.321656 9 6 0 1.072940 -1.212783 -0.238148 10 6 0 1.453133 0.009997 0.306061 11 1 0 1.370393 -2.127699 0.240023 12 1 0 0.930135 -1.290014 -1.299855 13 6 0 1.077967 1.201967 -0.267673 14 1 0 1.813827 0.023510 1.319416 15 1 0 1.333433 2.139624 0.188013 16 1 0 0.877993 1.247391 -1.320678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623232 3.6241329 2.3149131 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2409111588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000054 -0.002373 0.001533 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724491. 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(RHF) = -231.614509859 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002217763 0.003527477 -0.014464005 2 6 -0.001162202 0.000507514 -0.003859817 3 1 0.000172962 0.000658532 -0.000184960 4 1 0.000035402 0.000613110 -0.000915889 5 6 -0.000319738 0.001932162 -0.007202072 6 1 -0.000157882 -0.000005203 0.000343512 7 1 -0.000260609 0.000227671 0.001788362 8 1 0.000253442 0.000132204 -0.000163772 9 6 0.001292750 -0.003604520 0.014463257 10 6 -0.001450074 -0.000352842 0.003684178 11 1 0.000185405 -0.000608792 0.000236639 12 1 0.000011368 -0.000592057 0.000929159 13 6 -0.000761407 -0.001903958 0.007019390 14 1 -0.000123647 -0.000112309 -0.000150014 15 1 -0.000147935 -0.000311748 -0.001715246 16 1 0.000214402 -0.000107240 0.000191277 ------------------------------------------------------------------- Cartesian Forces: Max 0.014464005 RMS 0.003541631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014052075 RMS 0.001557823 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 6 7 DE= -1.13D-03 DEPred=-9.28D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0696D+00 Trust test= 1.21D+00 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00727 0.01294 0.01822 0.03229 0.03374 Eigenvalues --- 0.03504 0.03592 0.03987 0.04080 0.04268 Eigenvalues --- 0.04524 0.05282 0.05581 0.05754 0.05992 Eigenvalues --- 0.06623 0.06816 0.07223 0.07704 0.07900 Eigenvalues --- 0.07957 0.08904 0.09436 0.09953 0.15718 Eigenvalues --- 0.18067 0.32998 0.33811 0.36526 0.36664 Eigenvalues --- 0.36731 0.36731 0.36761 0.36931 0.36950 Eigenvalues --- 0.37558 0.40212 0.43321 0.44470 0.62751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.43536276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62879 -1.11207 0.48328 Iteration 1 RMS(Cart)= 0.01001984 RMS(Int)= 0.00014150 Iteration 2 RMS(Cart)= 0.00009046 RMS(Int)= 0.00011407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011407 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00001378 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00001720 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001828 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 -0.00134 -0.00312 -0.00268 -0.00577 2.62331 R2 2.03006 0.00007 -0.00153 0.00200 0.00047 2.03053 R3 2.02976 -0.00041 0.00212 -0.00383 -0.00172 2.02804 R4 4.15740 -0.01405 0.00000 0.00000 0.00000 4.15740 R5 2.59833 -0.00020 -0.00109 0.00108 -0.00008 2.59825 R6 2.03294 0.00014 0.00221 -0.00260 -0.00039 2.03255 R7 5.61127 -0.00633 -0.01986 -0.01219 -0.03188 5.57939 R8 2.02829 0.00033 -0.00056 0.00176 0.00123 2.02952 R9 2.02732 -0.00007 0.00191 -0.00264 -0.00073 2.02659 R10 4.19732 -0.00476 -0.00001 0.00000 -0.00001 4.19731 R11 5.08241 -0.00022 0.06124 0.02123 0.08262 5.16503 R12 2.62930 -0.00139 -0.00318 -0.00280 -0.00593 2.62337 R13 2.03020 0.00003 -0.00134 0.00163 0.00030 2.03050 R14 2.02966 -0.00039 0.00186 -0.00347 -0.00160 2.02805 R15 2.59843 -0.00023 -0.00098 0.00088 -0.00016 2.59827 R16 2.03281 0.00016 0.00187 -0.00208 -0.00021 2.03260 R17 2.02837 0.00033 -0.00044 0.00159 0.00120 2.02956 R18 2.02727 -0.00005 0.00172 -0.00235 -0.00063 2.02664 A1 2.09357 -0.00073 -0.00303 0.00196 -0.00093 2.09264 A2 2.07822 0.00050 0.00452 0.00116 0.00566 2.08387 A3 1.75223 0.00146 -0.00664 -0.00297 -0.00965 1.74258 A4 1.99943 0.00034 0.00125 0.00274 0.00404 2.00347 A5 1.74465 -0.00087 -0.00192 -0.00280 -0.00453 1.74012 A6 1.65683 -0.00086 0.00279 -0.00613 -0.00337 1.65347 A7 2.12262 -0.00093 -0.00084 0.00514 0.00416 2.12678 A8 2.06087 0.00039 0.00345 -0.00281 0.00064 2.06151 A9 1.21674 -0.00173 0.00080 0.00105 0.00172 1.21846 A10 2.06354 0.00040 0.00366 -0.00166 0.00182 2.06536 A11 1.21048 0.00012 0.00383 0.00414 0.00792 1.21840 A12 2.11438 0.00097 0.01565 -0.00082 0.01480 2.12917 A13 2.11198 -0.00055 -0.00740 0.00038 -0.00643 2.10555 A14 2.09119 0.00033 0.00243 -0.00061 0.00179 2.09297 A15 1.73489 -0.00050 -0.00251 -0.00029 -0.00273 1.73216 A16 2.00946 0.00009 0.00054 -0.00075 -0.00027 2.00919 A17 1.69650 0.00103 0.01521 0.00403 0.01931 1.71581 A18 1.62887 -0.00015 -0.00263 -0.00130 -0.00401 1.62487 A19 1.27398 -0.00115 -0.01615 -0.00631 -0.02243 1.25155 A20 1.75349 0.00141 -0.00687 -0.00327 -0.01021 1.74327 A21 1.74592 -0.00088 -0.00294 -0.00280 -0.00561 1.74031 A22 1.65525 -0.00082 0.00335 -0.00585 -0.00252 1.65274 A23 2.09287 -0.00069 -0.00250 0.00174 -0.00070 2.09217 A24 2.07849 0.00048 0.00414 0.00154 0.00567 2.08416 A25 1.99934 0.00033 0.00154 0.00262 0.00422 2.00356 A26 1.21570 -0.00168 0.00099 0.00131 0.00221 1.21791 A27 1.20957 0.00014 0.00461 0.00419 0.00880 1.21836 A28 2.12048 0.00088 0.01301 -0.00205 0.01094 2.13141 A29 2.12243 -0.00087 -0.00012 0.00454 0.00428 2.12671 A30 2.06136 0.00036 0.00267 -0.00238 0.00034 2.06170 A31 2.06424 0.00036 0.00308 -0.00161 0.00139 2.06562 A32 1.73601 -0.00051 -0.00356 -0.00027 -0.00381 1.73220 A33 1.69935 0.00098 0.01395 0.00355 0.01753 1.71688 A34 1.62672 -0.00012 -0.00135 -0.00114 -0.00254 1.62418 A35 2.11203 -0.00056 -0.00710 -0.00026 -0.00686 2.10517 A36 2.09107 0.00032 0.00227 -0.00019 0.00208 2.09316 A37 2.00875 0.00011 0.00087 -0.00041 0.00046 2.00921 A38 1.27151 -0.00110 -0.01514 -0.00584 -0.02088 1.25063 D1 -3.12742 0.00048 -0.00600 0.00043 -0.00552 -3.13294 D2 -0.27660 -0.00003 0.01944 0.00271 0.02213 -0.25447 D3 -2.28942 -0.00036 0.00171 0.00278 0.00459 -2.28483 D4 0.53134 0.00014 -0.01302 -0.01289 -0.02590 0.50544 D5 -2.90102 -0.00037 0.01241 -0.01062 0.00175 -2.89928 D6 1.36934 -0.00069 -0.00531 -0.01055 -0.01579 1.35355 D7 -1.24281 0.00012 -0.01356 -0.00420 -0.01772 -1.26054 D8 1.60801 -0.00039 0.01187 -0.00192 0.00992 1.61793 D9 -0.40481 -0.00072 -0.00586 -0.00185 -0.00762 -0.41243 D10 0.93018 0.00093 0.01375 0.00403 0.01771 0.94788 D11 3.08057 0.00037 0.00795 0.00386 0.01181 3.09238 D12 -1.17790 0.00036 0.00994 0.00467 0.01457 -1.16333 D13 3.08047 0.00034 0.00797 0.00421 0.01213 3.09260 D14 -1.05232 -0.00022 0.00217 0.00404 0.00623 -1.04609 D15 0.97239 -0.00023 0.00415 0.00485 0.00899 0.98138 D16 -1.17777 0.00033 0.00967 0.00507 0.01469 -1.16308 D17 0.97262 -0.00023 0.00387 0.00491 0.00879 0.98142 D18 2.99734 -0.00024 0.00586 0.00571 0.01155 3.00889 D19 3.08380 -0.00029 0.02044 0.00285 0.02326 3.10706 D20 -0.47162 -0.00064 0.00981 -0.00008 0.00974 -0.46188 D21 1.26260 -0.00103 0.00577 -0.00196 0.00381 1.26642 D22 0.23340 0.00022 -0.00494 0.00076 -0.00426 0.22915 D23 2.96117 -0.00012 -0.01557 -0.00218 -0.01777 2.94340 D24 -1.58779 -0.00051 -0.01960 -0.00405 -0.02370 -1.61149 D25 2.24319 0.00131 0.01394 0.00181 0.01573 2.25892 D26 -1.31222 0.00097 0.00331 -0.00113 0.00222 -1.31001 D27 0.42200 0.00058 -0.00072 -0.00300 -0.00371 0.41828 D28 0.71190 -0.00071 0.01346 0.00470 0.01825 0.73014 D29 3.11221 -0.00048 0.00791 0.00593 0.01389 3.12610 D30 -1.22940 -0.00013 0.01180 0.00651 0.01839 -1.21101 D31 3.11061 -0.00050 0.00795 0.00710 0.01504 3.12565 D32 -0.77226 -0.00027 0.00240 0.00833 0.01068 -0.76158 D33 1.16931 0.00008 0.00629 0.00891 0.01519 1.18449 D34 -1.23034 -0.00013 0.01149 0.00735 0.01892 -1.21143 D35 1.16997 0.00010 0.00594 0.00859 0.01456 1.18453 D36 3.11154 0.00044 0.00983 0.00916 0.01906 3.13060 D37 -2.19470 -0.00020 -0.00517 -0.00408 -0.00886 -2.20356 D38 1.34250 0.00006 0.00470 -0.00129 0.00349 1.34599 D39 -0.35253 -0.00029 0.00009 -0.00166 -0.00143 -0.35395 D40 -0.99566 -0.00033 0.00597 0.01184 0.01760 -0.97807 D41 3.13651 0.00011 0.00956 0.01118 0.02080 -3.12587 D42 1.11510 -0.00011 0.00734 0.01135 0.01855 1.13364 D43 3.13766 0.00009 0.00905 0.01039 0.01957 -3.12595 D44 0.98665 0.00053 0.01263 0.00973 0.02278 1.00943 D45 -1.03476 0.00032 0.01042 0.00989 0.02052 -1.01424 D46 1.11552 -0.00011 0.00734 0.01087 0.01808 1.13360 D47 -1.03549 0.00033 0.01092 0.01021 0.02128 -1.01421 D48 -3.05691 0.00012 0.00870 0.01037 0.01903 -3.03788 D49 0.83576 -0.00033 0.00275 0.00555 0.00817 0.84394 D50 -0.40504 -0.00072 -0.00581 -0.00181 -0.00752 -0.41256 D51 -1.24059 0.00010 -0.01433 -0.00515 -0.01945 -1.26004 D52 1.61426 -0.00046 0.00911 -0.00324 0.00585 1.62011 D53 -2.29177 -0.00032 0.00308 0.00311 0.00629 -2.28548 D54 -3.12732 0.00049 -0.00543 -0.00024 -0.00564 -3.13297 D55 -0.27247 -0.00007 0.01800 0.00168 0.01965 -0.25282 D56 1.36808 -0.00068 -0.00486 -0.01024 -0.01503 1.35306 D57 0.53253 0.00014 -0.01337 -0.01359 -0.02696 0.50558 D58 -2.89580 -0.00043 0.01006 -0.01167 -0.00166 -2.89746 D59 0.42222 0.00058 -0.00096 -0.00297 -0.00393 0.41829 D60 2.24763 0.00124 0.01144 0.00106 0.01250 2.26012 D61 -1.31011 0.00095 0.00222 -0.00141 0.00085 -1.30927 D62 1.26032 -0.00099 0.00610 -0.00083 0.00526 1.26558 D63 3.08572 -0.00033 0.01850 0.00321 0.02169 3.10741 D64 -0.47202 -0.00062 0.00928 0.00073 0.01004 -0.46198 D65 -1.59408 -0.00043 -0.01725 -0.00263 -0.01992 -1.61400 D66 0.23133 0.00024 -0.00485 0.00141 -0.00350 0.22783 D67 2.95677 -0.00006 -0.01406 -0.00106 -0.01515 2.94163 D68 -0.35293 -0.00028 0.00030 -0.00163 -0.00119 -0.35411 D69 -2.19835 -0.00015 -0.00280 -0.00356 -0.00600 -2.20435 D70 1.34095 0.00008 0.00580 -0.00125 0.00464 1.34559 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.039865 0.001800 NO RMS Displacement 0.010036 0.001200 NO Predicted change in Energy=-1.418271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225251 -0.264052 0.675781 2 6 0 -0.033333 0.282335 1.131724 3 1 0 -2.161980 0.169991 0.973632 4 1 0 -1.268892 -1.309968 0.439356 5 6 0 1.187810 -0.234383 0.768056 6 1 0 -0.061622 1.261869 1.575104 7 1 0 2.098525 0.223001 1.106914 8 1 0 1.271509 -1.268313 0.495886 9 6 0 -1.162265 0.394039 -1.422540 10 6 0 0.077797 -0.108373 -1.792685 11 1 0 -2.059097 -0.073003 -1.785997 12 1 0 -1.260363 1.437231 -1.190408 13 6 0 1.250767 0.451116 -1.343698 14 1 0 0.116156 -1.086755 -2.237915 15 1 0 2.198879 0.027299 -1.617440 16 1 0 1.277977 1.486864 -1.066864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388198 0.000000 3 H 1.074508 2.137464 0.000000 4 H 1.073192 2.131058 1.809236 0.000000 5 C 2.415007 1.374934 3.380366 2.701909 0.000000 6 H 2.119257 1.075580 2.442431 3.059701 2.109781 7 H 3.386825 2.132827 4.262918 3.759670 1.073977 8 H 2.697168 2.124008 3.753106 2.541371 1.072424 9 C 2.200001 2.794859 2.606006 2.526196 3.273604 10 C 2.795621 2.952486 3.570237 2.870437 2.793815 11 H 2.606175 3.569745 2.772216 2.665840 4.134203 12 H 2.525521 2.869092 2.664935 3.194261 3.552947 13 C 3.274206 2.793764 4.134717 3.553784 2.221121 14 H 3.311471 3.640223 4.133201 3.022576 3.303157 15 H 4.131394 3.550453 5.074555 4.247838 2.604099 16 H 3.516912 2.829172 4.210829 4.071549 2.517490 6 7 8 9 10 6 H 0.000000 7 H 2.442270 0.000000 8 H 3.056758 1.811444 0.000000 9 C 3.309141 4.130393 3.516679 0.000000 10 C 3.638544 3.549763 2.829835 1.388229 0.000000 11 H 4.131439 5.073694 4.210545 1.074493 2.137197 12 H 3.019237 4.246666 4.071110 1.073199 2.131268 13 C 3.301377 2.603119 2.518122 2.414995 1.374945 14 H 4.481825 4.102819 2.973462 2.119422 1.075608 15 H 4.101995 2.733217 2.646653 3.386706 2.132629 16 H 2.970714 2.644987 3.167528 2.697324 2.124154 11 12 13 14 15 11 H 0.000000 12 H 1.809284 0.000000 13 C 3.380166 2.702165 0.000000 14 H 2.442059 3.059834 2.109979 0.000000 15 H 4.262491 3.759870 1.073998 2.442097 0.000000 16 H 3.753185 2.541830 1.072452 3.056911 1.811498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073367 -1.209436 0.247232 2 6 0 -1.443725 0.007949 -0.307658 3 1 0 -1.369563 -2.126726 -0.227547 4 1 0 -0.919948 -1.280405 1.307029 5 6 0 -1.078341 1.205530 0.260439 6 1 0 -1.810997 0.013429 -1.318575 7 1 0 -1.348762 2.136069 -0.202591 8 1 0 -0.883911 1.260702 1.313647 9 6 0 1.070353 -1.211473 -0.247197 10 6 0 1.443958 0.005032 0.307524 11 1 0 1.365029 -2.129212 0.227626 12 1 0 0.916027 -1.282330 -1.306876 13 6 0 1.080877 1.203464 -0.260287 14 1 0 1.813516 0.009566 1.317643 15 1 0 1.354238 2.133193 0.202692 16 1 0 0.885833 1.259312 -1.313373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625147 3.6384408 2.3209487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4406462747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000012 0.000298 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724506. 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(RHF) = -231.614731610 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176390 0.005042149 -0.014561826 2 6 -0.001193422 -0.000676308 -0.000091095 3 1 0.000218526 0.000179399 -0.000109125 4 1 0.000034793 0.000113817 -0.000606362 5 6 0.000666498 0.002314291 -0.007734832 6 1 -0.000021288 0.000388312 -0.000311413 7 1 -0.000291632 0.000175825 0.000597343 8 1 0.000138649 -0.000141147 -0.000036633 9 6 0.000288314 -0.005082743 0.014571550 10 6 -0.001258101 0.000743296 -0.000040642 11 1 0.000176405 -0.000145074 0.000125008 12 1 0.000012047 -0.000127697 0.000590288 13 6 0.000192081 -0.002332221 0.007735617 14 1 -0.000026808 -0.000396374 0.000407444 15 1 -0.000230318 -0.000172260 -0.000570921 16 1 0.000117867 0.000116737 0.000035600 ------------------------------------------------------------------- Cartesian Forces: Max 0.014571550 RMS 0.003578003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012928973 RMS 0.001416175 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 6 7 8 DE= -2.22D-04 DEPred=-1.42D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4000D+00 4.7540D-01 Trust test= 1.56D+00 RLast= 1.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00608 0.01428 0.01827 0.02752 0.03244 Eigenvalues --- 0.03470 0.03573 0.04079 0.04091 0.04307 Eigenvalues --- 0.04543 0.05251 0.05587 0.05686 0.05820 Eigenvalues --- 0.06586 0.06853 0.07233 0.07661 0.07900 Eigenvalues --- 0.07957 0.08904 0.09391 0.09974 0.15773 Eigenvalues --- 0.17963 0.32740 0.33879 0.36526 0.36625 Eigenvalues --- 0.36719 0.36731 0.36731 0.36932 0.36950 Eigenvalues --- 0.37600 0.40145 0.42734 0.44420 0.61487 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.87623838D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45292 -0.56084 0.12328 -0.01536 Iteration 1 RMS(Cart)= 0.00551960 RMS(Int)= 0.00003666 Iteration 2 RMS(Cart)= 0.00002131 RMS(Int)= 0.00002971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002971 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 -0.00048 -0.00249 -0.00128 -0.00377 2.61954 R2 2.03053 -0.00015 0.00035 -0.00077 -0.00042 2.03011 R3 2.02804 0.00002 -0.00106 0.00082 -0.00025 2.02779 R4 4.15740 -0.01293 0.00000 0.00000 0.00000 4.15740 R5 2.59825 0.00064 -0.00019 0.00161 0.00142 2.59967 R6 2.03255 0.00023 -0.00019 0.00078 0.00059 2.03314 R7 5.57939 -0.00493 -0.01355 0.00451 -0.00902 5.57037 R8 2.02952 0.00019 0.00055 -0.00057 -0.00001 2.02951 R9 2.02659 0.00016 -0.00044 0.00080 0.00036 2.02695 R10 4.19731 -0.00463 -0.00001 0.00000 0.00000 4.19731 R11 5.16503 -0.00103 0.01734 0.01289 0.03027 5.19530 R12 2.62337 -0.00049 -0.00257 -0.00126 -0.00383 2.61955 R13 2.03050 -0.00013 0.00025 -0.00062 -0.00037 2.03013 R14 2.02805 0.00000 -0.00098 0.00069 -0.00029 2.02776 R15 2.59827 0.00065 -0.00024 0.00168 0.00145 2.59972 R16 2.03260 0.00019 -0.00009 0.00060 0.00051 2.03311 R17 2.02956 0.00020 0.00054 -0.00057 -0.00002 2.02955 R18 2.02664 0.00012 -0.00038 0.00064 0.00026 2.02690 A1 2.09264 -0.00054 -0.00081 0.00011 -0.00075 2.09189 A2 2.08387 0.00029 0.00297 0.00039 0.00328 2.08716 A3 1.74258 0.00146 -0.00380 0.00089 -0.00292 1.73967 A4 2.00347 0.00023 0.00227 0.00043 0.00264 2.00611 A5 1.74012 -0.00076 -0.00273 -0.00009 -0.00284 1.73728 A6 1.65347 -0.00071 -0.00233 -0.00284 -0.00513 1.64833 A7 2.12678 -0.00078 0.00181 0.00026 0.00205 2.12883 A8 2.06151 0.00028 -0.00070 -0.00029 -0.00090 2.06061 A9 1.21846 -0.00165 0.00107 -0.00135 -0.00029 1.21817 A10 2.06536 0.00027 0.00003 -0.00064 -0.00050 2.06486 A11 1.21840 0.00000 0.00321 0.00014 0.00335 1.22175 A12 2.12917 0.00074 0.00075 -0.00079 -0.00003 2.12914 A13 2.10555 -0.00048 -0.00157 -0.00245 -0.00393 2.10162 A14 2.09297 0.00021 0.00115 0.00050 0.00166 2.09463 A15 1.73216 -0.00033 -0.00168 0.00178 0.00011 1.73227 A16 2.00919 0.00012 -0.00026 0.00049 0.00023 2.00942 A17 1.71581 0.00080 0.00343 0.00259 0.00599 1.72181 A18 1.62487 -0.00007 -0.00015 -0.00076 -0.00093 1.62394 A19 1.25155 -0.00093 -0.00525 -0.00410 -0.00934 1.24221 A20 1.74327 0.00142 -0.00389 0.00055 -0.00336 1.73992 A21 1.74031 -0.00074 -0.00287 -0.00012 -0.00301 1.73730 A22 1.65274 -0.00068 -0.00229 -0.00244 -0.00470 1.64804 A23 2.09217 -0.00050 -0.00067 0.00047 -0.00025 2.09192 A24 2.08416 0.00026 0.00294 0.00010 0.00296 2.08712 A25 2.00356 0.00022 0.00225 0.00035 0.00255 2.00611 A26 1.21791 -0.00160 0.00116 -0.00109 0.00006 1.21797 A27 1.21836 -0.00001 0.00330 0.00016 0.00346 1.22182 A28 2.13141 0.00071 -0.00018 -0.00143 -0.00161 2.12981 A29 2.12671 -0.00075 0.00180 0.00049 0.00226 2.12897 A30 2.06170 0.00026 -0.00072 -0.00047 -0.00110 2.06059 A31 2.06562 0.00026 -0.00010 -0.00080 -0.00079 2.06484 A32 1.73220 -0.00032 -0.00177 0.00174 -0.00004 1.73216 A33 1.71688 0.00077 0.00305 0.00224 0.00525 1.72213 A34 1.62418 -0.00006 -0.00007 -0.00039 -0.00047 1.62371 A35 2.10517 -0.00046 -0.00172 -0.00199 -0.00365 2.10152 A36 2.09316 0.00020 0.00126 0.00022 0.00148 2.09464 A37 2.00921 0.00012 -0.00003 0.00032 0.00031 2.00952 A38 1.25063 -0.00090 -0.00493 -0.00380 -0.00870 1.24193 D1 -3.13294 0.00058 -0.00083 0.00078 -0.00005 -3.13298 D2 -0.25447 -0.00038 0.00498 -0.00224 0.00273 -0.25174 D3 -2.28483 -0.00051 0.00356 -0.00082 0.00275 -2.28208 D4 0.50544 0.00056 -0.01115 -0.00140 -0.01257 0.49287 D5 -2.89928 -0.00040 -0.00533 -0.00443 -0.00980 -2.90907 D6 1.35355 -0.00053 -0.00676 -0.00301 -0.00977 1.34377 D7 -1.26054 0.00043 -0.00696 0.00130 -0.00565 -1.26619 D8 1.61793 -0.00053 -0.00115 -0.00173 -0.00288 1.61506 D9 -0.41243 -0.00066 -0.00257 -0.00031 -0.00285 -0.41528 D10 0.94788 0.00064 0.00576 0.00222 0.00793 0.95582 D11 3.09238 0.00032 0.00284 0.00285 0.00567 3.09805 D12 -1.16333 0.00026 0.00411 0.00262 0.00670 -1.15663 D13 3.09260 0.00029 0.00277 0.00259 0.00534 3.09793 D14 -1.04609 -0.00003 -0.00016 0.00322 0.00307 -1.04302 D15 0.98138 -0.00009 0.00112 0.00299 0.00411 0.98549 D16 -1.16308 0.00023 0.00407 0.00235 0.00640 -1.15668 D17 0.98142 -0.00009 0.00115 0.00298 0.00413 0.98555 D18 3.00889 -0.00015 0.00242 0.00276 0.00516 3.01406 D19 3.10706 -0.00058 0.00489 -0.00033 0.00456 3.11161 D20 -0.46188 -0.00094 0.00329 -0.00413 -0.00083 -0.46271 D21 1.26642 -0.00117 0.00240 -0.00382 -0.00144 1.26498 D22 0.22915 0.00038 -0.00082 0.00266 0.00183 0.23098 D23 2.94340 0.00003 -0.00242 -0.00115 -0.00356 2.93984 D24 -1.61149 -0.00021 -0.00332 -0.00084 -0.00417 -1.61566 D25 2.25892 0.00120 0.00139 0.00191 0.00328 2.26220 D26 -1.31001 0.00084 -0.00021 -0.00190 -0.00211 -1.31212 D27 0.41828 0.00060 -0.00111 -0.00159 -0.00272 0.41556 D28 0.73014 -0.00096 0.00633 0.00128 0.00761 0.73775 D29 3.12610 -0.00050 0.00466 0.00285 0.00751 3.13361 D30 -1.21101 -0.00031 0.00645 0.00220 0.00864 -1.20237 D31 3.12565 -0.00052 0.00485 0.00279 0.00765 3.13330 D32 -0.76158 -0.00006 0.00318 0.00436 0.00755 -0.75403 D33 1.18449 0.00013 0.00498 0.00371 0.00868 1.19318 D34 -1.21143 -0.00031 0.00661 0.00222 0.00883 -1.20260 D35 1.18453 0.00015 0.00494 0.00379 0.00873 1.19326 D36 3.13060 0.00034 0.00674 0.00314 0.00986 3.14047 D37 -2.20356 -0.00026 -0.00099 -0.00401 -0.00495 -2.20851 D38 1.34599 0.00005 0.00020 -0.00043 -0.00021 1.34578 D39 -0.35395 -0.00029 -0.00129 -0.00095 -0.00216 -0.35612 D40 -0.97807 -0.00026 0.00585 0.00457 0.01042 -0.96765 D41 -3.12587 0.00009 0.00720 0.00552 0.01274 -3.11313 D42 1.13364 -0.00012 0.00684 0.00498 0.01182 1.14547 D43 -3.12595 0.00011 0.00686 0.00589 0.01278 -3.11317 D44 1.00943 0.00046 0.00821 0.00685 0.01511 1.02454 D45 -1.01424 0.00025 0.00785 0.00631 0.01419 -1.00005 D46 1.13360 -0.00011 0.00673 0.00520 0.01193 1.14553 D47 -1.01421 0.00024 0.00808 0.00616 0.01425 -0.99995 D48 -3.03788 0.00003 0.00772 0.00562 0.01334 -3.02454 D49 0.84394 -0.00027 0.00480 0.00418 0.00894 0.85288 D50 -0.41256 -0.00066 -0.00256 -0.00024 -0.00277 -0.41533 D51 -1.26004 0.00044 -0.00722 0.00128 -0.00593 -1.26597 D52 1.62011 -0.00055 -0.00217 -0.00225 -0.00442 1.61569 D53 -2.28548 -0.00051 0.00375 -0.00062 0.00315 -2.28234 D54 -3.13297 0.00059 -0.00090 0.00090 -0.00001 -3.13297 D55 -0.25282 -0.00040 0.00415 -0.00264 0.00150 -0.25132 D56 1.35306 -0.00053 -0.00676 -0.00277 -0.00954 1.34352 D57 0.50558 0.00056 -0.01142 -0.00125 -0.01269 0.49288 D58 -2.89746 -0.00042 -0.00637 -0.00479 -0.01118 -2.90865 D59 0.41829 0.00060 -0.00112 -0.00161 -0.00275 0.41554 D60 2.26012 0.00117 0.00079 0.00158 0.00235 2.26247 D61 -1.30927 0.00082 -0.00029 -0.00225 -0.00255 -1.31182 D62 1.26558 -0.00115 0.00265 -0.00364 -0.00101 1.26457 D63 3.10741 -0.00058 0.00455 -0.00045 0.00409 3.11150 D64 -0.46198 -0.00093 0.00348 -0.00429 -0.00081 -0.46278 D65 -1.61400 -0.00016 -0.00232 -0.00015 -0.00248 -1.61648 D66 0.22783 0.00040 -0.00041 0.00304 0.00262 0.23045 D67 2.94163 0.00005 -0.00149 -0.00079 -0.00228 2.93935 D68 -0.35411 -0.00028 -0.00122 -0.00089 -0.00205 -0.35616 D69 -2.20435 -0.00025 -0.00049 -0.00381 -0.00426 -2.20862 D70 1.34559 0.00005 0.00022 -0.00017 0.00007 1.34566 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.020647 0.001800 NO RMS Displacement 0.005523 0.001200 NO Predicted change in Energy=-2.720079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224214 -0.268198 0.674313 2 6 0 -0.035961 0.281903 1.129286 3 1 0 -2.161851 0.164296 0.970760 4 1 0 -1.264925 -1.311914 0.428430 5 6 0 1.188918 -0.230477 0.769213 6 1 0 -0.068803 1.261643 1.572656 7 1 0 2.094560 0.232245 1.114338 8 1 0 1.279728 -1.264815 0.500145 9 6 0 -1.161678 0.398272 -1.421375 10 6 0 0.074866 -0.108019 -1.790420 11 1 0 -2.059795 -0.067182 -1.783113 12 1 0 -1.257218 1.439450 -1.180033 13 6 0 1.252022 0.447392 -1.344999 14 1 0 0.108751 -1.087430 -2.234398 15 1 0 2.195809 0.017841 -1.624653 16 1 0 1.286409 1.483889 -1.071245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386202 0.000000 3 H 1.074288 2.135034 0.000000 4 H 1.073061 2.131151 1.810468 0.000000 5 C 2.415291 1.375686 3.379958 2.703143 0.000000 6 H 2.117169 1.075893 2.438708 3.059928 2.110404 7 H 3.385014 2.131151 4.259373 3.760456 1.073969 8 H 2.700612 2.125839 3.756102 2.546099 1.072613 9 C 2.200001 2.790457 2.603344 2.521344 3.274034 10 C 2.790730 2.947711 3.563870 2.857919 2.794249 11 H 2.603372 3.563682 2.765468 2.659342 4.134630 12 H 2.521062 2.857331 2.659002 3.187039 3.545673 13 C 3.274360 2.794346 4.134901 3.546157 2.221122 14 H 3.302808 3.634609 4.122558 3.004668 3.304968 15 H 4.130813 3.554533 5.074132 4.237933 2.608848 16 H 3.524203 2.834743 4.219195 4.071222 2.517110 6 7 8 9 10 6 H 0.000000 7 H 2.439232 0.000000 8 H 3.058072 1.811732 0.000000 9 C 3.302121 4.130434 3.523997 0.000000 10 C 3.634129 3.554231 2.834882 1.386205 0.000000 11 H 4.122015 5.073809 4.219005 1.074298 2.135064 12 H 3.003538 4.237440 4.070889 1.073045 2.131121 13 C 3.304586 2.608543 2.517334 2.415408 1.375710 14 H 4.476978 4.110841 2.979996 2.117146 1.075877 15 H 4.110754 2.749235 2.645595 3.385080 2.131131 16 H 2.979296 2.645089 3.166178 2.700794 2.125846 11 12 13 14 15 11 H 0.000000 12 H 1.810463 0.000000 13 C 3.380069 2.703272 0.000000 14 H 2.438679 3.059849 2.110398 0.000000 15 H 4.259401 3.760592 1.073990 2.439103 0.000000 16 H 3.756283 2.546341 1.072590 3.058020 1.811785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071606 -1.208929 0.251500 2 6 0 -1.441481 0.004625 -0.307100 3 1 0 -1.366054 -2.127364 -0.221652 4 1 0 -0.908471 -1.277190 1.309889 5 6 0 -1.079868 1.206343 0.256481 6 1 0 -1.808871 0.005363 -1.318322 7 1 0 -1.356790 2.131989 -0.212457 8 1 0 -0.888361 1.268829 1.310009 9 6 0 1.070130 -1.210020 -0.251457 10 6 0 1.441557 0.003139 0.306980 11 1 0 1.363655 -2.128796 0.221630 12 1 0 0.906616 -1.278109 -1.309782 13 6 0 1.081225 1.205357 -0.256412 14 1 0 1.809614 0.003427 1.317943 15 1 0 1.359379 2.130594 0.212650 16 1 0 0.889544 1.268174 -1.309865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621061 3.6435039 2.3227558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5108523910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000022 -0.000262 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724521. 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(RHF) = -231.614770833 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629529 0.004975149 -0.014486852 2 6 -0.000617025 -0.000633099 0.000698602 3 1 -0.000022865 -0.000013576 -0.000072809 4 1 0.000017867 0.000037237 -0.000125269 5 6 0.000698595 0.002503306 -0.008321149 6 1 0.000066135 0.000160544 -0.000323014 7 1 -0.000069931 0.000106060 0.000254697 8 1 -0.000017905 -0.000020365 0.000146875 9 6 -0.000225251 -0.004964527 0.014500545 10 6 -0.000587612 0.000614636 -0.000764090 11 1 -0.000018223 0.000016600 0.000065635 12 1 0.000004143 -0.000023970 0.000123479 13 6 0.000149818 -0.002516953 0.008352521 14 1 0.000050285 -0.000180760 0.000344798 15 1 -0.000056675 -0.000095073 -0.000247646 16 1 -0.000000884 0.000034791 -0.000146324 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500545 RMS 0.003609038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012105731 RMS 0.001340032 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -3.92D-05 DEPred=-2.72D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 2.4000D+00 2.1256D-01 Trust test= 1.44D+00 RLast= 7.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00515 0.01400 0.01753 0.02452 0.03247 Eigenvalues --- 0.03462 0.03572 0.03929 0.04092 0.04467 Eigenvalues --- 0.04552 0.05233 0.05362 0.05604 0.05928 Eigenvalues --- 0.06591 0.06762 0.07263 0.07646 0.07912 Eigenvalues --- 0.07978 0.08901 0.09378 0.10118 0.15794 Eigenvalues --- 0.17929 0.32607 0.33898 0.36526 0.36588 Eigenvalues --- 0.36716 0.36731 0.36733 0.36932 0.36950 Eigenvalues --- 0.37653 0.40126 0.40523 0.44412 0.62215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.75123325D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86028 -1.04454 0.12655 0.13815 -0.08045 Iteration 1 RMS(Cart)= 0.00319618 RMS(Int)= 0.00002863 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00002765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002765 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61954 0.00024 -0.00167 -0.00013 -0.00181 2.61773 R2 2.03011 -0.00001 -0.00024 0.00014 -0.00010 2.03001 R3 2.02779 -0.00001 -0.00013 0.00002 -0.00011 2.02768 R4 4.15740 -0.01211 0.00000 0.00000 0.00000 4.15740 R5 2.59967 0.00070 0.00152 0.00016 0.00170 2.60137 R6 2.03314 0.00001 0.00018 0.00001 0.00019 2.03333 R7 5.57037 -0.00456 0.00128 -0.00073 0.00052 5.57088 R8 2.02951 0.00034 -0.00014 0.00031 0.00018 2.02968 R9 2.02695 -0.00002 0.00015 -0.00019 -0.00003 2.02691 R10 4.19731 -0.00480 0.00000 0.00000 0.00001 4.19732 R11 5.19530 -0.00136 0.01031 0.00335 0.01366 5.20896 R12 2.61955 0.00024 -0.00168 -0.00016 -0.00185 2.61770 R13 2.03013 -0.00001 -0.00019 0.00006 -0.00013 2.03000 R14 2.02776 0.00000 -0.00016 0.00010 -0.00006 2.02770 R15 2.59972 0.00069 0.00154 0.00008 0.00164 2.60135 R16 2.03311 0.00002 0.00013 0.00011 0.00024 2.03335 R17 2.02955 0.00033 -0.00015 0.00028 0.00012 2.02966 R18 2.02690 0.00000 0.00008 -0.00005 0.00003 2.02693 A1 2.09189 -0.00036 0.00029 0.00052 0.00080 2.09269 A2 2.08716 0.00015 0.00073 0.00002 0.00077 2.08793 A3 1.73967 0.00128 0.00018 -0.00034 -0.00015 1.73951 A4 2.00611 0.00011 0.00107 -0.00046 0.00059 2.00670 A5 1.73728 -0.00068 -0.00089 -0.00101 -0.00192 1.73536 A6 1.64833 -0.00042 -0.00388 0.00119 -0.00270 1.64564 A7 2.12883 -0.00067 0.00119 0.00022 0.00145 2.13027 A8 2.06061 0.00022 -0.00100 0.00029 -0.00076 2.05986 A9 1.21817 -0.00147 -0.00087 -0.00002 -0.00086 1.21732 A10 2.06486 0.00022 -0.00101 -0.00081 -0.00182 2.06304 A11 1.22175 -0.00009 0.00092 0.00029 0.00121 1.22297 A12 2.12914 0.00072 -0.00244 -0.00142 -0.00387 2.12527 A13 2.10162 -0.00044 -0.00156 -0.00060 -0.00232 2.09930 A14 2.09463 0.00012 0.00047 -0.00061 -0.00014 2.09449 A15 1.73227 -0.00022 0.00129 -0.00001 0.00125 1.73352 A16 2.00942 0.00014 0.00023 0.00026 0.00049 2.00991 A17 1.72181 0.00073 0.00165 0.00051 0.00216 1.72397 A18 1.62394 -0.00003 -0.00046 0.00189 0.00143 1.62537 A19 1.24221 -0.00086 -0.00356 -0.00104 -0.00462 1.23760 A20 1.73992 0.00127 -0.00014 -0.00029 -0.00041 1.73951 A21 1.73730 -0.00068 -0.00084 -0.00104 -0.00188 1.73542 A22 1.64804 -0.00041 -0.00358 0.00116 -0.00243 1.64560 A23 2.09192 -0.00037 0.00056 0.00023 0.00079 2.09272 A24 2.08712 0.00015 0.00054 0.00024 0.00080 2.08793 A25 2.00611 0.00011 0.00095 -0.00038 0.00056 2.00667 A26 1.21797 -0.00146 -0.00062 -0.00005 -0.00064 1.21733 A27 1.22182 -0.00010 0.00088 0.00028 0.00114 1.22297 A28 2.12981 0.00071 -0.00304 -0.00150 -0.00455 2.12525 A29 2.12897 -0.00068 0.00125 0.00002 0.00131 2.13028 A30 2.06059 0.00022 -0.00104 0.00038 -0.00071 2.05988 A31 2.06484 0.00023 -0.00111 -0.00070 -0.00183 2.06301 A32 1.73216 -0.00020 0.00135 0.00003 0.00136 1.73353 A33 1.72213 0.00072 0.00134 0.00050 0.00186 1.72399 A34 1.62371 -0.00003 -0.00027 0.00190 0.00162 1.62534 A35 2.10152 -0.00044 -0.00132 -0.00079 -0.00224 2.09928 A36 2.09464 0.00012 0.00030 -0.00045 -0.00014 2.09449 A37 2.00952 0.00013 0.00015 0.00027 0.00040 2.00992 A38 1.24193 -0.00085 -0.00328 -0.00102 -0.00434 1.23758 D1 -3.13298 0.00056 0.00119 0.00075 0.00193 -3.13105 D2 -0.25174 -0.00040 -0.00260 -0.00072 -0.00332 -0.25506 D3 -2.28208 -0.00058 0.00042 0.00095 0.00135 -2.28073 D4 0.49287 0.00077 -0.00397 0.00069 -0.00327 0.48960 D5 -2.90907 -0.00020 -0.00776 -0.00078 -0.00852 -2.91759 D6 1.34377 -0.00038 -0.00474 0.00089 -0.00386 1.33992 D7 -1.26619 0.00044 0.00032 -0.00052 -0.00020 -1.26639 D8 1.61506 -0.00052 -0.00347 -0.00198 -0.00545 1.60960 D9 -0.41528 -0.00070 -0.00045 -0.00031 -0.00079 -0.41607 D10 0.95582 0.00050 0.00225 0.00083 0.00312 0.95894 D11 3.09805 0.00030 0.00259 0.00066 0.00325 3.10130 D12 -1.15663 0.00020 0.00259 0.00035 0.00297 -1.15366 D13 3.09793 0.00030 0.00235 0.00096 0.00333 3.10126 D14 -1.04302 0.00009 0.00269 0.00079 0.00346 -1.03956 D15 0.98549 0.00000 0.00269 0.00048 0.00317 0.98866 D16 -1.15668 0.00021 0.00240 0.00058 0.00301 -1.15367 D17 0.98555 0.00000 0.00274 0.00041 0.00314 0.98869 D18 3.01406 -0.00009 0.00274 0.00010 0.00286 3.01691 D19 3.11161 -0.00055 -0.00110 0.00024 -0.00088 3.11073 D20 -0.46271 -0.00100 -0.00371 -0.00224 -0.00595 -0.46866 D21 1.26498 -0.00114 -0.00336 -0.00016 -0.00353 1.26144 D22 0.23098 0.00042 0.00268 0.00155 0.00422 0.23520 D23 2.93984 -0.00003 0.00006 -0.00092 -0.00085 2.93899 D24 -1.61566 -0.00017 0.00042 0.00115 0.00157 -1.61409 D25 2.26220 0.00117 0.00043 0.00016 0.00056 2.26276 D26 -1.31212 0.00072 -0.00219 -0.00232 -0.00451 -1.31663 D27 0.41556 0.00058 -0.00183 -0.00024 -0.00209 0.41347 D28 0.73775 -0.00099 0.00175 0.00077 0.00251 0.74026 D29 3.13361 -0.00049 0.00333 0.00058 0.00390 3.13751 D30 -1.20237 -0.00038 0.00289 0.00011 0.00299 -1.19938 D31 3.13330 -0.00048 0.00340 0.00083 0.00422 3.13752 D32 -0.75403 0.00002 0.00497 0.00064 0.00561 -0.74842 D33 1.19318 0.00013 0.00453 0.00017 0.00470 1.19788 D34 -1.20260 -0.00037 0.00305 0.00022 0.00326 -1.19934 D35 1.19326 0.00013 0.00462 0.00003 0.00464 1.19791 D36 3.14047 0.00025 0.00418 -0.00043 0.00373 -3.13898 D37 -2.20851 -0.00039 -0.00330 -0.00050 -0.00383 -2.21234 D38 1.34578 0.00004 -0.00094 0.00206 0.00111 1.34690 D39 -0.35612 -0.00031 -0.00127 -0.00038 -0.00167 -0.35778 D40 -0.96765 -0.00025 0.00576 0.00088 0.00668 -0.96097 D41 -3.11313 0.00007 0.00656 0.00155 0.00810 -3.10503 D42 1.14547 -0.00016 0.00624 0.00084 0.00712 1.15258 D43 -3.11317 0.00007 0.00680 0.00137 0.00813 -3.10504 D44 1.02454 0.00038 0.00761 0.00204 0.00954 1.03408 D45 -1.00005 0.00016 0.00729 0.00133 0.00856 -0.99149 D46 1.14553 -0.00016 0.00637 0.00067 0.00706 1.15258 D47 -0.99995 0.00015 0.00717 0.00134 0.00847 -0.99148 D48 -3.02454 -0.00007 0.00685 0.00063 0.00749 -3.01705 D49 0.85288 -0.00032 0.00510 0.00131 0.00643 0.85931 D50 -0.41533 -0.00070 -0.00039 -0.00033 -0.00074 -0.41607 D51 -1.26597 0.00044 0.00026 -0.00069 -0.00043 -1.26640 D52 1.61569 -0.00052 -0.00398 -0.00212 -0.00610 1.60958 D53 -2.28234 -0.00058 0.00050 0.00103 0.00152 -2.28082 D54 -3.13297 0.00056 0.00115 0.00067 0.00182 -3.13115 D55 -0.25132 -0.00041 -0.00309 -0.00076 -0.00385 -0.25516 D56 1.34352 -0.00037 -0.00457 0.00093 -0.00365 1.33987 D57 0.49288 0.00077 -0.00392 0.00057 -0.00334 0.48954 D58 -2.90865 -0.00020 -0.00816 -0.00086 -0.00901 -2.91766 D59 0.41554 0.00058 -0.00182 -0.00022 -0.00206 0.41347 D60 2.26247 0.00117 0.00022 0.00013 0.00032 2.26279 D61 -1.31182 0.00071 -0.00240 -0.00237 -0.00478 -1.31660 D62 1.26457 -0.00112 -0.00310 0.00000 -0.00311 1.26146 D63 3.11150 -0.00054 -0.00106 0.00035 -0.00073 3.11077 D64 -0.46278 -0.00100 -0.00367 -0.00215 -0.00583 -0.46861 D65 -1.61648 -0.00015 0.00112 0.00128 0.00241 -1.61407 D66 0.23045 0.00043 0.00316 0.00164 0.00479 0.23524 D67 2.93935 -0.00003 0.00054 -0.00087 -0.00031 2.93904 D68 -0.35616 -0.00031 -0.00123 -0.00038 -0.00163 -0.35779 D69 -2.20862 -0.00039 -0.00324 -0.00048 -0.00375 -2.21236 D70 1.34566 0.00003 -0.00085 0.00206 0.00121 1.34687 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.011111 0.001800 NO RMS Displacement 0.003196 0.001200 NO Predicted change in Energy=-6.029945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223975 -0.270454 0.673500 2 6 0 -0.037520 0.280171 1.129608 3 1 0 -2.162684 0.160546 0.968541 4 1 0 -1.263045 -1.312966 0.422550 5 6 0 1.189947 -0.228633 0.769837 6 1 0 -0.072012 1.261183 1.570275 7 1 0 2.092681 0.238049 1.117528 8 1 0 1.284685 -1.263500 0.504250 9 6 0 -1.161648 0.400628 -1.420722 10 6 0 0.073150 -0.106480 -1.790814 11 1 0 -2.060997 -0.063337 -1.781104 12 1 0 -1.255795 1.440751 -1.174467 13 6 0 1.252949 0.445586 -1.345550 14 1 0 0.105257 -1.087552 -2.231551 15 1 0 2.194217 0.012056 -1.627776 16 1 0 1.291408 1.482848 -1.075201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385243 0.000000 3 H 1.074237 2.134614 0.000000 4 H 1.073002 2.130711 1.810716 0.000000 5 C 2.416206 1.376587 3.380988 2.704359 0.000000 6 H 2.115925 1.075994 2.438114 3.059751 2.110164 7 H 3.384663 2.130651 4.258678 3.761587 1.074062 8 H 2.703361 2.126551 3.758701 2.549520 1.072596 9 C 2.200000 2.789688 2.601594 2.518797 3.274831 10 C 2.789671 2.947985 3.561502 2.853070 2.796263 11 H 2.601650 3.561559 2.760617 2.656010 4.135609 12 H 2.518773 2.853052 2.655910 3.183312 3.542431 13 C 3.274817 2.796262 4.135555 3.542444 2.221126 14 H 3.297548 3.631589 4.116053 2.994547 3.304939 15 H 4.130342 3.557486 5.074003 4.232279 2.610563 16 H 3.529755 2.841420 4.225650 4.072477 2.518656 6 7 8 9 10 6 H 0.000000 7 H 2.436735 0.000000 8 H 3.057951 1.812075 0.000000 9 C 3.297564 4.130352 3.529786 0.000000 10 C 3.631597 3.557479 2.841449 1.385227 0.000000 11 H 4.116085 5.074046 4.225734 1.074229 2.134606 12 H 2.994528 4.232260 4.072482 1.073015 2.130705 13 C 3.304959 2.610551 2.518679 2.416185 1.376577 14 H 4.472344 4.113806 2.984395 2.115932 1.076003 15 H 4.113836 2.756462 2.645719 3.384626 2.130623 16 H 2.984391 2.645681 3.168145 2.703344 2.126551 11 12 13 14 15 11 H 0.000000 12 H 1.810701 0.000000 13 C 3.380969 2.704334 0.000000 14 H 2.438150 3.059772 2.110144 0.000000 15 H 4.258644 3.761548 1.074051 2.436686 0.000000 16 H 3.758671 2.549484 1.072604 3.057950 1.812080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070407 -1.209260 0.253278 2 6 0 -1.441843 0.002320 -0.306194 3 1 0 -1.362825 -2.129025 -0.218431 4 1 0 -0.902592 -1.275919 1.310977 5 6 0 -1.081158 1.206922 0.254012 6 1 0 -1.805965 0.001098 -1.318704 7 1 0 -1.360718 2.129652 -0.219299 8 1 0 -0.893619 1.273584 1.307980 9 6 0 1.070484 -1.209196 -0.253266 10 6 0 1.441833 0.002396 0.306196 11 1 0 1.363014 -2.128946 0.218383 12 1 0 0.902636 -1.275859 -1.310973 13 6 0 1.081089 1.206966 -0.254017 14 1 0 1.805939 0.001230 1.318721 15 1 0 1.360629 2.129697 0.219281 16 1 0 0.893516 1.273607 -1.307988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604257 3.6437737 2.3220276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4999775796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000083 -0.000285 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.614782522 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469695 0.004590954 -0.014253400 2 6 -0.000109601 -0.000139502 0.000360285 3 1 -0.000026852 -0.000022389 -0.000022494 4 1 -0.000012342 -0.000038912 0.000070910 5 6 0.000345868 0.002665912 -0.008526968 6 1 0.000020446 0.000038685 -0.000106983 7 1 -0.000023612 -0.000001984 0.000095042 8 1 -0.000000041 -0.000037628 0.000078553 9 6 -0.000386633 -0.004570279 0.014263762 10 6 -0.000081863 0.000122039 -0.000375664 11 1 -0.000033848 0.000013903 0.000022189 12 1 -0.000005920 0.000030380 -0.000075464 13 6 -0.000161777 -0.002651055 0.008540639 14 1 0.000010397 -0.000031330 0.000107887 15 1 -0.000008632 -0.000001014 -0.000095877 16 1 0.000004715 0.000032220 -0.000082416 ------------------------------------------------------------------- Cartesian Forces: Max 0.014263762 RMS 0.003562778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011693828 RMS 0.001312965 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.17D-05 DEPred=-6.03D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 2.4000D+00 1.2478D-01 Trust test= 1.94D+00 RLast= 4.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00482 0.01310 0.01689 0.02225 0.03209 Eigenvalues --- 0.03247 0.03498 0.03577 0.04089 0.04290 Eigenvalues --- 0.04560 0.05225 0.05520 0.05602 0.06133 Eigenvalues --- 0.06606 0.06624 0.07242 0.07633 0.07921 Eigenvalues --- 0.07969 0.08904 0.09380 0.09976 0.15810 Eigenvalues --- 0.17926 0.32543 0.33906 0.36527 0.36662 Eigenvalues --- 0.36731 0.36732 0.36733 0.36935 0.36951 Eigenvalues --- 0.37697 0.40064 0.40137 0.44418 0.62208 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.21254926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46484 -0.63738 0.17710 0.00465 -0.00921 Iteration 1 RMS(Cart)= 0.00074668 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61773 0.00047 -0.00022 -0.00009 -0.00031 2.61742 R2 2.03001 0.00001 0.00002 -0.00002 0.00000 2.03001 R3 2.02768 0.00002 0.00001 0.00008 0.00009 2.02777 R4 4.15740 -0.01169 0.00000 0.00000 0.00000 4.15740 R5 2.60137 0.00047 0.00057 0.00001 0.00057 2.60195 R6 2.03333 -0.00001 -0.00002 0.00005 0.00003 2.03336 R7 5.57088 -0.00456 0.00162 -0.00007 0.00156 5.57245 R8 2.02968 0.00034 0.00009 -0.00007 0.00002 2.02970 R9 2.02691 0.00002 -0.00007 0.00016 0.00009 2.02700 R10 4.19732 -0.00504 0.00000 0.00000 0.00000 4.19732 R11 5.20896 -0.00158 0.00340 0.00074 0.00414 5.21310 R12 2.61770 0.00048 -0.00023 -0.00004 -0.00027 2.61743 R13 2.03000 0.00001 0.00000 0.00003 0.00002 2.03002 R14 2.02770 0.00001 0.00004 0.00002 0.00006 2.02776 R15 2.60135 0.00048 0.00053 0.00007 0.00060 2.60196 R16 2.03335 -0.00002 0.00001 -0.00001 0.00001 2.03336 R17 2.02966 0.00035 0.00006 -0.00002 0.00004 2.02971 R18 2.02693 0.00001 -0.00003 0.00010 0.00007 2.02700 A1 2.09269 -0.00037 0.00055 -0.00024 0.00031 2.09301 A2 2.08793 0.00014 -0.00024 0.00014 -0.00009 2.08784 A3 1.73951 0.00115 0.00035 -0.00009 0.00026 1.73977 A4 2.00670 0.00009 -0.00021 -0.00005 -0.00026 2.00644 A5 1.73536 -0.00062 -0.00035 -0.00026 -0.00060 1.73475 A6 1.64564 -0.00028 -0.00031 0.00071 0.00040 1.64604 A7 2.13027 -0.00070 0.00035 -0.00033 0.00001 2.13029 A8 2.05986 0.00022 -0.00010 0.00004 -0.00008 2.05978 A9 1.21732 -0.00138 -0.00037 -0.00005 -0.00042 1.21690 A10 2.06304 0.00028 -0.00068 0.00020 -0.00051 2.06253 A11 1.22297 -0.00017 0.00005 -0.00005 0.00000 1.22296 A12 2.12527 0.00078 -0.00116 -0.00051 -0.00167 2.12361 A13 2.09930 -0.00049 -0.00054 -0.00026 -0.00082 2.09847 A14 2.09449 0.00017 -0.00039 0.00023 -0.00016 2.09433 A15 1.73352 -0.00014 0.00061 -0.00008 0.00053 1.73405 A16 2.00991 0.00012 0.00020 -0.00020 -0.00001 2.00990 A17 1.72397 0.00073 0.00056 0.00020 0.00078 1.72474 A18 1.62537 -0.00007 0.00064 0.00046 0.00110 1.62647 A19 1.23760 -0.00086 -0.00110 -0.00018 -0.00128 1.23632 A20 1.73951 0.00115 0.00029 -0.00007 0.00021 1.73972 A21 1.73542 -0.00062 -0.00034 -0.00032 -0.00065 1.73477 A22 1.64560 -0.00028 -0.00022 0.00069 0.00047 1.64607 A23 2.09272 -0.00037 0.00045 -0.00014 0.00032 2.09304 A24 2.08793 0.00014 -0.00016 0.00004 -0.00011 2.08781 A25 2.00667 0.00009 -0.00020 -0.00004 -0.00023 2.00644 A26 1.21733 -0.00138 -0.00032 -0.00007 -0.00039 1.21694 A27 1.22297 -0.00017 0.00003 -0.00004 -0.00001 1.22295 A28 2.12525 0.00078 -0.00130 -0.00047 -0.00177 2.12348 A29 2.13028 -0.00071 0.00025 -0.00023 0.00002 2.13030 A30 2.05988 0.00022 -0.00006 -0.00005 -0.00012 2.05976 A31 2.06301 0.00028 -0.00064 0.00017 -0.00050 2.06251 A32 1.73353 -0.00015 0.00064 -0.00011 0.00053 1.73406 A33 1.72399 0.00073 0.00050 0.00020 0.00071 1.72470 A34 1.62534 -0.00007 0.00072 0.00045 0.00116 1.62650 A35 2.09928 -0.00049 -0.00056 -0.00019 -0.00077 2.09851 A36 2.09449 0.00017 -0.00035 0.00017 -0.00018 2.09431 A37 2.00992 0.00012 0.00016 -0.00019 -0.00004 2.00988 A38 1.23758 -0.00086 -0.00104 -0.00019 -0.00122 1.23636 D1 -3.13105 0.00050 0.00073 0.00011 0.00084 -3.13021 D2 -0.25506 -0.00033 -0.00145 -0.00028 -0.00172 -0.25678 D3 -2.28073 -0.00062 0.00001 0.00033 0.00034 -2.28039 D4 0.48960 0.00080 0.00051 0.00048 0.00099 0.49059 D5 -2.91759 -0.00004 -0.00166 0.00009 -0.00157 -2.91916 D6 1.33992 -0.00033 -0.00020 0.00069 0.00049 1.34041 D7 -1.26639 0.00038 0.00073 -0.00034 0.00039 -1.26600 D8 1.60960 -0.00045 -0.00144 -0.00073 -0.00217 1.60743 D9 -0.41607 -0.00074 0.00002 -0.00013 -0.00011 -0.41618 D10 0.95894 0.00052 0.00035 0.00037 0.00073 0.95967 D11 3.10130 0.00029 0.00082 0.00011 0.00093 3.10224 D12 -1.15366 0.00023 0.00052 0.00017 0.00069 -1.15297 D13 3.10126 0.00030 0.00094 0.00001 0.00095 3.10222 D14 -1.03956 0.00007 0.00141 -0.00025 0.00116 -1.03840 D15 0.98866 0.00000 0.00110 -0.00019 0.00092 0.98958 D16 -1.15367 0.00022 0.00060 0.00008 0.00068 -1.15299 D17 0.98869 0.00000 0.00107 -0.00019 0.00088 0.98958 D18 3.01691 -0.00007 0.00076 -0.00012 0.00064 3.01756 D19 3.11073 -0.00043 -0.00057 0.00046 -0.00011 3.11062 D20 -0.46866 -0.00092 -0.00249 -0.00021 -0.00270 -0.47136 D21 1.26144 -0.00105 -0.00147 0.00035 -0.00111 1.26033 D22 0.23520 0.00042 0.00153 0.00087 0.00240 0.23759 D23 2.93899 -0.00008 -0.00040 0.00021 -0.00019 2.93880 D24 -1.61409 -0.00021 0.00063 0.00077 0.00139 -1.61270 D25 2.26276 0.00120 0.00032 0.00024 0.00056 2.26332 D26 -1.31663 0.00071 -0.00161 -0.00042 -0.00203 -1.31866 D27 0.41347 0.00058 -0.00058 0.00014 -0.00044 0.41303 D28 0.74026 -0.00092 0.00009 0.00031 0.00041 0.74067 D29 3.13751 -0.00047 0.00072 0.00010 0.00082 3.13833 D30 -1.19938 -0.00034 0.00014 0.00034 0.00048 -1.19889 D31 3.13752 -0.00047 0.00089 -0.00007 0.00082 3.13834 D32 -0.74842 -0.00002 0.00152 -0.00029 0.00123 -0.74719 D33 1.19788 0.00011 0.00093 -0.00004 0.00090 1.19877 D34 -1.19934 -0.00034 0.00024 0.00021 0.00046 -1.19888 D35 1.19791 0.00011 0.00087 0.00000 0.00087 1.19878 D36 -3.13898 0.00024 0.00029 0.00024 0.00054 -3.13845 D37 -2.21234 -0.00047 -0.00127 0.00007 -0.00119 -2.21353 D38 1.34690 -0.00002 0.00070 0.00060 0.00130 1.34820 D39 -0.35778 -0.00032 -0.00034 0.00003 -0.00032 -0.35811 D40 -0.96097 -0.00033 0.00159 -0.00034 0.00125 -0.95972 D41 -3.10503 0.00001 0.00186 -0.00016 0.00170 -3.10334 D42 1.15258 -0.00020 0.00149 -0.00008 0.00141 1.15400 D43 -3.10504 0.00001 0.00184 -0.00010 0.00174 -3.10330 D44 1.03408 0.00035 0.00211 0.00008 0.00219 1.03626 D45 -0.99149 0.00014 0.00174 0.00016 0.00190 -0.98959 D46 1.15258 -0.00020 0.00143 -0.00001 0.00142 1.15401 D47 -0.99148 0.00014 0.00170 0.00017 0.00187 -0.98961 D48 -3.01705 -0.00006 0.00133 0.00025 0.00158 -3.01547 D49 0.85931 -0.00037 0.00136 -0.00004 0.00132 0.86063 D50 -0.41607 -0.00074 0.00003 -0.00013 -0.00009 -0.41617 D51 -1.26640 0.00038 0.00061 -0.00021 0.00040 -1.26600 D52 1.60958 -0.00045 -0.00157 -0.00069 -0.00226 1.60732 D53 -2.28082 -0.00062 0.00009 0.00035 0.00044 -2.28038 D54 -3.13115 0.00051 0.00067 0.00027 0.00093 -3.13022 D55 -0.25516 -0.00033 -0.00152 -0.00021 -0.00173 -0.25689 D56 1.33987 -0.00032 -0.00011 0.00066 0.00056 1.34043 D57 0.48954 0.00080 0.00048 0.00057 0.00105 0.49059 D58 -2.91766 -0.00004 -0.00171 0.00010 -0.00161 -2.91927 D59 0.41347 0.00058 -0.00057 0.00012 -0.00045 0.41303 D60 2.26279 0.00120 0.00027 0.00022 0.00049 2.26328 D61 -1.31660 0.00071 -0.00172 -0.00038 -0.00210 -1.31870 D62 1.26146 -0.00105 -0.00130 0.00020 -0.00110 1.26036 D63 3.11077 -0.00043 -0.00046 0.00030 -0.00016 3.11061 D64 -0.46861 -0.00092 -0.00244 -0.00031 -0.00275 -0.47136 D65 -1.61407 -0.00021 0.00081 0.00070 0.00151 -1.61256 D66 0.23524 0.00041 0.00165 0.00080 0.00245 0.23769 D67 2.93904 -0.00008 -0.00034 0.00020 -0.00014 2.93890 D68 -0.35779 -0.00032 -0.00034 0.00004 -0.00031 -0.35810 D69 -2.21236 -0.00046 -0.00126 0.00010 -0.00115 -2.21352 D70 1.34687 -0.00002 0.00075 0.00059 0.00134 1.34821 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002711 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-9.632617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223878 -0.271046 0.673295 2 6 0 -0.037868 0.279564 1.130087 3 1 0 -2.162961 0.159481 0.967837 4 1 0 -1.262603 -1.313574 0.422157 5 6 0 1.190152 -0.228435 0.769905 6 1 0 -0.072557 1.261123 1.569558 7 1 0 2.092153 0.238961 1.118570 8 1 0 1.285693 -1.263627 0.505685 9 6 0 -1.161618 0.401245 -1.420541 10 6 0 0.072804 -0.105881 -1.791329 11 1 0 -2.061407 -0.062314 -1.780387 12 1 0 -1.255423 1.441397 -1.174145 13 6 0 1.253169 0.445399 -1.345605 14 1 0 0.104612 -1.087541 -2.230781 15 1 0 2.193838 0.011126 -1.628776 16 1 0 1.292511 1.483021 -1.076627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385081 0.000000 3 H 1.074237 2.134658 0.000000 4 H 1.073050 2.130547 1.810609 0.000000 5 C 2.416338 1.376890 3.381275 2.704527 0.000000 6 H 2.115743 1.076010 2.438334 3.059707 2.110133 7 H 3.384440 2.130439 4.258525 3.761615 1.074073 8 H 2.703933 2.126765 3.759260 2.550154 1.072643 9 C 2.200000 2.789861 2.601054 2.519193 3.274961 10 C 2.789809 2.948811 3.561187 2.853306 2.797035 11 H 2.601073 3.561243 2.759029 2.656113 4.135724 12 H 2.519224 2.853381 2.656129 3.184038 3.542387 13 C 3.274906 2.797022 4.135662 3.542326 2.221126 14 H 3.296242 3.631076 4.114378 2.993066 3.304630 15 H 4.130367 3.558637 5.074062 4.231801 2.611215 16 H 3.531457 2.843907 4.227514 4.073807 2.519769 6 7 8 9 10 6 H 0.000000 7 H 2.436016 0.000000 8 H 3.057946 1.812119 0.000000 9 C 3.296382 4.130429 3.531497 0.000000 10 C 3.631169 3.558679 2.843897 1.385084 0.000000 11 H 4.114504 5.074128 4.227570 1.074242 2.134683 12 H 2.993255 4.231862 4.073850 1.073046 2.130533 13 C 3.304713 2.611258 2.519742 2.416353 1.376895 14 H 4.471039 4.114375 2.985667 2.115729 1.076006 15 H 4.114411 2.758652 2.646818 3.384470 2.130469 16 H 2.985790 2.646885 3.169831 2.703936 2.126756 11 12 13 14 15 11 H 0.000000 12 H 1.810605 0.000000 13 C 3.381305 2.704523 0.000000 14 H 2.438356 3.059690 2.110125 0.000000 15 H 4.258578 3.761617 1.074075 2.436051 0.000000 16 H 3.759269 2.550139 1.072640 3.057935 1.812107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070254 -1.209238 0.253523 2 6 0 -1.442280 0.001894 -0.306125 3 1 0 -1.361999 -2.129424 -0.217782 4 1 0 -0.902599 -1.275547 1.311319 5 6 0 -1.081378 1.207074 0.253444 6 1 0 -1.804826 0.000416 -1.319216 7 1 0 -1.361779 2.129099 -0.220766 8 1 0 -0.895566 1.274595 1.307711 9 6 0 1.070517 -1.209060 -0.253522 10 6 0 1.442271 0.002157 0.306128 11 1 0 1.362433 -2.129201 0.217774 12 1 0 0.902910 -1.275388 -1.311321 13 6 0 1.081135 1.207270 -0.253449 14 1 0 1.804694 0.000755 1.319259 15 1 0 1.361312 2.129375 0.220744 16 1 0 0.895344 1.274738 -1.307719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600076 3.6429137 2.3215524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4836982556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411allyl321g_optfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000084 -0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.614783906 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412949 0.004472090 -0.014114468 2 6 0.000025393 -0.000000056 0.000066428 3 1 -0.000011997 0.000003009 -0.000005624 4 1 -0.000005351 -0.000007831 0.000036571 5 6 0.000232539 0.002696170 -0.008472888 6 1 -0.000000318 0.000001471 -0.000028038 7 1 0.000013093 -0.000015286 0.000028431 8 1 -0.000000806 0.000000467 0.000014080 9 6 -0.000421878 -0.004470491 0.014114822 10 6 0.000033855 -0.000004029 -0.000059311 11 1 -0.000007116 -0.000004954 0.000006583 12 1 -0.000004497 0.000011045 -0.000035255 13 6 -0.000274922 -0.002694898 0.008470439 14 1 -0.000001605 -0.000002799 0.000021090 15 1 0.000010232 0.000013540 -0.000029815 16 1 0.000000428 0.000002551 -0.000013044 ------------------------------------------------------------------- Cartesian Forces: Max 0.014114822 RMS 0.003526673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011652818 RMS 0.001313540 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -1.38D-06 DEPred=-9.63D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 2.4000D+00 3.6997D-02 Trust test= 1.44D+00 RLast= 1.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00493 0.01410 0.01690 0.01939 0.02768 Eigenvalues --- 0.03245 0.03511 0.03579 0.04087 0.04197 Eigenvalues --- 0.04564 0.05224 0.05392 0.05555 0.05606 Eigenvalues --- 0.06612 0.06685 0.07217 0.07626 0.07923 Eigenvalues --- 0.07963 0.08906 0.09386 0.09984 0.15815 Eigenvalues --- 0.17930 0.32575 0.33910 0.36527 0.36596 Eigenvalues --- 0.36718 0.36731 0.36735 0.36929 0.36952 Eigenvalues --- 0.37752 0.40136 0.40738 0.44422 0.61270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.90500556D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38625 -0.47636 0.08202 0.01710 -0.00902 Iteration 1 RMS(Cart)= 0.00017928 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61742 0.00050 0.00002 0.00004 0.00006 2.61749 R2 2.03001 0.00001 0.00002 0.00002 0.00003 2.03005 R3 2.02777 0.00000 0.00003 -0.00002 0.00001 2.02778 R4 4.15740 -0.01165 0.00000 0.00000 0.00000 4.15740 R5 2.60195 0.00038 0.00006 -0.00002 0.00003 2.60198 R6 2.03336 -0.00001 -0.00001 -0.00002 -0.00003 2.03333 R7 5.57245 -0.00462 0.00034 -0.00021 0.00014 5.57259 R8 2.02970 0.00036 0.00000 0.00004 0.00005 2.02975 R9 2.02700 0.00000 0.00003 -0.00003 0.00000 2.02700 R10 4.19732 -0.00512 0.00000 0.00000 0.00000 4.19732 R11 5.21310 -0.00165 0.00087 -0.00018 0.00068 5.21378 R12 2.61743 0.00049 0.00004 0.00002 0.00006 2.61749 R13 2.03002 0.00001 0.00003 -0.00001 0.00002 2.03004 R14 2.02776 0.00000 0.00002 0.00001 0.00002 2.02779 R15 2.60196 0.00038 0.00007 -0.00006 0.00001 2.60197 R16 2.03336 -0.00001 -0.00003 0.00001 -0.00002 2.03334 R17 2.02971 0.00035 0.00002 0.00002 0.00004 2.02974 R18 2.02700 0.00000 0.00002 -0.00001 0.00001 2.02700 A1 2.09301 -0.00038 0.00005 -0.00002 0.00002 2.09303 A2 2.08784 0.00015 -0.00008 0.00003 -0.00006 2.08778 A3 1.73977 0.00112 0.00005 -0.00006 -0.00001 1.73975 A4 2.00644 0.00010 -0.00014 0.00004 -0.00010 2.00634 A5 1.73475 -0.00060 -0.00008 -0.00011 -0.00019 1.73456 A6 1.64604 -0.00028 0.00041 0.00010 0.00050 1.64654 A7 2.13029 -0.00071 -0.00010 0.00001 -0.00009 2.13020 A8 2.05978 0.00022 0.00005 -0.00005 0.00000 2.05978 A9 1.21690 -0.00136 -0.00007 0.00004 -0.00002 1.21688 A10 2.06253 0.00029 -0.00001 -0.00001 -0.00002 2.06251 A11 1.22296 -0.00018 -0.00007 0.00001 -0.00005 1.22291 A12 2.12361 0.00081 -0.00016 -0.00024 -0.00041 2.12320 A13 2.09847 -0.00049 -0.00014 0.00013 0.00000 2.09847 A14 2.09433 0.00018 -0.00005 -0.00006 -0.00011 2.09422 A15 1.73405 -0.00013 0.00007 -0.00006 0.00000 1.73405 A16 2.00990 0.00012 -0.00005 -0.00006 -0.00011 2.00979 A17 1.72474 0.00073 0.00023 -0.00002 0.00021 1.72496 A18 1.62647 -0.00011 0.00027 0.00003 0.00030 1.62677 A19 1.23632 -0.00086 -0.00020 0.00009 -0.00011 1.23621 A20 1.73972 0.00113 0.00005 -0.00003 0.00002 1.73974 A21 1.73477 -0.00060 -0.00011 -0.00011 -0.00022 1.73456 A22 1.64607 -0.00029 0.00042 0.00008 0.00050 1.64657 A23 2.09304 -0.00038 0.00005 -0.00007 -0.00002 2.09302 A24 2.08781 0.00015 -0.00009 0.00006 -0.00003 2.08779 A25 2.00644 0.00010 -0.00012 0.00004 -0.00009 2.00635 A26 1.21694 -0.00136 -0.00007 0.00003 -0.00005 1.21689 A27 1.22295 -0.00018 -0.00006 0.00002 -0.00004 1.22292 A28 2.12348 0.00081 -0.00016 -0.00020 -0.00036 2.12312 A29 2.13030 -0.00071 -0.00009 -0.00003 -0.00012 2.13018 A30 2.05976 0.00022 0.00003 -0.00001 0.00002 2.05978 A31 2.06251 0.00029 -0.00001 0.00001 0.00000 2.06251 A32 1.73406 -0.00013 0.00005 -0.00005 -0.00001 1.73405 A33 1.72470 0.00073 0.00022 0.00001 0.00023 1.72493 A34 1.62650 -0.00011 0.00028 0.00002 0.00030 1.62680 A35 2.09851 -0.00049 -0.00013 0.00008 -0.00005 2.09846 A36 2.09431 0.00018 -0.00005 -0.00003 -0.00008 2.09423 A37 2.00988 0.00012 -0.00005 -0.00004 -0.00009 2.00979 A38 1.23636 -0.00086 -0.00020 0.00008 -0.00012 1.23624 D1 -3.13021 0.00049 0.00010 0.00011 0.00021 -3.13000 D2 -0.25678 -0.00030 -0.00019 -0.00008 -0.00027 -0.25706 D3 -2.28039 -0.00063 0.00003 0.00017 0.00020 -2.28019 D4 0.49059 0.00076 0.00055 0.00001 0.00056 0.49115 D5 -2.91916 -0.00003 0.00026 -0.00018 0.00007 -2.91909 D6 1.34041 -0.00036 0.00048 0.00007 0.00054 1.34096 D7 -1.26600 0.00037 0.00005 -0.00007 -0.00002 -1.26602 D8 1.60743 -0.00042 -0.00024 -0.00027 -0.00050 1.60693 D9 -0.41618 -0.00075 -0.00002 -0.00001 -0.00003 -0.41621 D10 0.95967 0.00053 0.00010 -0.00001 0.00009 0.95975 D11 3.10224 0.00028 0.00013 -0.00012 0.00001 3.10224 D12 -1.15297 0.00022 0.00008 -0.00008 -0.00001 -1.15298 D13 3.10222 0.00029 0.00013 -0.00008 0.00005 3.10227 D14 -1.03840 0.00004 0.00017 -0.00020 -0.00003 -1.03843 D15 0.98958 -0.00001 0.00012 -0.00016 -0.00005 0.98953 D16 -1.15299 0.00023 0.00007 -0.00004 0.00003 -1.15297 D17 0.98958 -0.00001 0.00010 -0.00016 -0.00005 0.98952 D18 3.01756 -0.00007 0.00005 -0.00012 -0.00007 3.01749 D19 3.11062 -0.00041 0.00021 0.00009 0.00030 3.11092 D20 -0.47136 -0.00088 -0.00041 0.00012 -0.00029 -0.47165 D21 1.26033 -0.00104 -0.00007 0.00011 0.00004 1.26037 D22 0.23759 0.00039 0.00049 0.00029 0.00078 0.23838 D23 2.93880 -0.00008 -0.00013 0.00033 0.00020 2.93899 D24 -1.61270 -0.00024 0.00022 0.00031 0.00053 -1.61217 D25 2.26332 0.00120 0.00028 0.00002 0.00030 2.26362 D26 -1.31866 0.00073 -0.00034 0.00005 -0.00029 -1.31895 D27 0.41303 0.00057 0.00001 0.00004 0.00004 0.41307 D28 0.74067 -0.00090 0.00004 0.00002 0.00006 0.74073 D29 3.13833 -0.00046 0.00003 -0.00007 -0.00003 3.13830 D30 -1.19889 -0.00033 0.00001 -0.00002 0.00000 -1.19890 D31 3.13834 -0.00046 0.00001 -0.00002 -0.00001 3.13833 D32 -0.74719 -0.00002 0.00000 -0.00010 -0.00010 -0.74728 D33 1.19877 0.00011 -0.00001 -0.00006 -0.00007 1.19871 D34 -1.19888 -0.00033 -0.00002 0.00002 0.00000 -1.19888 D35 1.19878 0.00011 -0.00002 -0.00007 -0.00009 1.19869 D36 -3.13845 0.00024 -0.00004 -0.00002 -0.00006 -3.13851 D37 -2.21353 -0.00048 -0.00016 0.00010 -0.00005 -2.21358 D38 1.34820 -0.00006 0.00044 0.00007 0.00051 1.34871 D39 -0.35811 -0.00033 0.00003 0.00006 0.00009 -0.35802 D40 -0.95972 -0.00035 -0.00004 -0.00009 -0.00014 -0.95985 D41 -3.10334 -0.00001 0.00001 -0.00016 -0.00015 -3.10349 D42 1.15400 -0.00020 -0.00002 -0.00013 -0.00015 1.15384 D43 -3.10330 -0.00001 0.00001 -0.00021 -0.00020 -3.10350 D44 1.03626 0.00033 0.00007 -0.00028 -0.00021 1.03605 D45 -0.98959 0.00013 0.00003 -0.00025 -0.00022 -0.98981 D46 1.15401 -0.00021 -0.00002 -0.00016 -0.00018 1.15383 D47 -0.98961 0.00014 0.00003 -0.00023 -0.00019 -0.98980 D48 -3.01547 -0.00006 0.00000 -0.00019 -0.00019 -3.01566 D49 0.86063 -0.00039 -0.00007 -0.00022 -0.00029 0.86034 D50 -0.41617 -0.00075 -0.00002 -0.00002 -0.00004 -0.41620 D51 -1.26600 0.00037 0.00007 -0.00011 -0.00005 -1.26605 D52 1.60732 -0.00042 -0.00023 -0.00024 -0.00047 1.60685 D53 -2.28038 -0.00063 0.00006 0.00015 0.00022 -2.28016 D54 -3.13022 0.00049 0.00015 0.00006 0.00021 -3.13001 D55 -0.25689 -0.00030 -0.00016 -0.00006 -0.00022 -0.25711 D56 1.34043 -0.00036 0.00048 0.00007 0.00055 1.34098 D57 0.49059 0.00076 0.00057 -0.00002 0.00054 0.49114 D58 -2.91927 -0.00003 0.00027 -0.00015 0.00012 -2.91915 D59 0.41303 0.00057 0.00000 0.00004 0.00004 0.41307 D60 2.26328 0.00120 0.00026 0.00005 0.00030 2.26358 D61 -1.31870 0.00073 -0.00035 0.00007 -0.00029 -1.31898 D62 1.26036 -0.00104 -0.00009 0.00014 0.00005 1.26041 D63 3.11061 -0.00041 0.00017 0.00014 0.00031 3.11092 D64 -0.47136 -0.00088 -0.00044 0.00016 -0.00028 -0.47164 D65 -1.61256 -0.00024 0.00021 0.00027 0.00047 -1.61209 D66 0.23769 0.00039 0.00046 0.00027 0.00073 0.23843 D67 2.93890 -0.00008 -0.00014 0.00029 0.00014 2.93905 D68 -0.35810 -0.00033 0.00003 0.00005 0.00008 -0.35801 D69 -2.21352 -0.00048 -0.00013 0.00008 -0.00004 -2.21356 D70 1.34821 -0.00006 0.00045 0.00006 0.00052 1.34873 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-9.585268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3851 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.073 -DE/DX = 0.0 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0117 ! ! R5 R(2,5) 1.3769 -DE/DX = 0.0004 ! ! R6 R(2,6) 1.076 -DE/DX = 0.0 ! ! R7 R(2,10) 2.9488 -DE/DX = -0.0046 ! ! R8 R(5,7) 1.0741 -DE/DX = 0.0004 ! ! R9 R(5,8) 1.0726 -DE/DX = 0.0 ! ! R10 R(5,13) 2.2211 -DE/DX = -0.0051 ! ! R11 R(7,15) 2.7587 -DE/DX = -0.0016 ! ! R12 R(9,10) 1.3851 -DE/DX = 0.0005 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.073 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3769 -DE/DX = 0.0004 ! ! R16 R(10,14) 1.076 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0741 -DE/DX = 0.0004 ! ! R18 R(13,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9206 -DE/DX = -0.0004 ! ! A2 A(2,1,4) 119.6242 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 99.6813 -DE/DX = 0.0011 ! ! A4 A(3,1,4) 114.9608 -DE/DX = 0.0001 ! ! A5 A(3,1,9) 99.394 -DE/DX = -0.0006 ! ! A6 A(4,1,9) 94.3109 -DE/DX = -0.0003 ! ! A7 A(1,2,5) 122.0565 -DE/DX = -0.0007 ! ! A8 A(1,2,6) 118.0165 -DE/DX = 0.0002 ! ! A9 A(1,2,10) 69.7232 -DE/DX = -0.0014 ! ! A10 A(5,2,6) 118.1742 -DE/DX = 0.0003 ! ! A11 A(5,2,10) 70.0707 -DE/DX = -0.0002 ! ! A12 A(6,2,10) 121.6736 -DE/DX = 0.0008 ! ! A13 A(2,5,7) 120.2336 -DE/DX = -0.0005 ! ! A14 A(2,5,8) 119.9961 -DE/DX = 0.0002 ! ! A15 A(2,5,13) 99.3536 -DE/DX = -0.0001 ! ! A16 A(7,5,8) 115.1589 -DE/DX = 0.0001 ! ! A17 A(7,5,13) 98.8206 -DE/DX = 0.0007 ! ! A18 A(8,5,13) 93.1897 -DE/DX = -0.0001 ! ! A19 A(5,7,15) 70.8359 -DE/DX = -0.0009 ! ! A20 A(1,9,10) 99.6784 -DE/DX = 0.0011 ! ! A21 A(1,9,11) 99.3951 -DE/DX = -0.0006 ! ! A22 A(1,9,12) 94.3129 -DE/DX = -0.0003 ! ! A23 A(10,9,11) 119.9223 -DE/DX = -0.0004 ! ! A24 A(10,9,12) 119.6229 -DE/DX = 0.0002 ! ! A25 A(11,9,12) 114.9603 -DE/DX = 0.0001 ! ! A26 A(2,10,9) 69.7254 -DE/DX = -0.0014 ! ! A27 A(2,10,13) 70.0701 -DE/DX = -0.0002 ! ! A28 A(2,10,14) 121.6667 -DE/DX = 0.0008 ! ! A29 A(9,10,13) 122.0572 -DE/DX = -0.0007 ! ! A30 A(9,10,14) 118.0153 -DE/DX = 0.0002 ! ! A31 A(13,10,14) 118.1733 -DE/DX = 0.0003 ! ! A32 A(5,13,10) 99.3542 -DE/DX = -0.0001 ! ! A33 A(5,13,15) 98.8178 -DE/DX = 0.0007 ! ! A34 A(5,13,16) 93.1915 -DE/DX = -0.0001 ! ! A35 A(10,13,15) 120.2359 -DE/DX = -0.0005 ! ! A36 A(10,13,16) 119.9951 -DE/DX = 0.0002 ! ! A37 A(15,13,16) 115.1578 -DE/DX = 0.0001 ! ! A38 A(7,15,13) 70.8382 -DE/DX = -0.0009 ! ! D1 D(3,1,2,5) -179.3479 -DE/DX = 0.0005 ! ! D2 D(3,1,2,6) -14.7125 -DE/DX = -0.0003 ! ! D3 D(3,1,2,10) -130.6568 -DE/DX = -0.0006 ! ! D4 D(4,1,2,5) 28.1089 -DE/DX = 0.0008 ! ! D5 D(4,1,2,6) -167.2557 -DE/DX = 0.0 ! ! D6 D(4,1,2,10) 76.8 -DE/DX = -0.0004 ! ! D7 D(9,1,2,5) -72.5365 -DE/DX = 0.0004 ! ! D8 D(9,1,2,6) 92.099 -DE/DX = -0.0004 ! ! D9 D(9,1,2,10) -23.8453 -DE/DX = -0.0008 ! ! D10 D(2,1,9,10) 54.9848 -DE/DX = 0.0005 ! ! D11 D(2,1,9,11) 177.7451 -DE/DX = 0.0003 ! ! D12 D(2,1,9,12) -66.0603 -DE/DX = 0.0002 ! ! D13 D(3,1,9,10) 177.7439 -DE/DX = 0.0003 ! ! D14 D(3,1,9,11) -59.4958 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) 56.6988 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -66.0617 -DE/DX = 0.0002 ! ! D17 D(4,1,9,11) 56.6986 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) 172.8932 -DE/DX = -0.0001 ! ! D19 D(1,2,5,7) 178.2253 -DE/DX = -0.0004 ! ! D20 D(1,2,5,8) -27.007 -DE/DX = -0.0009 ! ! D21 D(1,2,5,13) 72.2114 -DE/DX = -0.001 ! ! D22 D(6,2,5,7) 13.613 -DE/DX = 0.0004 ! ! D23 D(6,2,5,8) 168.3807 -DE/DX = -0.0001 ! ! D24 D(6,2,5,13) -92.4009 -DE/DX = -0.0002 ! ! D25 D(10,2,5,7) 129.6786 -DE/DX = 0.0012 ! ! D26 D(10,2,5,8) -75.5537 -DE/DX = 0.0007 ! ! D27 D(10,2,5,13) 23.6647 -DE/DX = 0.0006 ! ! D28 D(1,2,10,9) 42.4374 -DE/DX = -0.0009 ! ! D29 D(1,2,10,13) 179.8131 -DE/DX = -0.0005 ! ! D30 D(1,2,10,14) -68.6916 -DE/DX = -0.0003 ! ! D31 D(5,2,10,9) 179.8136 -DE/DX = -0.0005 ! ! D32 D(5,2,10,13) -42.8107 -DE/DX = 0.0 ! ! D33 D(5,2,10,14) 68.6846 -DE/DX = 0.0001 ! ! D34 D(6,2,10,9) -68.6908 -DE/DX = -0.0003 ! ! D35 D(6,2,10,13) 68.6849 -DE/DX = 0.0001 ! ! D36 D(6,2,10,14) -179.8198 -DE/DX = 0.0002 ! ! D37 D(2,5,7,15) -126.826 -DE/DX = -0.0005 ! ! D38 D(8,5,7,15) 77.2461 -DE/DX = -0.0001 ! ! D39 D(13,5,7,15) -20.5179 -DE/DX = -0.0003 ! ! D40 D(2,5,13,10) -54.9878 -DE/DX = -0.0003 ! ! D41 D(2,5,13,15) -177.808 -DE/DX = 0.0 ! ! D42 D(2,5,13,16) 66.1191 -DE/DX = -0.0002 ! ! D43 D(7,5,13,10) -177.8063 -DE/DX = 0.0 ! ! D44 D(7,5,13,15) 59.3735 -DE/DX = 0.0003 ! ! D45 D(7,5,13,16) -56.6994 -DE/DX = 0.0001 ! ! D46 D(8,5,13,10) 66.1197 -DE/DX = -0.0002 ! ! D47 D(8,5,13,15) -56.7006 -DE/DX = 0.0001 ! ! D48 D(8,5,13,16) -172.7735 -DE/DX = -0.0001 ! ! D49 D(5,7,15,13) 49.3105 -DE/DX = -0.0004 ! ! D50 D(1,9,10,2) -23.8447 -DE/DX = -0.0008 ! ! D51 D(1,9,10,13) -72.5367 -DE/DX = 0.0004 ! ! D52 D(1,9,10,14) 92.0928 -DE/DX = -0.0004 ! ! D53 D(11,9,10,2) -130.6562 -DE/DX = -0.0006 ! ! D54 D(11,9,10,13) -179.3481 -DE/DX = 0.0005 ! ! D55 D(11,9,10,14) -14.7187 -DE/DX = -0.0003 ! ! D56 D(12,9,10,2) 76.8009 -DE/DX = -0.0004 ! ! D57 D(12,9,10,13) 28.1089 -DE/DX = 0.0008 ! ! D58 D(12,9,10,14) -167.2616 -DE/DX = 0.0 ! ! D59 D(2,10,13,5) 23.6647 -DE/DX = 0.0006 ! ! D60 D(2,10,13,15) 129.6764 -DE/DX = 0.0012 ! ! D61 D(2,10,13,16) -75.5558 -DE/DX = 0.0007 ! ! D62 D(9,10,13,5) 72.2134 -DE/DX = -0.001 ! ! D63 D(9,10,13,15) 178.2251 -DE/DX = -0.0004 ! ! D64 D(9,10,13,16) -27.0071 -DE/DX = -0.0009 ! ! D65 D(14,10,13,5) -92.3928 -DE/DX = -0.0002 ! ! D66 D(14,10,13,15) 13.6188 -DE/DX = 0.0004 ! ! D67 D(14,10,13,16) 168.3866 -DE/DX = -0.0001 ! ! D68 D(5,13,15,7) -20.5174 -DE/DX = -0.0003 ! ! D69 D(10,13,15,7) -126.8251 -DE/DX = -0.0005 ! ! D70 D(16,13,15,7) 77.247 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223878 -0.271046 0.673295 2 6 0 -0.037868 0.279564 1.130087 3 1 0 -2.162961 0.159481 0.967837 4 1 0 -1.262603 -1.313574 0.422157 5 6 0 1.190152 -0.228435 0.769905 6 1 0 -0.072557 1.261123 1.569558 7 1 0 2.092153 0.238961 1.118570 8 1 0 1.285693 -1.263627 0.505685 9 6 0 -1.161618 0.401245 -1.420541 10 6 0 0.072804 -0.105881 -1.791329 11 1 0 -2.061407 -0.062314 -1.780387 12 1 0 -1.255423 1.441397 -1.174145 13 6 0 1.253169 0.445399 -1.345605 14 1 0 0.104612 -1.087541 -2.230781 15 1 0 2.193838 0.011126 -1.628776 16 1 0 1.292511 1.483021 -1.076627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385081 0.000000 3 H 1.074237 2.134658 0.000000 4 H 1.073050 2.130547 1.810609 0.000000 5 C 2.416338 1.376890 3.381275 2.704527 0.000000 6 H 2.115743 1.076010 2.438334 3.059707 2.110133 7 H 3.384440 2.130439 4.258525 3.761615 1.074073 8 H 2.703933 2.126765 3.759260 2.550154 1.072643 9 C 2.200000 2.789861 2.601054 2.519193 3.274961 10 C 2.789809 2.948811 3.561187 2.853306 2.797035 11 H 2.601073 3.561243 2.759029 2.656113 4.135724 12 H 2.519224 2.853381 2.656129 3.184038 3.542387 13 C 3.274906 2.797022 4.135662 3.542326 2.221126 14 H 3.296242 3.631076 4.114378 2.993066 3.304630 15 H 4.130367 3.558637 5.074062 4.231801 2.611215 16 H 3.531457 2.843907 4.227514 4.073807 2.519769 6 7 8 9 10 6 H 0.000000 7 H 2.436016 0.000000 8 H 3.057946 1.812119 0.000000 9 C 3.296382 4.130429 3.531497 0.000000 10 C 3.631169 3.558679 2.843897 1.385084 0.000000 11 H 4.114504 5.074128 4.227570 1.074242 2.134683 12 H 2.993255 4.231862 4.073850 1.073046 2.130533 13 C 3.304713 2.611258 2.519742 2.416353 1.376895 14 H 4.471039 4.114375 2.985667 2.115729 1.076006 15 H 4.114411 2.758652 2.646818 3.384470 2.130469 16 H 2.985790 2.646885 3.169831 2.703936 2.126756 11 12 13 14 15 11 H 0.000000 12 H 1.810605 0.000000 13 C 3.381305 2.704523 0.000000 14 H 2.438356 3.059690 2.110125 0.000000 15 H 4.258578 3.761617 1.074075 2.436051 0.000000 16 H 3.759269 2.550139 1.072640 3.057935 1.812107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070254 -1.209238 0.253523 2 6 0 -1.442280 0.001894 -0.306125 3 1 0 -1.361999 -2.129424 -0.217782 4 1 0 -0.902599 -1.275547 1.311319 5 6 0 -1.081378 1.207074 0.253444 6 1 0 -1.804826 0.000416 -1.319216 7 1 0 -1.361779 2.129099 -0.220766 8 1 0 -0.895566 1.274595 1.307711 9 6 0 1.070517 -1.209060 -0.253522 10 6 0 1.442271 0.002157 0.306128 11 1 0 1.362433 -2.129201 0.217774 12 1 0 0.902910 -1.275388 -1.311321 13 6 0 1.081135 1.207270 -0.253449 14 1 0 1.804694 0.000755 1.319259 15 1 0 1.361312 2.129375 0.220744 16 1 0 0.895344 1.274738 -1.307719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600076 3.6429137 2.3215524 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17106 -11.17031 -11.16931 -11.16864 -11.15308 Alpha occ. eigenvalues -- -11.15306 -1.08902 -1.03983 -0.93935 -0.87983 Alpha occ. eigenvalues -- -0.75783 -0.74718 -0.65306 -0.63722 -0.60320 Alpha occ. eigenvalues -- -0.57921 -0.52966 -0.51298 -0.50399 -0.49580 Alpha occ. eigenvalues -- -0.47946 -0.30396 -0.29875 Alpha virt. eigenvalues -- 0.15561 0.17027 0.28187 0.28800 0.31336 Alpha virt. eigenvalues -- 0.31871 0.32717 0.32976 0.37688 0.38187 Alpha virt. eigenvalues -- 0.38743 0.38757 0.41737 0.53988 0.53996 Alpha virt. eigenvalues -- 0.58285 0.58698 0.87459 0.88057 0.88592 Alpha virt. eigenvalues -- 0.93190 0.98253 0.99766 1.06099 1.07127 Alpha virt. eigenvalues -- 1.07207 1.08270 1.11516 1.13315 1.18163 Alpha virt. eigenvalues -- 1.24156 1.30049 1.30377 1.31638 1.33923 Alpha virt. eigenvalues -- 1.34765 1.38096 1.40374 1.41033 1.43296 Alpha virt. eigenvalues -- 1.46204 1.51180 1.60749 1.64614 1.65797 Alpha virt. eigenvalues -- 1.75753 1.85940 1.97075 2.23000 2.26055 Alpha virt. eigenvalues -- 2.65564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300878 0.434448 0.389481 0.396586 -0.105616 -0.040641 2 C 0.434448 5.271422 -0.045992 -0.051656 0.448137 0.405792 3 H 0.389481 -0.045992 0.471504 -0.023641 0.003062 -0.002124 4 H 0.396586 -0.051656 -0.023641 0.470310 0.000644 0.002184 5 C -0.105616 0.448137 0.003062 0.000644 5.301119 -0.040993 6 H -0.040641 0.405792 -0.002124 0.002184 -0.040993 0.463930 7 H 0.003031 -0.046403 -0.000058 -0.000015 0.390133 -0.002128 8 H 0.000539 -0.051816 -0.000015 0.001809 0.397643 0.002195 9 C 0.105914 -0.036019 -0.006858 -0.011748 -0.016681 0.000154 10 C -0.036025 -0.037658 0.000504 -0.003529 -0.034653 0.000026 11 H -0.006858 0.000504 -0.000028 -0.000222 0.000123 -0.000007 12 H -0.011746 -0.003527 -0.000222 0.000509 0.000317 0.000255 13 C -0.016684 -0.034655 0.000123 0.000317 0.086797 0.000104 14 H 0.000155 0.000026 -0.000007 0.000256 0.000104 0.000003 15 H 0.000116 0.000478 0.000000 -0.000005 -0.005896 -0.000007 16 H 0.000310 -0.003706 -0.000005 0.000002 -0.011129 0.000262 7 8 9 10 11 12 1 C 0.003031 0.000539 0.105914 -0.036025 -0.006858 -0.011746 2 C -0.046403 -0.051816 -0.036019 -0.037658 0.000504 -0.003527 3 H -0.000058 -0.000015 -0.006858 0.000504 -0.000028 -0.000222 4 H -0.000015 0.001809 -0.011748 -0.003529 -0.000222 0.000509 5 C 0.390133 0.397643 -0.016681 -0.034653 0.000123 0.000317 6 H -0.002128 0.002195 0.000154 0.000026 -0.000007 0.000255 7 H 0.470288 -0.023530 0.000116 0.000478 0.000000 -0.000005 8 H -0.023530 0.468568 0.000310 -0.003707 -0.000005 0.000002 9 C 0.000116 0.000310 5.300874 0.434448 0.389481 0.396583 10 C 0.000478 -0.003707 0.434448 5.271414 -0.045989 -0.051658 11 H 0.000000 -0.000005 0.389481 -0.045989 0.471501 -0.023642 12 H -0.000005 0.000002 0.396583 -0.051658 -0.023642 0.470311 13 C -0.005895 -0.011131 -0.105612 0.448145 0.003062 0.000643 14 H -0.000007 0.000262 -0.040644 0.405790 -0.002124 0.002184 15 H -0.000050 -0.000241 0.003030 -0.046398 -0.000058 -0.000015 16 H -0.000241 0.000501 0.000539 -0.051817 -0.000015 0.001809 13 14 15 16 1 C -0.016684 0.000155 0.000116 0.000310 2 C -0.034655 0.000026 0.000478 -0.003706 3 H 0.000123 -0.000007 0.000000 -0.000005 4 H 0.000317 0.000256 -0.000005 0.000002 5 C 0.086797 0.000104 -0.005896 -0.011129 6 H 0.000104 0.000003 -0.000007 0.000262 7 H -0.005895 -0.000007 -0.000050 -0.000241 8 H -0.011131 0.000262 -0.000241 0.000501 9 C -0.105612 -0.040644 0.003030 0.000539 10 C 0.448145 0.405790 -0.046398 -0.051817 11 H 0.003062 -0.002124 -0.000058 -0.000015 12 H 0.000643 0.002184 -0.000015 0.001809 13 C 5.301119 -0.040995 0.390132 0.397641 14 H -0.040995 0.463941 -0.002128 0.002196 15 H 0.390132 -0.002128 0.470285 -0.023532 16 H 0.397641 0.002196 -0.023532 0.468573 Mulliken charges: 1 1 C -0.413888 2 C -0.249374 3 H 0.214274 4 H 0.218201 5 C -0.413110 6 H 0.210996 7 H 0.214287 8 H 0.218615 9 C -0.413888 10 C -0.249370 11 H 0.214276 12 H 0.218201 13 C -0.413111 14 H 0.210991 15 H 0.214289 16 H 0.218611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018588 2 C -0.038379 5 C 0.019792 9 C 0.018588 10 C -0.038379 13 C 0.019790 Electronic spatial extent (au): = 596.2308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0026 Z= 0.0000 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9488 YY= -35.6223 ZZ= -36.5971 XY= -0.0010 XZ= 1.9053 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2261 YY= 3.1005 ZZ= 2.1256 XY= -0.0010 XZ= 1.9053 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= 0.1856 ZZZ= 0.0002 XYY= 0.0002 XXY= -0.1965 XXZ= -0.0009 XZZ= -0.0001 YZZ= 0.0181 YYZ= 0.0000 XYZ= 0.0423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.2479 YYYY= -307.7776 ZZZZ= -87.1110 XXXY= -0.0074 XXXZ= 13.6289 YYYX= -0.0025 YYYZ= 0.0013 ZZZX= 2.6016 ZZZY= 0.0004 XXYY= -116.7315 XXZZ= -79.0868 YYZZ= -68.7597 XXYZ= 0.0005 YYXZ= 4.1436 ZZXY= -0.0003 N-N= 2.274836982556D+02 E-N=-9.932359874974D+02 KE= 2.311106139586D+02 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RHF|3-21G|C6H10|TC1411|21-Oct-2013 |0||# opt=modredundant hf/3-21g geom=connectivity||frozen allyl opt||0 ,1|C,-1.2238777003,-0.2710458431,0.6732951589|C,-0.0378680168,0.279563 7942,1.1300874979|H,-2.1629609877,0.1594809865,0.9678365319|H,-1.26260 31338,-1.3135744905,0.4221567086|C,1.1901519285,-0.2284347509,0.769904 833|H,-0.0725569728,1.2611233605,1.5695578017|H,2.0921529778,0.2389605 605,1.1185703768|H,1.2856929121,-1.2636268097,0.5056849365|C,-1.161618 1361,0.4012445954,-1.4205405503|C,0.0728037716,-0.1058805761,-1.791328 546|H,-2.0614065402,-0.0623143781,-1.7803869553|H,-1.2554226762,1.4413 97498,-1.1741446651|C,1.2531692,0.4453985394,-1.3456045526|H,0.1046117 363,-1.087541257,-2.2307811843|H,2.1938379182,0.011125727,-1.628775581 5|H,1.2925113792,1.4830207038,-1.0766267105||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6147839|RMSD=6.067e-009|RMSF=3.527e-003|Dipole=0.001 0122,0.0000149,0.0000691|Quadrupole=2.2996431,1.3272386,-3.6268816,-0. 0472264,0.1780756,1.8233285|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:22:21 2013.