Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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 28-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411hexadienegauche6.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.86752 1.79468 0.04302 H -2.70062 0.76627 0.2868 H -2.37789 2.0265 -0.8797 C -4.37954 2.04948 -0.10002 H -4.78436 3.01196 0.13377 C -5.19739 1.0547 -0.52202 H -4.79257 0.09223 -0.75582 H -6.24796 1.23174 -0.62141 C -2.3004 2.68635 1.16324 H -1.24984 2.50931 1.26263 H -2.46729 3.71475 0.91947 C -3.0051 2.35269 2.49128 H -2.4838 2.47145 3.41812 C -4.28548 1.90866 2.48606 H -4.80678 1.78991 1.55921 H -4.77511 1.67684 3.40878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.3552 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -30.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 90.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -180.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -180.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 60.0 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0001 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.9999 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.9999 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 0.0001 estimate D2E/DX2 ! ! D20 D(1,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867515 1.794677 0.043020 2 1 0 -2.700620 0.766271 0.286796 3 1 0 -2.377887 2.026504 -0.879705 4 6 0 -4.379538 2.049484 -0.100025 5 1 0 -4.784358 3.011959 0.133775 6 6 0 -5.197395 1.054700 -0.522021 7 1 0 -4.792574 0.092226 -0.755822 8 1 0 -6.247956 1.231742 -0.621411 9 6 0 -2.300397 2.686348 1.163243 10 1 0 -1.249836 2.509306 1.262631 11 1 0 -2.467292 3.714754 0.919467 12 6 0 -3.005095 2.352690 2.491276 13 1 0 -2.483796 2.471446 3.418122 14 6 0 -4.285478 1.908663 2.486056 15 1 0 -4.806777 1.789907 1.559210 16 1 0 -4.775106 1.676836 3.408781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.272510 3.067328 2.790944 1.070000 0.000000 6 C 2.509019 2.640315 3.003658 1.355200 2.105120 7 H 2.691159 2.432624 3.096367 2.105120 3.052261 8 H 3.490808 3.691219 3.959266 2.105120 2.425200 9 C 1.540000 2.148263 2.148263 2.514809 2.708485 10 H 2.148263 2.468846 2.468846 3.444314 3.744306 11 H 2.148263 3.024610 2.468846 2.732978 2.545589 12 C 2.514809 2.732978 3.444314 2.948875 3.026256 13 H 3.463607 3.572092 4.322095 4.018613 4.046194 14 C 2.827019 2.941697 3.870547 2.591620 2.645632 15 H 2.461624 2.665102 3.450187 1.732909 1.877706 16 H 3.870547 3.857384 4.925447 3.550642 3.536708 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.727598 4.077159 4.569911 0.000000 10 H 4.569911 4.739981 5.492084 1.070000 0.000000 11 H 4.075197 4.619116 4.778395 1.070000 1.747303 12 C 3.946000 4.341478 4.632655 1.540000 2.148263 13 H 4.989541 5.330381 5.658939 2.272510 2.483995 14 C 3.257203 3.750515 3.737097 2.509019 3.327561 15 H 2.241569 2.870835 2.672761 2.691159 3.641061 16 H 4.002072 4.455919 4.313912 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 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 0.251130 -1.131929 -0.303378 2 1 0 0.299821 -0.925142 -1.352076 3 1 0 0.592503 -2.129347 -0.120292 4 6 0 1.144789 -0.135558 0.458344 5 1 0 0.893271 0.153076 1.457508 6 6 0 2.249766 0.375682 -0.136826 7 1 0 2.501284 0.087047 -1.135990 8 1 0 2.870685 1.067964 0.392423 9 6 0 -1.203930 -0.990381 0.180736 10 1 0 -1.824848 -1.682665 -0.348512 11 1 0 -1.252621 -1.197168 1.229434 12 6 0 -1.695252 0.445156 -0.082772 13 1 0 -2.731386 0.628883 -0.276607 14 6 0 -0.815310 1.475730 -0.069158 15 1 0 0.220823 1.292002 0.124677 16 1 0 -1.156684 2.473148 -0.252244 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7228389 2.8316936 2.0752902 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 226.4393743897 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= 8.92D-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=4723774. 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) = -231.651689261 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.18276 -11.17017 -11.16858 -11.16575 -11.15481 Alpha occ. eigenvalues -- -11.14227 -1.10750 -1.03026 -0.97382 -0.86656 Alpha occ. eigenvalues -- -0.77475 -0.74208 -0.65620 -0.63123 -0.62348 Alpha occ. eigenvalues -- -0.56613 -0.54928 -0.53747 -0.50016 -0.48384 Alpha occ. eigenvalues -- -0.46958 -0.34628 -0.33457 Alpha virt. eigenvalues -- 0.17407 0.18672 0.28546 0.30241 0.30493 Alpha virt. eigenvalues -- 0.32305 0.35224 0.36199 0.36882 0.38171 Alpha virt. eigenvalues -- 0.39889 0.40851 0.44032 0.49877 0.50877 Alpha virt. eigenvalues -- 0.56504 0.59734 0.86809 0.93776 0.94391 Alpha virt. eigenvalues -- 0.96474 0.99490 1.01205 1.02791 1.05185 Alpha virt. eigenvalues -- 1.08210 1.08787 1.10221 1.13616 1.16061 Alpha virt. eigenvalues -- 1.16410 1.25736 1.31445 1.34135 1.35563 Alpha virt. eigenvalues -- 1.36839 1.39685 1.40772 1.42557 1.44154 Alpha virt. eigenvalues -- 1.47834 1.52810 1.55300 1.67502 1.72554 Alpha virt. eigenvalues -- 1.77728 1.92741 2.03555 2.13718 2.40648 Alpha virt. eigenvalues -- 2.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431528 0.388866 0.386795 0.263831 -0.030768 -0.083732 2 H 0.388866 0.475962 -0.019759 -0.047037 0.001726 0.000588 3 H 0.386795 -0.019759 0.485133 -0.044973 0.000592 -0.001108 4 C 0.263831 -0.047037 -0.044973 5.510651 0.401697 0.531763 5 H -0.030768 0.001726 0.000592 0.401697 0.429061 -0.038106 6 C -0.083732 0.000588 -0.001108 0.531763 -0.038106 5.229930 7 H -0.001073 0.001544 0.000239 -0.055565 0.001877 0.402773 8 H 0.002623 0.000053 -0.000054 -0.054704 -0.001027 0.396310 9 C 0.256483 -0.043205 -0.043014 -0.091873 -0.001617 0.003212 10 H -0.038566 -0.001788 -0.002390 0.003942 0.000015 -0.000068 11 H -0.045166 0.003266 -0.000503 -0.002285 0.001525 0.000019 12 C -0.087072 0.000847 0.004115 0.010180 0.001513 0.001333 13 H 0.001937 -0.000002 -0.000028 -0.000086 -0.000027 -0.000008 14 C -0.007051 0.002866 -0.000128 -0.074395 -0.006076 -0.019935 15 H -0.007408 0.000115 0.000399 -0.033223 -0.008424 -0.015042 16 H 0.000086 -0.000032 0.000001 0.000436 0.000103 0.000329 7 8 9 10 11 12 1 C -0.001073 0.002623 0.256483 -0.038566 -0.045166 -0.087072 2 H 0.001544 0.000053 -0.043205 -0.001788 0.003266 0.000847 3 H 0.000239 -0.000054 -0.043014 -0.002390 -0.000503 0.004115 4 C -0.055565 -0.054704 -0.091873 0.003942 -0.002285 0.010180 5 H 0.001877 -0.001027 -0.001617 0.000015 0.001525 0.001513 6 C 0.402773 0.396310 0.003212 -0.000068 0.000019 0.001333 7 H 0.459313 -0.018259 0.000032 0.000000 0.000002 -0.000019 8 H -0.018259 0.465950 -0.000077 0.000001 0.000001 -0.000006 9 C 0.000032 -0.000077 5.452262 0.391116 0.383625 0.265849 10 H 0.000000 0.000001 0.391116 0.494709 -0.023936 -0.043962 11 H 0.000002 0.000001 0.383625 -0.023936 0.502160 -0.046853 12 C -0.000019 -0.000006 0.265849 -0.043962 -0.046853 5.314679 13 H 0.000000 0.000000 -0.031421 -0.001509 0.000706 0.403996 14 C 0.000078 0.000074 -0.079077 0.002485 -0.000209 0.517072 15 H 0.000197 0.000457 -0.001324 -0.000037 0.000306 -0.057532 16 H 0.000002 -0.000002 0.002603 -0.000049 -0.000065 -0.048182 13 14 15 16 1 C 0.001937 -0.007051 -0.007408 0.000086 2 H -0.000002 0.002866 0.000115 -0.000032 3 H -0.000028 -0.000128 0.000399 0.000001 4 C -0.000086 -0.074395 -0.033223 0.000436 5 H -0.000027 -0.006076 -0.008424 0.000103 6 C -0.000008 -0.019935 -0.015042 0.000329 7 H 0.000000 0.000078 0.000197 0.000002 8 H 0.000000 0.000074 0.000457 -0.000002 9 C -0.031421 -0.079077 -0.001324 0.002603 10 H -0.001509 0.002485 -0.000037 -0.000049 11 H 0.000706 -0.000209 0.000306 -0.000065 12 C 0.403996 0.517072 -0.057532 -0.048182 13 H 0.446134 -0.039832 0.001787 -0.001821 14 C -0.039832 5.359625 0.395034 0.394797 15 H 0.001787 0.395034 0.445822 -0.016262 16 H -0.001821 0.394797 -0.016262 0.464147 Mulliken charges: 1 1 C -0.431312 2 H 0.235991 3 H 0.234685 4 C -0.318360 5 H 0.247935 6 C -0.408260 7 H 0.208859 8 H 0.208659 9 C -0.463575 10 H 0.220034 11 H 0.227409 12 C -0.235958 13 H 0.220174 14 C -0.445326 15 H 0.295135 16 H 0.203909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039363 4 C -0.070425 6 C 0.009259 9 C -0.016132 12 C -0.015783 14 C 0.053718 Electronic spatial extent (au): = 641.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1838 Y= -0.4664 Z= 0.0702 Tot= 0.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1228 YY= -38.5299 ZZ= -39.3476 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1227 YY= 0.4702 ZZ= -0.3475 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2041 YYY= -0.2077 ZZZ= 0.9524 XYY= -1.1448 XXY= 4.0853 XXZ= -3.9043 XZZ= 3.2551 YZZ= -2.2726 YYZ= -0.5994 XYZ= 2.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.6209 YYYY= -261.0981 ZZZZ= -77.3454 XXXY= 12.6603 XXXZ= -0.4426 YYYX= -2.6772 YYYZ= -0.8281 ZZZX= -3.1827 ZZZY= 1.7341 XXYY= -131.7911 XXZZ= -102.9548 YYZZ= -62.3089 XXYZ= 3.1698 YYXZ= 4.0839 ZZXY= 3.9303 N-N= 2.264393743897D+02 E-N=-9.911394143812D+02 KE= 2.313123958840D+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 -0.019333307 0.022629155 0.009928429 2 1 0.000852877 -0.008440967 0.000416261 3 1 0.004174586 0.001923889 -0.010301527 4 6 -0.013006193 -0.050900699 -0.056195245 5 1 0.003610533 0.005359725 -0.004736089 6 6 0.025509860 0.043890677 0.004219100 7 1 -0.003518198 -0.003766654 0.000317595 8 1 -0.002930319 -0.004208590 -0.002561132 9 6 -0.008756009 -0.017469110 0.016505014 10 1 0.010633158 0.001654377 0.000667743 11 1 0.001882395 0.011608321 -0.002758232 12 6 -0.044429449 -0.013635171 -0.014498541 13 1 0.004095193 0.002387854 0.000666173 14 6 0.044984192 0.016470355 0.021910749 15 1 -0.000702156 -0.006473343 0.034073946 16 1 -0.003067161 -0.001029819 0.002345755 ------------------------------------------------------------------- Cartesian Forces: Max 0.056195245 RMS 0.018887934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158390613 RMS 0.035706886 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.09776783D-01 EMin= 2.36824031D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.28189778 RMS(Int)= 0.01538466 Iteration 2 RMS(Cart)= 0.05109380 RMS(Int)= 0.00095574 Iteration 3 RMS(Cart)= 0.00118903 RMS(Int)= 0.00083909 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00083909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00834 0.00000 0.00660 0.00660 2.02861 R2 2.02201 0.01121 0.00000 0.00887 0.00887 2.03088 R3 2.91018 -0.00561 0.00000 -0.00522 -0.00522 2.90496 R4 2.91018 0.04081 0.00000 0.03796 0.03796 2.94814 R5 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R6 2.56096 -0.03848 0.00000 -0.02366 -0.02366 2.53730 R7 2.02201 0.00199 0.00000 0.00157 0.00157 2.02358 R8 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R9 2.02201 0.01023 0.00000 0.00809 0.00809 2.03010 R10 2.02201 0.01149 0.00000 0.00909 0.00909 2.03110 R11 2.91018 0.03846 0.00000 0.03578 0.03578 2.94596 R12 2.02201 0.00284 0.00000 0.00224 0.00224 2.02425 R13 2.56096 -0.04210 0.00000 -0.02588 -0.02588 2.53508 R14 2.02201 -0.02845 0.00000 -0.02251 -0.02251 1.99950 R15 2.02201 0.00365 0.00000 0.00289 0.00289 2.02489 A1 1.91063 0.01191 0.00000 0.00542 0.00460 1.91523 A2 1.91063 -0.01104 0.00000 -0.00043 -0.00183 1.90880 A3 1.91063 -0.02105 0.00000 -0.01552 -0.01724 1.89340 A4 1.91063 -0.04609 0.00000 -0.05900 -0.05802 1.85262 A5 1.91063 -0.02750 0.00000 -0.03320 -0.03182 1.87882 A6 1.91063 0.09377 0.00000 0.10273 0.10263 2.01327 A7 2.09440 -0.01103 0.00000 -0.01251 -0.01254 2.08185 A8 2.09440 0.01405 0.00000 0.01505 0.01501 2.10941 A9 2.09440 -0.00302 0.00000 -0.00254 -0.00258 2.09182 A10 2.09440 0.00245 0.00000 0.00305 0.00305 2.09744 A11 2.09440 0.00397 0.00000 0.00494 0.00494 2.09933 A12 2.09440 -0.00641 0.00000 -0.00799 -0.00799 2.08641 A13 1.91063 -0.04085 0.00000 -0.04479 -0.04267 1.86796 A14 1.91063 -0.04267 0.00000 -0.03996 -0.04252 1.86811 A15 1.91063 0.15839 0.00000 0.17380 0.17408 2.08472 A16 1.91063 0.01880 0.00000 0.00684 0.00404 1.91467 A17 1.91063 -0.06462 0.00000 -0.07676 -0.07561 1.83502 A18 1.91063 -0.02905 0.00000 -0.01913 -0.02095 1.88968 A19 2.09440 -0.06691 0.00000 -0.07235 -0.07235 2.02205 A20 2.09440 0.12627 0.00000 0.13528 0.13528 2.22968 A21 2.09440 -0.05936 0.00000 -0.06294 -0.06294 2.03146 A22 2.09440 0.02518 0.00000 0.03136 0.03136 2.12575 A23 2.09440 -0.01096 0.00000 -0.01364 -0.01365 2.08075 A24 2.09440 -0.01423 0.00000 -0.01772 -0.01772 2.07667 D1 2.61799 0.01719 0.00000 0.02865 0.02893 2.64692 D2 -0.52360 0.00968 0.00000 0.01309 0.01340 -0.51020 D3 -1.57080 -0.00321 0.00000 -0.00110 -0.00041 -1.57121 D4 1.57080 -0.01071 0.00000 -0.01667 -0.01594 1.55485 D5 0.52360 -0.00769 0.00000 -0.01499 -0.01601 0.50759 D6 -2.61799 -0.01520 0.00000 -0.03055 -0.03154 -2.64953 D7 1.04720 0.00503 0.00000 0.01328 0.01284 1.06003 D8 3.14159 -0.02309 0.00000 -0.03024 -0.02984 3.11175 D9 -1.04720 0.01219 0.00000 0.02830 0.02833 -1.01887 D10 -1.04720 0.02017 0.00000 0.03649 0.03582 -1.01138 D11 1.04720 -0.00795 0.00000 -0.00703 -0.00685 1.04034 D12 -3.14159 0.02734 0.00000 0.05150 0.05131 -3.09028 D13 3.14159 0.03604 0.00000 0.06617 0.06596 -3.07563 D14 -1.04720 0.00792 0.00000 0.02265 0.02329 -1.02391 D15 1.04720 0.04320 0.00000 0.08118 0.08145 1.12865 D16 0.00000 0.00539 0.00000 0.01097 0.01100 0.01100 D17 -3.14159 0.00446 0.00000 0.00916 0.00919 -3.13240 D18 3.14159 -0.00211 0.00000 -0.00459 -0.00462 3.13697 D19 0.00000 -0.00304 0.00000 -0.00641 -0.00643 -0.00643 D20 2.61799 -0.00476 0.00000 -0.00991 -0.01163 2.60637 D21 -0.52360 -0.00456 0.00000 -0.00950 -0.01121 -0.53481 D22 0.52360 -0.01214 0.00000 -0.01447 -0.01286 0.51074 D23 -2.61799 -0.01195 0.00000 -0.01406 -0.01245 -2.63044 D24 -1.57080 0.02218 0.00000 0.03587 0.03598 -1.53482 D25 1.57080 0.02238 0.00000 0.03628 0.03639 1.60719 D26 0.00000 0.00316 0.00000 0.00613 0.00613 0.00613 D27 -3.14159 0.00006 0.00000 0.00010 0.00010 -3.14149 D28 -3.14159 0.00336 0.00000 0.00654 0.00654 -3.13505 D29 0.00000 0.00026 0.00000 0.00051 0.00051 0.00052 Item Value Threshold Converged? Maximum Force 0.158391 0.000450 NO RMS Force 0.035707 0.000300 NO Maximum Displacement 1.252699 0.001800 NO RMS Displacement 0.326013 0.001200 NO Predicted change in Energy=-8.615878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.947870 1.776790 -0.000947 2 1 0 -2.791126 0.737184 0.215931 3 1 0 -2.389129 2.053112 -0.876401 4 6 0 -4.427590 2.007731 -0.347651 5 1 0 -4.869300 2.962934 -0.148783 6 6 0 -5.162971 1.035462 -0.910414 7 1 0 -4.725399 0.079850 -1.115394 8 1 0 -6.190907 1.209172 -1.155854 9 6 0 -2.402375 2.618970 1.193642 10 1 0 -1.352700 2.405548 1.275590 11 1 0 -2.542984 3.653795 0.939510 12 6 0 -2.978401 2.384121 2.623090 13 1 0 -2.300539 2.557507 3.434190 14 6 0 -4.217563 1.991756 2.954994 15 1 0 -4.953885 1.791101 2.222110 16 1 0 -4.468881 1.872480 3.989781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073492 0.000000 3 H 1.074693 1.756831 0.000000 4 C 1.537240 2.147074 2.106409 0.000000 5 H 2.262893 3.066885 2.740156 1.071013 0.000000 6 C 2.506665 2.642588 2.954822 1.342682 2.093197 7 H 2.698371 2.438427 3.067416 2.096389 3.044211 8 H 3.489024 3.696360 3.904337 2.097660 2.415889 9 C 1.560089 2.155960 2.146031 2.617383 2.829512 10 H 2.137628 2.444460 2.414427 3.499731 3.834839 11 H 2.138117 3.015255 2.425570 2.813903 2.659590 12 C 2.693577 2.922651 3.564161 3.326728 3.404967 13 H 3.581721 3.729804 4.340905 4.373662 4.427256 14 C 3.224271 3.333337 4.245766 3.309355 3.316833 15 H 2.994375 3.132574 4.030806 2.632031 2.646031 16 H 4.271832 4.283188 5.295066 4.339737 4.298505 6 7 8 9 10 6 C 0.000000 7 H 1.070832 0.000000 8 H 1.071012 1.850600 0.000000 9 C 3.815160 4.144300 4.675536 0.000000 10 H 4.601512 4.743498 5.545402 1.074282 0.000000 11 H 4.140317 4.664617 4.865601 1.074811 1.757227 12 C 4.367709 4.726302 5.097167 1.558936 2.111663 13 H 5.420860 5.719917 6.166155 2.243702 2.362423 14 C 4.092636 4.525631 4.626618 2.605891 3.346500 15 H 3.229150 3.757595 3.644105 2.872858 3.773854 16 H 5.019390 5.416838 5.466526 3.556134 4.166723 11 12 13 14 15 11 H 0.000000 12 C 2.153161 0.000000 13 H 2.735700 1.071188 0.000000 14 C 3.103026 1.341505 2.055404 0.000000 15 H 3.305622 2.101189 3.016084 1.058088 0.000000 16 H 4.023223 2.085941 2.340866 1.071528 1.834806 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 0.553522 -1.007068 -0.288315 2 1 0 0.568854 -0.805318 -1.342567 3 1 0 1.027427 -1.951579 -0.092666 4 6 0 1.391847 0.052022 0.445610 5 1 0 1.147225 0.305000 1.457159 6 6 0 2.432676 0.646851 -0.159079 7 1 0 2.684435 0.394715 -1.168895 8 1 0 3.015647 1.377451 0.363832 9 6 0 -0.932812 -1.119266 0.172226 10 1 0 -1.370548 -1.934508 -0.373529 11 1 0 -0.920637 -1.350878 1.221715 12 6 0 -1.897385 0.084844 -0.051380 13 1 0 -2.926853 -0.164631 -0.210756 14 6 0 -1.590757 1.390730 -0.067973 15 1 0 -0.599538 1.732512 0.074224 16 1 0 -2.368565 2.108555 -0.235044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8299708 2.1987265 1.7198869 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 217.0105487586 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= 9.56D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994575 0.002178 -0.008150 -0.103682 Ang= 11.94 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=4723157. 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) = -231.679741654 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0025 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 -0.018612119 0.011557384 0.015141175 2 1 0.000879593 -0.007049666 -0.002324702 3 1 0.009172080 0.000362962 -0.004063941 4 6 -0.006087808 -0.034863745 -0.009379390 5 1 0.002065638 0.003921517 0.000804398 6 6 0.016411385 0.031453437 0.016884765 7 1 -0.003544625 -0.003482812 -0.001099129 8 1 -0.001252100 -0.003732290 -0.003088792 9 6 -0.014039273 -0.009578460 0.013387659 10 1 0.008543820 0.004240185 -0.003224915 11 1 0.004346137 0.009522018 0.000953919 12 6 -0.030782722 -0.012968560 -0.011022931 13 1 0.006484182 0.003253355 -0.001328924 14 6 0.038841162 0.011719692 -0.006970867 15 1 -0.008644108 -0.003603089 -0.004999222 16 1 -0.003781243 -0.000751926 0.000330896 ------------------------------------------------------------------- Cartesian Forces: Max 0.038841162 RMS 0.012595645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029434279 RMS 0.007597716 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.81D-02 DEPred=-8.62D-02 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00249 0.01220 0.01226 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03460 Eigenvalues --- 0.03977 0.05308 0.05423 0.09558 0.10181 Eigenvalues --- 0.13021 0.13433 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.21913 0.22044 Eigenvalues --- 0.22146 0.27983 0.28471 0.28519 0.36954 Eigenvalues --- 0.37056 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52471 Eigenvalues --- 0.53927 0.98878 RFO step: Lambda=-7.95502325D-03 EMin= 2.36785835D-03 Quartic linear search produced a step of -0.20057. Iteration 1 RMS(Cart)= 0.09606430 RMS(Int)= 0.00190261 Iteration 2 RMS(Cart)= 0.00318137 RMS(Int)= 0.00013643 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00013639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.00649 -0.00132 0.01697 0.01565 2.04425 R2 2.03088 0.00817 -0.00178 0.02166 0.01988 2.05076 R3 2.90496 -0.00925 0.00105 -0.02766 -0.02662 2.87835 R4 2.94814 -0.00853 -0.00761 -0.00539 -0.01300 2.93514 R5 2.02392 0.00279 -0.00038 0.00684 0.00646 2.03038 R6 2.53730 -0.02923 0.00474 -0.05551 -0.05076 2.48654 R7 2.02358 0.00187 -0.00032 0.00473 0.00441 2.02799 R8 2.02392 0.00130 -0.00038 0.00371 0.00333 2.02725 R9 2.03010 0.00726 -0.00162 0.01935 0.01773 2.04783 R10 2.03110 0.00837 -0.00182 0.02220 0.02037 2.05147 R11 2.94596 -0.02243 -0.00718 -0.04430 -0.05148 2.89448 R12 2.02425 0.00362 -0.00045 0.00875 0.00830 2.03255 R13 2.53508 -0.02943 0.00519 -0.05700 -0.05181 2.48326 R14 1.99950 0.01016 0.00451 0.00998 0.01449 2.01399 R15 2.02489 0.00129 -0.00058 0.00417 0.00359 2.02849 A1 1.91523 -0.00252 -0.00092 -0.00625 -0.00696 1.90827 A2 1.90880 0.00088 0.00037 -0.01481 -0.01413 1.89467 A3 1.89340 0.00435 0.00346 -0.00075 0.00299 1.89639 A4 1.85262 0.00545 0.01164 0.01899 0.03047 1.88309 A5 1.87882 -0.00123 0.00638 -0.01688 -0.01086 1.86796 A6 2.01327 -0.00702 -0.02059 0.01902 -0.00160 2.01167 A7 2.08185 -0.00906 0.00252 -0.04105 -0.03854 2.04332 A8 2.10941 0.01126 -0.00301 0.04591 0.04290 2.15231 A9 2.09182 -0.00220 0.00052 -0.00481 -0.00430 2.08752 A10 2.09744 0.00307 -0.00061 0.01571 0.01510 2.11254 A11 2.09933 0.00318 -0.00099 0.01690 0.01591 2.11524 A12 2.08641 -0.00625 0.00160 -0.03261 -0.03101 2.05540 A13 1.86796 0.00508 0.00856 0.00980 0.01816 1.88612 A14 1.86811 0.00851 0.00853 0.00331 0.01194 1.88005 A15 2.08472 -0.02024 -0.03492 0.00216 -0.03284 2.05188 A16 1.91467 -0.00595 -0.00081 -0.01500 -0.01527 1.89940 A17 1.83502 0.00792 0.01517 0.01451 0.02974 1.86476 A18 1.88968 0.00464 0.00420 -0.01640 -0.01195 1.87773 A19 2.02205 -0.00423 0.01451 -0.05342 -0.03891 1.98314 A20 2.22968 -0.00432 -0.02713 0.04263 0.01549 2.24517 A21 2.03146 0.00855 0.01262 0.01079 0.02341 2.05487 A22 2.12575 0.00139 -0.00629 0.01780 0.01150 2.13725 A23 2.08075 0.00297 0.00274 0.00928 0.01201 2.09276 A24 2.07667 -0.00437 0.00355 -0.02712 -0.02357 2.05310 D1 2.64692 0.00138 -0.00580 0.07773 0.07195 2.71887 D2 -0.51020 0.00086 -0.00269 0.08079 0.07807 -0.43213 D3 -1.57121 0.00189 0.00008 0.07322 0.07311 -1.49810 D4 1.55485 0.00136 0.00320 0.07628 0.07923 1.63409 D5 0.50759 0.00000 0.00321 0.07668 0.08014 0.58773 D6 -2.64953 -0.00052 0.00633 0.07975 0.08626 -2.56327 D7 1.06003 0.00083 -0.00257 -0.04326 -0.04580 1.01423 D8 3.11175 0.00078 0.00599 -0.05406 -0.04807 3.06368 D9 -1.01887 -0.00036 -0.00568 -0.07196 -0.07762 -1.09649 D10 -1.01138 0.00213 -0.00718 -0.02606 -0.03320 -1.04458 D11 1.04034 0.00208 0.00137 -0.03685 -0.03547 1.00487 D12 -3.09028 0.00094 -0.01029 -0.05475 -0.06502 3.12788 D13 -3.07563 0.00043 -0.01323 -0.04985 -0.06310 -3.13873 D14 -1.02391 0.00038 -0.00467 -0.06064 -0.06537 -1.08928 D15 1.12865 -0.00077 -0.01634 -0.07854 -0.09492 1.03373 D16 0.01100 0.00123 -0.00221 0.01810 0.01585 0.02685 D17 -3.13240 0.00141 -0.00184 0.02329 0.02141 -3.11100 D18 3.13697 0.00065 0.00093 0.02087 0.02184 -3.12438 D19 -0.00643 0.00082 0.00129 0.02606 0.02739 0.02096 D20 2.60637 0.00099 0.00233 0.08172 0.08415 2.69052 D21 -0.53481 0.00093 0.00225 0.07884 0.08122 -0.45359 D22 0.51074 0.00085 0.00258 0.05572 0.05799 0.56873 D23 -2.63044 0.00080 0.00250 0.05284 0.05506 -2.57538 D24 -1.53482 0.00149 -0.00722 0.07341 0.06635 -1.46846 D25 1.60719 0.00144 -0.00730 0.07053 0.06342 1.67061 D26 0.00613 0.00093 -0.00123 0.01790 0.01670 0.02283 D27 -3.14149 0.00039 -0.00002 0.00959 0.00960 -3.13189 D28 -3.13505 0.00087 -0.00131 0.01502 0.01368 -3.12137 D29 0.00052 0.00034 -0.00010 0.00671 0.00658 0.00710 Item Value Threshold Converged? Maximum Force 0.029434 0.000450 NO RMS Force 0.007598 0.000300 NO Maximum Displacement 0.284281 0.001800 NO RMS Displacement 0.094760 0.001200 NO Predicted change in Energy=-3.359566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922816 1.802354 -0.007290 2 1 0 -2.746671 0.751096 0.177260 3 1 0 -2.360632 2.112728 -0.882109 4 6 0 -4.402872 2.000443 -0.307618 5 1 0 -4.813439 2.975664 -0.121122 6 6 0 -5.177090 1.049585 -0.784939 7 1 0 -4.794946 0.063054 -0.964959 8 1 0 -6.209486 1.234457 -1.010372 9 6 0 -2.376129 2.616629 1.197095 10 1 0 -1.321350 2.392054 1.303555 11 1 0 -2.487914 3.670427 0.961458 12 6 0 -3.021138 2.377472 2.565617 13 1 0 -2.369942 2.596299 3.393223 14 6 0 -4.234878 1.953760 2.837877 15 1 0 -4.935539 1.697928 2.076654 16 1 0 -4.546779 1.843561 3.859064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081771 0.000000 3 H 1.085215 1.767860 0.000000 4 C 1.523156 2.130488 2.124475 0.000000 5 H 2.228020 3.051109 2.709248 1.074431 0.000000 6 C 2.500630 2.630943 3.012002 1.315819 2.069463 7 H 2.728949 2.444074 3.183381 2.083098 3.032442 8 H 3.482942 3.692587 3.949872 2.084335 2.402398 9 C 1.553208 2.158143 2.139450 2.598372 2.794116 10 H 2.151918 2.448024 2.436237 3.499288 3.816410 11 H 2.148793 3.033877 2.416891 2.840152 2.657582 12 C 2.638235 2.902531 3.520394 3.210424 3.284623 13 H 3.535465 3.726811 4.302603 4.264279 4.297118 14 C 3.136783 3.277200 4.168496 3.150323 3.183504 15 H 2.899100 3.048824 3.944170 2.461707 2.545140 16 H 4.193763 4.241409 5.227849 4.172117 4.146643 6 7 8 9 10 6 C 0.000000 7 H 1.073166 0.000000 8 H 1.072772 1.837165 0.000000 9 C 3.772197 4.128668 4.634430 0.000000 10 H 4.585931 4.757758 5.530656 1.083663 0.000000 11 H 4.141302 4.695382 4.865404 1.085592 1.764125 12 C 4.199720 4.579072 4.925419 1.531694 2.117143 13 H 5.265876 5.593901 5.999031 2.196231 2.346907 14 C 3.850986 4.283691 4.384688 2.566419 3.321880 15 H 2.944047 3.456007 3.371568 2.858009 3.760565 16 H 4.753363 5.148105 5.181410 3.520715 4.151489 11 12 13 14 15 11 H 0.000000 12 C 2.128236 0.000000 13 H 2.661043 1.075580 0.000000 14 C 3.085413 1.314086 2.049208 0.000000 15 H 3.335458 2.089449 3.020383 1.065756 0.000000 16 H 3.996559 2.070180 2.349945 1.073429 1.830117 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 0.500256 -1.054441 -0.280499 2 1 0 0.549548 -0.871068 -1.345474 3 1 0 0.924403 -2.029542 -0.063776 4 6 0 1.346735 -0.007204 0.431380 5 1 0 1.100762 0.206947 1.455117 6 6 0 2.349941 0.622616 -0.141583 7 1 0 2.605734 0.438081 -1.167352 8 1 0 2.941466 1.334565 0.400696 9 6 0 -0.992245 -1.102523 0.146800 10 1 0 -1.480481 -1.883062 -0.424784 11 1 0 -1.026227 -1.365723 1.199454 12 6 0 -1.824072 0.170107 -0.039117 13 1 0 -2.877017 -0.016270 -0.155058 14 6 0 -1.417075 1.419198 -0.069888 15 1 0 -0.389724 1.688341 0.019269 16 1 0 -2.129714 2.211217 -0.200652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7288467 2.3824084 1.8148903 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 220.1130041577 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= 9.08D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.004860 0.001579 0.018949 Ang= -2.25 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=4723343. 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) = -231.684739469 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0018 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 -0.006463768 0.001448040 0.008117435 2 1 0.002192869 -0.001532484 -0.002753119 3 1 0.001972832 -0.002185700 -0.000546288 4 6 0.005375088 -0.000155237 0.001454440 5 1 0.001439380 0.002482804 -0.001235498 6 6 -0.000033695 0.002635740 0.000340817 7 1 -0.002114576 -0.001698277 -0.000849856 8 1 -0.000527076 -0.002159749 -0.000811863 9 6 -0.011757616 -0.002131562 0.003973970 10 1 0.001227589 0.003322128 -0.002874510 11 1 0.004689871 0.002221342 0.000596484 12 6 0.006323178 -0.001654381 -0.005275088 13 1 0.001296870 0.002378864 0.000092262 14 6 0.001547467 -0.000908329 0.000673728 15 1 -0.003093748 -0.001538034 -0.000573412 16 1 -0.002074664 -0.000525167 -0.000329500 ------------------------------------------------------------------- Cartesian Forces: Max 0.011757616 RMS 0.003228145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006168672 RMS 0.002048043 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-03 DEPred=-3.36D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0591D+00 Trust test= 1.49D+00 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00249 0.01247 0.01255 Eigenvalues --- 0.02681 0.02681 0.02682 0.02710 0.03580 Eigenvalues --- 0.03965 0.05306 0.05429 0.09545 0.09958 Eigenvalues --- 0.13129 0.13300 0.15073 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16106 0.21353 0.22036 Eigenvalues --- 0.22441 0.27725 0.28336 0.28562 0.36705 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37455 0.53911 Eigenvalues --- 0.56034 0.82767 RFO step: Lambda=-6.00210688D-03 EMin= 2.26057909D-03 Quartic linear search produced a step of 0.09293. Iteration 1 RMS(Cart)= 0.19657692 RMS(Int)= 0.01582157 Iteration 2 RMS(Cart)= 0.02853977 RMS(Int)= 0.00023779 Iteration 3 RMS(Cart)= 0.00037050 RMS(Int)= 0.00015925 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 0.00138 0.00145 0.00194 0.00340 2.04765 R2 2.05076 0.00084 0.00185 -0.00029 0.00155 2.05231 R3 2.87835 -0.00366 -0.00247 -0.01173 -0.01420 2.86415 R4 2.93514 -0.00292 -0.00121 -0.01999 -0.02120 2.91394 R5 2.03038 0.00149 0.00060 0.00367 0.00427 2.03465 R6 2.48654 0.00294 -0.00472 0.01298 0.00826 2.49480 R7 2.02799 0.00095 0.00041 0.00225 0.00266 2.03065 R8 2.02725 0.00031 0.00031 0.00033 0.00063 2.02788 R9 2.04783 0.00022 0.00165 -0.00182 -0.00017 2.04765 R10 2.05147 0.00154 0.00189 0.00169 0.00358 2.05505 R11 2.89448 -0.00617 -0.00478 -0.03058 -0.03537 2.85912 R12 2.03255 0.00134 0.00077 0.00310 0.00388 2.03643 R13 2.48326 0.00426 -0.00482 0.01620 0.01138 2.49465 R14 2.01399 0.00281 0.00135 0.01326 0.01461 2.02859 R15 2.02849 0.00034 0.00033 0.00019 0.00052 2.02901 A1 1.90827 -0.00225 -0.00065 -0.03183 -0.03236 1.87592 A2 1.89467 0.00283 -0.00131 0.03953 0.03841 1.93308 A3 1.89639 0.00143 0.00028 0.02808 0.02856 1.92494 A4 1.88309 -0.00028 0.00283 -0.00442 -0.00191 1.88117 A5 1.86796 0.00094 -0.00101 -0.00046 -0.00176 1.86620 A6 2.01167 -0.00282 -0.00015 -0.03349 -0.03372 1.97794 A7 2.04332 -0.00360 -0.00358 -0.01621 -0.02009 2.02322 A8 2.15231 0.00375 0.00399 0.01304 0.01671 2.16902 A9 2.08752 -0.00016 -0.00040 0.00278 0.00206 2.08958 A10 2.11254 0.00203 0.00140 0.01212 0.01352 2.12606 A11 2.11524 0.00136 0.00148 0.00724 0.00872 2.12396 A12 2.05540 -0.00339 -0.00288 -0.01935 -0.02223 2.03317 A13 1.88612 0.00042 0.00169 0.00026 0.00198 1.88810 A14 1.88005 0.00183 0.00111 0.03392 0.03553 1.91557 A15 2.05188 -0.00290 -0.00305 -0.04865 -0.05144 2.00044 A16 1.89940 -0.00298 -0.00142 -0.04424 -0.04577 1.85363 A17 1.86476 0.00111 0.00276 0.01714 0.01958 1.88435 A18 1.87773 0.00230 -0.00111 0.03855 0.03787 1.91560 A19 1.98314 -0.00104 -0.00362 0.01164 0.00802 1.99116 A20 2.24517 -0.00097 0.00144 -0.03898 -0.03755 2.20763 A21 2.05487 0.00201 0.00218 0.02733 0.02950 2.08436 A22 2.13725 0.00130 0.00107 0.00024 0.00131 2.13856 A23 2.09276 0.00151 0.00112 0.01303 0.01415 2.10690 A24 2.05310 -0.00281 -0.00219 -0.01330 -0.01550 2.03761 D1 2.71887 0.00218 0.00669 0.11154 0.11810 2.83697 D2 -0.43213 0.00129 0.00726 0.06374 0.07109 -0.36104 D3 -1.49810 0.00090 0.00679 0.09290 0.09949 -1.39861 D4 1.63409 0.00001 0.00736 0.04511 0.05248 1.68657 D5 0.58773 0.00009 0.00745 0.06774 0.07519 0.66292 D6 -2.56327 -0.00080 0.00802 0.01994 0.02819 -2.53509 D7 1.01423 0.00075 -0.00426 0.16831 0.16417 1.17840 D8 3.06368 -0.00156 -0.00447 0.13444 0.13005 -3.08945 D9 -1.09649 0.00095 -0.00721 0.17913 0.17174 -0.92475 D10 -1.04458 0.00214 -0.00309 0.19133 0.18844 -0.85614 D11 1.00487 -0.00017 -0.00330 0.15747 0.15433 1.15920 D12 3.12788 0.00234 -0.00604 0.20215 0.19602 -2.95929 D13 -3.13873 0.00359 -0.00586 0.21824 0.21240 -2.92633 D14 -1.08928 0.00127 -0.00607 0.18438 0.17828 -0.91100 D15 1.03373 0.00379 -0.00882 0.22906 0.21997 1.25370 D16 0.02685 0.00063 0.00147 0.02770 0.02933 0.05618 D17 -3.11100 0.00051 0.00199 0.02383 0.02597 -3.08503 D18 -3.12438 -0.00030 0.00203 -0.02134 -0.01947 3.13934 D19 0.02096 -0.00042 0.00255 -0.02522 -0.02283 -0.00187 D20 2.69052 0.00034 0.00782 0.12710 0.13492 2.82544 D21 -0.45359 0.00024 0.00755 0.12142 0.12900 -0.32459 D22 0.56873 0.00086 0.00539 0.14596 0.15149 0.72022 D23 -2.57538 0.00077 0.00512 0.14028 0.14557 -2.42981 D24 -1.46846 0.00262 0.00617 0.16943 0.17540 -1.29306 D25 1.67061 0.00252 0.00589 0.16375 0.16949 1.84010 D26 0.02283 0.00039 0.00155 0.01118 0.01276 0.03559 D27 -3.13189 0.00023 0.00089 0.00830 0.00922 -3.12267 D28 -3.12137 0.00029 0.00127 0.00528 0.00652 -3.11484 D29 0.00710 0.00013 0.00061 0.00240 0.00298 0.01008 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.732845 0.001800 NO RMS Displacement 0.200420 0.001200 NO Predicted change in Energy=-4.515344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935706 1.757907 0.067543 2 1 0 -2.834642 0.718667 0.357172 3 1 0 -2.295021 1.920211 -0.794232 4 6 0 -4.360216 2.062885 -0.350700 5 1 0 -4.631159 3.104669 -0.373868 6 6 0 -5.233870 1.150617 -0.734633 7 1 0 -4.998441 0.102179 -0.727059 8 1 0 -6.217113 1.418009 -1.071226 9 6 0 -2.418732 2.678856 1.191071 10 1 0 -1.346818 2.543191 1.273044 11 1 0 -2.572663 3.719050 0.913714 12 6 0 -3.027645 2.416723 2.551077 13 1 0 -2.464276 2.828985 3.372019 14 6 0 -4.146928 1.761396 2.796933 15 1 0 -4.734236 1.310123 2.019892 16 1 0 -4.504153 1.644043 3.802647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083568 0.000000 3 H 1.086037 1.749466 0.000000 4 C 1.515641 2.152994 2.117099 0.000000 5 H 2.209790 3.074882 2.652769 1.076690 0.000000 6 C 2.508753 2.671126 3.038529 1.320192 2.076471 7 H 2.761829 2.497526 3.258563 2.096030 3.045420 8 H 3.489979 3.737715 3.963803 2.093582 2.417928 9 C 1.541988 2.170418 2.128914 2.554573 2.743207 10 H 2.143472 2.526130 2.358139 3.456561 3.716783 11 H 2.166539 3.062789 2.495994 2.745355 2.504544 12 C 2.571077 2.780983 3.460398 3.212672 3.405853 13 H 3.505570 3.698637 4.267571 4.247368 4.336249 14 C 2.986074 2.960035 4.043667 3.169224 3.477476 15 H 2.692004 2.592858 3.773760 2.515203 2.993511 16 H 4.052653 3.938894 5.107624 4.176893 4.426380 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 H 1.073108 1.826204 0.000000 9 C 3.737493 4.119877 4.597328 0.000000 10 H 4.591210 4.826313 5.520997 1.083571 0.000000 11 H 4.049188 4.653847 4.745186 1.087486 1.736220 12 C 4.155279 4.470719 4.928612 1.512979 2.115312 13 H 5.229929 5.537138 5.984736 2.186583 2.395013 14 C 3.745191 3.987053 4.400708 2.531241 3.282386 15 H 2.804013 3.012420 3.430098 2.814592 3.681418 16 H 4.621998 4.810395 5.171069 3.498592 4.144409 11 12 13 14 15 11 H 0.000000 12 C 2.141033 0.000000 13 H 2.616721 1.077632 0.000000 14 C 3.139623 1.320110 2.074075 0.000000 15 H 3.420374 2.102183 3.047606 1.073485 0.000000 16 H 4.047499 2.084115 2.398046 1.073705 1.828293 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 0.420694 -0.969018 -0.439244 2 1 0 0.384160 -0.573177 -1.447259 3 1 0 0.815195 -1.979076 -0.499478 4 6 0 1.363483 -0.154533 0.423849 5 1 0 1.251887 -0.276873 1.487729 6 6 0 2.321541 0.621038 -0.048932 7 1 0 2.464555 0.765421 -1.104112 8 1 0 2.998960 1.140368 0.601422 9 6 0 -1.002333 -1.076960 0.144769 10 1 0 -1.537080 -1.841109 -0.406817 11 1 0 -0.951877 -1.424773 1.173898 12 6 0 -1.810498 0.200222 0.075633 13 1 0 -2.872235 0.055545 0.189971 14 6 0 -1.337033 1.420437 -0.096404 15 1 0 -0.291846 1.619263 -0.239311 16 1 0 -1.996843 2.267303 -0.114072 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8038540 2.4289959 1.8746270 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 221.4994694743 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= 9.07D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.039383 -0.007523 0.011725 Ang= -4.79 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=4723379. 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) = -231.687794026 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0018 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 -0.001525345 0.005786132 -0.002263785 2 1 -0.000564577 0.000419336 0.000619345 3 1 0.000235852 -0.000812508 -0.001921551 4 6 -0.000891926 -0.005902170 -0.005043347 5 1 0.000464459 -0.000090629 0.000351654 6 6 0.001914710 0.004069031 0.001281785 7 1 0.000029600 -0.000173603 -0.000248278 8 1 -0.000359361 -0.000227386 0.000291975 9 6 0.000182741 -0.006497137 0.001864753 10 1 0.002149753 0.000057644 0.000061692 11 1 -0.001106277 0.000008110 0.000181610 12 6 -0.003908406 0.001285001 0.001532963 13 1 -0.002382267 0.001004392 0.000446699 14 6 0.005179794 -0.001115950 0.000109821 15 1 0.000587952 0.002779572 0.002650380 16 1 -0.000006701 -0.000589834 0.000084283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497137 RMS 0.002287485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011471157 RMS 0.002390244 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.05D-03 DEPred=-4.52D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1099D+00 Trust test= 6.76D-01 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00438 0.01269 0.01327 Eigenvalues --- 0.02679 0.02681 0.02690 0.02742 0.03731 Eigenvalues --- 0.04593 0.05095 0.05339 0.09307 0.09589 Eigenvalues --- 0.12803 0.13058 0.14514 0.15990 0.16000 Eigenvalues --- 0.16005 0.16043 0.16299 0.20819 0.22067 Eigenvalues --- 0.22654 0.27651 0.28360 0.28598 0.36711 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.37434 0.53923 Eigenvalues --- 0.56983 0.89515 RFO step: Lambda=-1.93235187D-03 EMin= 2.15170722D-03 Quartic linear search produced a step of -0.01406. Iteration 1 RMS(Cart)= 0.10373461 RMS(Int)= 0.00642085 Iteration 2 RMS(Cart)= 0.01041337 RMS(Int)= 0.00011204 Iteration 3 RMS(Cart)= 0.00007795 RMS(Int)= 0.00010099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04765 -0.00029 -0.00005 -0.00066 -0.00071 2.04693 R2 2.05231 0.00154 -0.00002 0.00341 0.00339 2.05570 R3 2.86415 -0.00063 0.00020 -0.00367 -0.00347 2.86068 R4 2.91394 0.00345 0.00030 0.00420 0.00450 2.91844 R5 2.03465 -0.00021 -0.00006 -0.00004 -0.00010 2.03455 R6 2.49480 -0.00397 -0.00012 -0.00437 -0.00449 2.49031 R7 2.03065 0.00017 -0.00004 0.00070 0.00066 2.03131 R8 2.02788 0.00018 -0.00001 0.00040 0.00039 2.02827 R9 2.04765 0.00212 0.00000 0.00464 0.00464 2.05229 R10 2.05505 0.00012 -0.00005 0.00019 0.00014 2.05519 R11 2.85912 0.00397 0.00050 0.00379 0.00429 2.86340 R12 2.03643 -0.00052 -0.00005 -0.00086 -0.00091 2.03551 R13 2.49465 -0.00489 -0.00016 -0.00535 -0.00551 2.48913 R14 2.02859 -0.00341 -0.00021 -0.00435 -0.00455 2.02404 R15 2.02901 0.00015 -0.00001 0.00022 0.00021 2.02922 A1 1.87592 0.00055 0.00045 -0.00283 -0.00234 1.87358 A2 1.93308 -0.00091 -0.00054 -0.00531 -0.00589 1.92719 A3 1.92494 -0.00204 -0.00040 -0.00913 -0.00953 1.91541 A4 1.88117 -0.00260 0.00003 -0.00009 -0.00015 1.88102 A5 1.86620 0.00019 0.00002 0.01607 0.01608 1.88228 A6 1.97794 0.00465 0.00047 0.00209 0.00251 1.98046 A7 2.02322 -0.00170 0.00028 -0.00867 -0.00860 2.01462 A8 2.16902 0.00240 -0.00023 0.01125 0.01081 2.17983 A9 2.08958 -0.00068 -0.00003 -0.00075 -0.00098 2.08860 A10 2.12606 -0.00004 -0.00019 0.00132 0.00113 2.12719 A11 2.12396 0.00028 -0.00012 0.00217 0.00205 2.12600 A12 2.03317 -0.00024 0.00031 -0.00350 -0.00318 2.02998 A13 1.88810 -0.00205 -0.00003 0.01112 0.01077 1.89887 A14 1.91557 -0.00438 -0.00050 -0.01975 -0.02014 1.89543 A15 2.00044 0.01147 0.00072 0.01991 0.02044 2.02088 A16 1.85363 0.00165 0.00064 -0.00254 -0.00179 1.85183 A17 1.88435 -0.00389 -0.00028 0.00812 0.00746 1.89180 A18 1.91560 -0.00340 -0.00053 -0.01737 -0.01779 1.89781 A19 1.99116 -0.00112 -0.00011 0.00739 0.00725 1.99842 A20 2.20763 0.00538 0.00053 0.00093 0.00143 2.20906 A21 2.08436 -0.00426 -0.00041 -0.00822 -0.00867 2.07570 A22 2.13856 0.00054 -0.00002 -0.00135 -0.00158 2.13699 A23 2.10690 0.00002 -0.00020 0.00446 0.00406 2.11096 A24 2.03761 -0.00054 0.00022 -0.00259 -0.00257 2.03504 D1 2.83697 0.00030 -0.00166 0.01653 0.01490 2.85187 D2 -0.36104 0.00068 -0.00100 0.05427 0.05324 -0.30780 D3 -1.39861 -0.00109 -0.00140 0.01010 0.00874 -1.38987 D4 1.68657 -0.00071 -0.00074 0.04784 0.04708 1.73365 D5 0.66292 0.00019 -0.00106 0.03122 0.03018 0.69310 D6 -2.53509 0.00058 -0.00040 0.06896 0.06852 -2.46656 D7 1.17840 0.00115 -0.00231 0.04711 0.04488 1.22328 D8 -3.08945 -0.00037 -0.00183 0.03969 0.03784 -3.05161 D9 -0.92475 0.00014 -0.00241 0.01572 0.01319 -0.91156 D10 -0.85614 0.00146 -0.00265 0.04618 0.04366 -0.81247 D11 1.15920 -0.00006 -0.00217 0.03876 0.03662 1.19582 D12 -2.95929 0.00045 -0.00276 0.01478 0.01197 -2.94732 D13 -2.92633 0.00183 -0.00299 0.03452 0.03161 -2.89472 D14 -0.91100 0.00032 -0.00251 0.02709 0.02457 -0.88643 D15 1.25370 0.00083 -0.00309 0.00312 -0.00008 1.25362 D16 0.05618 -0.00038 -0.00041 -0.02702 -0.02748 0.02870 D17 -3.08503 -0.00054 -0.00037 -0.03105 -0.03146 -3.11649 D18 3.13934 -0.00001 0.00027 0.01185 0.01217 -3.13167 D19 -0.00187 -0.00017 0.00032 0.00781 0.00818 0.00631 D20 2.82544 0.00134 -0.00190 0.20209 0.20025 3.02569 D21 -0.32459 0.00159 -0.00181 0.21642 0.21471 -0.10988 D22 0.72022 -0.00065 -0.00213 0.16912 0.16689 0.88710 D23 -2.42981 -0.00040 -0.00205 0.18345 0.18135 -2.24846 D24 -1.29306 0.00134 -0.00247 0.17684 0.17435 -1.11871 D25 1.84010 0.00159 -0.00238 0.19118 0.18882 2.02892 D26 0.03559 -0.00167 -0.00018 -0.05930 -0.05944 -0.02385 D27 -3.12267 -0.00058 -0.00013 -0.02066 -0.02076 3.13976 D28 -3.11484 -0.00139 -0.00009 -0.04420 -0.04433 3.12401 D29 0.01008 -0.00030 -0.00004 -0.00557 -0.00565 0.00443 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.420845 0.001800 NO RMS Displacement 0.106260 0.001200 NO Predicted change in Energy=-1.207636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938894 1.748472 0.061771 2 1 0 -2.887034 0.713840 0.378233 3 1 0 -2.269560 1.861613 -0.788265 4 6 0 -4.338570 2.088913 -0.403645 5 1 0 -4.560443 3.140286 -0.471026 6 6 0 -5.257923 1.205579 -0.737042 7 1 0 -5.077781 0.147684 -0.674847 8 1 0 -6.229481 1.503183 -1.082743 9 6 0 -2.426535 2.666427 1.193109 10 1 0 -1.353955 2.530272 1.295525 11 1 0 -2.571868 3.701496 0.892619 12 6 0 -3.066556 2.459325 2.550848 13 1 0 -2.618179 3.028873 3.347604 14 6 0 -4.081570 1.666660 2.827296 15 1 0 -4.579340 1.087422 2.076356 16 1 0 -4.463932 1.587467 3.827600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083191 0.000000 3 H 1.087829 1.749107 0.000000 4 C 1.513804 2.146885 2.116696 0.000000 5 H 2.202371 3.067438 2.642686 1.076639 0.000000 6 C 2.512116 2.665850 3.059954 1.317818 2.073725 7 H 2.771275 2.495773 3.291887 2.094840 3.043821 8 H 3.492569 3.732219 3.986999 2.092796 2.416607 9 C 1.544369 2.165335 2.144343 2.557151 2.747262 10 H 2.155317 2.547780 2.372260 3.462644 3.711385 11 H 2.153908 3.047952 2.510365 2.720655 2.475665 12 C 2.591739 2.792705 3.484556 3.237940 3.439059 13 H 3.541043 3.774762 4.311548 4.232628 4.285643 14 C 2.993414 2.886640 4.048909 3.268536 3.644148 15 H 2.680783 2.426331 3.760386 2.685398 3.271660 16 H 4.066096 3.892039 5.118265 4.262699 4.571515 6 7 8 9 10 6 C 0.000000 7 H 1.074923 0.000000 8 H 1.073314 1.824875 0.000000 9 C 3.725093 4.106389 4.582034 0.000000 10 H 4.596423 4.840038 5.521034 1.086027 0.000000 11 H 4.012517 4.622351 4.702421 1.087559 1.737069 12 C 4.145381 4.449024 4.911342 1.515247 2.124587 13 H 5.193937 5.525487 5.915843 2.193159 2.461279 14 C 3.781653 3.945216 4.464151 2.531648 3.245309 15 H 2.896488 2.949689 3.588276 2.812108 3.618649 16 H 4.648894 4.766741 5.218787 3.500813 4.119739 11 12 13 14 15 11 H 0.000000 12 C 2.130123 0.000000 13 H 2.545882 1.077148 0.000000 14 C 3.187903 1.317192 2.065879 0.000000 15 H 3.502079 2.096611 3.038332 1.071076 0.000000 16 H 4.082051 2.083961 2.390576 1.073817 1.824890 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 0.440452 -0.937543 -0.487642 2 1 0 0.378915 -0.455509 -1.455712 3 1 0 0.842595 -1.935630 -0.647245 4 6 0 1.400532 -0.191206 0.413930 5 1 0 1.321042 -0.418801 1.463231 6 6 0 2.306009 0.672446 0.000578 7 1 0 2.410420 0.932542 -1.037163 8 1 0 2.978033 1.157549 0.682533 9 6 0 -0.975088 -1.087795 0.111313 10 1 0 -1.520114 -1.832461 -0.461289 11 1 0 -0.884907 -1.488290 1.118416 12 6 0 -1.806539 0.177883 0.163488 13 1 0 -2.825808 0.030084 0.478916 14 6 0 -1.403386 1.394734 -0.139392 15 1 0 -0.398923 1.608069 -0.443934 16 1 0 -2.073136 2.231331 -0.071404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7615816 2.3977342 1.8653539 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 221.0302377866 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= 8.94D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.014769 -0.003030 -0.009689 Ang= -2.05 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=4723336. 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) = -231.688954105 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0018 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 -0.000206302 0.000658186 -0.000591599 2 1 -0.000021578 -0.000740827 -0.000576826 3 1 0.000684958 0.000217533 0.000701307 4 6 -0.001350557 -0.001647282 0.001228567 5 1 0.000214280 0.000061054 -0.000743328 6 6 0.000967145 0.001337043 0.000348541 7 1 0.000104284 -0.000076900 -0.000179702 8 1 0.000137457 0.000051519 -0.000171184 9 6 -0.001565339 0.000097507 -0.000511340 10 1 0.000305442 -0.000725214 0.000379725 11 1 0.000386628 0.000853118 0.000431187 12 6 -0.000756528 -0.001230807 -0.000727031 13 1 -0.000083934 0.000470102 -0.000542700 14 6 0.001140904 0.000880895 0.000190620 15 1 0.000004579 0.000133871 0.000886886 16 1 0.000038560 -0.000339798 -0.000123123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647282 RMS 0.000692918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803637 RMS 0.000722167 Search for a local minimum. Step number 5 out of a maximum of 78 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= -1.16D-03 DEPred=-1.21D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4780D+00 Trust test= 9.61D-01 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00513 0.01258 0.01374 Eigenvalues --- 0.02652 0.02682 0.02694 0.02738 0.03705 Eigenvalues --- 0.04640 0.05140 0.05307 0.09385 0.09780 Eigenvalues --- 0.12963 0.13313 0.14596 0.15991 0.15999 Eigenvalues --- 0.16014 0.16045 0.16590 0.20632 0.22137 Eigenvalues --- 0.22786 0.27849 0.28475 0.28772 0.36711 Eigenvalues --- 0.37030 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37419 0.37471 0.53916 Eigenvalues --- 0.54886 0.80408 RFO step: Lambda=-3.92244219D-04 EMin= 2.02588650D-03 Quartic linear search produced a step of 0.17973. Iteration 1 RMS(Cart)= 0.06049515 RMS(Int)= 0.00239032 Iteration 2 RMS(Cart)= 0.00377676 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00004868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04693 0.00054 -0.00013 0.00223 0.00210 2.04904 R2 2.05570 -0.00010 0.00061 -0.00001 0.00060 2.05630 R3 2.86068 -0.00028 -0.00062 -0.00281 -0.00343 2.85725 R4 2.91844 -0.00010 0.00081 -0.00207 -0.00126 2.91717 R5 2.03455 0.00006 -0.00002 0.00076 0.00074 2.03529 R6 2.49031 -0.00172 -0.00081 -0.00325 -0.00406 2.48625 R7 2.03131 0.00008 0.00012 0.00061 0.00073 2.03204 R8 2.02827 -0.00006 0.00007 -0.00005 0.00002 2.02829 R9 2.05229 0.00043 0.00083 0.00139 0.00222 2.05451 R10 2.05519 0.00064 0.00002 0.00261 0.00264 2.05783 R11 2.86340 -0.00042 0.00077 -0.00490 -0.00413 2.85928 R12 2.03551 -0.00019 -0.00016 -0.00005 -0.00022 2.03530 R13 2.48913 -0.00112 -0.00099 -0.00164 -0.00263 2.48650 R14 2.02404 -0.00070 -0.00082 -0.00113 -0.00195 2.02209 R15 2.02922 -0.00010 0.00004 -0.00018 -0.00014 2.02908 A1 1.87358 -0.00010 -0.00042 -0.00467 -0.00507 1.86851 A2 1.92719 -0.00039 -0.00106 0.00150 0.00043 1.92762 A3 1.91541 0.00069 -0.00171 0.00889 0.00718 1.92259 A4 1.88102 0.00055 -0.00003 0.00545 0.00540 1.88642 A5 1.88228 -0.00105 0.00289 -0.01057 -0.00767 1.87461 A6 1.98046 0.00025 0.00045 -0.00127 -0.00084 1.97962 A7 2.01462 -0.00016 -0.00155 -0.00315 -0.00491 2.00972 A8 2.17983 0.00037 0.00194 0.00367 0.00539 2.18522 A9 2.08860 -0.00021 -0.00018 -0.00117 -0.00156 2.08704 A10 2.12719 0.00002 0.00020 0.00169 0.00187 2.12906 A11 2.12600 -0.00008 0.00037 0.00039 0.00073 2.12673 A12 2.02998 0.00006 -0.00057 -0.00204 -0.00264 2.02734 A13 1.89887 -0.00084 0.00194 -0.00660 -0.00468 1.89419 A14 1.89543 -0.00025 -0.00362 0.00735 0.00372 1.89915 A15 2.02088 0.00280 0.00367 0.01029 0.01391 2.03479 A16 1.85183 0.00038 -0.00032 -0.00176 -0.00209 1.84975 A17 1.89180 -0.00129 0.00134 -0.00979 -0.00851 1.88330 A18 1.89781 -0.00099 -0.00320 -0.00047 -0.00373 1.89408 A19 1.99842 -0.00183 0.00130 -0.01044 -0.00915 1.98927 A20 2.20906 0.00269 0.00026 0.01132 0.01157 2.22062 A21 2.07570 -0.00085 -0.00156 -0.00090 -0.00247 2.07323 A22 2.13699 0.00060 -0.00028 0.00444 0.00411 2.14110 A23 2.11096 -0.00006 0.00073 0.00128 0.00197 2.11293 A24 2.03504 -0.00054 -0.00046 -0.00551 -0.00602 2.02902 D1 2.85187 0.00056 0.00268 0.05052 0.05319 2.90505 D2 -0.30780 0.00005 0.00957 0.00832 0.01789 -0.28991 D3 -1.38987 0.00054 0.00157 0.04890 0.05047 -1.33940 D4 1.73365 0.00003 0.00846 0.00670 0.01518 1.74883 D5 0.69310 -0.00024 0.00542 0.03860 0.04402 0.73712 D6 -2.46656 -0.00075 0.01232 -0.00359 0.00873 -2.45784 D7 1.22328 -0.00018 0.00807 -0.05472 -0.04665 1.17664 D8 -3.05161 -0.00031 0.00680 -0.05639 -0.04962 -3.10123 D9 -0.91156 0.00018 0.00237 -0.04392 -0.04156 -0.95312 D10 -0.81247 0.00016 0.00785 -0.04801 -0.04013 -0.85260 D11 1.19582 0.00003 0.00658 -0.04967 -0.04310 1.15272 D12 -2.94732 0.00052 0.00215 -0.03720 -0.03503 -2.98235 D13 -2.89472 0.00002 0.00568 -0.04686 -0.04117 -2.93589 D14 -0.88643 -0.00011 0.00442 -0.04853 -0.04414 -0.93057 D15 1.25362 0.00039 -0.00001 -0.03606 -0.03607 1.21754 D16 0.02870 0.00009 -0.00494 0.01399 0.00905 0.03776 D17 -3.11649 0.00044 -0.00565 0.02923 0.02358 -3.09291 D18 -3.13167 -0.00044 0.00219 -0.02989 -0.02771 3.12380 D19 0.00631 -0.00009 0.00147 -0.01464 -0.01318 -0.00686 D20 3.02569 -0.00007 0.03599 0.08923 0.12523 -3.13227 D21 -0.10988 0.00000 0.03859 0.09337 0.13197 0.02210 D22 0.88710 0.00007 0.03000 0.09836 0.12836 1.01547 D23 -2.24846 0.00014 0.03260 0.10251 0.13511 -2.11335 D24 -1.11871 0.00082 0.03134 0.10586 0.13717 -0.98153 D25 2.02892 0.00089 0.03394 0.11000 0.14392 2.17284 D26 -0.02385 0.00001 -0.01068 0.00022 -0.01046 -0.03431 D27 3.13976 -0.00026 -0.00373 -0.01089 -0.01462 3.12514 D28 3.12401 0.00008 -0.00797 0.00456 -0.00341 3.12060 D29 0.00443 -0.00019 -0.00101 -0.00655 -0.00757 -0.00313 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.231363 0.001800 NO RMS Displacement 0.060894 0.001200 NO Predicted change in Energy=-2.616086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945778 1.747587 0.053905 2 1 0 -2.895785 0.706124 0.351514 3 1 0 -2.269011 1.871491 -0.789121 4 6 0 -4.341709 2.098043 -0.409419 5 1 0 -4.540963 3.152120 -0.505420 6 6 0 -5.270157 1.228391 -0.745087 7 1 0 -5.107133 0.167505 -0.680065 8 1 0 -6.231190 1.537997 -1.109207 9 6 0 -2.432701 2.652059 1.194824 10 1 0 -1.367338 2.476643 1.322254 11 1 0 -2.530793 3.692626 0.889173 12 6 0 -3.096653 2.482699 2.543841 13 1 0 -2.713085 3.139929 3.306025 14 6 0 -4.049602 1.632639 2.861037 15 1 0 -4.488606 0.964990 2.149340 16 1 0 -4.441116 1.586669 3.859798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.088145 1.746990 0.000000 4 C 1.511989 2.146428 2.119334 0.000000 5 H 2.197765 3.069828 2.623407 1.077031 0.000000 6 C 2.512109 2.667010 3.069592 1.315669 2.071207 7 H 2.776118 2.498865 3.312160 2.094303 3.042857 8 H 3.491516 3.735056 3.989052 2.091290 2.413880 9 C 1.543702 2.170779 2.138252 2.554377 2.754208 10 H 2.152139 2.532434 2.374264 3.462501 3.724051 11 H 2.157095 3.056385 2.490328 2.740155 2.505558 12 C 2.600564 2.828933 3.488152 3.227982 3.439789 13 H 3.545285 3.832221 4.310030 4.188372 4.227103 14 C 3.018548 2.913319 4.068318 3.316294 3.726029 15 H 2.717283 2.415838 3.792480 2.802256 3.440063 16 H 4.092279 3.933378 5.139223 4.300883 4.638506 6 7 8 9 10 6 C 0.000000 7 H 1.075307 0.000000 8 H 1.073323 1.823710 0.000000 9 C 3.720383 4.103756 4.580198 0.000000 10 H 4.589557 4.829852 5.518162 1.087201 0.000000 11 H 4.030803 4.639667 4.725344 1.088955 1.737758 12 C 4.136963 4.449239 4.905358 1.513063 2.117272 13 H 5.157917 5.518667 5.868348 2.184903 2.487233 14 C 3.828486 3.975474 4.531127 2.535715 3.205423 15 H 3.009637 3.004013 3.739394 2.825606 3.565316 16 H 4.692616 4.802911 5.281831 3.502980 4.084029 11 12 13 14 15 11 H 0.000000 12 C 2.126509 0.000000 13 H 2.485936 1.077032 0.000000 14 C 3.230878 1.315800 2.063059 0.000000 15 H 3.586231 2.096809 3.036569 1.070043 0.000000 16 H 4.112055 2.083793 2.388592 1.073741 1.820551 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 0.460505 -0.926112 -0.500413 2 1 0 0.405544 -0.439310 -1.467739 3 1 0 0.864043 -1.922816 -0.667138 4 6 0 1.409272 -0.182223 0.412046 5 1 0 1.352958 -0.455954 1.452188 6 6 0 2.303271 0.699908 0.020132 7 1 0 2.404118 0.989335 -1.010570 8 1 0 2.980842 1.164815 0.710625 9 6 0 -0.955179 -1.094147 0.091718 10 1 0 -1.502802 -1.807460 -0.519265 11 1 0 -0.871594 -1.546673 1.078661 12 6 0 -1.794007 0.159790 0.207349 13 1 0 -2.769431 -0.003926 0.633663 14 6 0 -1.460318 1.377734 -0.162235 15 1 0 -0.501765 1.613987 -0.574973 16 1 0 -2.143180 2.198310 -0.047025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7356625 2.3742021 1.8572575 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 220.7013513947 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= 8.93D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004404 -0.001074 -0.007211 Ang= -0.98 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=4723279. 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) = -231.689123975 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 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 -0.000036677 -0.000626494 0.001024010 2 1 -0.000127093 0.000065833 -0.000026786 3 1 -0.000141142 0.000146949 0.000313315 4 6 0.001120184 0.001261333 -0.001347836 5 1 -0.000364770 -0.000095579 0.000662699 6 6 -0.000495337 -0.001123638 -0.000444899 7 1 0.000027725 0.000180306 0.000468627 8 1 -0.000010377 0.000193462 0.000371224 9 6 -0.000085529 0.001038076 -0.000616187 10 1 0.000201256 -0.000157248 0.000063512 11 1 0.000004599 -0.000548675 0.000068625 12 6 -0.000285431 -0.000145193 -0.000075113 13 1 0.000231260 0.000033123 0.000001739 14 6 0.000139631 0.000086323 0.000184215 15 1 -0.000224386 -0.000418779 -0.000597945 16 1 0.000046088 0.000110201 -0.000049201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347836 RMS 0.000492537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659884 RMS 0.000380733 Search for a local minimum. Step number 6 out of a maximum of 78 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= -1.70D-04 DEPred=-2.62D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0989D+00 Trust test= 6.49D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00264 0.00517 0.01261 0.01622 Eigenvalues --- 0.02651 0.02688 0.02717 0.02883 0.03645 Eigenvalues --- 0.04610 0.05121 0.05309 0.09376 0.09910 Eigenvalues --- 0.12857 0.13337 0.14696 0.15973 0.15994 Eigenvalues --- 0.16009 0.16044 0.16465 0.20882 0.22110 Eigenvalues --- 0.22674 0.27699 0.28352 0.28694 0.36718 Eigenvalues --- 0.37056 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37398 0.37522 0.54064 Eigenvalues --- 0.56051 0.82326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.09446285D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78020 0.21980 Iteration 1 RMS(Cart)= 0.01830067 RMS(Int)= 0.00019710 Iteration 2 RMS(Cart)= 0.00029359 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 -0.00008 -0.00046 0.00048 0.00002 2.04906 R2 2.05630 -0.00031 -0.00013 -0.00057 -0.00070 2.05559 R3 2.85725 -0.00007 0.00075 -0.00083 -0.00008 2.85717 R4 2.91717 -0.00075 0.00028 -0.00190 -0.00162 2.91555 R5 2.03529 -0.00009 -0.00016 -0.00005 -0.00021 2.03508 R6 2.48625 0.00073 0.00089 -0.00043 0.00046 2.48671 R7 2.03204 -0.00015 -0.00016 -0.00016 -0.00032 2.03171 R8 2.02829 -0.00006 0.00000 -0.00014 -0.00015 2.02814 R9 2.05451 0.00023 -0.00049 0.00109 0.00060 2.05511 R10 2.05783 -0.00054 -0.00058 -0.00035 -0.00093 2.05690 R11 2.85928 -0.00040 0.00091 -0.00154 -0.00064 2.85864 R12 2.03530 0.00010 0.00005 0.00009 0.00013 2.03543 R13 2.48650 0.00006 0.00058 -0.00101 -0.00043 2.48607 R14 2.02209 0.00075 0.00043 0.00070 0.00112 2.02321 R15 2.02908 -0.00007 0.00003 -0.00020 -0.00017 2.02891 A1 1.86851 0.00003 0.00111 0.00002 0.00113 1.86964 A2 1.92762 0.00002 -0.00009 -0.00049 -0.00058 1.92704 A3 1.92259 0.00013 -0.00158 0.00260 0.00103 1.92362 A4 1.88642 0.00021 -0.00119 0.00183 0.00064 1.88706 A5 1.87461 0.00002 0.00169 -0.00376 -0.00208 1.87253 A6 1.97962 -0.00038 0.00018 -0.00029 -0.00011 1.97951 A7 2.00972 0.00048 0.00108 0.00145 0.00243 2.01215 A8 2.18522 -0.00064 -0.00119 -0.00090 -0.00218 2.18304 A9 2.08704 0.00019 0.00034 0.00050 0.00074 2.08778 A10 2.12906 -0.00014 -0.00041 -0.00044 -0.00088 2.12818 A11 2.12673 -0.00014 -0.00016 -0.00068 -0.00088 2.12586 A12 2.02734 0.00029 0.00058 0.00125 0.00179 2.02913 A13 1.89419 0.00040 0.00103 -0.00209 -0.00108 1.89310 A14 1.89915 0.00044 -0.00082 0.00304 0.00223 1.90139 A15 2.03479 -0.00166 -0.00306 -0.00007 -0.00313 2.03165 A16 1.84975 -0.00014 0.00046 0.00140 0.00187 1.85161 A17 1.88330 0.00050 0.00187 -0.00371 -0.00185 1.88144 A18 1.89408 0.00057 0.00082 0.00153 0.00237 1.89645 A19 1.98927 0.00024 0.00201 -0.00331 -0.00130 1.98797 A20 2.22062 -0.00080 -0.00254 0.00271 0.00017 2.22079 A21 2.07323 0.00056 0.00054 0.00055 0.00109 2.07432 A22 2.14110 -0.00012 -0.00090 0.00107 0.00016 2.14127 A23 2.11293 -0.00004 -0.00043 -0.00021 -0.00065 2.11229 A24 2.02902 0.00016 0.00132 -0.00083 0.00049 2.02952 D1 2.90505 -0.00030 -0.01169 0.01768 0.00599 2.91104 D2 -0.28991 0.00030 -0.00393 0.04060 0.03667 -0.25323 D3 -1.33940 -0.00014 -0.01109 0.01850 0.00740 -1.33199 D4 1.74883 0.00046 -0.00334 0.04142 0.03809 1.78692 D5 0.73712 -0.00020 -0.00967 0.01485 0.00517 0.74229 D6 -2.45784 0.00039 -0.00192 0.03777 0.03586 -2.42198 D7 1.17664 -0.00009 0.01025 -0.00609 0.00416 1.18080 D8 -3.10123 0.00019 0.01091 -0.00394 0.00697 -3.09426 D9 -0.95312 0.00010 0.00913 0.00055 0.00968 -0.94344 D10 -0.85260 -0.00020 0.00882 -0.00537 0.00345 -0.84915 D11 1.15272 0.00008 0.00947 -0.00322 0.00626 1.15897 D12 -2.98235 -0.00001 0.00770 0.00127 0.00896 -2.97339 D13 -2.93589 -0.00024 0.00905 -0.00494 0.00411 -2.93178 D14 -0.93057 0.00003 0.00970 -0.00279 0.00692 -0.92365 D15 1.21754 -0.00005 0.00793 0.00170 0.00962 1.22717 D16 0.03776 0.00006 -0.00199 -0.00379 -0.00578 0.03198 D17 -3.09291 -0.00062 -0.00518 -0.01861 -0.02379 -3.11670 D18 3.12380 0.00068 0.00609 0.02009 0.02618 -3.13320 D19 -0.00686 0.00001 0.00290 0.00527 0.00816 0.00130 D20 -3.13227 -0.00008 -0.02752 0.02060 -0.00692 -3.13919 D21 0.02210 -0.00005 -0.02901 0.02486 -0.00415 0.01795 D22 1.01547 0.00015 -0.02821 0.02637 -0.00185 1.01361 D23 -2.11335 0.00018 -0.02970 0.03063 0.00092 -2.11243 D24 -0.98153 -0.00023 -0.03015 0.02586 -0.00428 -0.98582 D25 2.17284 -0.00020 -0.03163 0.03012 -0.00151 2.17133 D26 -0.03431 -0.00002 0.00230 -0.00253 -0.00023 -0.03454 D27 3.12514 0.00003 0.00321 -0.00412 -0.00091 3.12423 D28 3.12060 0.00002 0.00075 0.00193 0.00268 3.12328 D29 -0.00313 0.00007 0.00166 0.00034 0.00200 -0.00113 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.095049 0.001800 NO RMS Displacement 0.018355 0.001200 NO Predicted change in Energy=-4.326977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939587 1.750575 0.050562 2 1 0 -2.894196 0.709391 0.349918 3 1 0 -2.255450 1.873348 -0.786177 4 6 0 -4.331217 2.102518 -0.424298 5 1 0 -4.528630 3.155927 -0.529716 6 6 0 -5.269489 1.231353 -0.728175 7 1 0 -5.115285 0.171893 -0.629767 8 1 0 -6.234482 1.539888 -1.082362 9 6 0 -2.434118 2.656223 1.192784 10 1 0 -1.368941 2.481461 1.325277 11 1 0 -2.533613 3.696710 0.889071 12 6 0 -3.102681 2.478698 2.538091 13 1 0 -2.720880 3.131856 3.304750 14 6 0 -4.054583 1.624997 2.847626 15 1 0 -4.489806 0.959402 2.130808 16 1 0 -4.448661 1.573270 3.845001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084315 0.000000 3 H 1.087772 1.747428 0.000000 4 C 1.511949 2.145983 2.119501 0.000000 5 H 2.199272 3.070940 2.622619 1.076920 0.000000 6 C 2.510870 2.660215 3.082199 1.315912 2.071773 7 H 2.772859 2.486347 3.331376 2.093871 3.042800 8 H 3.490594 3.728091 4.003950 2.090938 2.413904 9 C 1.542844 2.170772 2.135674 2.553533 2.757480 10 H 2.150818 2.533370 2.369375 3.461169 3.725526 11 H 2.157627 3.056924 2.491682 2.738205 2.507090 12 C 2.597030 2.821704 3.483534 3.229019 3.450133 13 H 3.541964 3.824841 4.305363 4.190289 4.239301 14 C 3.013727 2.902306 4.062399 3.318138 3.738303 15 H 2.712298 2.404173 3.786350 2.803647 3.450308 16 H 4.087360 3.921512 5.133034 4.303582 4.652886 6 7 8 9 10 6 C 0.000000 7 H 1.075137 0.000000 8 H 1.073245 1.824515 0.000000 9 C 3.709403 4.084390 4.567851 0.000000 10 H 4.581890 4.815744 5.509699 1.087519 0.000000 11 H 4.022249 4.625606 4.715386 1.088465 1.738841 12 C 4.113322 4.405366 4.878240 1.512727 2.115840 13 H 5.135348 5.474941 5.841790 2.183772 2.483761 14 C 3.797013 3.915209 4.494887 2.535318 3.203709 15 H 2.975844 2.938055 3.702070 2.825765 3.564456 16 H 4.658820 4.736221 5.241105 3.502203 4.081482 11 12 13 14 15 11 H 0.000000 12 C 2.127595 0.000000 13 H 2.487898 1.077104 0.000000 14 C 3.231298 1.315574 2.063576 0.000000 15 H 3.586288 2.097202 3.037564 1.070638 0.000000 16 H 4.112655 2.083141 2.388783 1.073653 1.821259 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 0.457192 -0.930217 -0.504565 2 1 0 0.401343 -0.435403 -1.467778 3 1 0 0.851729 -1.928652 -0.679828 4 6 0 1.415312 -0.199617 0.408792 5 1 0 1.368027 -0.483095 1.446655 6 6 0 2.286026 0.707818 0.021436 7 1 0 2.360004 1.024046 -1.003476 8 1 0 2.958143 1.178419 0.713281 9 6 0 -0.955607 -1.093932 0.093400 10 1 0 -1.508792 -1.802412 -0.518761 11 1 0 -0.871656 -1.548070 1.079030 12 6 0 -1.786917 0.164545 0.209599 13 1 0 -2.763944 0.004568 0.633838 14 6 0 -1.446536 1.380497 -0.159638 15 1 0 -0.486245 1.611799 -0.572682 16 1 0 -2.125434 2.204240 -0.044423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6986933 2.3964696 1.8670716 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 220.8940051253 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= 8.94D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001553 -0.000629 0.000525 Ang= -0.20 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=4723362. 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) = -231.689152005 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 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 0.000136602 -0.000167232 -0.000460214 2 1 -0.000018977 0.000188688 -0.000044347 3 1 0.000008311 -0.000131977 -0.000040433 4 6 0.000125695 0.000481651 0.001085485 5 1 0.000140510 -0.000078509 -0.000425511 6 6 -0.000592689 -0.000400586 0.000281548 7 1 0.000154832 0.000060880 -0.000303294 8 1 0.000076625 0.000014164 -0.000193638 9 6 0.000064668 0.000117126 0.000002320 10 1 0.000060582 0.000114185 -0.000061520 11 1 -0.000017344 -0.000346168 0.000026645 12 6 0.000110355 0.000384715 0.000111573 13 1 -0.000047882 0.000037215 0.000103430 14 6 -0.000117680 -0.000287162 0.000079275 15 1 -0.000078753 0.000000321 -0.000163876 16 1 -0.000004856 0.000012688 0.000002556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085485 RMS 0.000257587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522820 RMS 0.000162925 Search for a local minimum. Step number 7 out of a maximum of 78 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 7 DE= -2.80D-05 DEPred=-4.33D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.4000D+00 2.3550D-01 Trust test= 6.48D-01 RLast= 7.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00272 0.00494 0.01261 0.01860 Eigenvalues --- 0.02654 0.02691 0.02718 0.03631 0.03855 Eigenvalues --- 0.04734 0.05139 0.05314 0.09376 0.09886 Eigenvalues --- 0.12765 0.13334 0.14670 0.15953 0.16000 Eigenvalues --- 0.16016 0.16045 0.16468 0.20885 0.22066 Eigenvalues --- 0.22679 0.27788 0.28457 0.28899 0.36629 Eigenvalues --- 0.37020 0.37081 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37419 0.37615 0.53932 Eigenvalues --- 0.55313 0.81666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.17663150D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65895 0.26923 0.07183 Iteration 1 RMS(Cart)= 0.00360303 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04906 -0.00019 -0.00016 -0.00028 -0.00044 2.04862 R2 2.05559 0.00002 0.00020 -0.00021 -0.00001 2.05558 R3 2.85717 -0.00003 0.00027 -0.00018 0.00009 2.85726 R4 2.91555 0.00008 0.00064 -0.00040 0.00024 2.91579 R5 2.03508 -0.00006 0.00002 -0.00021 -0.00020 2.03489 R6 2.48671 0.00052 0.00014 0.00050 0.00064 2.48735 R7 2.03171 -0.00007 0.00006 -0.00025 -0.00019 2.03152 R8 2.02814 0.00000 0.00005 -0.00007 -0.00002 2.02812 R9 2.05511 0.00003 -0.00036 0.00049 0.00013 2.05524 R10 2.05690 -0.00034 0.00013 -0.00092 -0.00080 2.05610 R11 2.85864 0.00016 0.00051 0.00017 0.00069 2.85933 R12 2.03543 0.00008 -0.00003 0.00015 0.00012 2.03555 R13 2.48607 0.00030 0.00033 -0.00014 0.00020 2.48627 R14 2.02321 0.00014 -0.00024 0.00055 0.00031 2.02352 R15 2.02891 0.00000 0.00007 -0.00008 -0.00001 2.02890 A1 1.86964 -0.00009 -0.00002 0.00021 0.00019 1.86983 A2 1.92704 0.00010 0.00017 -0.00072 -0.00055 1.92649 A3 1.92362 0.00008 -0.00087 0.00038 -0.00049 1.92313 A4 1.88706 0.00013 -0.00061 0.00122 0.00062 1.88768 A5 1.87253 0.00021 0.00126 0.00002 0.00128 1.87381 A6 1.97951 -0.00041 0.00010 -0.00101 -0.00091 1.97860 A7 2.01215 0.00002 -0.00048 0.00088 0.00042 2.01257 A8 2.18304 -0.00002 0.00036 -0.00088 -0.00050 2.18254 A9 2.08778 -0.00001 -0.00014 -0.00004 -0.00015 2.08763 A10 2.12818 -0.00006 0.00017 -0.00066 -0.00050 2.12768 A11 2.12586 0.00001 0.00025 -0.00037 -0.00012 2.12574 A12 2.02913 0.00005 -0.00042 0.00105 0.00063 2.02976 A13 1.89310 0.00012 0.00071 0.00029 0.00100 1.89410 A14 1.90139 0.00000 -0.00103 0.00005 -0.00098 1.90041 A15 2.03165 -0.00031 0.00007 -0.00108 -0.00101 2.03064 A16 1.85161 -0.00006 -0.00049 0.00058 0.00010 1.85171 A17 1.88144 0.00017 0.00124 -0.00008 0.00116 1.88261 A18 1.89645 0.00010 -0.00054 0.00039 -0.00015 1.89630 A19 1.98797 0.00030 0.00110 0.00000 0.00110 1.98907 A20 2.22079 -0.00042 -0.00089 -0.00038 -0.00127 2.21952 A21 2.07432 0.00013 -0.00020 0.00036 0.00017 2.07449 A22 2.14127 -0.00009 -0.00035 -0.00012 -0.00047 2.14079 A23 2.11229 0.00004 0.00008 -0.00016 -0.00008 2.11220 A24 2.02952 0.00005 0.00026 0.00025 0.00052 2.03003 D1 2.91104 0.00009 -0.00586 0.01053 0.00466 2.91571 D2 -0.25323 -0.00018 -0.01379 0.00871 -0.00508 -0.25832 D3 -1.33199 0.00012 -0.00615 0.01110 0.00495 -1.32704 D4 1.78692 -0.00015 -0.01408 0.00928 -0.00480 1.78212 D5 0.74229 0.00021 -0.00493 0.01133 0.00641 0.74870 D6 -2.42198 -0.00006 -0.01286 0.00952 -0.00334 -2.42532 D7 1.18080 0.00008 0.00193 0.00419 0.00612 1.18692 D8 -3.09426 0.00007 0.00119 0.00506 0.00625 -3.08801 D9 -0.94344 -0.00002 -0.00032 0.00482 0.00451 -0.93893 D10 -0.84915 0.00003 0.00171 0.00372 0.00543 -0.84372 D11 1.15897 0.00002 0.00096 0.00459 0.00556 1.16453 D12 -2.97339 -0.00007 -0.00054 0.00436 0.00381 -2.96958 D13 -2.93178 -0.00003 0.00156 0.00279 0.00435 -2.92743 D14 -0.92365 -0.00004 0.00081 0.00366 0.00448 -0.91918 D15 1.22717 -0.00013 -0.00069 0.00343 0.00273 1.22990 D16 0.03198 -0.00015 0.00132 -0.00203 -0.00072 0.03127 D17 -3.11670 0.00032 0.00642 0.00205 0.00847 -3.10823 D18 -3.13320 -0.00043 -0.00694 -0.00391 -0.01085 3.13914 D19 0.00130 0.00004 -0.00184 0.00018 -0.00166 -0.00036 D20 -3.13919 0.00007 -0.00663 0.00169 -0.00494 3.13905 D21 0.01795 0.00006 -0.00807 0.00315 -0.00491 0.01304 D22 1.01361 -0.00001 -0.00859 0.00212 -0.00647 1.00714 D23 -2.11243 -0.00002 -0.01002 0.00358 -0.00644 -2.11887 D24 -0.98582 -0.00008 -0.00839 0.00128 -0.00711 -0.99292 D25 2.17133 -0.00009 -0.00982 0.00274 -0.00708 2.16425 D26 -0.03454 -0.00007 0.00083 -0.00296 -0.00213 -0.03668 D27 3.12423 0.00001 0.00136 -0.00096 0.00040 3.12463 D28 3.12328 -0.00008 -0.00067 -0.00144 -0.00211 3.12118 D29 -0.00113 0.00001 -0.00014 0.00056 0.00042 -0.00071 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.009535 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-8.072241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940401 1.750115 0.052186 2 1 0 -2.896504 0.709812 0.353980 3 1 0 -2.256834 1.869901 -0.785440 4 6 0 -4.332338 2.102668 -0.421476 5 1 0 -4.527515 3.155677 -0.533768 6 6 0 -5.270306 1.231160 -0.726772 7 1 0 -5.114570 0.171793 -0.630900 8 1 0 -6.233001 1.539510 -1.087284 9 6 0 -2.434125 2.657299 1.193002 10 1 0 -1.367925 2.486507 1.322985 11 1 0 -2.538232 3.696786 0.888919 12 6 0 -3.100509 2.478001 2.539563 13 1 0 -2.716397 3.127995 3.307840 14 6 0 -4.053773 1.625063 2.847443 15 1 0 -4.492212 0.964082 2.128075 16 1 0 -4.446977 1.571142 3.845040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084083 0.000000 3 H 1.087765 1.747359 0.000000 4 C 1.511998 2.145459 2.119992 0.000000 5 H 2.199518 3.070920 2.621555 1.076816 0.000000 6 C 2.510885 2.659842 3.080981 1.316250 2.071896 7 H 2.772132 2.485814 3.327779 2.093805 3.042636 8 H 3.490553 3.727983 4.001272 2.091164 2.413931 9 C 1.542970 2.170358 2.136740 2.552913 2.759057 10 H 2.151716 2.536172 2.369772 3.460956 3.725362 11 H 2.156709 3.055574 2.494027 2.734441 2.504812 12 C 2.596632 2.818667 3.483851 3.228936 3.455568 13 H 3.542317 3.821693 4.306848 4.191701 4.247218 14 C 3.011427 2.897295 4.060392 3.315348 3.741630 15 H 2.708372 2.399656 3.782327 2.796810 3.448151 16 H 4.085038 3.915783 5.131017 4.301025 4.657381 6 7 8 9 10 6 C 0.000000 7 H 1.075036 0.000000 8 H 1.073234 1.824780 0.000000 9 C 3.709895 4.085234 4.569531 0.000000 10 H 4.583227 4.817978 5.511367 1.087588 0.000000 11 H 4.019203 4.623088 4.712806 1.088044 1.738622 12 C 4.114799 4.407593 4.883369 1.513091 2.117069 13 H 5.137949 5.477594 5.848667 2.184897 2.483854 14 C 3.796067 3.916140 4.498715 2.534945 3.206219 15 H 2.971012 2.937174 3.701351 2.824370 3.567508 16 H 4.657781 4.736865 5.245827 3.502087 4.084019 11 12 13 14 15 11 H 0.000000 12 C 2.127491 0.000000 13 H 2.491274 1.077165 0.000000 14 C 3.228733 1.315677 2.063818 0.000000 15 H 3.580673 2.097168 3.037744 1.070802 0.000000 16 H 4.111000 2.083180 2.388992 1.073646 1.821685 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 0.456029 -0.929069 -0.505294 2 1 0 0.398700 -0.431581 -1.466779 3 1 0 0.851344 -1.926630 -0.683706 4 6 0 1.413976 -0.199203 0.408911 5 1 0 1.371782 -0.488279 1.445341 6 6 0 2.286521 0.706904 0.021422 7 1 0 2.361986 1.021176 -1.003878 8 1 0 2.963722 1.171650 0.712250 9 6 0 -0.956219 -1.093842 0.094009 10 1 0 -1.509302 -1.805003 -0.515250 11 1 0 -0.869786 -1.544820 1.080410 12 6 0 -1.788117 0.164828 0.208635 13 1 0 -2.766921 0.005574 0.629187 14 6 0 -1.444927 1.380678 -0.158699 15 1 0 -0.481895 1.610981 -0.566309 16 1 0 -2.123210 2.205154 -0.045176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7037183 2.3962827 1.8673171 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 220.9052370849 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= 8.93D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 -0.000050 0.000279 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159513 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0018 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 -0.000030629 -0.000075694 -0.000023589 2 1 0.000051833 0.000018109 -0.000046325 3 1 -0.000054847 -0.000023771 -0.000020632 4 6 0.000106938 0.000049471 0.000084393 5 1 0.000016477 0.000010612 -0.000006496 6 6 -0.000067826 -0.000039840 -0.000130175 7 1 -0.000012163 -0.000006258 0.000017443 8 1 -0.000019811 -0.000010903 0.000055984 9 6 0.000037189 0.000018358 0.000049889 10 1 -0.000056085 0.000040791 -0.000001626 11 1 0.000040071 -0.000014827 0.000002477 12 6 0.000192790 0.000163437 -0.000001750 13 1 -0.000016395 0.000011293 0.000009425 14 6 -0.000196781 -0.000107227 -0.000017478 15 1 0.000024333 -0.000008015 0.000030231 16 1 -0.000015094 -0.000025534 -0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196781 RMS 0.000063457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229716 RMS 0.000048594 Search for a local minimum. Step number 8 out of a maximum of 78 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 7 8 DE= -7.51D-06 DEPred=-8.07D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5607D-02 Trust test= 9.30D-01 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00208 0.00279 0.00538 0.01266 0.01824 Eigenvalues --- 0.02654 0.02685 0.02730 0.03658 0.04226 Eigenvalues --- 0.04754 0.05136 0.05313 0.09370 0.09895 Eigenvalues --- 0.12848 0.13300 0.14737 0.15930 0.15998 Eigenvalues --- 0.16011 0.16044 0.16464 0.20966 0.21976 Eigenvalues --- 0.22682 0.27766 0.28319 0.28699 0.36612 Eigenvalues --- 0.37063 0.37109 0.37188 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37386 0.37575 0.54186 Eigenvalues --- 0.55447 0.76124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.89312162D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82893 0.10723 0.05438 0.00945 Iteration 1 RMS(Cart)= 0.00115226 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04862 -0.00003 0.00005 -0.00009 -0.00003 2.04859 R2 2.05558 -0.00002 0.00004 -0.00002 0.00003 2.05560 R3 2.85726 -0.00003 0.00002 -0.00021 -0.00019 2.85707 R4 2.91579 0.00010 0.00007 0.00030 0.00037 2.91616 R5 2.03489 0.00001 0.00004 -0.00001 0.00003 2.03492 R6 2.48735 0.00012 -0.00010 0.00019 0.00009 2.48744 R7 2.03152 0.00001 0.00005 -0.00003 0.00002 2.03154 R8 2.02812 0.00000 0.00001 -0.00001 0.00000 2.02812 R9 2.05524 -0.00006 -0.00008 0.00002 -0.00006 2.05518 R10 2.05610 -0.00002 0.00017 -0.00020 -0.00003 2.05608 R11 2.85933 0.00002 -0.00004 0.00008 0.00004 2.85937 R12 2.03555 0.00001 -0.00003 0.00009 0.00007 2.03561 R13 2.48627 0.00023 0.00002 0.00019 0.00021 2.48648 R14 2.02352 -0.00003 -0.00011 0.00007 -0.00003 2.02349 R15 2.02890 0.00001 0.00001 0.00002 0.00003 2.02893 A1 1.86983 -0.00004 -0.00006 -0.00031 -0.00037 1.86946 A2 1.92649 0.00006 0.00013 0.00029 0.00042 1.92691 A3 1.92313 0.00004 -0.00005 0.00035 0.00030 1.92343 A4 1.88768 0.00000 -0.00020 -0.00024 -0.00044 1.88724 A5 1.87381 0.00008 -0.00001 0.00028 0.00026 1.87408 A6 1.97860 -0.00014 0.00017 -0.00038 -0.00021 1.97839 A7 2.01257 -0.00004 -0.00018 -0.00016 -0.00033 2.01224 A8 2.18254 0.00006 0.00017 0.00019 0.00036 2.18290 A9 2.08763 -0.00001 -0.00001 -0.00004 -0.00004 2.08758 A10 2.12768 0.00000 0.00012 -0.00008 0.00004 2.12773 A11 2.12574 0.00001 0.00007 0.00006 0.00013 2.12587 A12 2.02976 -0.00001 -0.00020 0.00002 -0.00017 2.02959 A13 1.89410 0.00004 -0.00006 0.00031 0.00025 1.89435 A14 1.90041 0.00002 -0.00001 -0.00011 -0.00012 1.90029 A15 2.03064 -0.00007 0.00024 -0.00003 0.00021 2.03085 A16 1.85171 -0.00003 -0.00012 -0.00041 -0.00053 1.85118 A17 1.88261 0.00003 0.00000 0.00013 0.00013 1.88274 A18 1.89630 0.00001 -0.00009 0.00008 -0.00001 1.89629 A19 1.98907 0.00006 -0.00002 0.00000 -0.00002 1.98905 A20 2.21952 -0.00010 0.00010 -0.00008 0.00002 2.21954 A21 2.07449 0.00004 -0.00007 0.00009 0.00002 2.07450 A22 2.14079 -0.00001 0.00003 0.00008 0.00011 2.14090 A23 2.11220 0.00003 0.00004 0.00012 0.00016 2.11236 A24 2.03003 -0.00003 -0.00006 -0.00019 -0.00026 2.02977 D1 2.91571 0.00000 -0.00168 0.00255 0.00087 2.91658 D2 -0.25832 0.00001 -0.00164 0.00206 0.00042 -0.25790 D3 -1.32704 -0.00001 -0.00180 0.00220 0.00040 -1.32664 D4 1.78212 -0.00001 -0.00175 0.00170 -0.00005 1.78206 D5 0.74870 0.00000 -0.00184 0.00215 0.00030 0.74901 D6 -2.42532 0.00001 -0.00180 0.00165 -0.00015 -2.42547 D7 1.18692 0.00000 -0.00087 -0.00087 -0.00175 1.18518 D8 -3.08801 -0.00001 -0.00105 -0.00126 -0.00230 -3.09031 D9 -0.93893 -0.00003 -0.00100 -0.00127 -0.00226 -0.94120 D10 -0.84372 -0.00002 -0.00077 -0.00084 -0.00161 -0.84534 D11 1.16453 -0.00002 -0.00094 -0.00123 -0.00217 1.16236 D12 -2.96958 -0.00004 -0.00089 -0.00124 -0.00213 -2.97171 D13 -2.92743 0.00000 -0.00062 -0.00050 -0.00111 -2.92855 D14 -0.91918 0.00000 -0.00079 -0.00088 -0.00167 -0.92085 D15 1.22990 -0.00002 -0.00074 -0.00089 -0.00163 1.22827 D16 0.03127 0.00001 0.00041 0.00015 0.00055 0.03182 D17 -3.10823 -0.00005 -0.00015 -0.00094 -0.00110 -3.10933 D18 3.13914 0.00002 0.00045 -0.00037 0.00008 3.13921 D19 -0.00036 -0.00005 -0.00011 -0.00146 -0.00158 -0.00194 D20 3.13905 0.00003 0.00010 0.00186 0.00196 3.14101 D21 0.01304 0.00001 -0.00014 0.00111 0.00096 0.01400 D22 1.00714 0.00000 0.00001 0.00137 0.00138 1.00853 D23 -2.11887 -0.00002 -0.00023 0.00062 0.00039 -2.11848 D24 -0.99292 0.00001 0.00019 0.00175 0.00194 -0.99098 D25 2.16425 -0.00001 -0.00005 0.00100 0.00094 2.16520 D26 -0.03668 0.00003 0.00048 0.00083 0.00131 -0.03537 D27 3.12463 0.00000 0.00013 0.00030 0.00043 3.12506 D28 3.12118 0.00002 0.00022 0.00004 0.00027 3.12144 D29 -0.00071 -0.00001 -0.00013 -0.00048 -0.00061 -0.00132 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003470 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-4.472738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940025 1.750020 0.051787 2 1 0 -2.895048 0.709440 0.352395 3 1 0 -2.257260 1.870851 -0.786361 4 6 0 -4.332224 2.102418 -0.420900 5 1 0 -4.527383 3.155519 -0.532537 6 6 0 -5.270335 1.231139 -0.726605 7 1 0 -5.114731 0.171687 -0.631354 8 1 0 -6.233589 1.539699 -1.085448 9 6 0 -2.433687 2.656854 1.193118 10 1 0 -1.367613 2.485843 1.323561 11 1 0 -2.536862 3.696388 0.888927 12 6 0 -3.100820 2.478164 2.539413 13 1 0 -2.717822 3.129269 3.307354 14 6 0 -4.054278 1.625246 2.847228 15 1 0 -4.491534 0.963027 2.128305 16 1 0 -4.448409 1.571946 3.844510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084065 0.000000 3 H 1.087778 1.747117 0.000000 4 C 1.511898 2.145658 2.119590 0.000000 5 H 2.199220 3.070982 2.620737 1.076834 0.000000 6 C 2.511071 2.660526 3.080815 1.316296 2.071926 7 H 2.772574 2.486752 3.328112 2.093879 3.042696 8 H 3.490717 3.728617 4.001288 2.091283 2.414068 9 C 1.543166 2.170736 2.137117 2.552821 2.758643 10 H 2.152051 2.536106 2.370962 3.461081 3.725280 11 H 2.156778 3.055818 2.493463 2.734906 2.505050 12 C 2.596985 2.820244 3.484422 3.228157 3.454094 13 H 3.542656 3.823449 4.307463 4.190536 4.244992 14 C 3.011913 2.899432 4.061104 3.314455 3.740104 15 H 2.708960 2.401443 3.783042 2.796791 3.447954 16 H 4.085545 3.918126 5.131807 4.299840 4.655371 6 7 8 9 10 6 C 0.000000 7 H 1.075046 0.000000 8 H 1.073237 1.824693 0.000000 9 C 3.710063 4.085676 4.569371 0.000000 10 H 4.583525 4.818496 5.511464 1.087555 0.000000 11 H 4.019860 4.623871 4.713306 1.088029 1.738238 12 C 4.114455 4.407883 4.882067 1.513111 2.117159 13 H 5.137221 5.477762 5.846713 2.184926 2.484451 14 C 3.795576 3.916367 4.496961 2.535076 3.206300 15 H 2.971350 2.937739 3.700745 2.824599 3.567277 16 H 4.656909 4.736884 5.243319 3.502285 4.084323 11 12 13 14 15 11 H 0.000000 12 C 2.127492 0.000000 13 H 2.490614 1.077199 0.000000 14 C 3.229105 1.315789 2.063955 0.000000 15 H 3.581628 2.097316 3.037896 1.070784 0.000000 16 H 4.111293 2.083387 2.389292 1.073662 1.821538 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 0.456223 -0.929837 -0.504957 2 1 0 0.399699 -0.434153 -1.467401 3 1 0 0.852061 -1.927533 -0.681525 4 6 0 1.413398 -0.198861 0.409005 5 1 0 1.370417 -0.487143 1.445643 6 6 0 2.286458 0.706801 0.021479 7 1 0 2.362730 1.020386 -1.003983 8 1 0 2.962348 1.173016 0.712603 9 6 0 -0.956534 -1.093847 0.093858 10 1 0 -1.509882 -1.804850 -0.515286 11 1 0 -0.870633 -1.545150 1.080141 12 6 0 -1.787898 0.165190 0.208600 13 1 0 -2.766233 0.006536 0.630557 14 6 0 -1.444399 1.380940 -0.159178 15 1 0 -0.481929 1.610697 -0.568374 16 1 0 -2.122069 2.205879 -0.045211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7014621 2.3968617 1.8674566 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 220.9006555308 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= 8.94D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000066 0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159931 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0018 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 0.000038968 -0.000056002 -0.000017021 2 1 0.000002741 0.000015296 0.000004840 3 1 0.000000146 0.000008789 0.000024977 4 6 0.000010656 0.000053366 0.000006568 5 1 -0.000010550 -0.000000074 0.000020082 6 6 -0.000055956 -0.000034706 0.000021474 7 1 0.000008585 -0.000001097 0.000001072 8 1 0.000015077 0.000008825 -0.000009988 9 6 0.000055815 -0.000011755 -0.000019794 10 1 -0.000033761 -0.000022234 -0.000006518 11 1 -0.000016467 -0.000003718 0.000001461 12 6 0.000019816 0.000136398 0.000000001 13 1 -0.000011894 -0.000024474 -0.000002075 14 6 -0.000040467 -0.000090291 -0.000012929 15 1 0.000013220 0.000018019 -0.000007694 16 1 0.000004069 0.000003659 -0.000004457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136398 RMS 0.000032476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110492 RMS 0.000029405 Search for a local minimum. Step number 9 out of a maximum of 78 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 7 8 9 DE= -4.18D-07 DEPred=-4.47D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 7.27D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00205 0.00263 0.00538 0.01339 0.01948 Eigenvalues --- 0.02650 0.02717 0.02827 0.03613 0.04282 Eigenvalues --- 0.04756 0.05292 0.05469 0.09661 0.10012 Eigenvalues --- 0.12959 0.13476 0.14782 0.15883 0.16004 Eigenvalues --- 0.16024 0.16044 0.16458 0.20294 0.21860 Eigenvalues --- 0.22684 0.26908 0.28301 0.28703 0.36638 Eigenvalues --- 0.36877 0.37086 0.37208 0.37230 0.37230 Eigenvalues --- 0.37231 0.37256 0.37320 0.37573 0.53943 Eigenvalues --- 0.57124 0.65721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.93376856D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02554 -0.00583 -0.00796 -0.00739 -0.00437 Iteration 1 RMS(Cart)= 0.00106995 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04859 -0.00001 0.00000 -0.00004 -0.00004 2.04855 R2 2.05560 -0.00002 -0.00001 -0.00002 -0.00002 2.05558 R3 2.85707 0.00002 -0.00002 0.00003 0.00001 2.85708 R4 2.91616 -0.00004 -0.00001 0.00004 0.00003 2.91620 R5 2.03492 0.00000 0.00000 0.00001 0.00001 2.03493 R6 2.48744 0.00004 0.00000 0.00004 0.00005 2.48748 R7 2.03154 0.00000 0.00000 0.00001 0.00001 2.03155 R8 2.02812 -0.00001 0.00000 -0.00002 -0.00002 2.02811 R9 2.05518 -0.00003 0.00002 -0.00008 -0.00007 2.05511 R10 2.05608 0.00000 -0.00002 0.00000 -0.00002 2.05606 R11 2.85937 -0.00002 -0.00001 0.00000 -0.00001 2.85935 R12 2.03561 -0.00002 0.00000 -0.00003 -0.00003 2.03559 R13 2.48648 0.00006 -0.00001 0.00010 0.00009 2.48657 R14 2.02349 -0.00001 0.00001 -0.00006 -0.00005 2.02343 R15 2.02893 -0.00001 0.00000 0.00000 0.00000 2.02892 A1 1.86946 -0.00001 -0.00001 0.00001 -0.00001 1.86945 A2 1.92691 0.00002 -0.00001 0.00021 0.00020 1.92711 A3 1.92343 0.00002 0.00004 0.00008 0.00012 1.92355 A4 1.88724 0.00005 0.00003 0.00004 0.00007 1.88731 A5 1.87408 0.00001 -0.00003 -0.00004 -0.00007 1.87401 A6 1.97839 -0.00009 -0.00003 -0.00028 -0.00031 1.97808 A7 2.01224 0.00000 0.00001 -0.00008 -0.00007 2.01216 A8 2.18290 0.00000 0.00000 0.00012 0.00012 2.18302 A9 2.08758 0.00000 0.00000 -0.00003 -0.00003 2.08755 A10 2.12773 0.00000 -0.00001 -0.00001 -0.00002 2.12770 A11 2.12587 -0.00001 -0.00001 -0.00002 -0.00003 2.12584 A12 2.02959 0.00001 0.00002 0.00003 0.00005 2.02964 A13 1.89435 0.00002 -0.00001 0.00004 0.00003 1.89438 A14 1.90029 0.00002 0.00002 -0.00007 -0.00005 1.90024 A15 2.03085 -0.00010 0.00001 -0.00012 -0.00011 2.03074 A16 1.85118 0.00000 0.00000 0.00006 0.00006 1.85124 A17 1.88274 0.00004 -0.00003 0.00013 0.00010 1.88283 A18 1.89629 0.00002 0.00001 -0.00002 -0.00001 1.89628 A19 1.98905 0.00007 -0.00003 0.00020 0.00016 1.98921 A20 2.21954 -0.00011 0.00003 -0.00024 -0.00021 2.21933 A21 2.07450 0.00004 0.00001 0.00003 0.00004 2.07454 A22 2.14090 -0.00002 0.00001 -0.00005 -0.00004 2.14086 A23 2.11236 0.00001 0.00000 0.00005 0.00005 2.11242 A24 2.02977 0.00002 -0.00002 0.00000 -0.00001 2.02976 D1 2.91658 -0.00002 0.00042 -0.00093 -0.00052 2.91606 D2 -0.25790 -0.00001 0.00042 -0.00065 -0.00023 -0.25813 D3 -1.32664 0.00001 0.00042 -0.00079 -0.00037 -1.32702 D4 1.78206 0.00002 0.00042 -0.00050 -0.00008 1.78198 D5 0.74901 0.00000 0.00039 -0.00099 -0.00060 0.74841 D6 -2.42547 0.00001 0.00039 -0.00070 -0.00031 -2.42578 D7 1.18518 -0.00001 -0.00008 -0.00040 -0.00048 1.18470 D8 -3.09031 0.00002 -0.00007 -0.00035 -0.00042 -3.09073 D9 -0.94120 -0.00001 -0.00004 -0.00051 -0.00055 -0.94175 D10 -0.84534 -0.00001 -0.00007 -0.00042 -0.00049 -0.84583 D11 1.16236 0.00001 -0.00006 -0.00037 -0.00043 1.16192 D12 -2.97171 -0.00002 -0.00003 -0.00054 -0.00057 -2.97228 D13 -2.92855 -0.00003 -0.00007 -0.00028 -0.00035 -2.92890 D14 -0.92085 0.00000 -0.00007 -0.00022 -0.00029 -0.92114 D15 1.22827 -0.00003 -0.00003 -0.00039 -0.00042 1.22784 D16 0.03182 -0.00001 -0.00003 -0.00018 -0.00021 0.03161 D17 -3.10933 0.00001 -0.00004 0.00006 0.00002 -3.10931 D18 3.13921 0.00000 -0.00003 0.00012 0.00009 3.13931 D19 -0.00194 0.00002 -0.00003 0.00036 0.00032 -0.00161 D20 3.14101 0.00000 0.00042 0.00122 0.00164 -3.14054 D21 0.01400 0.00001 0.00046 0.00190 0.00236 0.01636 D22 1.00853 0.00001 0.00045 0.00115 0.00160 1.01012 D23 -2.11848 0.00002 0.00048 0.00183 0.00232 -2.11617 D24 -0.99098 -0.00002 0.00046 0.00103 0.00149 -0.98950 D25 2.16520 -0.00001 0.00050 0.00171 0.00220 2.16740 D26 -0.03537 -0.00001 -0.00006 -0.00020 -0.00025 -0.03562 D27 3.12506 -0.00001 -0.00006 -0.00031 -0.00036 3.12470 D28 3.12144 0.00000 -0.00002 0.00051 0.00049 3.12194 D29 -0.00132 0.00001 -0.00002 0.00040 0.00039 -0.00093 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.078203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940019 1.749687 0.051904 2 1 0 -2.895163 0.709162 0.352652 3 1 0 -2.257201 1.870323 -0.786212 4 6 0 -4.332138 2.102515 -0.420716 5 1 0 -4.527030 3.155713 -0.531937 6 6 0 -5.270602 1.231621 -0.726540 7 1 0 -5.115311 0.172090 -0.631621 8 1 0 -6.233722 1.540624 -1.085334 9 6 0 -2.433654 2.656787 1.193035 10 1 0 -1.367725 2.485416 1.323899 11 1 0 -2.536378 3.696215 0.888371 12 6 0 -3.101440 2.478871 2.539102 13 1 0 -2.719700 3.131115 3.306685 14 6 0 -4.053737 1.624681 2.847187 15 1 0 -4.489371 0.961009 2.128661 16 1 0 -4.448429 1.571684 3.844261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084044 0.000000 3 H 1.087765 1.747083 0.000000 4 C 1.511903 2.145792 2.119637 0.000000 5 H 2.199178 3.071009 2.620879 1.076838 0.000000 6 C 2.511171 2.660888 3.080923 1.316320 2.071931 7 H 2.772708 2.487227 3.328166 2.093892 3.042699 8 H 3.490773 3.728955 4.001362 2.091283 2.414034 9 C 1.543185 2.170824 2.137073 2.552578 2.758021 10 H 2.152064 2.536034 2.371092 3.460930 3.724867 11 H 2.156751 3.055848 2.493201 2.734656 2.504419 12 C 2.596907 2.820459 3.484363 3.227505 3.452782 13 H 3.542666 3.823997 4.307587 4.189450 4.242884 14 C 3.011578 2.898823 4.060723 3.314366 3.739859 15 H 2.708399 2.399820 3.782317 2.797692 3.449192 16 H 4.085212 3.917641 5.131466 4.299457 4.654722 6 7 8 9 10 6 C 0.000000 7 H 1.075050 0.000000 8 H 1.073227 1.824715 0.000000 9 C 3.710006 4.085875 4.569169 0.000000 10 H 4.583531 4.818707 5.511349 1.087519 0.000000 11 H 4.019719 4.623930 4.713008 1.088018 1.738238 12 C 4.114039 4.407994 4.881398 1.513105 2.117199 13 H 5.136349 5.477685 5.845327 2.185022 2.485197 14 C 3.795627 3.916512 4.497124 2.534981 3.205610 15 H 2.972495 2.938257 3.702497 2.824364 3.565969 16 H 4.656590 4.736783 5.243009 3.502251 4.083855 11 12 13 14 15 11 H 0.000000 12 C 2.127471 0.000000 13 H 2.490218 1.077186 0.000000 14 C 3.229643 1.315837 2.064010 0.000000 15 H 3.582437 2.097313 3.037899 1.070755 0.000000 16 H 4.111795 2.083461 2.389418 1.073660 1.821505 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 0.456147 -0.929626 -0.505404 2 1 0 0.399515 -0.433711 -1.467700 3 1 0 0.851951 -1.927267 -0.682275 4 6 0 1.413182 -0.198936 0.408941 5 1 0 1.369734 -0.487349 1.445527 6 6 0 2.286421 0.706824 0.021962 7 1 0 2.363104 1.020610 -1.003411 8 1 0 2.962147 1.172723 0.713445 9 6 0 -0.956487 -1.093884 0.093680 10 1 0 -1.510092 -1.804369 -0.515772 11 1 0 -0.870323 -1.545828 1.079635 12 6 0 -1.787503 0.165272 0.209547 13 1 0 -2.765196 0.006990 0.633094 14 6 0 -1.444476 1.380737 -0.159783 15 1 0 -0.482776 1.609970 -0.571002 16 1 0 -2.121762 2.205905 -0.045202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010564 2.3970267 1.8677746 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 220.9042339327 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= 8.94D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160075 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0018 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 0.000039433 -0.000002804 -0.000014688 2 1 -0.000008573 0.000006384 0.000006825 3 1 0.000001142 0.000005114 0.000013208 4 6 -0.000027130 0.000018904 0.000009916 5 1 -0.000006482 -0.000004005 0.000008097 6 6 -0.000002910 -0.000018573 0.000013846 7 1 0.000002806 0.000001254 0.000002831 8 1 0.000005652 0.000007466 -0.000002490 9 6 0.000028338 -0.000010248 -0.000022386 10 1 -0.000007657 -0.000020607 0.000004592 11 1 -0.000012611 -0.000002717 -0.000004775 12 6 0.000002671 0.000032083 0.000022140 13 1 -0.000022690 -0.000004140 -0.000006869 14 6 0.000009842 -0.000026305 -0.000004319 15 1 -0.000008007 0.000011856 -0.000022212 16 1 0.000006175 0.000006338 -0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039433 RMS 0.000014375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073263 RMS 0.000019185 Search for a local minimum. Step number 10 out of a maximum of 78 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 7 8 9 10 DE= -1.44D-07 DEPred=-1.08D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.20D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00252 0.00524 0.01506 0.01989 Eigenvalues --- 0.02668 0.02805 0.02854 0.03797 0.04275 Eigenvalues --- 0.04888 0.05299 0.05647 0.09665 0.09931 Eigenvalues --- 0.12954 0.13561 0.14758 0.15724 0.16003 Eigenvalues --- 0.16031 0.16072 0.16147 0.20400 0.21667 Eigenvalues --- 0.22462 0.25371 0.28389 0.28914 0.35649 Eigenvalues --- 0.36686 0.37106 0.37214 0.37230 0.37231 Eigenvalues --- 0.37231 0.37246 0.37413 0.37649 0.44259 Eigenvalues --- 0.54355 0.69292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.03505704D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42667 -0.25893 -0.13295 -0.02158 -0.01322 Iteration 1 RMS(Cart)= 0.00119792 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04855 0.00000 -0.00004 -0.00001 -0.00004 2.04850 R2 2.05558 -0.00001 -0.00002 -0.00001 -0.00003 2.05555 R3 2.85708 0.00002 -0.00003 0.00005 0.00002 2.85711 R4 2.91620 -0.00004 0.00006 -0.00002 0.00005 2.91624 R5 2.03493 0.00000 0.00000 0.00000 0.00000 2.03493 R6 2.48748 0.00000 0.00006 -0.00005 0.00001 2.48750 R7 2.03155 0.00000 0.00000 0.00001 0.00001 2.03155 R8 2.02811 0.00000 -0.00001 -0.00001 -0.00002 2.02809 R9 2.05511 0.00000 -0.00003 -0.00003 -0.00006 2.05505 R10 2.05606 0.00000 -0.00005 0.00003 -0.00002 2.05604 R11 2.85935 -0.00001 0.00002 0.00003 0.00005 2.85941 R12 2.03559 -0.00002 0.00001 -0.00005 -0.00004 2.03554 R13 2.48657 -0.00001 0.00008 -0.00003 0.00004 2.48662 R14 2.02343 0.00001 0.00000 -0.00004 -0.00005 2.02339 R15 2.02892 -0.00001 0.00000 -0.00001 -0.00001 2.02892 A1 1.86945 0.00000 -0.00004 0.00007 0.00002 1.86947 A2 1.92711 0.00000 0.00013 -0.00007 0.00006 1.92717 A3 1.92355 0.00001 0.00010 -0.00007 0.00003 1.92358 A4 1.88731 0.00003 -0.00001 0.00019 0.00017 1.88748 A5 1.87401 0.00000 0.00003 -0.00005 -0.00001 1.87399 A6 1.97808 -0.00004 -0.00020 -0.00005 -0.00026 1.97782 A7 2.01216 0.00001 -0.00004 -0.00001 -0.00005 2.01211 A8 2.18302 -0.00002 0.00006 0.00001 0.00007 2.18310 A9 2.08755 0.00001 -0.00002 0.00000 -0.00002 2.08753 A10 2.12770 0.00000 -0.00003 0.00003 -0.00001 2.12770 A11 2.12584 -0.00001 0.00000 -0.00005 -0.00005 2.12579 A12 2.02964 0.00001 0.00004 0.00002 0.00006 2.02970 A13 1.89438 0.00002 0.00008 -0.00007 0.00000 1.89439 A14 1.90024 0.00002 -0.00005 -0.00008 -0.00012 1.90012 A15 2.03074 -0.00007 -0.00009 0.00002 -0.00007 2.03068 A16 1.85124 0.00000 -0.00004 0.00019 0.00015 1.85138 A17 1.88283 0.00003 0.00008 -0.00003 0.00005 1.88288 A18 1.89628 0.00002 0.00002 0.00000 0.00002 1.89630 A19 1.98921 0.00005 0.00009 0.00010 0.00019 1.98940 A20 2.21933 -0.00007 -0.00013 -0.00004 -0.00017 2.21917 A21 2.07454 0.00002 0.00004 -0.00005 -0.00002 2.07452 A22 2.14086 -0.00002 -0.00001 -0.00001 -0.00003 2.14084 A23 2.11242 0.00000 0.00004 -0.00002 0.00002 2.11244 A24 2.02976 0.00002 -0.00002 0.00002 0.00000 2.02976 D1 2.91606 -0.00001 0.00017 0.00020 0.00036 2.91643 D2 -0.25813 -0.00001 0.00028 0.00025 0.00053 -0.25759 D3 -1.32702 0.00000 0.00018 0.00034 0.00052 -1.32649 D4 1.78198 0.00001 0.00029 0.00040 0.00069 1.78267 D5 0.74841 0.00001 0.00009 0.00038 0.00046 0.74887 D6 -2.42578 0.00001 0.00020 0.00043 0.00063 -2.42515 D7 1.18470 0.00000 -0.00023 -0.00127 -0.00150 1.18320 D8 -3.09073 0.00001 -0.00026 -0.00113 -0.00139 -3.09212 D9 -0.94175 0.00000 -0.00033 -0.00119 -0.00152 -0.94327 D10 -0.84583 -0.00001 -0.00025 -0.00129 -0.00154 -0.84737 D11 1.16192 0.00001 -0.00027 -0.00115 -0.00142 1.16050 D12 -2.97228 -0.00001 -0.00035 -0.00121 -0.00155 -2.97383 D13 -2.92890 -0.00003 -0.00013 -0.00146 -0.00159 -2.93048 D14 -0.92114 -0.00001 -0.00016 -0.00132 -0.00148 -0.92262 D15 1.22784 -0.00003 -0.00023 -0.00137 -0.00160 1.22624 D16 0.03161 0.00000 -0.00010 0.00005 -0.00005 0.03157 D17 -3.10931 0.00000 -0.00019 0.00018 -0.00001 -3.10932 D18 3.13931 0.00000 0.00002 0.00011 0.00013 3.13944 D19 -0.00161 0.00001 -0.00008 0.00024 0.00017 -0.00145 D20 -3.14054 0.00001 0.00076 0.00139 0.00215 -3.13838 D21 0.01636 0.00000 0.00094 0.00102 0.00197 0.01832 D22 1.01012 0.00001 0.00066 0.00150 0.00216 1.01229 D23 -2.11617 0.00001 0.00084 0.00113 0.00197 -2.11419 D24 -0.98950 -0.00001 0.00066 0.00130 0.00195 -0.98754 D25 2.16740 -0.00002 0.00083 0.00093 0.00176 2.16916 D26 -0.03562 -0.00001 0.00003 -0.00027 -0.00024 -0.03586 D27 3.12470 0.00000 -0.00008 0.00026 0.00018 3.12488 D28 3.12194 -0.00002 0.00022 -0.00065 -0.00043 3.12150 D29 -0.00093 0.00000 0.00010 -0.00012 -0.00001 -0.00094 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.032574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939604 1.749742 0.051576 2 1 0 -2.894386 0.709116 0.351834 3 1 0 -2.257065 1.870964 -0.786663 4 6 0 -4.332022 2.102588 -0.420188 5 1 0 -4.526960 3.155806 -0.531148 6 6 0 -5.270763 1.231774 -0.725418 7 1 0 -5.115490 0.172226 -0.630622 8 1 0 -6.234059 1.540914 -1.083596 9 6 0 -2.433185 2.656520 1.192974 10 1 0 -1.367509 2.484283 1.324504 11 1 0 -2.535019 3.695964 0.888103 12 6 0 -3.102035 2.479189 2.538620 13 1 0 -2.721857 3.132508 3.306031 14 6 0 -4.053833 1.624301 2.846408 15 1 0 -4.488212 0.959819 2.127909 16 1 0 -4.449618 1.571798 3.843070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084022 0.000000 3 H 1.087750 1.747067 0.000000 4 C 1.511916 2.145829 2.119765 0.000000 5 H 2.199154 3.071034 2.620789 1.076839 0.000000 6 C 2.511237 2.660980 3.081346 1.316327 2.071928 7 H 2.772802 2.487323 3.328762 2.093896 3.042698 8 H 3.490796 3.729044 4.001698 2.091251 2.413972 9 C 1.543209 2.170853 2.137073 2.552394 2.757857 10 H 2.152064 2.535480 2.371602 3.460922 3.725119 11 H 2.156675 3.055813 2.492535 2.734903 2.504770 12 C 2.596895 2.821048 3.484454 3.226336 3.451333 13 H 3.542729 3.824902 4.307862 4.187849 4.240623 14 C 3.011367 2.899101 4.060595 3.313125 3.738615 15 H 2.708012 2.399496 3.781923 2.796984 3.448833 16 H 4.085001 3.918124 5.131396 4.297783 4.652832 6 7 8 9 10 6 C 0.000000 7 H 1.075052 0.000000 8 H 1.073219 1.824744 0.000000 9 C 3.709714 4.085582 4.568806 0.000000 10 H 4.583268 4.818245 5.511097 1.087488 0.000000 11 H 4.019947 4.624077 4.713251 1.088008 1.738303 12 C 4.112587 4.406833 4.879588 1.513132 2.117235 13 H 5.134422 5.476311 5.842736 2.185156 2.486142 14 C 3.793802 3.914764 4.495027 2.534920 3.205012 15 H 2.971165 2.936541 3.701273 2.824188 3.564862 16 H 4.654135 4.734565 5.239963 3.502232 4.083528 11 12 13 14 15 11 H 0.000000 12 C 2.127499 0.000000 13 H 2.489732 1.077163 0.000000 14 C 3.230099 1.315860 2.064002 0.000000 15 H 3.583096 2.097298 3.037855 1.070730 0.000000 16 H 4.112128 2.083490 2.389432 1.073656 1.821478 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 0.456002 -0.930371 -0.505278 2 1 0 0.399825 -0.435163 -1.467939 3 1 0 0.851643 -1.928221 -0.681248 4 6 0 1.412593 -0.199071 0.409065 5 1 0 1.368818 -0.487067 1.445754 6 6 0 2.285686 0.706838 0.022087 7 1 0 2.362610 1.020317 -1.003365 8 1 0 2.961030 1.173110 0.713679 9 6 0 -0.956885 -1.093889 0.093478 10 1 0 -1.510941 -1.803519 -0.516503 11 1 0 -0.871103 -1.546429 1.079181 12 6 0 -1.786843 0.165937 0.209998 13 1 0 -2.763979 0.008775 0.635187 14 6 0 -1.443283 1.380936 -0.160452 15 1 0 -0.481915 1.609128 -0.572959 16 1 0 -2.119606 2.206791 -0.045179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984293 2.3985968 1.8685704 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 220.9172487753 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= 8.94D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000030 0.000121 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160167 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0018 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 0.000016767 0.000021685 0.000019416 2 1 -0.000015690 -0.000009966 0.000010211 3 1 -0.000001548 0.000004104 0.000002787 4 6 -0.000021593 0.000008214 -0.000011421 5 1 -0.000004732 -0.000004929 0.000002300 6 6 0.000023599 -0.000009156 0.000007327 7 1 0.000000347 0.000003052 -0.000002950 8 1 -0.000003989 0.000002631 0.000000916 9 6 0.000002923 -0.000019069 -0.000017401 10 1 0.000018372 -0.000008699 0.000003001 11 1 -0.000005527 0.000001418 0.000003097 12 6 -0.000042452 0.000001823 0.000001666 13 1 0.000004671 -0.000004635 -0.000001877 14 6 0.000019009 0.000020939 -0.000000017 15 1 -0.000003641 -0.000007760 -0.000020347 16 1 0.000013483 0.000000350 0.000003291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042452 RMS 0.000012527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033656 RMS 0.000010764 Search for a local minimum. Step number 11 out of a maximum of 78 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 7 8 9 10 11 DE= -9.20D-08 DEPred=-1.03D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 6.85D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00244 0.00516 0.01593 0.02035 Eigenvalues --- 0.02692 0.02805 0.02879 0.03784 0.04264 Eigenvalues --- 0.04923 0.05234 0.05422 0.09664 0.09960 Eigenvalues --- 0.12930 0.13541 0.14643 0.15966 0.16005 Eigenvalues --- 0.16028 0.16074 0.16203 0.21398 0.21710 Eigenvalues --- 0.22847 0.25997 0.28340 0.28878 0.35272 Eigenvalues --- 0.36677 0.37179 0.37223 0.37230 0.37231 Eigenvalues --- 0.37235 0.37281 0.37433 0.37805 0.41029 Eigenvalues --- 0.54329 0.69888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.48962215D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92159 0.25132 -0.22795 0.05427 0.00077 Iteration 1 RMS(Cart)= 0.00044548 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04850 0.00001 0.00000 0.00002 0.00001 2.04852 R2 2.05555 0.00000 0.00000 -0.00001 -0.00002 2.05553 R3 2.85711 0.00001 0.00001 0.00002 0.00003 2.85714 R4 2.91624 -0.00003 -0.00002 -0.00003 -0.00005 2.91620 R5 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R6 2.48750 -0.00001 0.00000 0.00000 0.00000 2.48750 R7 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 R8 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R9 2.05505 0.00002 0.00000 0.00002 0.00002 2.05507 R10 2.05604 0.00000 0.00000 0.00000 0.00000 2.05603 R11 2.85941 -0.00001 -0.00001 0.00000 0.00000 2.85940 R12 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03553 R13 2.48662 -0.00003 0.00000 -0.00002 -0.00002 2.48660 R14 2.02339 0.00002 0.00000 0.00003 0.00003 2.02342 R15 2.02892 0.00000 0.00000 0.00000 0.00000 2.02891 A1 1.86947 0.00001 0.00002 0.00005 0.00006 1.86954 A2 1.92717 -0.00002 0.00001 -0.00012 -0.00011 1.92706 A3 1.92358 0.00000 0.00000 -0.00002 -0.00002 1.92356 A4 1.88748 0.00000 0.00002 0.00000 0.00002 1.88750 A5 1.87399 -0.00001 -0.00003 0.00003 0.00000 1.87400 A6 1.97782 0.00002 -0.00002 0.00008 0.00005 1.97787 A7 2.01211 0.00002 0.00001 0.00006 0.00007 2.01218 A8 2.18310 -0.00003 -0.00001 -0.00009 -0.00010 2.18300 A9 2.08753 0.00001 0.00000 0.00003 0.00003 2.08756 A10 2.12770 0.00000 -0.00001 0.00001 0.00000 2.12770 A11 2.12579 0.00000 -0.00001 -0.00001 -0.00002 2.12577 A12 2.02970 0.00000 0.00001 0.00000 0.00001 2.02971 A13 1.89439 0.00000 -0.00001 0.00002 0.00001 1.89439 A14 1.90012 0.00001 0.00001 0.00001 0.00002 1.90013 A15 2.03068 -0.00002 -0.00002 -0.00008 -0.00010 2.03057 A16 1.85138 0.00000 0.00003 0.00004 0.00006 1.85145 A17 1.88288 0.00001 0.00000 0.00003 0.00003 1.88291 A18 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A19 1.98940 0.00001 0.00001 0.00004 0.00005 1.98946 A20 2.21917 -0.00002 -0.00002 -0.00007 -0.00009 2.21907 A21 2.07452 0.00001 0.00001 0.00003 0.00003 2.07456 A22 2.14084 -0.00001 -0.00001 -0.00002 -0.00003 2.14081 A23 2.11244 -0.00001 0.00000 -0.00003 -0.00003 2.11241 A24 2.02976 0.00001 0.00001 0.00006 0.00007 2.02983 D1 2.91643 0.00000 -0.00017 -0.00075 -0.00092 2.91550 D2 -0.25759 0.00000 -0.00010 -0.00082 -0.00092 -0.25851 D3 -1.32649 0.00000 -0.00013 -0.00077 -0.00090 -1.32739 D4 1.78267 0.00000 -0.00006 -0.00083 -0.00090 1.78178 D5 0.74887 0.00000 -0.00016 -0.00069 -0.00085 0.74802 D6 -2.42515 0.00000 -0.00009 -0.00075 -0.00085 -2.42600 D7 1.18320 0.00000 0.00013 -0.00031 -0.00019 1.18301 D8 -3.09212 0.00001 0.00016 -0.00026 -0.00010 -3.09222 D9 -0.94327 0.00000 0.00014 -0.00031 -0.00016 -0.94343 D10 -0.84737 0.00000 0.00012 -0.00037 -0.00025 -0.84762 D11 1.16050 0.00000 0.00015 -0.00031 -0.00016 1.16034 D12 -2.97383 0.00000 0.00014 -0.00037 -0.00023 -2.97406 D13 -2.93048 -0.00001 0.00012 -0.00043 -0.00031 -2.93079 D14 -0.92262 0.00000 0.00015 -0.00037 -0.00022 -0.92284 D15 1.22624 -0.00001 0.00014 -0.00043 -0.00029 1.22596 D16 0.03157 0.00000 -0.00006 0.00002 -0.00004 0.03153 D17 -3.10932 0.00000 0.00006 -0.00019 -0.00013 -3.10944 D18 3.13944 0.00000 0.00001 -0.00005 -0.00004 3.13940 D19 -0.00145 0.00000 0.00013 -0.00026 -0.00012 -0.00157 D20 -3.13838 0.00000 0.00001 -0.00006 -0.00005 -3.13843 D21 0.01832 0.00000 0.00020 0.00012 0.00032 0.01864 D22 1.01229 0.00000 0.00004 -0.00005 -0.00001 1.01227 D23 -2.11419 0.00001 0.00023 0.00013 0.00036 -2.11384 D24 -0.98754 -0.00001 0.00000 -0.00011 -0.00010 -0.98765 D25 2.16916 0.00000 0.00020 0.00007 0.00026 2.16943 D26 -0.03586 -0.00001 -0.00010 -0.00010 -0.00019 -0.03605 D27 3.12488 -0.00001 -0.00010 -0.00033 -0.00044 3.12444 D28 3.12150 0.00000 0.00011 0.00009 0.00019 3.12169 D29 -0.00094 0.00000 0.00010 -0.00015 -0.00005 -0.00100 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002017 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.541028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939735 1.749707 0.051725 2 1 0 -2.894644 0.709100 0.352098 3 1 0 -2.257306 1.870787 -0.786614 4 6 0 -4.332223 2.102567 -0.419876 5 1 0 -4.527471 3.155797 -0.530126 6 6 0 -5.270664 1.231654 -0.725745 7 1 0 -5.115043 0.172094 -0.631689 8 1 0 -6.234077 1.540745 -1.083660 9 6 0 -2.433062 2.656497 1.192967 10 1 0 -1.367429 2.483969 1.324538 11 1 0 -2.534663 3.695930 0.887986 12 6 0 -3.102044 2.479443 2.538581 13 1 0 -2.721756 3.132663 3.306012 14 6 0 -4.053841 1.624557 2.846343 15 1 0 -4.488172 0.960062 2.127803 16 1 0 -4.449488 1.571941 3.843051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.087741 1.747107 0.000000 4 C 1.511933 2.145770 2.119788 0.000000 5 H 2.199215 3.070956 2.621199 1.076834 0.000000 6 C 2.511189 2.660879 3.080994 1.316327 2.071939 7 H 2.772703 2.487244 3.328096 2.093895 3.042703 8 H 3.490767 3.728920 4.001484 2.091244 2.413980 9 C 1.543185 2.170823 2.137047 2.552433 2.757698 10 H 2.152055 2.535387 2.371674 3.460991 3.725185 11 H 2.156664 3.055800 2.492460 2.735056 2.504809 12 C 2.596789 2.820964 3.484389 3.226119 3.450545 13 H 3.542664 3.824808 4.307857 4.187713 4.239940 14 C 3.011111 2.898803 4.060363 3.312730 3.737588 15 H 2.707637 2.399050 3.781535 2.796481 3.447809 16 H 4.084741 3.917753 5.131157 4.297425 4.651812 6 7 8 9 10 6 C 0.000000 7 H 1.075049 0.000000 8 H 1.073222 1.824752 0.000000 9 C 3.709935 4.085908 4.568988 0.000000 10 H 4.583361 4.818320 5.511203 1.087498 0.000000 11 H 4.020260 4.624413 4.713584 1.088006 1.738351 12 C 4.112872 4.407566 4.879694 1.513130 2.117264 13 H 5.134767 5.477069 5.842929 2.185186 2.486211 14 C 3.794054 3.915674 4.495039 2.534853 3.204885 15 H 2.971328 2.937457 3.701198 2.824055 3.564627 16 H 4.654462 4.735592 5.240058 3.502168 4.083355 11 12 13 14 15 11 H 0.000000 12 C 2.127493 0.000000 13 H 2.489804 1.077156 0.000000 14 C 3.230116 1.315852 2.064009 0.000000 15 H 3.583060 2.097286 3.037861 1.070746 0.000000 16 H 4.112213 2.083461 2.389419 1.073653 1.821529 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 0.455885 -0.930285 -0.505153 2 1 0 0.399791 -0.435026 -1.467801 3 1 0 0.851603 -1.928105 -0.681060 4 6 0 1.412366 -0.198853 0.409229 5 1 0 1.367998 -0.486137 1.446085 6 6 0 2.286026 0.706406 0.022007 7 1 0 2.363555 1.019126 -1.003627 8 1 0 2.961199 1.172924 0.713605 9 6 0 -0.957047 -1.093870 0.093413 10 1 0 -1.511084 -1.803348 -0.516781 11 1 0 -0.871399 -1.546545 1.079063 12 6 0 -1.786856 0.166042 0.210034 13 1 0 -2.764087 0.008989 0.635027 14 6 0 -1.443118 1.380949 -0.160521 15 1 0 -0.481676 1.608942 -0.573008 16 1 0 -2.119441 2.206843 -0.045554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6993269 2.3984479 1.8685902 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 220.9194854341 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= 8.93D-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\tc1411hexadienegauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000022 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160194 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0018 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 0.000011228 0.000017245 0.000011143 2 1 -0.000003605 -0.000005492 0.000003329 3 1 0.000002032 -0.000000371 -0.000001489 4 6 -0.000013615 0.000003395 -0.000010191 5 1 -0.000004725 -0.000003175 0.000003849 6 6 0.000012281 0.000001582 0.000012017 7 1 -0.000000831 0.000000698 -0.000000373 8 1 -0.000000296 -0.000000636 -0.000005701 9 6 -0.000014276 -0.000007655 -0.000013972 10 1 0.000009861 -0.000003326 0.000004201 11 1 0.000001384 0.000002095 -0.000001367 12 6 -0.000010769 -0.000017845 0.000002363 13 1 -0.000000055 0.000003672 -0.000001691 14 6 0.000018427 0.000004109 0.000004669 15 1 -0.000005464 0.000001243 -0.000006183 16 1 -0.000001577 0.000004463 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018427 RMS 0.000007647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017899 RMS 0.000005098 Search for a local minimum. Step number 12 out of a maximum of 78 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 7 8 9 10 11 12 DE= -2.77D-08 DEPred=-2.54D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.42D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00173 0.00208 0.00492 0.01737 0.02033 Eigenvalues --- 0.02703 0.02843 0.03511 0.03958 0.04360 Eigenvalues --- 0.04946 0.05155 0.05394 0.09689 0.10024 Eigenvalues --- 0.12859 0.13505 0.14533 0.15901 0.16022 Eigenvalues --- 0.16050 0.16076 0.16292 0.20598 0.21845 Eigenvalues --- 0.22477 0.26133 0.28530 0.28856 0.35352 Eigenvalues --- 0.36687 0.37187 0.37224 0.37230 0.37232 Eigenvalues --- 0.37254 0.37263 0.37319 0.37751 0.39983 Eigenvalues --- 0.54279 0.67652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.83993378D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18042 -0.07127 -0.26214 0.09974 0.05324 Iteration 1 RMS(Cart)= 0.00039902 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04852 0.00001 0.00001 0.00001 0.00002 2.04854 R2 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R3 2.85714 0.00001 0.00002 0.00002 0.00004 2.85718 R4 2.91620 -0.00002 -0.00003 -0.00004 -0.00007 2.91613 R5 2.03492 0.00000 0.00000 0.00000 -0.00001 2.03491 R6 2.48750 -0.00001 -0.00001 0.00000 -0.00001 2.48749 R7 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R8 2.02810 0.00000 0.00000 0.00001 0.00001 2.02810 R9 2.05507 0.00001 0.00001 0.00001 0.00002 2.05510 R10 2.05603 0.00000 0.00000 0.00000 0.00001 2.05604 R11 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R12 2.03553 0.00000 -0.00001 0.00001 0.00000 2.03553 R13 2.48660 -0.00002 -0.00002 0.00001 -0.00001 2.48659 R14 2.02342 0.00001 0.00001 0.00001 0.00002 2.02343 R15 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 1.86954 0.00000 0.00003 -0.00002 0.00001 1.86955 A2 1.92706 -0.00001 -0.00007 0.00000 -0.00007 1.92699 A3 1.92356 0.00000 -0.00003 0.00001 -0.00003 1.92354 A4 1.88750 0.00000 0.00003 -0.00003 0.00001 1.88751 A5 1.87400 0.00000 0.00000 0.00001 0.00001 1.87400 A6 1.97787 0.00001 0.00004 0.00003 0.00007 1.97795 A7 2.01218 0.00001 0.00004 0.00004 0.00007 2.01226 A8 2.18300 -0.00001 -0.00005 -0.00004 -0.00009 2.18291 A9 2.08756 0.00000 0.00001 0.00001 0.00002 2.08757 A10 2.12770 0.00000 0.00000 0.00000 0.00001 2.12771 A11 2.12577 0.00000 -0.00001 0.00002 0.00001 2.12578 A12 2.02971 0.00000 0.00001 -0.00002 -0.00001 2.02970 A13 1.89439 0.00000 -0.00002 0.00001 -0.00001 1.89438 A14 1.90013 0.00000 0.00000 0.00002 0.00002 1.90016 A15 2.03057 0.00000 -0.00002 0.00001 -0.00001 2.03056 A16 1.85145 0.00000 0.00005 -0.00004 0.00000 1.85145 A17 1.88291 0.00000 -0.00001 -0.00001 -0.00002 1.88289 A18 1.89630 0.00000 0.00000 0.00002 0.00002 1.89632 A19 1.98946 -0.00001 0.00001 -0.00002 -0.00002 1.98944 A20 2.21907 0.00000 0.00000 0.00001 0.00000 2.21908 A21 2.07456 0.00000 0.00000 0.00002 0.00001 2.07457 A22 2.14081 0.00000 -0.00001 0.00000 -0.00001 2.14080 A23 2.11241 0.00000 -0.00002 0.00000 -0.00002 2.11239 A24 2.02983 0.00000 0.00003 0.00000 0.00003 2.02985 D1 2.91550 0.00000 -0.00009 -0.00054 -0.00063 2.91487 D2 -0.25851 0.00000 -0.00009 -0.00047 -0.00056 -0.25908 D3 -1.32739 0.00000 -0.00007 -0.00058 -0.00065 -1.32804 D4 1.78178 0.00000 -0.00007 -0.00051 -0.00058 1.78119 D5 0.74802 0.00000 -0.00003 -0.00057 -0.00059 0.74743 D6 -2.42600 0.00000 -0.00003 -0.00050 -0.00053 -2.42652 D7 1.18301 0.00000 -0.00003 -0.00021 -0.00024 1.18277 D8 -3.09222 0.00000 0.00002 -0.00025 -0.00023 -3.09245 D9 -0.94343 0.00000 0.00001 -0.00020 -0.00019 -0.94362 D10 -0.84762 0.00000 -0.00005 -0.00019 -0.00025 -0.84787 D11 1.16034 0.00000 0.00000 -0.00023 -0.00024 1.16010 D12 -2.97406 0.00000 -0.00001 -0.00019 -0.00020 -2.97425 D13 -2.93079 0.00000 -0.00012 -0.00019 -0.00030 -2.93109 D14 -0.92284 0.00000 -0.00007 -0.00023 -0.00029 -0.92313 D15 1.22596 0.00000 -0.00007 -0.00018 -0.00025 1.22570 D16 0.03153 0.00000 -0.00001 -0.00002 -0.00003 0.03149 D17 -3.10944 0.00000 0.00003 0.00007 0.00010 -3.10934 D18 3.13940 0.00000 -0.00001 0.00005 0.00004 3.13944 D19 -0.00157 0.00001 0.00003 0.00015 0.00018 -0.00140 D20 -3.13843 0.00000 -0.00013 0.00008 -0.00005 -3.13848 D21 0.01864 0.00000 -0.00014 0.00003 -0.00011 0.01854 D22 1.01227 0.00000 -0.00008 0.00008 -0.00001 1.01226 D23 -2.11384 0.00000 -0.00010 0.00003 -0.00006 -2.11390 D24 -0.98765 0.00000 -0.00014 0.00013 -0.00001 -0.98766 D25 2.16943 0.00000 -0.00015 0.00008 -0.00007 2.16936 D26 -0.03605 0.00000 -0.00009 0.00001 -0.00008 -0.03614 D27 3.12444 0.00000 -0.00003 0.00016 0.00013 3.12458 D28 3.12169 -0.00001 -0.00010 -0.00004 -0.00014 3.12155 D29 -0.00100 0.00000 -0.00004 0.00011 0.00008 -0.00092 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.443392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5119 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5432 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3163 -DE/DX = 0.0 ! ! R7 R(6,7) 1.075 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0732 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R10 R(9,11) 1.088 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0707 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1165 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4124 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2121 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1459 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3721 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.3239 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.2897 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.0764 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.6082 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.9082 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.7978 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.294 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.5407 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.8696 -DE/DX = 0.0 ! ! A15 A(1,9,12) 116.3432 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0802 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.883 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6497 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9875 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1435 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8633 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.6592 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.032 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3006 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.0461 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -14.8117 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -76.0539 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 102.0883 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 42.8584 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -138.9994 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 67.7815 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -177.1711 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -54.0545 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -48.565 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 66.4824 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -170.401 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -167.922 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -52.8746 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 70.2421 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.8064 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -178.158 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.8743 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.0901 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -179.8189 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 1.0683 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.9989 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -121.1139 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.588 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.2991 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.0656 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0174 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8599 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939735 1.749707 0.051725 2 1 0 -2.894644 0.709100 0.352098 3 1 0 -2.257306 1.870787 -0.786614 4 6 0 -4.332223 2.102567 -0.419876 5 1 0 -4.527471 3.155797 -0.530126 6 6 0 -5.270664 1.231654 -0.725745 7 1 0 -5.115043 0.172094 -0.631689 8 1 0 -6.234077 1.540745 -1.083660 9 6 0 -2.433062 2.656497 1.192967 10 1 0 -1.367429 2.483969 1.324538 11 1 0 -2.534663 3.695930 0.887986 12 6 0 -3.102044 2.479443 2.538581 13 1 0 -2.721756 3.132663 3.306012 14 6 0 -4.053841 1.624557 2.846343 15 1 0 -4.488172 0.960062 2.127803 16 1 0 -4.449488 1.571941 3.843051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.087741 1.747107 0.000000 4 C 1.511933 2.145770 2.119788 0.000000 5 H 2.199215 3.070956 2.621199 1.076834 0.000000 6 C 2.511189 2.660879 3.080994 1.316327 2.071939 7 H 2.772703 2.487244 3.328096 2.093895 3.042703 8 H 3.490767 3.728920 4.001484 2.091244 2.413980 9 C 1.543185 2.170823 2.137047 2.552433 2.757698 10 H 2.152055 2.535387 2.371674 3.460991 3.725185 11 H 2.156664 3.055800 2.492460 2.735056 2.504809 12 C 2.596789 2.820964 3.484389 3.226119 3.450545 13 H 3.542664 3.824808 4.307857 4.187713 4.239940 14 C 3.011111 2.898803 4.060363 3.312730 3.737588 15 H 2.707637 2.399050 3.781535 2.796481 3.447809 16 H 4.084741 3.917753 5.131157 4.297425 4.651812 6 7 8 9 10 6 C 0.000000 7 H 1.075049 0.000000 8 H 1.073222 1.824752 0.000000 9 C 3.709935 4.085908 4.568988 0.000000 10 H 4.583361 4.818320 5.511203 1.087498 0.000000 11 H 4.020260 4.624413 4.713584 1.088006 1.738351 12 C 4.112872 4.407566 4.879694 1.513130 2.117264 13 H 5.134767 5.477069 5.842929 2.185186 2.486211 14 C 3.794054 3.915674 4.495039 2.534853 3.204885 15 H 2.971328 2.937457 3.701198 2.824055 3.564627 16 H 4.654462 4.735592 5.240058 3.502168 4.083355 11 12 13 14 15 11 H 0.000000 12 C 2.127493 0.000000 13 H 2.489804 1.077156 0.000000 14 C 3.230116 1.315852 2.064009 0.000000 15 H 3.583060 2.097286 3.037861 1.070746 0.000000 16 H 4.112213 2.083461 2.389419 1.073653 1.821529 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 0.455885 -0.930285 -0.505153 2 1 0 0.399791 -0.435026 -1.467801 3 1 0 0.851603 -1.928105 -0.681060 4 6 0 1.412366 -0.198853 0.409229 5 1 0 1.367998 -0.486137 1.446085 6 6 0 2.286026 0.706406 0.022007 7 1 0 2.363555 1.019126 -1.003627 8 1 0 2.961199 1.172924 0.713605 9 6 0 -0.957047 -1.093870 0.093413 10 1 0 -1.511084 -1.803348 -0.516781 11 1 0 -0.871399 -1.546545 1.079063 12 6 0 -1.786856 0.166042 0.210034 13 1 0 -2.764087 0.008989 0.635027 14 6 0 -1.443118 1.380949 -0.160521 15 1 0 -0.481676 1.608942 -0.573008 16 1 0 -2.119441 2.206843 -0.045554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6993269 2.3984479 1.8685902 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87551 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54387 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32663 0.34770 0.35550 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42509 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59569 0.61771 0.87422 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97483 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08890 1.09455 1.11625 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23742 1.29958 1.34395 1.34917 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48266 1.57867 1.63411 1.67193 Alpha virt. eigenvalues -- 1.73037 1.77552 2.02164 2.05141 2.26913 Alpha virt. eigenvalues -- 2.57189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445808 0.390943 0.388919 0.264599 -0.040475 -0.079077 2 H 0.390943 0.491462 -0.023219 -0.049037 0.002113 0.001949 3 H 0.388919 -0.023219 0.501123 -0.050420 0.000517 -0.000591 4 C 0.264599 -0.049037 -0.050420 5.271361 0.398271 0.546574 5 H -0.040475 0.002113 0.000517 0.398271 0.456267 -0.039816 6 C -0.079077 0.001949 -0.000591 0.546574 -0.039816 5.197699 7 H -0.001588 0.002021 0.000127 -0.055821 0.002297 0.400337 8 H 0.002574 0.000043 -0.000070 -0.050908 -0.002193 0.396764 9 C 0.254156 -0.039255 -0.046788 -0.084714 -0.000976 0.001825 10 H -0.040381 -0.001613 -0.002448 0.003671 -0.000016 -0.000045 11 H -0.043154 0.003137 -0.000897 -0.002435 0.002458 0.000102 12 C -0.071118 -0.001169 0.003429 0.004360 0.000289 0.000093 13 H 0.002197 0.000004 -0.000030 -0.000058 -0.000009 0.000000 14 C -0.002012 0.001615 -0.000061 -0.003289 -0.000007 -0.001601 15 H -0.001656 0.000412 0.000124 0.001545 0.000087 0.002507 16 H -0.000002 -0.000025 0.000000 0.000031 0.000000 0.000015 7 8 9 10 11 12 1 C -0.001588 0.002574 0.254156 -0.040381 -0.043154 -0.071118 2 H 0.002021 0.000043 -0.039255 -0.001613 0.003137 -0.001169 3 H 0.000127 -0.000070 -0.046788 -0.002448 -0.000897 0.003429 4 C -0.055821 -0.050908 -0.084714 0.003671 -0.002435 0.004360 5 H 0.002297 -0.002193 -0.000976 -0.000016 0.002458 0.000289 6 C 0.400337 0.396764 0.001825 -0.000045 0.000102 0.000093 7 H 0.472056 -0.021718 0.000025 0.000000 0.000003 -0.000004 8 H -0.021718 0.465348 -0.000067 0.000000 0.000000 0.000000 9 C 0.000025 -0.000067 5.439355 0.388649 0.382863 0.263887 10 H 0.000000 0.000000 0.388649 0.507667 -0.029128 -0.050225 11 H 0.000003 0.000000 0.382863 -0.029128 0.519208 -0.049252 12 C -0.000004 0.000000 0.263887 -0.050225 -0.049252 5.253979 13 H 0.000000 0.000000 -0.042545 -0.000552 -0.000601 0.404300 14 C -0.000025 0.000009 -0.069264 0.000785 0.001096 0.547568 15 H 0.000276 0.000011 -0.003630 0.000054 0.000062 -0.048625 16 H 0.000000 0.000000 0.002569 -0.000055 -0.000053 -0.052781 13 14 15 16 1 C 0.002197 -0.002012 -0.001656 -0.000002 2 H 0.000004 0.001615 0.000412 -0.000025 3 H -0.000030 -0.000061 0.000124 0.000000 4 C -0.000058 -0.003289 0.001545 0.000031 5 H -0.000009 -0.000007 0.000087 0.000000 6 C 0.000000 -0.001601 0.002507 0.000015 7 H 0.000000 -0.000025 0.000276 0.000000 8 H 0.000000 0.000009 0.000011 0.000000 9 C -0.042545 -0.069264 -0.003630 0.002569 10 H -0.000552 0.000785 0.000054 -0.000055 11 H -0.000601 0.001096 0.000062 -0.000053 12 C 0.404300 0.547568 -0.048625 -0.052781 13 H 0.466370 -0.045006 0.002184 -0.002798 14 C -0.045006 5.207922 0.394875 0.396974 15 H 0.002184 0.394875 0.450804 -0.021079 16 H -0.002798 0.396974 -0.021079 0.469747 Mulliken charges: 1 1 C -0.469732 2 H 0.220618 3 H 0.230286 4 C -0.193730 5 H 0.221195 6 C -0.426736 7 H 0.202014 8 H 0.210205 9 C -0.446090 10 H 0.223636 11 H 0.216591 12 C -0.204731 13 H 0.216547 14 C -0.429580 15 H 0.222048 16 H 0.207459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018828 4 C 0.027465 6 C -0.014518 9 C -0.005863 12 C 0.011815 14 C -0.000072 Electronic spatial extent (au): = 702.2756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1282 Y= -0.5198 Z= 0.0289 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0996 YY= -37.8957 ZZ= -38.9861 XY= 1.4893 XZ= -0.7018 YZ= -0.9637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4391 YY= 0.7648 ZZ= -0.3256 XY= 1.4893 XZ= -0.7018 YZ= -0.9637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2968 YYY= 0.1520 ZZZ= 0.6316 XYY= -1.6947 XXY= 5.1649 XXZ= 4.5843 XZZ= 4.2983 YZZ= -1.6715 YYZ= -1.5585 XYZ= -0.5775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4518 YYYY= -260.9330 ZZZZ= -88.6587 XXXY= 16.2402 XXXZ= -5.0997 YYYX= -5.9736 YYYZ= -0.4108 ZZZX= -0.1218 ZZZY= -3.3122 XXYY= -137.9695 XXZZ= -116.5451 YYZZ= -60.3666 XXYZ= 2.5620 YYXZ= 0.1668 ZZXY= 5.1063 N-N= 2.209194854341D+02 E-N=-9.800679986592D+02 KE= 2.312718288447D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|28-Oct-20 13|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2. 939734864,1.7497065072,0.0517248219|H,-2.8946439449,0.7090997597,0.352 0978492|H,-2.2573062718,1.8707872145,-0.7866141366|C,-4.3322232942,2.1 025670025,-0.4198759767|H,-4.5274706308,3.1557974555,-0.5301262035|C,- 5.2706642599,1.2316535394,-0.7257447356|H,-5.1150433277,0.1720944015,- 0.6316889236|H,-6.2340770919,1.5407446857,-1.0836600664|C,-2.433062169 1,2.6564968072,1.1929669958|H,-1.3674287314,2.4839685865,1.3245384407| H,-2.534662533,3.6959296268,0.8879858202|C,-3.1020437053,2.4794426453, 2.5385810119|H,-2.7217561784,3.1326633967,3.3060118725|C,-4.0538414841 ,1.6245570569,2.8463430879|H,-4.4881724472,0.9600621121,2.1278027262|H ,-4.4494883265,1.5719408624,3.8430507261||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6891602|RMSD=9.487e-009|RMSF=7.647e-006|Dipole=0.178568 9,0.0961386,-0.0579528|Quadrupole=0.3441176,0.7174183,-1.061536,1.1570 507,0.1138063,0.155034|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 28 18:41:29 2013.