Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4816. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadie ne gauche 1\annygauche1st 6-31G.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19688 2.7278 -0.366 H -0.48697 3.16704 0.57105 H -0.33164 3.33785 -1.23888 C 0.29954 1.51074 -0.43857 H 0.58415 1.11034 -1.39553 C 0.49758 0.59747 0.74737 H 1.50746 0.20018 0.7423 H 0.3652 1.16205 1.66396 C -0.49758 -0.59747 0.74737 H -0.3652 -1.16205 1.66396 H -1.50746 -0.20018 0.7423 C -0.29954 -1.51074 -0.43857 H -0.58415 -1.11034 -1.39553 C 0.19688 -2.7278 -0.366 H 0.33164 -3.33785 -1.23888 H 0.48697 -3.16704 0.57105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5551 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2838 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8488 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8671 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5347 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4285 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0346 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8662 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4457 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3864 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9434 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3124 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7767 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7767 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3124 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3864 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9434 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4457 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8662 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0346 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4285 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5347 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8671 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8488 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2838 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5674 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.9932 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2393 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.8911 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -11.5345 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.4359 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.6519 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0084 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.0212 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -174.9552 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.8728 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.691 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4809 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.4367 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.8728 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.6014 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4809 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -174.9552 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0212 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4359 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 169.0084 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5345 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6519 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.8911 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.2 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.9932 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.2393 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.5674 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.196878 2.727797 -0.366001 2 1 0 -0.486969 3.167040 0.571055 3 1 0 -0.331641 3.337852 -1.238880 4 6 0 0.299541 1.510737 -0.438567 5 1 0 0.584154 1.110339 -1.395529 6 6 0 0.497580 0.597474 0.747367 7 1 0 1.507465 0.200177 0.742302 8 1 0 0.365204 1.162052 1.663960 9 6 0 -0.497580 -0.597474 0.747367 10 1 0 -0.365204 -1.162052 1.663960 11 1 0 -1.507465 -0.200177 0.742302 12 6 0 -0.299541 -1.510737 -0.438567 13 1 0 -0.584154 -1.110339 -1.395529 14 6 0 0.196878 -2.727797 -0.366001 15 1 0 0.331641 -3.337852 -1.238880 16 1 0 0.486969 -3.167040 0.571055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 H 1.073427 1.824601 0.000000 4 C 1.316409 2.093149 2.092186 0.000000 5 H 2.070292 3.040522 2.413511 1.075686 0.000000 6 C 2.502026 2.757371 3.484603 1.509870 2.205114 7 H 3.243761 3.579018 4.141545 2.138013 2.500244 8 H 2.624545 2.437338 3.694074 2.132255 3.067749 9 C 3.519579 3.768655 4.411293 2.546840 2.945976 10 H 4.390900 4.466576 5.355067 3.465012 3.927533 11 H 3.393966 3.522625 4.222001 2.754441 3.265370 12 C 4.240398 4.789161 4.914300 3.080293 2.926898 13 H 3.992643 4.708807 4.458105 2.926898 2.509254 14 C 5.469785 6.007897 6.150882 4.240398 3.992643 15 H 6.150882 6.801441 6.708574 4.914300 4.458105 16 H 6.007897 6.408520 6.801441 4.789161 4.708807 6 7 8 9 10 6 C 0.000000 7 H 1.085237 0.000000 8 H 1.084626 1.754826 0.000000 9 C 1.555070 2.157887 2.163439 0.000000 10 H 2.163439 2.492390 2.436176 1.084626 0.000000 11 H 2.157887 3.041395 2.492390 1.085237 1.754826 12 C 2.546840 2.754441 3.465012 1.509870 2.132255 13 H 2.945976 3.265370 3.927533 2.205114 3.067749 14 C 3.519579 3.393966 4.390900 2.502026 2.624545 15 H 4.411293 4.222001 5.355067 3.484603 3.694074 16 H 3.768655 3.522625 4.466576 2.757371 2.437338 11 12 13 14 15 11 H 0.000000 12 C 2.138013 0.000000 13 H 2.500244 1.075686 0.000000 14 C 3.243761 1.316409 2.070292 0.000000 15 H 4.141545 2.092186 2.413511 1.073427 0.000000 16 H 3.579018 2.093149 3.040522 1.074784 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385674 2.707562 -0.365988 2 1 0 0.195257 3.198305 0.571068 3 1 0 0.383256 3.332320 -1.238867 4 6 0 0.612896 1.412944 -0.438554 5 1 0 0.806191 0.961324 -1.395516 6 6 0 0.612896 0.478455 0.747380 7 1 0 1.515647 -0.123835 0.742315 8 1 0 0.603174 1.058263 1.663973 9 6 0 -0.612896 -0.478455 0.747380 10 1 0 -0.603174 -1.058263 1.663973 11 1 0 -1.515647 0.123835 0.742315 12 6 0 -0.612896 -1.412944 -0.438554 13 1 0 -0.806191 -0.961324 -1.395516 14 6 0 -0.385674 -2.707562 -0.365988 15 1 0 -0.383256 -3.332320 -1.238867 16 1 0 -0.195257 -3.198305 0.571068 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9409913 1.6561739 1.5525841 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4699097514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.97D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608212694 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18328 -10.18310 -10.18179 -10.18179 -10.17061 Alpha occ. eigenvalues -- -10.17061 -0.81065 -0.76940 -0.71200 -0.63179 Alpha occ. eigenvalues -- -0.56878 -0.53713 -0.47879 -0.46147 -0.44057 Alpha occ. eigenvalues -- -0.39995 -0.39831 -0.38460 -0.36199 -0.33343 Alpha occ. eigenvalues -- -0.32287 -0.26279 -0.24740 Alpha virt. eigenvalues -- 0.02394 0.02821 0.11556 0.12022 0.13805 Alpha virt. eigenvalues -- 0.14669 0.15752 0.16823 0.18154 0.19550 Alpha virt. eigenvalues -- 0.19830 0.20677 0.25149 0.28999 0.31245 Alpha virt. eigenvalues -- 0.36734 0.38520 0.48123 0.50891 0.52967 Alpha virt. eigenvalues -- 0.53607 0.56927 0.57686 0.59889 0.63549 Alpha virt. eigenvalues -- 0.64276 0.64351 0.66754 0.69961 0.70070 Alpha virt. eigenvalues -- 0.76335 0.76849 0.80668 0.85218 0.85871 Alpha virt. eigenvalues -- 0.86380 0.89380 0.91358 0.92714 0.93564 Alpha virt. eigenvalues -- 0.95226 0.96853 0.96992 0.99782 1.11179 Alpha virt. eigenvalues -- 1.13037 1.18781 1.23499 1.30124 1.36759 Alpha virt. eigenvalues -- 1.44251 1.48173 1.51397 1.57668 1.61320 Alpha virt. eigenvalues -- 1.69471 1.76537 1.81319 1.82456 1.88812 Alpha virt. eigenvalues -- 1.89472 1.94911 2.01694 2.02199 2.06164 Alpha virt. eigenvalues -- 2.10040 2.16271 2.22632 2.25120 2.25753 Alpha virt. eigenvalues -- 2.36657 2.40331 2.43061 2.46060 2.53219 Alpha virt. eigenvalues -- 2.57719 2.65209 2.78344 2.80382 2.88238 Alpha virt. eigenvalues -- 2.91380 4.11117 4.14591 4.18674 4.34467 Alpha virt. eigenvalues -- 4.43659 4.50558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993786 0.370000 0.367403 0.697567 -0.049119 -0.035987 2 H 0.370000 0.575859 -0.045787 -0.035502 0.006577 -0.013097 3 H 0.367403 -0.045787 0.570713 -0.026074 -0.008842 0.005445 4 C 0.697567 -0.035502 -0.026074 4.760888 0.369501 0.400287 5 H -0.049119 0.006577 -0.008842 0.369501 0.603798 -0.056794 6 C -0.035987 -0.013097 0.005445 0.400287 -0.056794 5.050206 7 H 0.002254 0.000169 -0.000229 -0.033143 -0.002549 0.363812 8 H -0.007458 0.007183 0.000064 -0.038850 0.005551 0.362409 9 C -0.003039 0.000189 -0.000121 -0.048929 -0.002815 0.354027 10 H 0.000026 -0.000033 0.000004 0.005122 -0.000101 -0.030900 11 H 0.002610 0.000162 -0.000080 -0.002342 0.000113 -0.042874 12 C 0.000002 0.000032 0.000005 -0.005364 0.004654 -0.048929 13 H 0.000329 0.000000 0.000002 0.004654 0.001198 -0.002815 14 C -0.000003 0.000000 0.000000 0.000002 0.000329 -0.003039 15 H 0.000000 0.000000 0.000000 0.000005 0.000002 -0.000121 16 H 0.000000 0.000000 0.000000 0.000032 0.000000 0.000189 7 8 9 10 11 12 1 C 0.002254 -0.007458 -0.003039 0.000026 0.002610 0.000002 2 H 0.000169 0.007183 0.000189 -0.000033 0.000162 0.000032 3 H -0.000229 0.000064 -0.000121 0.000004 -0.000080 0.000005 4 C -0.033143 -0.038850 -0.048929 0.005122 -0.002342 -0.005364 5 H -0.002549 0.005551 -0.002815 -0.000101 0.000113 0.004654 6 C 0.363812 0.362409 0.354027 -0.030900 -0.042874 -0.048929 7 H 0.593634 -0.034145 -0.042874 -0.002520 0.006361 -0.002342 8 H -0.034145 0.598149 -0.030900 -0.003537 -0.002520 0.005122 9 C -0.042874 -0.030900 5.050206 0.362409 0.363812 0.400287 10 H -0.002520 -0.003537 0.362409 0.598149 -0.034145 -0.038850 11 H 0.006361 -0.002520 0.363812 -0.034145 0.593634 -0.033143 12 C -0.002342 0.005122 0.400287 -0.038850 -0.033143 4.760888 13 H 0.000113 -0.000101 -0.056794 0.005551 -0.002549 0.369501 14 C 0.002610 0.000026 -0.035987 -0.007458 0.002254 0.697567 15 H -0.000080 0.000004 0.005445 0.000064 -0.000229 -0.026074 16 H 0.000162 -0.000033 -0.013097 0.007183 0.000169 -0.035502 13 14 15 16 1 C 0.000329 -0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 C 0.004654 0.000002 0.000005 0.000032 5 H 0.001198 0.000329 0.000002 0.000000 6 C -0.002815 -0.003039 -0.000121 0.000189 7 H 0.000113 0.002610 -0.000080 0.000162 8 H -0.000101 0.000026 0.000004 -0.000033 9 C -0.056794 -0.035987 0.005445 -0.013097 10 H 0.005551 -0.007458 0.000064 0.007183 11 H -0.002549 0.002254 -0.000229 0.000169 12 C 0.369501 0.697567 -0.026074 -0.035502 13 H 0.603798 -0.049119 -0.008842 0.006577 14 C -0.049119 4.993786 0.367403 0.370000 15 H -0.008842 0.367403 0.570713 -0.045787 16 H 0.006577 0.370000 -0.045787 0.575859 Mulliken charges: 1 1 C -0.338373 2 H 0.134248 3 H 0.137496 4 C -0.047854 5 H 0.128497 6 C -0.301820 7 H 0.148768 8 H 0.139037 9 C -0.301820 10 H 0.139037 11 H 0.148768 12 C -0.047854 13 H 0.128497 14 C -0.338373 15 H 0.137496 16 H 0.134248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066629 4 C 0.080643 6 C -0.014015 9 C -0.014015 12 C 0.080643 14 C -0.066629 Electronic spatial extent (au): = 813.7823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1217 Tot= 0.1217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4665 YY= -37.6960 ZZ= -35.9369 XY= -1.1739 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4333 YY= 0.3371 ZZ= 2.0962 XY= -1.1739 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5330 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6871 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1132 XYZ= -0.9605 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.1616 YYYY= -800.3461 ZZZZ= -150.3295 XXXY= -92.3802 XXXZ= 0.0000 YYYX= -89.6434 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.6021 XXZZ= -48.0364 YYZZ= -151.1318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.8329 N-N= 2.164699097514D+02 E-N=-9.751474452309D+02 KE= 2.325035718972D+02 Symmetry A KE= 1.173271604764D+02 Symmetry B KE= 1.151764114209D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004168014 0.011028994 -0.000805925 2 1 -0.002576168 0.004046313 0.008764352 3 1 -0.001433975 0.005851991 -0.008041294 4 6 0.007230338 -0.015813573 0.010822467 5 1 0.002405176 -0.003621632 -0.009420433 6 6 -0.010366706 -0.000357261 -0.009068222 7 1 0.007977497 -0.002937209 0.000717935 8 1 -0.000535379 0.004326856 0.007031120 9 6 0.010366706 0.000357261 -0.009068222 10 1 0.000535379 -0.004326856 0.007031120 11 1 -0.007977497 0.002937209 0.000717935 12 6 -0.007230338 0.015813573 0.010822467 13 1 -0.002405176 0.003621632 -0.009420433 14 6 0.004168014 -0.011028994 -0.000805925 15 1 0.001433975 -0.005851991 -0.008041294 16 1 0.002576168 -0.004046313 0.008764352 ------------------------------------------------------------------- Cartesian Forces: Max 0.015813573 RMS 0.007067011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022428719 RMS 0.005369636 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 --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27225 0.31363 0.31363 Eigenvalues --- 0.35369 0.35369 0.35441 0.35441 0.36521 Eigenvalues --- 0.36521 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62835 0.62835 RFO step: Lambda=-4.38590951D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03047180 RMS(Int)= 0.00017191 Iteration 2 RMS(Cart)= 0.00033117 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00999 0.00000 0.02695 0.02695 2.05800 R2 2.02848 0.01004 0.00000 0.02697 0.02697 2.05546 R3 2.48765 0.02243 0.00000 0.03545 0.03545 2.52310 R4 2.03275 0.01036 0.00000 0.02804 0.02804 2.06080 R5 2.85324 -0.00032 0.00000 -0.00102 -0.00102 2.85222 R6 2.05080 0.00850 0.00000 0.02372 0.02372 2.07452 R7 2.04965 0.00826 0.00000 0.02302 0.02302 2.07267 R8 2.93866 0.00100 0.00000 0.00360 0.00360 2.94226 R9 2.04965 0.00826 0.00000 0.02302 0.02302 2.07267 R10 2.05080 0.00850 0.00000 0.02372 0.02372 2.07452 R11 2.85324 -0.00032 0.00000 -0.00102 -0.00102 2.85222 R12 2.03275 0.01036 0.00000 0.02804 0.02804 2.06080 R13 2.48765 0.02243 0.00000 0.03545 0.03545 2.52310 R14 2.02848 0.01004 0.00000 0.02697 0.02697 2.05546 R15 2.03105 0.00999 0.00000 0.02695 0.02695 2.05800 A1 2.02954 -0.00010 0.00000 -0.00063 -0.00063 2.02891 A2 2.12666 -0.00028 0.00000 -0.00173 -0.00173 2.12493 A3 2.12698 0.00039 0.00000 0.00235 0.00235 2.12934 A4 2.08627 -0.00116 0.00000 -0.00580 -0.00580 2.08048 A5 2.17169 0.00154 0.00000 0.00684 0.00684 2.17853 A6 2.02519 -0.00038 0.00000 -0.00106 -0.00106 2.02412 A7 1.91753 -0.00097 0.00000 -0.00261 -0.00261 1.91491 A8 1.91019 -0.00127 0.00000 -0.00361 -0.00367 1.90652 A9 1.96151 0.00403 0.00000 0.02072 0.02068 1.98219 A10 1.88397 0.00015 0.00000 -0.00892 -0.00896 1.87501 A11 1.89041 -0.00128 0.00000 -0.00571 -0.00574 1.88467 A12 1.89851 -0.00079 0.00000 -0.00100 -0.00104 1.89747 A13 1.89851 -0.00079 0.00000 -0.00100 -0.00104 1.89747 A14 1.89041 -0.00128 0.00000 -0.00571 -0.00574 1.88467 A15 1.96151 0.00403 0.00000 0.02072 0.02068 1.98219 A16 1.88397 0.00015 0.00000 -0.00892 -0.00896 1.87501 A17 1.91019 -0.00127 0.00000 -0.00361 -0.00367 1.90652 A18 1.91753 -0.00097 0.00000 -0.00261 -0.00261 1.91491 A19 2.02519 -0.00038 0.00000 -0.00106 -0.00106 2.02412 A20 2.17169 0.00154 0.00000 0.00684 0.00684 2.17853 A21 2.08627 -0.00116 0.00000 -0.00580 -0.00580 2.08048 A22 2.12698 0.00039 0.00000 0.00235 0.00235 2.12934 A23 2.12666 -0.00028 0.00000 -0.00173 -0.00173 2.12493 A24 2.02954 -0.00010 0.00000 -0.00063 -0.00063 2.02891 D1 -3.13404 0.00006 0.00000 0.00113 0.00113 -3.13291 D2 0.01734 0.00011 0.00000 0.00370 0.00370 0.02103 D3 0.00418 0.00005 0.00000 0.00094 0.00094 0.00512 D4 -3.12763 0.00011 0.00000 0.00351 0.00350 -3.12413 D5 -2.26703 0.00065 0.00000 0.02036 0.02036 -2.24667 D6 -0.20132 -0.00051 0.00000 0.00576 0.00576 -0.19556 D7 1.91002 0.00027 0.00000 0.01565 0.01564 1.92566 D8 0.88404 0.00070 0.00000 0.02286 0.02287 0.90691 D9 2.94975 -0.00046 0.00000 0.00827 0.00827 2.95802 D10 -1.22210 0.00032 0.00000 0.01816 0.01815 -1.20395 D11 -3.05354 0.00042 0.00000 -0.00263 -0.00263 -3.05618 D12 -1.01007 -0.00054 0.00000 -0.01692 -0.01693 -1.02700 D13 1.11162 -0.00006 0.00000 -0.01083 -0.01087 1.10075 D14 1.10795 -0.00007 0.00000 -0.00872 -0.00870 1.09925 D15 -3.13176 -0.00102 0.00000 -0.02301 -0.02300 3.12843 D16 -1.01007 -0.00054 0.00000 -0.01692 -0.01693 -1.02700 D17 -0.93552 0.00089 0.00000 0.00558 0.00560 -0.92992 D18 1.10795 -0.00007 0.00000 -0.00872 -0.00870 1.09925 D19 -3.05354 0.00042 0.00000 -0.00263 -0.00263 -3.05618 D20 -1.22210 0.00032 0.00000 0.01816 0.01815 -1.20395 D21 1.91002 0.00027 0.00000 0.01565 0.01564 1.92566 D22 2.94975 -0.00046 0.00000 0.00827 0.00827 2.95802 D23 -0.20132 -0.00051 0.00000 0.00576 0.00576 -0.19556 D24 0.88404 0.00070 0.00000 0.02286 0.02287 0.90691 D25 -2.26703 0.00065 0.00000 0.02036 0.02036 -2.24667 D26 -3.12763 0.00011 0.00000 0.00351 0.00350 -3.12413 D27 0.01734 0.00011 0.00000 0.00370 0.00370 0.02103 D28 0.00418 0.00005 0.00000 0.00094 0.00094 0.00512 D29 -3.13404 0.00006 0.00000 0.00113 0.00113 -3.13291 Item Value Threshold Converged? Maximum Force 0.022429 0.000450 NO RMS Force 0.005370 0.000300 NO Maximum Displacement 0.097431 0.001800 NO RMS Displacement 0.030512 0.001200 NO Predicted change in Energy=-2.226418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194777 2.768029 -0.365298 2 1 0 -0.490121 3.212860 0.583869 3 1 0 -0.323951 3.389410 -1.248640 4 6 0 0.301463 1.530586 -0.437071 5 1 0 0.591503 1.129167 -1.408660 6 6 0 0.487539 0.606918 0.742037 7 1 0 1.513823 0.217254 0.748910 8 1 0 0.344827 1.173017 1.670560 9 6 0 -0.487539 -0.606918 0.742037 10 1 0 -0.344827 -1.173017 1.670560 11 1 0 -1.513823 -0.217254 0.748910 12 6 0 -0.301463 -1.530586 -0.437071 13 1 0 -0.591503 -1.129167 -1.408660 14 6 0 0.194777 -2.768029 -0.365298 15 1 0 0.323951 -3.389410 -1.248640 16 1 0 0.490121 -3.212860 0.583869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089046 0.000000 3 H 1.087701 1.848478 0.000000 4 C 1.335167 2.121077 2.122502 0.000000 5 H 2.095879 3.079263 2.443841 1.090526 0.000000 6 C 2.522329 2.787789 3.516187 1.509331 2.215638 7 H 3.266072 3.607865 4.174949 2.145043 2.517414 8 H 2.641960 2.457437 3.725774 2.138186 3.089396 9 C 3.564011 3.823053 4.467684 2.565491 2.967124 10 H 4.438364 4.520832 5.416447 3.488447 3.957064 11 H 3.448660 3.583418 4.291157 2.785096 3.301569 12 C 4.300537 4.855738 4.986533 3.119983 2.969118 13 H 4.053903 4.778457 4.529319 2.969118 2.549426 14 C 5.549747 6.094345 6.242069 4.300537 4.053903 15 H 6.242069 6.900056 6.809712 4.986533 4.529319 16 H 6.094345 6.500058 6.900056 4.855738 4.778457 6 7 8 9 10 6 C 0.000000 7 H 1.097791 0.000000 8 H 1.096808 1.769032 0.000000 9 C 1.556977 2.164430 2.173282 0.000000 10 H 2.173282 2.497372 2.445301 1.096808 0.000000 11 H 2.164430 3.058666 2.497372 1.097791 1.769032 12 C 2.565491 2.785096 3.488447 1.509331 2.138186 13 H 2.967124 3.301569 3.957064 2.215638 3.089396 14 C 3.564011 3.448660 4.438364 2.522329 2.641960 15 H 4.467684 4.291157 5.416447 3.516187 3.725774 16 H 3.823053 3.583418 4.520832 2.787789 2.457437 11 12 13 14 15 11 H 0.000000 12 C 2.145043 0.000000 13 H 2.517414 1.090526 0.000000 14 C 3.266072 1.335167 2.095879 0.000000 15 H 4.174949 2.122502 2.443841 1.087701 0.000000 16 H 3.607865 2.121077 3.079263 1.089046 1.848478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355706 2.751980 -0.364604 2 1 0 0.154026 3.246377 0.584562 3 1 0 0.351790 3.386634 -1.247947 4 6 0 0.597795 1.440907 -0.436377 5 1 0 0.802848 0.990115 -1.407967 6 6 0 0.597795 0.498684 0.742731 7 1 0 1.526914 -0.085984 0.749604 8 1 0 0.569690 1.081817 1.671253 9 6 0 -0.597795 -0.498684 0.742731 10 1 0 -0.569690 -1.081817 1.671253 11 1 0 -1.526914 0.085984 0.749604 12 6 0 -0.597795 -1.440907 -0.436377 13 1 0 -0.802848 -0.990115 -1.407967 14 6 0 -0.355706 -2.751980 -0.364604 15 1 0 -0.351790 -3.386634 -1.247947 16 1 0 -0.154026 -3.246377 0.584562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9854740 1.6125179 1.5132944 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4864213086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.14D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadiene gauche 1\annygauche1st 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007377 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610347763 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543483 -0.000780749 -0.000594540 2 1 0.000117912 -0.000427654 -0.000090964 3 1 0.000325025 -0.000439621 0.000261410 4 6 0.000037671 -0.000231841 0.002110311 5 1 -0.000444065 0.000471254 -0.000388184 6 6 -0.002461792 0.000380436 -0.002076473 7 1 0.000711357 0.000201627 0.000345551 8 1 -0.000060653 -0.000223763 0.000432888 9 6 0.002461792 -0.000380436 -0.002076473 10 1 0.000060653 0.000223763 0.000432888 11 1 -0.000711357 -0.000201627 0.000345551 12 6 -0.000037671 0.000231841 0.002110311 13 1 0.000444065 -0.000471254 -0.000388184 14 6 -0.000543483 0.000780749 -0.000594540 15 1 -0.000325025 0.000439621 0.000261410 16 1 -0.000117912 0.000427654 -0.000090964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461792 RMS 0.000874009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001947434 RMS 0.000595012 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-03 DEPred=-2.23D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6986D-01 Trust test= 9.59D-01 RLast= 1.23D-01 DXMaxT set to 3.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00630 0.00635 0.01696 0.01696 Eigenvalues --- 0.03194 0.03195 0.03195 0.03197 0.03976 Eigenvalues --- 0.03977 0.05357 0.05405 0.09429 0.09430 Eigenvalues --- 0.12910 0.12925 0.15906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21695 0.21997 Eigenvalues --- 0.22000 0.22005 0.27205 0.30804 0.31363 Eigenvalues --- 0.35005 0.35369 0.35441 0.35443 0.36496 Eigenvalues --- 0.36521 0.36632 0.36687 0.36800 0.37763 Eigenvalues --- 0.62835 0.66939 RFO step: Lambda=-1.43328622D-04 EMin= 2.29799825D-03 Quartic linear search produced a step of -0.01197. Iteration 1 RMS(Cart)= 0.01785624 RMS(Int)= 0.00011833 Iteration 2 RMS(Cart)= 0.00020745 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000320 ClnCor: largest displacement from symmetrization is 5.15D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 -0.00029 -0.00032 0.00024 -0.00008 2.05792 R2 2.05546 -0.00050 -0.00032 -0.00033 -0.00065 2.05480 R3 2.52310 -0.00192 -0.00042 -0.00167 -0.00210 2.52100 R4 2.06080 0.00005 -0.00034 0.00120 0.00087 2.06166 R5 2.85222 -0.00195 0.00001 -0.00617 -0.00616 2.84607 R6 2.07452 0.00060 -0.00028 0.00256 0.00227 2.07680 R7 2.07267 0.00026 -0.00028 0.00159 0.00131 2.07398 R8 2.94226 -0.00159 -0.00004 -0.00563 -0.00568 2.93658 R9 2.07267 0.00026 -0.00028 0.00159 0.00131 2.07398 R10 2.07452 0.00060 -0.00028 0.00256 0.00227 2.07680 R11 2.85222 -0.00195 0.00001 -0.00617 -0.00616 2.84607 R12 2.06080 0.00005 -0.00034 0.00120 0.00087 2.06166 R13 2.52310 -0.00192 -0.00042 -0.00167 -0.00210 2.52100 R14 2.05546 -0.00050 -0.00032 -0.00033 -0.00065 2.05480 R15 2.05800 -0.00029 -0.00032 0.00024 -0.00008 2.05792 A1 2.02891 0.00044 0.00001 0.00268 0.00268 2.03159 A2 2.12493 -0.00027 0.00002 -0.00176 -0.00174 2.12319 A3 2.12934 -0.00016 -0.00003 -0.00092 -0.00095 2.12839 A4 2.08048 -0.00074 0.00007 -0.00474 -0.00467 2.07581 A5 2.17853 0.00006 -0.00008 0.00052 0.00044 2.17896 A6 2.02412 0.00069 0.00001 0.00425 0.00426 2.02838 A7 1.91491 -0.00036 0.00003 -0.00195 -0.00192 1.91300 A8 1.90652 0.00017 0.00004 0.00275 0.00280 1.90932 A9 1.98219 0.00060 -0.00025 0.00437 0.00412 1.98632 A10 1.87501 -0.00011 0.00011 -0.00404 -0.00393 1.87108 A11 1.88467 0.00009 0.00007 0.00082 0.00089 1.88556 A12 1.89747 -0.00044 0.00001 -0.00248 -0.00247 1.89500 A13 1.89747 -0.00044 0.00001 -0.00248 -0.00247 1.89500 A14 1.88467 0.00009 0.00007 0.00082 0.00089 1.88556 A15 1.98219 0.00060 -0.00025 0.00437 0.00412 1.98632 A16 1.87501 -0.00011 0.00011 -0.00404 -0.00393 1.87108 A17 1.90652 0.00017 0.00004 0.00275 0.00280 1.90932 A18 1.91491 -0.00036 0.00003 -0.00195 -0.00192 1.91300 A19 2.02412 0.00069 0.00001 0.00425 0.00426 2.02838 A20 2.17853 0.00006 -0.00008 0.00052 0.00044 2.17896 A21 2.08048 -0.00074 0.00007 -0.00474 -0.00467 2.07581 A22 2.12934 -0.00016 -0.00003 -0.00092 -0.00095 2.12839 A23 2.12493 -0.00027 0.00002 -0.00176 -0.00174 2.12319 A24 2.02891 0.00044 0.00001 0.00268 0.00268 2.03159 D1 -3.13291 -0.00002 -0.00001 0.00016 0.00014 -3.13277 D2 0.02103 -0.00008 -0.00004 -0.00306 -0.00310 0.01794 D3 0.00512 -0.00012 -0.00001 -0.00294 -0.00296 0.00216 D4 -3.12413 -0.00018 -0.00004 -0.00616 -0.00619 -3.13032 D5 -2.24667 0.00035 -0.00024 0.02831 0.02807 -2.21860 D6 -0.19556 0.00012 -0.00007 0.02391 0.02384 -0.17171 D7 1.92566 0.00009 -0.00019 0.02569 0.02551 1.95117 D8 0.90691 0.00030 -0.00027 0.02525 0.02497 0.93188 D9 2.95802 0.00006 -0.00010 0.02085 0.02074 2.97876 D10 -1.20395 0.00003 -0.00022 0.02263 0.02241 -1.18153 D11 -3.05618 0.00004 0.00003 -0.02339 -0.02335 -3.07953 D12 -1.02700 -0.00027 0.00020 -0.02902 -0.02882 -1.05582 D13 1.10075 -0.00027 0.00013 -0.02805 -0.02791 1.07284 D14 1.09925 0.00004 0.00010 -0.02436 -0.02426 1.07499 D15 3.12843 -0.00027 0.00028 -0.03000 -0.02972 3.09870 D16 -1.02700 -0.00027 0.00020 -0.02902 -0.02882 -1.05582 D17 -0.92992 0.00034 -0.00007 -0.01873 -0.01880 -0.94872 D18 1.09925 0.00004 0.00010 -0.02436 -0.02426 1.07499 D19 -3.05618 0.00004 0.00003 -0.02339 -0.02335 -3.07953 D20 -1.20395 0.00003 -0.00022 0.02263 0.02241 -1.18153 D21 1.92566 0.00009 -0.00019 0.02569 0.02551 1.95117 D22 2.95802 0.00006 -0.00010 0.02085 0.02074 2.97876 D23 -0.19556 0.00012 -0.00007 0.02391 0.02384 -0.17171 D24 0.90691 0.00030 -0.00027 0.02525 0.02497 0.93188 D25 -2.24667 0.00035 -0.00024 0.02831 0.02807 -2.21860 D26 -3.12413 -0.00018 -0.00004 -0.00616 -0.00619 -3.13032 D27 0.02103 -0.00008 -0.00004 -0.00306 -0.00310 0.01794 D28 0.00512 -0.00012 -0.00001 -0.00294 -0.00296 0.00216 D29 -3.13291 -0.00002 -0.00001 0.00016 0.00014 -3.13277 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.050694 0.001800 NO RMS Displacement 0.017824 0.001200 NO Predicted change in Energy=-7.403830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189901 2.766000 -0.374554 2 1 0 -0.481800 3.219363 0.571589 3 1 0 -0.310612 3.381104 -1.263045 4 6 0 0.296252 1.525185 -0.435720 5 1 0 0.582578 1.117717 -1.406407 6 6 0 0.477765 0.612739 0.748659 7 1 0 1.510882 0.238639 0.771067 8 1 0 0.318001 1.180639 1.674119 9 6 0 -0.477765 -0.612739 0.748659 10 1 0 -0.318001 -1.180639 1.674119 11 1 0 -1.510882 -0.238639 0.771067 12 6 0 -0.296252 -1.525185 -0.435720 13 1 0 -0.582578 -1.117717 -1.406407 14 6 0 0.189901 -2.766000 -0.374554 15 1 0 0.310612 -3.381104 -1.263045 16 1 0 0.481800 -3.219363 0.571589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089004 0.000000 3 H 1.087355 1.849688 0.000000 4 C 1.334057 2.119027 2.120658 0.000000 5 H 2.092434 3.076083 2.437470 1.090984 0.000000 6 C 2.518713 2.783273 3.511743 1.506073 2.215919 7 H 3.254637 3.591002 4.162997 2.141696 2.525059 8 H 2.639772 2.451867 3.723458 2.137897 3.092508 9 C 3.572164 3.836193 4.475006 2.563703 2.960256 10 H 4.448531 4.538989 5.425541 3.485715 3.947547 11 H 3.476391 3.613389 4.322129 2.798776 3.311143 12 C 4.292938 4.853847 4.975575 3.107381 2.949493 13 H 4.037595 4.767902 4.509314 2.949493 2.520863 14 C 5.545022 6.096797 6.231117 4.292938 4.037595 15 H 6.231117 6.896374 6.790684 4.975575 4.509314 16 H 6.096797 6.510432 6.896374 4.853847 4.767902 6 7 8 9 10 6 C 0.000000 7 H 1.098993 0.000000 8 H 1.097502 1.768003 0.000000 9 C 1.553974 2.163346 2.169315 0.000000 10 H 2.169315 2.484888 2.445431 1.097502 0.000000 11 H 2.163346 3.059225 2.484888 1.098993 1.768003 12 C 2.563703 2.798776 3.485715 1.506073 2.137897 13 H 2.960256 3.311143 3.947547 2.215919 3.092508 14 C 3.572164 3.476391 4.448531 2.518713 2.639772 15 H 4.475006 4.322129 5.425541 3.511743 3.723458 16 H 3.836193 3.613389 4.538989 2.783273 2.451867 11 12 13 14 15 11 H 0.000000 12 C 2.141696 0.000000 13 H 2.525059 1.090984 0.000000 14 C 3.254637 1.334057 2.092434 0.000000 15 H 4.162997 2.120658 2.437470 1.087355 0.000000 16 H 3.591002 2.119027 3.076083 1.089004 1.849688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353413 2.749894 -0.373582 2 1 0 0.155577 3.251496 0.572561 3 1 0 0.355032 3.376729 -1.262073 4 6 0 0.588132 1.438073 -0.434747 5 1 0 0.789455 0.982572 -1.405435 6 6 0 0.588132 0.507749 0.749631 7 1 0 1.528406 -0.060730 0.772039 8 1 0 0.542240 1.095906 1.675092 9 6 0 -0.588132 -0.507749 0.749631 10 1 0 -0.542240 -1.095906 1.675092 11 1 0 -1.528406 0.060730 0.772039 12 6 0 -0.588132 -1.438073 -0.434747 13 1 0 -0.789455 -0.982572 -1.405435 14 6 0 -0.353413 -2.749894 -0.373582 15 1 0 -0.355032 -3.376729 -1.262073 16 1 0 -0.155577 -3.251496 0.572561 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9778611 1.6175487 1.5133924 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6638428220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadiene gauche 1\annygauche1st 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001268 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610444472 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199609 0.000222185 -0.000154614 2 1 0.000001478 -0.000183784 -0.000198354 3 1 0.000109863 -0.000196638 0.000209660 4 6 0.000081491 -0.000011097 0.000463835 5 1 -0.000261446 0.000155848 0.000124970 6 6 -0.000732288 0.000005515 -0.000525002 7 1 0.000145301 0.000157514 0.000159058 8 1 0.000039182 -0.000089488 -0.000079553 9 6 0.000732288 -0.000005515 -0.000525002 10 1 -0.000039182 0.000089488 -0.000079553 11 1 -0.000145301 -0.000157514 0.000159058 12 6 -0.000081491 0.000011097 0.000463835 13 1 0.000261446 -0.000155848 0.000124970 14 6 -0.000199609 -0.000222185 -0.000154614 15 1 -0.000109863 0.000196638 0.000209660 16 1 -0.000001478 0.000183784 -0.000198354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732288 RMS 0.000250840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625055 RMS 0.000191066 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.67D-05 DEPred=-7.40D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 6.2203D-01 3.4887D-01 Trust test= 1.31D+00 RLast= 1.16D-01 DXMaxT set to 3.70D-01 ITU= 1 1 0 Eigenvalues --- 0.00258 0.00417 0.00635 0.01678 0.01690 Eigenvalues --- 0.03138 0.03195 0.03195 0.03210 0.03945 Eigenvalues --- 0.03970 0.05073 0.05397 0.09470 0.09491 Eigenvalues --- 0.12939 0.13085 0.15469 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.20573 0.21993 Eigenvalues --- 0.22000 0.22018 0.27660 0.31363 0.31679 Eigenvalues --- 0.35163 0.35369 0.35441 0.35554 0.36521 Eigenvalues --- 0.36614 0.36632 0.36745 0.36800 0.37779 Eigenvalues --- 0.62835 0.66691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.31951094D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49498 -0.49498 Iteration 1 RMS(Cart)= 0.02104867 RMS(Int)= 0.00012230 Iteration 2 RMS(Cart)= 0.00024413 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000438 ClnCor: largest displacement from symmetrization is 7.87D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 -0.00025 -0.00004 -0.00052 -0.00056 2.05736 R2 2.05480 -0.00029 -0.00032 -0.00056 -0.00088 2.05392 R3 2.52100 -0.00027 -0.00104 0.00051 -0.00053 2.52047 R4 2.06166 -0.00024 0.00043 -0.00068 -0.00025 2.06141 R5 2.84607 -0.00037 -0.00305 -0.00032 -0.00336 2.84270 R6 2.07680 0.00009 0.00112 0.00024 0.00137 2.07816 R7 2.07398 -0.00012 0.00065 -0.00041 0.00024 2.07422 R8 2.93658 -0.00021 -0.00281 0.00031 -0.00250 2.93408 R9 2.07398 -0.00012 0.00065 -0.00041 0.00024 2.07422 R10 2.07680 0.00009 0.00112 0.00024 0.00137 2.07816 R11 2.84607 -0.00037 -0.00305 -0.00032 -0.00336 2.84270 R12 2.06166 -0.00024 0.00043 -0.00068 -0.00025 2.06141 R13 2.52100 -0.00027 -0.00104 0.00051 -0.00053 2.52047 R14 2.05480 -0.00029 -0.00032 -0.00056 -0.00088 2.05392 R15 2.05792 -0.00025 -0.00004 -0.00052 -0.00056 2.05736 A1 2.03159 0.00009 0.00133 0.00015 0.00148 2.03307 A2 2.12319 -0.00003 -0.00086 0.00008 -0.00079 2.12240 A3 2.12839 -0.00005 -0.00047 -0.00022 -0.00069 2.12769 A4 2.07581 -0.00024 -0.00231 -0.00101 -0.00332 2.07248 A5 2.17896 0.00018 0.00022 0.00126 0.00147 2.18044 A6 2.02838 0.00006 0.00211 -0.00023 0.00187 2.03026 A7 1.91300 -0.00019 -0.00095 -0.00014 -0.00110 1.91190 A8 1.90932 -0.00021 0.00139 -0.00229 -0.00091 1.90841 A9 1.98632 0.00063 0.00204 0.00444 0.00647 1.99279 A10 1.87108 -0.00001 -0.00194 -0.00210 -0.00405 1.86703 A11 1.88556 -0.00010 0.00044 0.00004 0.00048 1.88604 A12 1.89500 -0.00015 -0.00122 -0.00029 -0.00152 1.89348 A13 1.89500 -0.00015 -0.00122 -0.00029 -0.00152 1.89348 A14 1.88556 -0.00010 0.00044 0.00004 0.00048 1.88604 A15 1.98632 0.00063 0.00204 0.00444 0.00647 1.99279 A16 1.87108 -0.00001 -0.00194 -0.00210 -0.00405 1.86703 A17 1.90932 -0.00021 0.00139 -0.00229 -0.00091 1.90841 A18 1.91300 -0.00019 -0.00095 -0.00014 -0.00110 1.91190 A19 2.02838 0.00006 0.00211 -0.00023 0.00187 2.03026 A20 2.17896 0.00018 0.00022 0.00126 0.00147 2.18044 A21 2.07581 -0.00024 -0.00231 -0.00101 -0.00332 2.07248 A22 2.12839 -0.00005 -0.00047 -0.00022 -0.00069 2.12769 A23 2.12319 -0.00003 -0.00086 0.00008 -0.00079 2.12240 A24 2.03159 0.00009 0.00133 0.00015 0.00148 2.03307 D1 -3.13277 -0.00005 0.00007 -0.00156 -0.00149 -3.13426 D2 0.01794 -0.00010 -0.00153 -0.00469 -0.00621 0.01172 D3 0.00216 -0.00003 -0.00146 0.00032 -0.00115 0.00102 D4 -3.13032 -0.00007 -0.00307 -0.00280 -0.00586 -3.13618 D5 -2.21860 0.00025 0.01390 0.02127 0.03517 -2.18342 D6 -0.17171 0.00001 0.01180 0.01732 0.02912 -0.14259 D7 1.95117 0.00010 0.01263 0.01830 0.03093 1.98210 D8 0.93188 0.00021 0.01236 0.01822 0.03058 0.96246 D9 2.97876 -0.00003 0.01027 0.01427 0.02453 3.00329 D10 -1.18153 0.00005 0.01109 0.01525 0.02634 -1.15519 D11 -3.07953 0.00009 -0.01156 0.01788 0.00632 -3.07321 D12 -1.05582 -0.00005 -0.01426 0.01527 0.00101 -1.05481 D13 1.07284 0.00005 -0.01382 0.01805 0.00424 1.07708 D14 1.07499 0.00000 -0.01201 0.01510 0.00309 1.07808 D15 3.09870 -0.00014 -0.01471 0.01249 -0.00222 3.09648 D16 -1.05582 -0.00005 -0.01426 0.01527 0.00101 -1.05481 D17 -0.94872 0.00014 -0.00930 0.01771 0.00840 -0.94032 D18 1.07499 0.00000 -0.01201 0.01510 0.00309 1.07808 D19 -3.07953 0.00009 -0.01156 0.01788 0.00632 -3.07321 D20 -1.18153 0.00005 0.01109 0.01525 0.02634 -1.15519 D21 1.95117 0.00010 0.01263 0.01830 0.03093 1.98210 D22 2.97876 -0.00003 0.01027 0.01427 0.02453 3.00329 D23 -0.17171 0.00001 0.01180 0.01732 0.02912 -0.14259 D24 0.93188 0.00021 0.01236 0.01822 0.03058 0.96246 D25 -2.21860 0.00025 0.01390 0.02127 0.03517 -2.18342 D26 -3.13032 -0.00007 -0.00307 -0.00280 -0.00586 -3.13618 D27 0.01794 -0.00010 -0.00153 -0.00469 -0.00621 0.01172 D28 0.00216 -0.00003 -0.00146 0.00032 -0.00115 0.00102 D29 -3.13277 -0.00005 0.00007 -0.00156 -0.00149 -3.13426 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.063708 0.001800 NO RMS Displacement 0.020954 0.001200 NO Predicted change in Energy=-3.012384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184703 2.782275 -0.367531 2 1 0 -0.459138 3.236524 0.583065 3 1 0 -0.305507 3.400731 -1.253107 4 6 0 0.281591 1.534607 -0.437236 5 1 0 0.548865 1.128243 -1.413652 6 6 0 0.469506 0.618259 0.740852 7 1 0 1.508148 0.257645 0.764433 8 1 0 0.304440 1.180670 1.668882 9 6 0 -0.469506 -0.618259 0.740852 10 1 0 -0.304440 -1.180670 1.668882 11 1 0 -1.508148 -0.257645 0.764433 12 6 0 -0.281591 -1.534607 -0.437236 13 1 0 -0.548865 -1.128243 -1.413652 14 6 0 0.184703 -2.782275 -0.367531 15 1 0 0.305507 -3.400731 -1.253107 16 1 0 0.459138 -3.236524 0.583065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088710 0.000000 3 H 1.086889 1.849891 0.000000 4 C 1.333778 2.118069 2.119611 0.000000 5 H 2.090050 3.073727 2.433090 1.090851 0.000000 6 C 2.517830 2.782551 3.509796 1.504293 2.215461 7 H 3.243585 3.574469 4.151964 2.139879 2.534210 8 H 2.636546 2.447159 3.720044 2.135772 3.092653 9 C 3.587931 3.858025 4.489437 2.566489 2.954528 10 H 4.457156 4.551322 5.433899 3.485956 3.944771 11 H 3.503422 3.652744 4.347474 2.803452 3.300916 12 C 4.318531 4.882236 5.002377 3.120456 2.955303 13 H 4.064373 4.800638 4.538348 2.955303 2.509331 14 C 5.576797 6.127324 6.265310 4.318531 4.064373 15 H 6.265310 6.928879 6.828852 5.002377 4.538348 16 H 6.127324 6.537858 6.928879 4.882236 4.800638 6 7 8 9 10 6 C 0.000000 7 H 1.099717 0.000000 8 H 1.097630 1.766045 0.000000 9 C 1.552649 2.163072 2.167112 0.000000 10 H 2.167112 2.484402 2.438577 1.097630 0.000000 11 H 2.163072 3.059995 2.484402 1.099717 1.766045 12 C 2.566489 2.803452 3.485956 1.504293 2.135772 13 H 2.954528 3.300916 3.944771 2.215461 3.092653 14 C 3.587931 3.503422 4.457156 2.517830 2.636546 15 H 4.489437 4.347474 5.433899 3.509796 3.720044 16 H 3.858025 3.652744 4.551322 2.782551 2.447159 11 12 13 14 15 11 H 0.000000 12 C 2.139879 0.000000 13 H 2.534210 1.090851 0.000000 14 C 3.243585 1.333778 2.090050 0.000000 15 H 4.151964 2.119611 2.433090 1.086889 0.000000 16 H 3.574469 2.118069 3.073727 1.088710 1.849891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377991 2.762660 -0.366058 2 1 0 0.200404 3.262780 0.584537 3 1 0 0.383890 3.392777 -1.251635 4 6 0 0.584136 1.446754 -0.435763 5 1 0 0.764327 0.994982 -1.412179 6 6 0 0.584136 0.511336 0.742324 7 1 0 1.529161 -0.050577 0.765906 8 1 0 0.535417 1.095442 1.670354 9 6 0 -0.584136 -0.511336 0.742324 10 1 0 -0.535417 -1.095442 1.670354 11 1 0 -1.529161 0.050577 0.765906 12 6 0 -0.584136 -1.446754 -0.435763 13 1 0 -0.764327 -0.994982 -1.412179 14 6 0 -0.377991 -2.762660 -0.366058 15 1 0 -0.383890 -3.392777 -1.251635 16 1 0 -0.200404 -3.262780 0.584537 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1801045 1.6022521 1.4991809 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5075651032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadiene gauche 1\annygauche1st 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002533 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610477663 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039327 0.000131652 0.000165878 2 1 -0.000038167 0.000044122 -0.000078121 3 1 -0.000008989 0.000019459 0.000024534 4 6 -0.000059698 0.000113678 -0.000497177 5 1 -0.000051971 -0.000100662 0.000090688 6 6 0.000289253 -0.000182785 0.000484362 7 1 -0.000145394 0.000072087 -0.000046707 8 1 -0.000029798 -0.000042051 -0.000143457 9 6 -0.000289253 0.000182785 0.000484362 10 1 0.000029798 0.000042051 -0.000143457 11 1 0.000145394 -0.000072087 -0.000046707 12 6 0.000059698 -0.000113678 -0.000497177 13 1 0.000051971 0.000100662 0.000090688 14 6 -0.000039327 -0.000131652 0.000165878 15 1 0.000008989 -0.000019459 0.000024534 16 1 0.000038167 -0.000044122 -0.000078121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497177 RMS 0.000176202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371251 RMS 0.000094608 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-05 DEPred=-3.01D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 6.2203D-01 3.1598D-01 Trust test= 1.10D+00 RLast= 1.05D-01 DXMaxT set to 3.70D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00257 0.00303 0.00635 0.01677 0.01686 Eigenvalues --- 0.03138 0.03195 0.03195 0.03210 0.03900 Eigenvalues --- 0.03934 0.05353 0.05385 0.09535 0.09551 Eigenvalues --- 0.12982 0.13157 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16532 0.21701 0.21992 Eigenvalues --- 0.22000 0.22017 0.27650 0.31363 0.33469 Eigenvalues --- 0.35343 0.35369 0.35441 0.35884 0.36521 Eigenvalues --- 0.36631 0.36632 0.36800 0.36808 0.37412 Eigenvalues --- 0.62835 0.68075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.31228223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15684 -0.18630 0.02946 Iteration 1 RMS(Cart)= 0.00689791 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 1.93D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 -0.00004 -0.00008 -0.00006 -0.00014 2.05722 R2 2.05392 -0.00001 -0.00012 0.00001 -0.00011 2.05382 R3 2.52047 0.00019 -0.00002 0.00020 0.00018 2.52066 R4 2.06141 -0.00006 -0.00007 -0.00003 -0.00010 2.06131 R5 2.84270 0.00037 -0.00035 0.00098 0.00063 2.84333 R6 2.07816 -0.00016 0.00015 -0.00037 -0.00022 2.07794 R7 2.07422 -0.00014 0.00000 -0.00030 -0.00030 2.07392 R8 2.93408 0.00005 -0.00023 -0.00019 -0.00042 2.93367 R9 2.07422 -0.00014 0.00000 -0.00030 -0.00030 2.07392 R10 2.07816 -0.00016 0.00015 -0.00037 -0.00022 2.07794 R11 2.84270 0.00037 -0.00035 0.00098 0.00063 2.84333 R12 2.06141 -0.00006 -0.00007 -0.00003 -0.00010 2.06131 R13 2.52047 0.00019 -0.00002 0.00020 0.00018 2.52066 R14 2.05392 -0.00001 -0.00012 0.00001 -0.00011 2.05382 R15 2.05736 -0.00004 -0.00008 -0.00006 -0.00014 2.05722 A1 2.03307 -0.00008 0.00015 -0.00040 -0.00025 2.03282 A2 2.12240 0.00009 -0.00007 0.00055 0.00047 2.12288 A3 2.12769 -0.00001 -0.00008 -0.00014 -0.00022 2.12747 A4 2.07248 0.00012 -0.00038 0.00063 0.00025 2.07273 A5 2.18044 -0.00001 0.00022 -0.00012 0.00010 2.18054 A6 2.03026 -0.00011 0.00017 -0.00052 -0.00035 2.02991 A7 1.91190 0.00002 -0.00012 -0.00043 -0.00055 1.91135 A8 1.90841 0.00001 -0.00022 0.00031 0.00009 1.90849 A9 1.99279 -0.00011 0.00089 -0.00086 0.00003 1.99282 A10 1.86703 0.00001 -0.00052 0.00058 0.00006 1.86709 A11 1.88604 0.00002 0.00005 -0.00002 0.00003 1.88607 A12 1.89348 0.00007 -0.00017 0.00052 0.00035 1.89383 A13 1.89348 0.00007 -0.00017 0.00052 0.00035 1.89383 A14 1.88604 0.00002 0.00005 -0.00002 0.00003 1.88607 A15 1.99279 -0.00011 0.00089 -0.00086 0.00003 1.99282 A16 1.86703 0.00001 -0.00052 0.00058 0.00006 1.86709 A17 1.90841 0.00001 -0.00022 0.00031 0.00009 1.90849 A18 1.91190 0.00002 -0.00012 -0.00043 -0.00055 1.91135 A19 2.03026 -0.00011 0.00017 -0.00052 -0.00035 2.02991 A20 2.18044 -0.00001 0.00022 -0.00012 0.00010 2.18054 A21 2.07248 0.00012 -0.00038 0.00063 0.00025 2.07273 A22 2.12769 -0.00001 -0.00008 -0.00014 -0.00022 2.12747 A23 2.12240 0.00009 -0.00007 0.00055 0.00047 2.12288 A24 2.03307 -0.00008 0.00015 -0.00040 -0.00025 2.03282 D1 -3.13426 -0.00002 -0.00024 -0.00049 -0.00072 -3.13498 D2 0.01172 -0.00003 -0.00088 -0.00082 -0.00170 0.01002 D3 0.00102 0.00000 -0.00009 -0.00010 -0.00019 0.00083 D4 -3.13618 -0.00001 -0.00074 -0.00043 -0.00117 -3.13735 D5 -2.18342 0.00002 0.00469 0.00689 0.01158 -2.17185 D6 -0.14259 0.00005 0.00386 0.00752 0.01138 -0.13121 D7 1.98210 0.00006 0.00410 0.00782 0.01192 1.99403 D8 0.96246 0.00002 0.00406 0.00656 0.01062 0.97308 D9 3.00329 0.00004 0.00324 0.00719 0.01042 3.01372 D10 -1.15519 0.00005 0.00347 0.00749 0.01096 -1.14423 D11 -3.07321 -0.00003 0.00168 -0.00191 -0.00023 -3.07344 D12 -1.05481 0.00003 0.00101 -0.00097 0.00004 -1.05478 D13 1.07708 -0.00001 0.00149 -0.00211 -0.00062 1.07646 D14 1.07808 0.00001 0.00120 -0.00077 0.00043 1.07851 D15 3.09648 0.00007 0.00053 0.00017 0.00070 3.09718 D16 -1.05481 0.00003 0.00101 -0.00097 0.00004 -1.05478 D17 -0.94032 -0.00005 0.00187 -0.00171 0.00016 -0.94015 D18 1.07808 0.00001 0.00120 -0.00077 0.00043 1.07851 D19 -3.07321 -0.00003 0.00168 -0.00191 -0.00023 -3.07344 D20 -1.15519 0.00005 0.00347 0.00749 0.01096 -1.14423 D21 1.98210 0.00006 0.00410 0.00782 0.01192 1.99403 D22 3.00329 0.00004 0.00324 0.00719 0.01042 3.01372 D23 -0.14259 0.00005 0.00386 0.00752 0.01138 -0.13121 D24 0.96246 0.00002 0.00406 0.00656 0.01062 0.97308 D25 -2.18342 0.00002 0.00469 0.00689 0.01158 -2.17185 D26 -3.13618 -0.00001 -0.00074 -0.00043 -0.00117 -3.13735 D27 0.01172 -0.00003 -0.00088 -0.00082 -0.00170 0.01002 D28 0.00102 0.00000 -0.00009 -0.00010 -0.00019 0.00083 D29 -3.13426 -0.00002 -0.00024 -0.00049 -0.00072 -3.13498 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.026032 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-3.238200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182970 2.786040 -0.366938 2 1 0 -0.449847 3.243334 0.584265 3 1 0 -0.305416 3.403761 -1.252733 4 6 0 0.275943 1.535594 -0.437664 5 1 0 0.535089 1.126151 -1.414928 6 6 0 0.467074 0.619960 0.740888 7 1 0 1.506993 0.263382 0.764104 8 1 0 0.300209 1.181868 1.668713 9 6 0 -0.467074 -0.619960 0.740888 10 1 0 -0.300209 -1.181868 1.668713 11 1 0 -1.506993 -0.263382 0.764104 12 6 0 -0.275943 -1.535594 -0.437664 13 1 0 -0.535089 -1.126151 -1.414928 14 6 0 0.182970 -2.786040 -0.366938 15 1 0 0.305416 -3.403761 -1.252733 16 1 0 0.449847 -3.243334 0.584265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088635 0.000000 3 H 1.086832 1.849637 0.000000 4 C 1.333874 2.118368 2.119519 0.000000 5 H 2.090246 3.073977 2.433160 1.090800 0.000000 6 C 2.518281 2.783409 3.510102 1.504627 2.215491 7 H 3.240222 3.569549 4.149029 2.139686 2.537153 8 H 2.636419 2.447090 3.720005 2.136009 3.093075 9 C 3.592887 3.866506 4.493439 2.566608 2.949708 10 H 4.461156 4.558600 5.437174 3.486170 3.941258 11 H 3.511590 3.667009 4.354234 2.803466 3.293794 12 C 4.323213 4.890065 5.006240 3.120381 2.949187 13 H 4.065404 4.805875 4.538629 2.949187 2.493621 14 C 5.584084 6.136660 6.271905 4.323213 4.065404 15 H 6.271905 6.937496 6.834872 5.006240 4.538629 16 H 6.136660 6.548763 6.937496 4.890065 4.805875 6 7 8 9 10 6 C 0.000000 7 H 1.099599 0.000000 8 H 1.097471 1.765860 0.000000 9 C 1.552429 2.162816 2.167064 0.000000 10 H 2.167064 2.484561 2.438801 1.097471 0.000000 11 H 2.162816 3.059671 2.484561 1.099599 1.765860 12 C 2.566608 2.803466 3.486170 1.504627 2.136009 13 H 2.949708 3.293794 3.941258 2.215491 3.093075 14 C 3.592887 3.511590 4.461156 2.518281 2.636419 15 H 4.493439 4.354234 5.437174 3.510102 3.720005 16 H 3.866506 3.667009 4.558600 2.783409 2.447090 11 12 13 14 15 11 H 0.000000 12 C 2.139686 0.000000 13 H 2.537153 1.090800 0.000000 14 C 3.240222 1.333874 2.090246 0.000000 15 H 4.149029 2.119519 2.433160 1.086832 0.000000 16 H 3.569549 2.118368 3.073977 1.088635 1.849637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390182 2.764644 -0.365509 2 1 0 0.222379 3.266822 0.585693 3 1 0 0.396543 3.394351 -1.251304 4 6 0 0.583900 1.446809 -0.436235 5 1 0 0.753914 0.993051 -1.413499 6 6 0 0.583900 0.511439 0.742317 7 1 0 1.529015 -0.050111 0.765532 8 1 0 0.535374 1.095587 1.670142 9 6 0 -0.583900 -0.511439 0.742317 10 1 0 -0.535374 -1.095587 1.670142 11 1 0 -1.529015 0.050111 0.765532 12 6 0 -0.583900 -1.446809 -0.436235 13 1 0 -0.753914 -0.993051 -1.413499 14 6 0 -0.390182 -2.764644 -0.365509 15 1 0 -0.396543 -3.394351 -1.251304 16 1 0 -0.222379 -3.266822 0.585693 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2206984 1.5994409 1.4957930 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4642992076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadiene gauche 1\annygauche1st 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001606 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610481452 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036905 -0.000032671 0.000089387 2 1 -0.000019216 0.000030437 -0.000017950 3 1 -0.000015328 0.000041394 -0.000017313 4 6 -0.000083650 0.000145414 -0.000244516 5 1 0.000001384 -0.000039520 0.000062734 6 6 0.000223181 -0.000113574 0.000232783 7 1 -0.000043729 0.000032146 -0.000029226 8 1 -0.000015184 0.000017656 -0.000075898 9 6 -0.000223181 0.000113574 0.000232783 10 1 0.000015184 -0.000017656 -0.000075898 11 1 0.000043729 -0.000032146 -0.000029226 12 6 0.000083650 -0.000145414 -0.000244516 13 1 -0.000001384 0.000039520 0.000062734 14 6 -0.000036905 0.000032671 0.000089387 15 1 0.000015328 -0.000041394 -0.000017313 16 1 0.000019216 -0.000030437 -0.000017950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244516 RMS 0.000098893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197320 RMS 0.000047736 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.79D-06 DEPred=-3.24D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 6.2203D-01 1.1653D-01 Trust test= 1.17D+00 RLast= 3.88D-02 DXMaxT set to 3.70D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00304 0.00635 0.01679 0.01687 Eigenvalues --- 0.03140 0.03195 0.03195 0.03207 0.03900 Eigenvalues --- 0.04051 0.05224 0.05384 0.09536 0.09554 Eigenvalues --- 0.12982 0.13157 0.15724 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21450 0.21992 Eigenvalues --- 0.22000 0.22076 0.27968 0.31055 0.31363 Eigenvalues --- 0.35134 0.35369 0.35433 0.35441 0.36521 Eigenvalues --- 0.36629 0.36632 0.36725 0.36800 0.37844 Eigenvalues --- 0.62835 0.67877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.54243157D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34730 -0.28950 -0.16260 0.10480 Iteration 1 RMS(Cart)= 0.00427621 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00000 -0.00007 0.00006 -0.00001 2.05721 R2 2.05382 0.00004 -0.00002 0.00013 0.00011 2.05393 R3 2.52066 0.00004 0.00025 -0.00025 0.00001 2.52066 R4 2.06131 -0.00004 -0.00014 0.00001 -0.00013 2.06119 R5 2.84333 0.00020 0.00067 0.00008 0.00075 2.84408 R6 2.07794 -0.00005 -0.00024 0.00006 -0.00017 2.07777 R7 2.07392 -0.00005 -0.00023 0.00003 -0.00020 2.07372 R8 2.93367 0.00012 0.00031 0.00005 0.00035 2.93402 R9 2.07392 -0.00005 -0.00023 0.00003 -0.00020 2.07372 R10 2.07794 -0.00005 -0.00024 0.00006 -0.00017 2.07777 R11 2.84333 0.00020 0.00067 0.00008 0.00075 2.84408 R12 2.06131 -0.00004 -0.00014 0.00001 -0.00013 2.06119 R13 2.52066 0.00004 0.00025 -0.00025 0.00001 2.52066 R14 2.05382 0.00004 -0.00002 0.00013 0.00011 2.05393 R15 2.05722 0.00000 -0.00007 0.00006 -0.00001 2.05721 A1 2.03282 -0.00004 -0.00028 -0.00004 -0.00032 2.03250 A2 2.12288 0.00004 0.00030 0.00000 0.00030 2.12318 A3 2.12747 0.00001 -0.00002 0.00004 0.00002 2.12749 A4 2.07273 0.00008 0.00038 0.00015 0.00053 2.07326 A5 2.18054 -0.00002 0.00007 -0.00023 -0.00015 2.18038 A6 2.02991 -0.00005 -0.00046 0.00008 -0.00037 2.02954 A7 1.91135 0.00000 -0.00005 -0.00002 -0.00007 1.91128 A8 1.90849 -0.00004 -0.00032 -0.00032 -0.00064 1.90786 A9 1.99282 -0.00002 -0.00005 -0.00022 -0.00026 1.99256 A10 1.86709 0.00001 0.00020 0.00019 0.00038 1.86747 A11 1.88607 0.00002 -0.00006 0.00044 0.00039 1.88646 A12 1.89383 0.00004 0.00029 -0.00004 0.00025 1.89408 A13 1.89383 0.00004 0.00029 -0.00004 0.00025 1.89408 A14 1.88607 0.00002 -0.00006 0.00044 0.00039 1.88646 A15 1.99282 -0.00002 -0.00005 -0.00022 -0.00026 1.99256 A16 1.86709 0.00001 0.00020 0.00019 0.00038 1.86747 A17 1.90849 -0.00004 -0.00032 -0.00032 -0.00064 1.90786 A18 1.91135 0.00000 -0.00005 -0.00002 -0.00007 1.91128 A19 2.02991 -0.00005 -0.00046 0.00008 -0.00037 2.02954 A20 2.18054 -0.00002 0.00007 -0.00023 -0.00015 2.18038 A21 2.07273 0.00008 0.00038 0.00015 0.00053 2.07326 A22 2.12747 0.00001 -0.00002 0.00004 0.00002 2.12749 A23 2.12288 0.00004 0.00030 0.00000 0.00030 2.12318 A24 2.03282 -0.00004 -0.00028 -0.00004 -0.00032 2.03250 D1 -3.13498 0.00000 -0.00035 0.00044 0.00008 -3.13490 D2 0.01002 -0.00001 -0.00063 -0.00019 -0.00082 0.00920 D3 0.00083 0.00000 0.00018 0.00008 0.00026 0.00108 D4 -3.13735 0.00000 -0.00010 -0.00055 -0.00065 -3.13800 D5 -2.17185 0.00002 0.00311 0.00095 0.00406 -2.16779 D6 -0.13121 0.00001 0.00314 0.00098 0.00412 -0.12710 D7 1.99403 0.00001 0.00325 0.00054 0.00379 1.99781 D8 0.97308 0.00001 0.00284 0.00034 0.00318 0.97626 D9 3.01372 0.00000 0.00286 0.00037 0.00323 3.01695 D10 -1.14423 0.00000 0.00298 -0.00008 0.00290 -1.14133 D11 -3.07344 0.00000 0.00273 0.00079 0.00352 -3.06992 D12 -1.05478 0.00004 0.00309 0.00122 0.00431 -1.05047 D13 1.07646 0.00004 0.00295 0.00138 0.00433 1.08079 D14 1.07851 -0.00001 0.00287 0.00062 0.00349 1.08200 D15 3.09718 0.00003 0.00323 0.00105 0.00428 3.10146 D16 -1.05478 0.00004 0.00309 0.00122 0.00431 -1.05047 D17 -0.94015 -0.00005 0.00251 0.00019 0.00271 -0.93745 D18 1.07851 -0.00001 0.00287 0.00062 0.00349 1.08200 D19 -3.07344 0.00000 0.00273 0.00079 0.00352 -3.06992 D20 -1.14423 0.00000 0.00298 -0.00008 0.00290 -1.14133 D21 1.99403 0.00001 0.00325 0.00054 0.00379 1.99781 D22 3.01372 0.00000 0.00286 0.00037 0.00323 3.01695 D23 -0.13121 0.00001 0.00314 0.00098 0.00412 -0.12710 D24 0.97308 0.00001 0.00284 0.00034 0.00318 0.97626 D25 -2.17185 0.00002 0.00311 0.00095 0.00406 -2.16779 D26 -3.13735 0.00000 -0.00010 -0.00055 -0.00065 -3.13800 D27 0.01002 -0.00001 -0.00063 -0.00019 -0.00082 0.00920 D28 0.00083 0.00000 0.00018 0.00008 0.00026 0.00108 D29 -3.13498 0.00000 -0.00035 0.00044 0.00008 -3.13490 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013435 0.001800 NO RMS Displacement 0.004273 0.001200 NO Predicted change in Energy=-7.149841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182593 2.788813 -0.364651 2 1 0 -0.445143 3.246020 0.587790 3 1 0 -0.306744 3.407774 -1.249416 4 6 0 0.273004 1.537319 -0.438287 5 1 0 0.527980 1.127838 -1.416557 6 6 0 0.466878 0.620225 0.739187 7 1 0 1.507031 0.264476 0.760160 8 1 0 0.300993 1.181442 1.667482 9 6 0 -0.466878 -0.620225 0.739187 10 1 0 -0.300993 -1.181442 1.667482 11 1 0 -1.507031 -0.264476 0.760160 12 6 0 -0.273004 -1.537319 -0.438287 13 1 0 -0.527980 -1.127838 -1.416557 14 6 0 0.182593 -2.788813 -0.364651 15 1 0 0.306744 -3.407774 -1.249416 16 1 0 0.445143 -3.246020 0.587790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.086893 1.849498 0.000000 4 C 1.333877 2.118544 2.119585 0.000000 5 H 2.090517 3.074259 2.433683 1.090734 0.000000 6 C 2.518540 2.783793 3.510479 1.505023 2.215545 7 H 3.239183 3.567954 4.148313 2.139913 2.538116 8 H 2.635727 2.446413 3.719434 2.135813 3.092846 9 C 3.594553 3.869269 4.494993 2.566879 2.948338 10 H 4.461671 4.559488 5.437760 3.486459 3.940973 11 H 3.513105 3.671634 4.354826 2.802011 3.289058 12 C 4.327703 4.895181 5.011289 3.122743 2.949856 13 H 4.070129 4.811954 4.544079 2.949856 2.490607 14 C 5.589567 6.141693 6.278531 4.327703 4.070129 15 H 6.278531 6.943604 6.843104 5.011289 4.544079 16 H 6.141693 6.552800 6.943604 4.895181 4.811954 6 7 8 9 10 6 C 0.000000 7 H 1.099507 0.000000 8 H 1.097367 1.765953 0.000000 9 C 1.552616 2.163204 2.167340 0.000000 10 H 2.167340 2.486536 2.438362 1.097367 0.000000 11 H 2.163204 3.060124 2.486536 1.099507 1.765953 12 C 2.566879 2.802011 3.486459 1.505023 2.135813 13 H 2.948338 3.289058 3.940973 2.215545 3.092846 14 C 3.594553 3.513105 4.461671 2.518540 2.635727 15 H 4.494993 4.354826 5.437760 3.510479 3.719434 16 H 3.869269 3.671634 4.559488 2.783793 2.446413 11 12 13 14 15 11 H 0.000000 12 C 2.139913 0.000000 13 H 2.538116 1.090734 0.000000 14 C 3.239183 1.333877 2.090517 0.000000 15 H 4.148313 2.119585 2.433683 1.086893 0.000000 16 H 3.567954 2.118544 3.074259 1.088629 1.849498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398163 2.766276 -0.363214 2 1 0 0.235855 3.267900 0.589227 3 1 0 0.404717 3.397532 -1.247979 4 6 0 0.585064 1.447612 -0.436850 5 1 0 0.749833 0.994249 -1.415121 6 6 0 0.585064 0.510250 0.740624 7 1 0 1.529146 -0.052941 0.761597 8 1 0 0.538841 1.093642 1.668919 9 6 0 -0.585064 -0.510250 0.740624 10 1 0 -0.538841 -1.093642 1.668919 11 1 0 -1.529146 0.052941 0.761597 12 6 0 -0.585064 -1.447612 -0.436850 13 1 0 -0.749833 -0.994249 -1.415121 14 6 0 -0.398163 -2.766276 -0.363214 15 1 0 -0.404717 -3.397532 -1.247979 16 1 0 -0.235855 -3.267900 0.589227 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2565691 1.5967338 1.4936064 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4228246374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.14D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadiene gauche 1\annygauche1st 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001174 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610481958 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012252 -0.000019747 -0.000000293 2 1 -0.000006033 0.000002543 0.000000840 3 1 -0.000011635 0.000006866 -0.000000402 4 6 0.000003091 0.000022630 -0.000016987 5 1 -0.000004559 -0.000001689 -0.000002271 6 6 -0.000013894 -0.000022595 0.000018749 7 1 -0.000009351 -0.000003166 -0.000001524 8 1 0.000000583 0.000009301 0.000001888 9 6 0.000013894 0.000022595 0.000018749 10 1 -0.000000583 -0.000009301 0.000001888 11 1 0.000009351 0.000003166 -0.000001524 12 6 -0.000003091 -0.000022630 -0.000016987 13 1 0.000004559 0.000001689 -0.000002271 14 6 -0.000012252 0.000019747 -0.000000293 15 1 0.000011635 -0.000006866 -0.000000402 16 1 0.000006033 -0.000002543 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022630 RMS 0.000010899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021192 RMS 0.000006546 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 1 2 3 4 5 6 DE= -5.06D-07 DEPred=-7.15D-07 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.71D-02 DXMaxT set to 3.70D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00238 0.00286 0.00635 0.01687 0.01710 Eigenvalues --- 0.03143 0.03195 0.03195 0.03200 0.03902 Eigenvalues --- 0.04088 0.05020 0.05383 0.09535 0.09545 Eigenvalues --- 0.12939 0.12980 0.15058 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.21173 0.21993 Eigenvalues --- 0.22000 0.22099 0.28066 0.29436 0.31363 Eigenvalues --- 0.35223 0.35369 0.35441 0.35520 0.36521 Eigenvalues --- 0.36629 0.36632 0.36731 0.36800 0.38007 Eigenvalues --- 0.62835 0.67536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.41779235D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93661 0.11027 -0.05274 -0.00288 0.00874 Iteration 1 RMS(Cart)= 0.00014412 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 9.47D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R2 2.05393 0.00001 0.00000 0.00002 0.00002 2.05395 R3 2.52066 -0.00001 0.00003 -0.00005 -0.00002 2.52064 R4 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R5 2.84408 0.00002 0.00006 0.00003 0.00008 2.84417 R6 2.07777 -0.00001 -0.00003 0.00000 -0.00003 2.07774 R7 2.07372 0.00001 -0.00001 0.00002 0.00001 2.07373 R8 2.93402 -0.00002 0.00002 -0.00006 -0.00004 2.93398 R9 2.07372 0.00001 -0.00001 0.00002 0.00001 2.07373 R10 2.07777 -0.00001 -0.00003 0.00000 -0.00003 2.07774 R11 2.84408 0.00002 0.00006 0.00003 0.00008 2.84417 R12 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R13 2.52066 -0.00001 0.00003 -0.00005 -0.00002 2.52064 R14 2.05393 0.00001 0.00000 0.00002 0.00002 2.05395 R15 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 A1 2.03250 -0.00001 -0.00002 -0.00003 -0.00005 2.03245 A2 2.12318 0.00000 0.00002 -0.00003 0.00000 2.12318 A3 2.12749 0.00001 0.00000 0.00006 0.00006 2.12755 A4 2.07326 0.00000 0.00004 0.00000 0.00004 2.07330 A5 2.18038 -0.00001 0.00000 -0.00005 -0.00004 2.18034 A6 2.02954 0.00000 -0.00004 0.00005 0.00001 2.02954 A7 1.91128 0.00001 0.00000 0.00001 0.00001 1.91130 A8 1.90786 0.00000 0.00003 -0.00006 -0.00003 1.90782 A9 1.99256 0.00000 -0.00006 0.00001 -0.00005 1.99251 A10 1.86747 0.00000 0.00004 0.00001 0.00004 1.86751 A11 1.88646 -0.00001 -0.00003 -0.00003 -0.00006 1.88640 A12 1.89408 0.00001 0.00003 0.00006 0.00009 1.89417 A13 1.89408 0.00001 0.00003 0.00006 0.00009 1.89417 A14 1.88646 -0.00001 -0.00003 -0.00003 -0.00006 1.88640 A15 1.99256 0.00000 -0.00006 0.00001 -0.00005 1.99251 A16 1.86747 0.00000 0.00004 0.00001 0.00004 1.86751 A17 1.90786 0.00000 0.00003 -0.00006 -0.00003 1.90782 A18 1.91128 0.00001 0.00000 0.00001 0.00001 1.91130 A19 2.02954 0.00000 -0.00004 0.00005 0.00001 2.02954 A20 2.18038 -0.00001 0.00000 -0.00005 -0.00004 2.18034 A21 2.07326 0.00000 0.00004 0.00000 0.00004 2.07330 A22 2.12749 0.00001 0.00000 0.00006 0.00006 2.12755 A23 2.12318 0.00000 0.00002 -0.00003 0.00000 2.12318 A24 2.03250 -0.00001 -0.00002 -0.00003 -0.00005 2.03245 D1 -3.13490 0.00000 -0.00003 -0.00014 -0.00017 -3.13507 D2 0.00920 0.00000 0.00004 0.00003 0.00007 0.00927 D3 0.00108 0.00000 0.00001 0.00004 0.00005 0.00113 D4 -3.13800 0.00001 0.00007 0.00021 0.00029 -3.13771 D5 -2.16779 -0.00001 -0.00017 -0.00003 -0.00020 -2.16799 D6 -0.12710 0.00000 -0.00011 -0.00005 -0.00016 -0.12726 D7 1.99781 0.00000 -0.00009 -0.00001 -0.00010 1.99771 D8 0.97626 0.00000 -0.00010 0.00014 0.00003 0.97629 D9 3.01695 0.00000 -0.00004 0.00012 0.00008 3.01703 D10 -1.14133 0.00001 -0.00002 0.00016 0.00014 -1.14119 D11 -3.06992 0.00000 -0.00007 0.00010 0.00003 -3.06990 D12 -1.05047 0.00000 -0.00003 0.00012 0.00009 -1.05038 D13 1.08079 0.00000 -0.00008 0.00012 0.00004 1.08082 D14 1.08200 0.00000 -0.00001 0.00010 0.00009 1.08209 D15 3.10146 0.00000 0.00003 0.00012 0.00015 3.10161 D16 -1.05047 0.00000 -0.00003 0.00012 0.00009 -1.05038 D17 -0.93745 0.00000 -0.00005 0.00007 0.00002 -0.93743 D18 1.08200 0.00000 -0.00001 0.00010 0.00009 1.08209 D19 -3.06992 0.00000 -0.00007 0.00010 0.00003 -3.06990 D20 -1.14133 0.00001 -0.00002 0.00016 0.00014 -1.14119 D21 1.99781 0.00000 -0.00009 -0.00001 -0.00010 1.99771 D22 3.01695 0.00000 -0.00004 0.00012 0.00008 3.01703 D23 -0.12710 0.00000 -0.00011 -0.00005 -0.00016 -0.12726 D24 0.97626 0.00000 -0.00010 0.00014 0.00003 0.97629 D25 -2.16779 -0.00001 -0.00017 -0.00003 -0.00020 -2.16799 D26 -3.13800 0.00001 0.00007 0.00021 0.00029 -3.13771 D27 0.00920 0.00000 0.00004 0.00003 0.00007 0.00927 D28 0.00108 0.00000 0.00001 0.00004 0.00005 0.00113 D29 -3.13490 0.00000 -0.00003 -0.00014 -0.00017 -3.13507 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.213327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3339 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0907 -DE/DX = 0.0 ! ! R5 R(4,6) 1.505 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0995 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0974 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5526 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0995 -DE/DX = 0.0 ! ! R11 R(9,12) 1.505 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3339 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6493 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8962 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7892 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9268 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2838 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.5085 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.3121 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.1651 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.9983 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.0859 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5229 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5229 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0859 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.1651 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9983 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3121 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5085 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.2838 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9268 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7892 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8962 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6493 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4537 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.6166 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.5272 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.062 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7942 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.205 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -7.282 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.4663 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.9355 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 172.8585 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -65.3931 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -175.8937 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -60.1875 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 61.9245 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 61.9943 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.7004 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -60.1875 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.7119 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 61.9943 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.8937 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -65.3931 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4663 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 172.8585 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -7.282 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.9355 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -124.205 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.7942 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.5272 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.062 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.6166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182593 2.788813 -0.364651 2 1 0 -0.445143 3.246020 0.587790 3 1 0 -0.306744 3.407774 -1.249416 4 6 0 0.273004 1.537319 -0.438287 5 1 0 0.527980 1.127838 -1.416557 6 6 0 0.466878 0.620225 0.739187 7 1 0 1.507031 0.264476 0.760160 8 1 0 0.300993 1.181442 1.667482 9 6 0 -0.466878 -0.620225 0.739187 10 1 0 -0.300993 -1.181442 1.667482 11 1 0 -1.507031 -0.264476 0.760160 12 6 0 -0.273004 -1.537319 -0.438287 13 1 0 -0.527980 -1.127838 -1.416557 14 6 0 0.182593 -2.788813 -0.364651 15 1 0 0.306744 -3.407774 -1.249416 16 1 0 0.445143 -3.246020 0.587790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.086893 1.849498 0.000000 4 C 1.333877 2.118544 2.119585 0.000000 5 H 2.090517 3.074259 2.433683 1.090734 0.000000 6 C 2.518540 2.783793 3.510479 1.505023 2.215545 7 H 3.239183 3.567954 4.148313 2.139913 2.538116 8 H 2.635727 2.446413 3.719434 2.135813 3.092846 9 C 3.594553 3.869269 4.494993 2.566879 2.948338 10 H 4.461671 4.559488 5.437760 3.486459 3.940973 11 H 3.513105 3.671634 4.354826 2.802011 3.289058 12 C 4.327703 4.895181 5.011289 3.122743 2.949856 13 H 4.070129 4.811954 4.544079 2.949856 2.490607 14 C 5.589567 6.141693 6.278531 4.327703 4.070129 15 H 6.278531 6.943604 6.843104 5.011289 4.544079 16 H 6.141693 6.552800 6.943604 4.895181 4.811954 6 7 8 9 10 6 C 0.000000 7 H 1.099507 0.000000 8 H 1.097367 1.765953 0.000000 9 C 1.552616 2.163204 2.167340 0.000000 10 H 2.167340 2.486536 2.438362 1.097367 0.000000 11 H 2.163204 3.060124 2.486536 1.099507 1.765953 12 C 2.566879 2.802011 3.486459 1.505023 2.135813 13 H 2.948338 3.289058 3.940973 2.215545 3.092846 14 C 3.594553 3.513105 4.461671 2.518540 2.635727 15 H 4.494993 4.354826 5.437760 3.510479 3.719434 16 H 3.869269 3.671634 4.559488 2.783793 2.446413 11 12 13 14 15 11 H 0.000000 12 C 2.139913 0.000000 13 H 2.538116 1.090734 0.000000 14 C 3.239183 1.333877 2.090517 0.000000 15 H 4.148313 2.119585 2.433683 1.086893 0.000000 16 H 3.567954 2.118544 3.074259 1.088629 1.849498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398163 2.766276 -0.363214 2 1 0 0.235855 3.267900 0.589227 3 1 0 0.404717 3.397532 -1.247979 4 6 0 0.585064 1.447612 -0.436850 5 1 0 0.749833 0.994249 -1.415121 6 6 0 0.585064 0.510250 0.740624 7 1 0 1.529146 -0.052941 0.761597 8 1 0 0.538841 1.093642 1.668919 9 6 0 -0.585064 -0.510250 0.740624 10 1 0 -0.538841 -1.093642 1.668919 11 1 0 -1.529146 0.052941 0.761597 12 6 0 -0.585064 -1.447612 -0.436850 13 1 0 -0.749833 -0.994249 -1.415121 14 6 0 -0.398163 -2.766276 -0.363214 15 1 0 -0.404717 -3.397532 -1.247979 16 1 0 -0.235855 -3.267900 0.589227 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2565691 1.5967338 1.4936064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18744 -10.18726 -10.18651 -10.18650 -10.17640 Alpha occ. eigenvalues -- -10.17640 -0.80857 -0.76618 -0.70950 -0.63069 Alpha occ. eigenvalues -- -0.56683 -0.53423 -0.47433 -0.45991 -0.43865 Alpha occ. eigenvalues -- -0.39838 -0.39747 -0.38280 -0.36083 -0.33409 Alpha occ. eigenvalues -- -0.32355 -0.26026 -0.24584 Alpha virt. eigenvalues -- 0.01863 0.02482 0.11126 0.11709 0.13409 Alpha virt. eigenvalues -- 0.14361 0.15251 0.16375 0.17402 0.19213 Alpha virt. eigenvalues -- 0.19485 0.20636 0.24945 0.28730 0.31698 Alpha virt. eigenvalues -- 0.36276 0.38317 0.47998 0.51560 0.52765 Alpha virt. eigenvalues -- 0.54108 0.56520 0.57679 0.60101 0.62502 Alpha virt. eigenvalues -- 0.64591 0.64777 0.66563 0.69309 0.69333 Alpha virt. eigenvalues -- 0.76275 0.76423 0.79309 0.84259 0.84923 Alpha virt. eigenvalues -- 0.85622 0.88027 0.90179 0.92107 0.92516 Alpha virt. eigenvalues -- 0.93951 0.95598 0.96144 0.98620 1.10413 Alpha virt. eigenvalues -- 1.12437 1.18825 1.23925 1.29492 1.35697 Alpha virt. eigenvalues -- 1.43641 1.46400 1.51498 1.56688 1.62283 Alpha virt. eigenvalues -- 1.69372 1.74724 1.81450 1.81523 1.88484 Alpha virt. eigenvalues -- 1.88987 1.93399 1.99532 1.99909 2.06102 Alpha virt. eigenvalues -- 2.08738 2.14725 2.20526 2.24025 2.24246 Alpha virt. eigenvalues -- 2.34416 2.37909 2.42528 2.44366 2.52539 Alpha virt. eigenvalues -- 2.55414 2.64115 2.76451 2.79754 2.86115 Alpha virt. eigenvalues -- 2.89792 4.09629 4.12993 4.18188 4.33194 Alpha virt. eigenvalues -- 4.42802 4.50001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006702 0.368324 0.365921 0.686555 -0.047451 -0.035377 2 H 0.368324 0.574935 -0.043826 -0.035353 0.006062 -0.012045 3 H 0.365921 -0.043826 0.568784 -0.025725 -0.008075 0.005008 4 C 0.686555 -0.035353 -0.025725 4.771497 0.367331 0.399849 5 H -0.047451 0.006062 -0.008075 0.367331 0.604012 -0.056043 6 C -0.035377 -0.012045 0.005008 0.399849 -0.056043 5.051972 7 H 0.001417 0.000154 -0.000214 -0.034364 -0.002014 0.361994 8 H -0.007012 0.007160 0.000071 -0.039688 0.005388 0.361653 9 C -0.001622 0.000143 -0.000114 -0.047006 -0.003105 0.350560 10 H -0.000017 -0.000023 0.000003 0.004830 -0.000079 -0.030622 11 H 0.002004 0.000089 -0.000052 -0.001988 0.000080 -0.043494 12 C 0.000036 0.000022 0.000004 -0.004701 0.004264 -0.047006 13 H 0.000222 0.000000 0.000002 0.004264 0.001550 -0.003105 14 C -0.000004 0.000000 0.000000 0.000036 0.000222 -0.001622 15 H 0.000000 0.000000 0.000000 0.000004 0.000002 -0.000114 16 H 0.000000 0.000000 0.000000 0.000022 0.000000 0.000143 7 8 9 10 11 12 1 C 0.001417 -0.007012 -0.001622 -0.000017 0.002004 0.000036 2 H 0.000154 0.007160 0.000143 -0.000023 0.000089 0.000022 3 H -0.000214 0.000071 -0.000114 0.000003 -0.000052 0.000004 4 C -0.034364 -0.039688 -0.047006 0.004830 -0.001988 -0.004701 5 H -0.002014 0.005388 -0.003105 -0.000079 0.000080 0.004264 6 C 0.361994 0.361653 0.350560 -0.030622 -0.043494 -0.047006 7 H 0.598553 -0.033782 -0.043494 -0.002879 0.006276 -0.001988 8 H -0.033782 0.599952 -0.030622 -0.003326 -0.002879 0.004830 9 C -0.043494 -0.030622 5.051972 0.361653 0.361994 0.399849 10 H -0.002879 -0.003326 0.361653 0.599952 -0.033782 -0.039688 11 H 0.006276 -0.002879 0.361994 -0.033782 0.598553 -0.034364 12 C -0.001988 0.004830 0.399849 -0.039688 -0.034364 4.771497 13 H 0.000080 -0.000079 -0.056043 0.005388 -0.002014 0.367331 14 C 0.002004 -0.000017 -0.035377 -0.007012 0.001417 0.686555 15 H -0.000052 0.000003 0.005008 0.000071 -0.000214 -0.025725 16 H 0.000089 -0.000023 -0.012045 0.007160 0.000154 -0.035353 13 14 15 16 1 C 0.000222 -0.000004 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 C 0.004264 0.000036 0.000004 0.000022 5 H 0.001550 0.000222 0.000002 0.000000 6 C -0.003105 -0.001622 -0.000114 0.000143 7 H 0.000080 0.002004 -0.000052 0.000089 8 H -0.000079 -0.000017 0.000003 -0.000023 9 C -0.056043 -0.035377 0.005008 -0.012045 10 H 0.005388 -0.007012 0.000071 0.007160 11 H -0.002014 0.001417 -0.000214 0.000154 12 C 0.367331 0.686555 -0.025725 -0.035353 13 H 0.604012 -0.047451 -0.008075 0.006062 14 C -0.047451 5.006702 0.365921 0.368324 15 H -0.008075 0.365921 0.568784 -0.043826 16 H 0.006062 0.368324 -0.043826 0.574935 Mulliken charges: 1 1 C -0.339700 2 H 0.134358 3 H 0.138211 4 C -0.045563 5 H 0.127856 6 C -0.301751 7 H 0.148219 8 H 0.138370 9 C -0.301751 10 H 0.138370 11 H 0.148219 12 C -0.045563 13 H 0.127856 14 C -0.339700 15 H 0.138211 16 H 0.134358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067131 4 C 0.082293 6 C -0.015162 9 C -0.015162 12 C 0.082293 14 C -0.067131 Electronic spatial extent (au): = 838.0595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1383 Tot= 0.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7305 YY= -37.7211 ZZ= -35.9785 XY= -1.0029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5871 YY= 0.4222 ZZ= 2.1649 XY= -1.0029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5824 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1811 XYZ= -0.9563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.5985 YYYY= -835.4039 ZZZZ= -151.3593 XXXY= -95.6730 XXXZ= 0.0000 YYYX= -90.5305 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.9444 XXZZ= -47.8842 YYZZ= -156.7366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.7432 N-N= 2.144228246374D+02 E-N=-9.708155478437D+02 KE= 2.322208124348D+02 Symmetry A KE= 1.171944902498D+02 Symmetry B KE= 1.150263221850D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H10|DD611|02-Dec -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-0.1825933611,2.7888125635,-0.3646509087|H,-0.4451427252,3.24601 99204,0.5877896561|H,-0.3067438332,3.4077742813,-1.249415906|C,0.27300 40437,1.5373190441,-0.4382870723|H,0.52797997,1.1278377033,-1.41655743 37|C,0.4668781984,0.6202248744,0.7391869437|H,1.5070311706,0.264475914 1,0.7601598387|H,0.3009928039,1.1814421658,1.6674820122|C,-0.466878198 4,-0.6202248744,0.7391869437|H,-0.3009928039,-1.1814421658,1.667482012 2|H,-1.5070311706,-0.2644759141,0.7601598387|C,-0.2730040437,-1.537319 0441,-0.4382870723|H,-0.52797997,-1.1278377033,-1.4165574337|C,0.18259 33611,-2.7888125635,-0.3646509087|H,0.3067438332,-3.4077742813,-1.2494 15906|H,0.4451427252,-3.2460199204,0.5877896561||Version=EM64W-G09RevD .01|State=1-A|HF=-234.610482|RMSD=2.389e-009|RMSF=1.090e-005|Dipole=0. ,0.,0.054423|Quadrupole=-1.5259856,-0.0835619,1.6095475,-1.1346142,0., 0.|PG=C02 [X(C6H10)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:32:11 2013.