Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5780. 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 11-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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 -1.41262 -0.00006 -0.27756 H -1.80456 -0.00031 -1.27949 C -0.97705 1.20614 0.25659 H -0.8231 1.27847 1.3173 H -1.30068 2.12559 -0.19909 C -0.97704 -1.2061 0.25692 H -1.3007 -2.12568 -0.19844 H -0.82267 -1.27798 1.31757 C 1.41262 -0.00006 0.27756 H 1.80456 -0.00031 1.27949 C 0.97704 -1.2061 -0.25692 H 0.82267 -1.27798 -1.31757 H 1.3007 -2.12568 0.19844 C 0.97705 1.20614 -0.25659 H 1.30067 2.12559 0.19909 H 0.8231 1.27847 -1.3173 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.076 estimate D2E/DX2 ! ! R6 R(3,14) 2.0204 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0205 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3892 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.076 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1966 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1846 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.4997 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8837 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.9992 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8638 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8111 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.4417 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.5642 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.0006 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8823 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8525 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8216 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5617 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4374 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1845 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1967 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4997 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8524 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.4373 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.5616 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.8823 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.0008 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8216 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8638 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5641 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4417 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.9992 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8838 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8111 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 164.4705 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 18.0671 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2402 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -35.8502 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 177.7465 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.4392 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.0694 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.4955 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.228 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7512 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8227 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.4538 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9524 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.8472 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.4089 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 66.4088 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.4861 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -172.2299 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -177.8473 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 59.2579 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.486 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9888 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -66.3666 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 177.8803 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.8802 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.5248 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -59.2283 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.3666 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 172.278 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.5249 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.228 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -164.4956 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -18.0693 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.4539 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 35.8225 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -177.7512 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.2402 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 18.067 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 164.4705 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4393 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 177.7465 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -35.8501 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412617 -0.000057 -0.277561 2 1 0 -1.804561 -0.000310 -1.279493 3 6 0 -0.977049 1.206139 0.256590 4 1 0 -0.823099 1.278465 1.317299 5 1 0 -1.300678 2.125590 -0.199087 6 6 0 -0.977038 -1.206100 0.256916 7 1 0 -1.300699 -2.125677 -0.198438 8 1 0 -0.822670 -1.277979 1.317570 9 6 0 1.412616 -0.000055 0.277561 10 1 0 1.804560 -0.000308 1.279494 11 6 0 0.977041 -1.206098 -0.256916 12 1 0 0.822672 -1.277977 -1.317570 13 1 0 1.300702 -2.125676 0.198438 14 6 0 0.977047 1.206140 -0.256591 15 1 0 1.300674 2.125592 0.199087 16 1 0 0.823097 1.278467 -1.317299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389225 2.121284 0.000000 4 H 2.127376 3.056446 1.074260 0.000000 5 H 2.130038 2.437340 1.075996 1.801424 0.000000 6 C 1.389221 2.121150 2.412239 2.705767 3.378289 7 H 2.130034 2.437159 3.378283 3.756826 4.251267 8 H 2.127338 3.056351 2.705615 2.556444 3.756730 9 C 2.879254 3.574164 2.676909 2.777425 3.479587 10 H 3.574164 4.424270 3.199874 2.922547 4.043284 11 C 2.676831 3.199515 3.146592 3.448436 4.036272 12 H 2.776907 2.921684 3.447870 4.023244 4.164599 13 H 3.479502 4.042786 4.036400 4.165400 4.999847 14 C 2.676910 3.199874 2.020358 2.392255 2.456975 15 H 3.479587 4.043284 2.456974 2.545277 2.631649 16 H 2.777426 2.922548 2.392255 3.106617 2.545277 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074236 1.801495 0.000000 9 C 2.676830 3.479500 2.776907 0.000000 10 H 3.199514 4.042785 2.921683 1.075867 0.000000 11 C 2.020507 2.457060 2.392307 1.389220 2.121149 12 H 2.392306 2.545537 3.106624 2.127337 3.056351 13 H 2.457059 2.631501 2.545536 2.130035 2.437159 14 C 3.146592 4.036399 3.447871 1.389225 2.121285 15 H 4.036272 4.999846 4.164600 2.130039 2.437341 16 H 3.448436 4.165400 4.023245 2.127376 3.056447 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075977 1.801496 0.000000 14 C 2.412238 2.705614 3.378284 0.000000 15 H 3.378289 3.756729 4.251268 1.075997 0.000000 16 H 2.705767 2.556444 3.756828 1.074259 1.801424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412617 -0.000062 -0.277561 2 1 0 -1.804561 -0.000316 -1.279493 3 6 0 -0.977053 1.206136 0.256590 4 1 0 -0.823103 1.278462 1.317299 5 1 0 -1.300685 2.125586 -0.199087 6 6 0 -0.977034 -1.206103 0.256916 7 1 0 -1.300692 -2.125681 -0.198438 8 1 0 -0.822666 -1.277982 1.317570 9 6 0 1.412616 -0.000050 0.277561 10 1 0 1.804560 -0.000302 1.279494 11 6 0 0.977045 -1.206095 -0.256916 12 1 0 0.822676 -1.277974 -1.317570 13 1 0 1.300709 -2.125672 0.198438 14 6 0 0.977043 1.206143 -0.256591 15 1 0 1.300667 2.125596 0.199087 16 1 0 0.823093 1.278470 -1.317299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910528 4.0334798 2.4716187 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7609673436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.554418274 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18063 -10.18063 -10.18062 -10.18061 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75414 -0.69867 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54558 -0.47459 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40538 -0.37426 -0.36277 -0.35924 -0.35144 Alpha occ. eigenvalues -- -0.33793 -0.25144 -0.19864 Alpha virt. eigenvalues -- 0.00315 0.05041 0.11104 0.11486 0.13349 Alpha virt. eigenvalues -- 0.14416 0.15289 0.15851 0.19329 0.19532 Alpha virt. eigenvalues -- 0.20367 0.20554 0.22951 0.31506 0.32012 Alpha virt. eigenvalues -- 0.36213 0.36528 0.50416 0.50722 0.51344 Alpha virt. eigenvalues -- 0.52548 0.57456 0.57525 0.60770 0.63214 Alpha virt. eigenvalues -- 0.63415 0.65709 0.67291 0.73334 0.75335 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82567 0.85336 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88489 0.91301 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96021 0.97171 0.99106 1.07665 1.17191 Alpha virt. eigenvalues -- 1.18946 1.22728 1.23590 1.38017 1.39792 Alpha virt. eigenvalues -- 1.41895 1.54298 1.56248 1.56316 1.73339 Alpha virt. eigenvalues -- 1.74433 1.74781 1.79717 1.81785 1.90164 Alpha virt. eigenvalues -- 1.99373 2.02600 2.04827 2.07421 2.08771 Alpha virt. eigenvalues -- 2.10256 2.24494 2.27061 2.27312 2.27766 Alpha virt. eigenvalues -- 2.30198 2.30999 2.33064 2.50902 2.54260 Alpha virt. eigenvalues -- 2.60303 2.60528 2.77897 2.81351 2.86807 Alpha virt. eigenvalues -- 2.89756 4.17402 4.27041 4.28243 4.41848 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786161 0.379944 0.566640 -0.033444 -0.028277 0.566695 2 H 0.379944 0.617842 -0.054904 0.005996 -0.007560 -0.054910 3 C 0.566640 -0.054904 5.088330 0.377047 0.362197 -0.046259 4 H -0.033444 0.005996 0.377047 0.571780 -0.042443 -0.009269 5 H -0.028277 -0.007560 0.362197 -0.042443 0.574661 0.005827 6 C 0.566695 -0.054910 -0.046259 -0.009269 0.005827 5.088348 7 H -0.028275 -0.007560 0.005828 -0.000096 -0.000231 0.362196 8 H -0.033455 0.005998 -0.009268 0.005317 -0.000096 0.377049 9 C -0.052396 -0.000374 -0.038329 -0.006979 0.001939 -0.038323 10 H -0.000374 0.000027 -0.001119 0.001548 -0.000045 -0.001125 11 C -0.038323 -0.001125 -0.023407 -0.000204 0.000595 0.137346 12 H -0.006981 0.001552 -0.000204 0.000080 -0.000044 -0.020626 13 H 0.001938 -0.000045 0.000595 -0.000044 -0.000002 -0.008710 14 C -0.038329 -0.001119 0.137441 -0.020628 -0.008716 -0.023407 15 H 0.001939 -0.000045 -0.008717 -0.002030 -0.000770 0.000595 16 H -0.006979 0.001548 -0.020628 0.002258 -0.002030 -0.000204 7 8 9 10 11 12 1 C -0.028275 -0.033455 -0.052396 -0.000374 -0.038323 -0.006981 2 H -0.007560 0.005998 -0.000374 0.000027 -0.001125 0.001552 3 C 0.005828 -0.009268 -0.038329 -0.001119 -0.023407 -0.000204 4 H -0.000096 0.005317 -0.006979 0.001548 -0.000204 0.000080 5 H -0.000231 -0.000096 0.001939 -0.000045 0.000595 -0.000044 6 C 0.362196 0.377049 -0.038323 -0.001125 0.137346 -0.020626 7 H 0.574638 -0.042436 0.001938 -0.000045 -0.008710 -0.002027 8 H -0.042436 0.571777 -0.006981 0.001552 -0.020626 0.002259 9 C 0.001938 -0.006981 4.786160 0.379944 0.566695 -0.033455 10 H -0.000045 0.001552 0.379944 0.617842 -0.054910 0.005998 11 C -0.008710 -0.020626 0.566695 -0.054910 5.088348 0.377049 12 H -0.002027 0.002259 -0.033455 0.005998 0.377049 0.571777 13 H -0.000771 -0.002027 -0.028275 -0.007560 0.362196 -0.042436 14 C 0.000595 -0.000204 0.566640 -0.054904 -0.046259 -0.009268 15 H -0.000002 -0.000044 -0.028276 -0.007560 0.005827 -0.000096 16 H -0.000044 0.000080 -0.033444 0.005996 -0.009269 0.005317 13 14 15 16 1 C 0.001938 -0.038329 0.001939 -0.006979 2 H -0.000045 -0.001119 -0.000045 0.001548 3 C 0.000595 0.137441 -0.008717 -0.020628 4 H -0.000044 -0.020628 -0.002030 0.002258 5 H -0.000002 -0.008716 -0.000770 -0.002030 6 C -0.008710 -0.023407 0.000595 -0.000204 7 H -0.000771 0.000595 -0.000002 -0.000044 8 H -0.002027 -0.000204 -0.000044 0.000080 9 C -0.028275 0.566640 -0.028276 -0.033444 10 H -0.007560 -0.054904 -0.007560 0.005996 11 C 0.362196 -0.046259 0.005827 -0.009269 12 H -0.042436 -0.009268 -0.000096 0.005317 13 H 0.574638 0.005828 -0.000231 -0.000096 14 C 0.005828 5.088330 0.362197 0.377047 15 H -0.000231 0.362197 0.574661 -0.042444 16 H -0.000096 0.377047 -0.042444 0.571779 Mulliken charges: 1 1 C -0.036484 2 H 0.114735 3 C -0.335243 4 H 0.151111 5 H 0.144995 6 C -0.335223 7 H 0.145003 8 H 0.151107 9 C -0.036483 10 H 0.114735 11 C -0.335223 12 H 0.151107 13 H 0.145003 14 C -0.335243 15 H 0.144995 16 H 0.151111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078251 3 C -0.039137 6 C -0.039114 9 C 0.078251 11 C -0.039113 14 C -0.039137 Electronic spatial extent (au): = 567.5911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2001 YY= -35.4659 ZZ= -36.1368 XY= 0.0000 XZ= 1.7066 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2658 YY= 2.4684 ZZ= 1.7975 XY= 0.0000 XZ= 1.7066 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0019 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7333 YYYY= -312.4279 ZZZZ= -90.7470 XXXY= -0.0002 XXXZ= 10.3683 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.5153 ZZZY= 0.0000 XXYY= -110.9401 XXZZ= -72.9752 YYZZ= -69.1362 XXYZ= 0.0000 YYXZ= 3.5256 ZZXY= 0.0000 N-N= 2.317609673436D+02 E-N=-1.005917728997D+03 KE= 2.325132569313D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009006606 -0.000030651 0.004043421 2 1 -0.002573463 0.000009932 -0.009807676 3 6 0.005753663 0.002132721 -0.004166262 4 1 0.000690597 0.001061715 0.009237580 5 1 -0.003753383 0.008031106 -0.002733440 6 6 0.005732758 -0.002087259 -0.004181215 7 1 -0.003755299 -0.008044445 -0.002728951 8 1 0.000689200 -0.001073158 0.009252011 9 6 0.009007437 -0.000030051 -0.004042513 10 1 0.002573194 0.000010096 0.009807061 11 6 -0.005733297 -0.002088723 0.004180897 12 1 -0.000689111 -0.001073177 -0.009251925 13 1 0.003755239 -0.008043835 0.002728709 14 6 -0.005753558 0.002133426 0.004167302 15 1 0.003753264 0.008030694 0.002733238 16 1 -0.000690635 0.001061607 -0.009238236 ------------------------------------------------------------------- Cartesian Forces: Max 0.009807676 RMS 0.005230055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012671377 RMS 0.004221691 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04465 0.05979 0.05989 0.06168 Eigenvalues --- 0.06637 0.06934 0.06948 0.07007 0.07984 Eigenvalues --- 0.07990 0.08001 0.08007 0.08494 0.08685 Eigenvalues --- 0.09236 0.10530 0.11493 0.14268 0.14737 Eigenvalues --- 0.15080 0.16957 0.22074 0.36482 0.36482 Eigenvalues --- 0.36485 0.36485 0.36498 0.36498 0.36697 Eigenvalues --- 0.36697 0.36700 0.36700 0.43198 0.44705 Eigenvalues --- 0.47454 0.47454 RFO step: Lambda=-4.40286639D-03 EMin= 7.87161723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02011537 RMS(Int)= 0.00013182 Iteration 2 RMS(Cart)= 0.00007827 RMS(Int)= 0.00005393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.01007 0.00000 0.02727 0.02727 2.06036 R2 2.62525 0.01267 0.00000 0.02646 0.02646 2.65171 R3 2.62525 0.01265 0.00000 0.02642 0.02642 2.65166 R4 2.03006 0.00929 0.00000 0.02502 0.02502 2.05507 R5 2.03334 0.00915 0.00000 0.02478 0.02478 2.05812 R6 3.81792 0.00286 0.00000 0.03202 0.03202 3.84995 R7 2.03330 0.00916 0.00000 0.02481 0.02481 2.05811 R8 2.03001 0.00930 0.00000 0.02505 0.02505 2.05506 R9 3.81820 0.00288 0.00000 0.03224 0.03224 3.85044 R10 2.03309 0.01007 0.00000 0.02727 0.02727 2.06036 R11 2.62524 0.01265 0.00000 0.02642 0.02642 2.65166 R12 2.62525 0.01267 0.00000 0.02646 0.02646 2.65171 R13 2.03001 0.00930 0.00000 0.02505 0.02505 2.05506 R14 2.03330 0.00916 0.00000 0.02481 0.02481 2.05811 R15 2.03334 0.00915 0.00000 0.02478 0.02478 2.05812 R16 2.03006 0.00929 0.00000 0.02502 0.02502 2.05507 A1 2.06292 -0.00026 0.00000 -0.00585 -0.00594 2.05698 A2 2.06271 -0.00023 0.00000 -0.00568 -0.00578 2.05693 A3 2.10312 0.00017 0.00000 0.00270 0.00254 2.10565 A4 2.07491 -0.00031 0.00000 -0.00477 -0.00482 2.07009 A5 2.07693 0.00005 0.00000 0.00086 0.00072 2.07765 A6 1.77786 0.00058 0.00000 0.01075 0.01069 1.78854 A7 1.98638 -0.00043 0.00000 -0.00817 -0.00822 1.97816 A8 1.68323 -0.00026 0.00000 -0.00007 -0.00004 1.68319 A9 1.75518 0.00087 0.00000 0.01022 0.01020 1.76537 A10 2.07695 0.00005 0.00000 0.00090 0.00076 2.07771 A11 2.07489 -0.00031 0.00000 -0.00474 -0.00479 2.07009 A12 1.77766 0.00058 0.00000 0.01078 0.01072 1.78838 A13 1.98656 -0.00044 0.00000 -0.00826 -0.00831 1.97825 A14 1.75513 0.00087 0.00000 0.01024 0.01022 1.76535 A15 1.68315 -0.00026 0.00000 -0.00006 -0.00003 1.68312 A16 2.06271 -0.00023 0.00000 -0.00568 -0.00578 2.05693 A17 2.06292 -0.00026 0.00000 -0.00585 -0.00595 2.05698 A18 2.10312 0.00017 0.00000 0.00270 0.00254 2.10565 A19 1.77766 0.00058 0.00000 0.01078 0.01072 1.78838 A20 1.68315 -0.00026 0.00000 -0.00006 -0.00003 1.68312 A21 1.75513 0.00087 0.00000 0.01025 0.01022 1.76535 A22 2.07489 -0.00031 0.00000 -0.00474 -0.00479 2.07010 A23 2.07696 0.00005 0.00000 0.00090 0.00076 2.07771 A24 1.98656 -0.00044 0.00000 -0.00826 -0.00831 1.97825 A25 1.77786 0.00058 0.00000 0.01075 0.01069 1.78854 A26 1.75518 0.00087 0.00000 0.01022 0.01020 1.76537 A27 1.68323 -0.00026 0.00000 -0.00007 -0.00004 1.68319 A28 2.07693 0.00005 0.00000 0.00086 0.00073 2.07765 A29 2.07491 -0.00031 0.00000 -0.00477 -0.00482 2.07009 A30 1.98638 -0.00043 0.00000 -0.00817 -0.00822 1.97816 D1 2.87055 -0.00010 0.00000 0.00171 0.00173 2.87229 D2 0.31533 0.00130 0.00000 0.02651 0.02649 0.34182 D3 -1.59244 -0.00016 0.00000 0.00661 0.00658 -1.58586 D4 -0.62570 -0.00115 0.00000 -0.02720 -0.02716 -0.65287 D5 3.10226 0.00025 0.00000 -0.00240 -0.00241 3.09985 D6 1.19449 -0.00122 0.00000 -0.02230 -0.02232 1.17217 D7 -0.31537 -0.00130 0.00000 -0.02645 -0.02643 -0.34180 D8 -2.87099 0.00010 0.00000 -0.00155 -0.00157 -2.87256 D9 1.59223 0.00016 0.00000 -0.00649 -0.00646 1.58577 D10 -3.10234 -0.00024 0.00000 0.00249 0.00250 -3.09984 D11 0.62522 0.00116 0.00000 0.02739 0.02736 0.65258 D12 -1.19474 0.00122 0.00000 0.02245 0.02247 -1.17228 D13 -0.95910 0.00065 0.00000 0.01151 0.01159 -0.94751 D14 -3.10402 0.00007 0.00000 0.00294 0.00295 -3.10107 D15 1.15905 0.00039 0.00000 0.00925 0.00930 1.16835 D16 1.15905 0.00039 0.00000 0.00925 0.00930 1.16835 D17 -0.98587 -0.00019 0.00000 0.00068 0.00065 -0.98521 D18 -3.00598 0.00014 0.00000 0.00699 0.00700 -2.99898 D19 -3.10402 0.00007 0.00000 0.00294 0.00295 -3.10107 D20 1.03425 -0.00051 0.00000 -0.00563 -0.00570 1.02855 D21 -0.98587 -0.00019 0.00000 0.00068 0.00065 -0.98521 D22 0.95974 -0.00065 0.00000 -0.01180 -0.01188 0.94786 D23 -1.15832 -0.00040 0.00000 -0.00958 -0.00963 -1.16794 D24 3.10460 -0.00007 0.00000 -0.00318 -0.00318 3.10141 D25 3.10460 -0.00007 0.00000 -0.00318 -0.00318 3.10141 D26 0.98654 0.00019 0.00000 -0.00096 -0.00093 0.98561 D27 -1.03373 0.00052 0.00000 0.00544 0.00551 -1.02822 D28 -1.15832 -0.00040 0.00000 -0.00958 -0.00963 -1.16794 D29 3.00682 -0.00015 0.00000 -0.00736 -0.00737 2.99944 D30 0.98655 0.00019 0.00000 -0.00096 -0.00093 0.98561 D31 1.59223 0.00016 0.00000 -0.00649 -0.00646 1.58577 D32 -2.87099 0.00010 0.00000 -0.00155 -0.00157 -2.87256 D33 -0.31537 -0.00130 0.00000 -0.02645 -0.02643 -0.34180 D34 -1.19475 0.00122 0.00000 0.02245 0.02247 -1.17228 D35 0.62522 0.00116 0.00000 0.02739 0.02736 0.65258 D36 -3.10234 -0.00024 0.00000 0.00249 0.00250 -3.09984 D37 -1.59244 -0.00016 0.00000 0.00661 0.00658 -1.58586 D38 0.31533 0.00130 0.00000 0.02651 0.02649 0.34182 D39 2.87055 -0.00010 0.00000 0.00171 0.00173 2.87229 D40 1.19449 -0.00122 0.00000 -0.02230 -0.02232 1.17217 D41 3.10226 0.00025 0.00000 -0.00240 -0.00241 3.09985 D42 -0.62570 -0.00115 0.00000 -0.02720 -0.02717 -0.65287 Item Value Threshold Converged? Maximum Force 0.012671 0.000015 NO RMS Force 0.004222 0.000010 NO Maximum Displacement 0.045180 0.000060 NO RMS Displacement 0.020100 0.000040 NO Predicted change in Energy=-2.249252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436153 -0.000031 -0.274450 2 1 0 -1.827475 -0.000131 -1.292101 3 6 0 -0.986248 1.219158 0.254890 4 1 0 -0.834625 1.296152 1.329011 5 1 0 -1.321654 2.149498 -0.201323 6 6 0 -0.986330 -1.219136 0.255088 7 1 0 -1.321749 -2.149562 -0.200926 8 1 0 -0.834453 -1.295877 1.329186 9 6 0 1.436153 -0.000029 0.274450 10 1 0 1.827474 -0.000128 1.292101 11 6 0 0.986332 -1.219135 -0.255088 12 1 0 0.834454 -1.295876 -1.329186 13 1 0 1.321752 -2.149560 0.200926 14 6 0 0.986246 1.219160 -0.254890 15 1 0 1.321650 2.149500 0.201323 16 1 0 0.834623 1.296154 -1.329011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090296 0.000000 3 C 1.403225 2.141847 0.000000 4 H 2.147793 3.088094 1.087498 0.000000 5 H 2.153818 2.463038 1.089109 1.818603 0.000000 6 C 1.403200 2.141796 2.438295 2.739160 3.415911 7 H 2.153829 2.463021 3.415935 3.801440 4.299060 8 H 2.147769 3.088073 2.739080 2.592029 3.801373 9 C 2.924284 3.620131 2.711978 2.819329 3.528785 10 H 3.620131 4.476243 3.237205 2.961161 4.094901 11 C 2.712015 3.237109 3.177487 3.485961 4.083795 12 H 2.819103 2.960777 3.485635 4.070681 4.217995 13 H 3.528810 4.094729 4.083876 4.218468 5.062737 14 C 2.711979 3.237206 2.037304 2.414589 2.488936 15 H 3.528785 4.094902 2.488935 2.578644 2.673795 16 H 2.819330 2.961162 2.414589 3.138705 2.578645 6 7 8 9 10 6 C 0.000000 7 H 1.089104 0.000000 8 H 1.087494 1.818648 0.000000 9 C 2.712014 3.528810 2.819103 0.000000 10 H 3.237109 4.094729 2.960777 1.090296 0.000000 11 C 2.037567 2.489150 2.414762 1.403199 2.141796 12 H 2.414761 2.578946 3.138821 2.147769 3.088073 13 H 2.489149 2.673870 2.578946 2.153829 2.463022 14 C 3.177487 4.083876 3.485636 1.403224 2.141847 15 H 4.083794 5.062737 4.217995 2.153818 2.463038 16 H 3.485961 4.218468 4.070682 2.147793 3.088094 11 12 13 14 15 11 C 0.000000 12 H 1.087494 0.000000 13 H 1.089104 1.818648 0.000000 14 C 2.438295 2.739080 3.415935 0.000000 15 H 3.415911 3.801373 4.299061 1.089109 0.000000 16 H 2.739160 2.592030 3.801440 1.087498 1.818603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436383 -0.000031 -0.273248 2 1 0 -1.828556 -0.000130 -1.290570 3 6 0 -0.986032 1.219158 0.255716 4 1 0 -0.833510 1.296151 1.329709 5 1 0 -1.321818 2.149498 -0.200216 6 6 0 -0.986118 -1.219137 0.255914 7 1 0 -1.321920 -2.149562 -0.199820 8 1 0 -0.833342 -1.295878 1.329884 9 6 0 1.436382 -0.000033 0.273248 10 1 0 1.828555 -0.000133 1.290571 11 6 0 0.986116 -1.219138 -0.255914 12 1 0 0.833339 -1.295880 -1.329884 13 1 0 1.321916 -2.149565 0.199820 14 6 0 0.986034 1.219156 -0.255716 15 1 0 1.321822 2.149496 0.200217 16 1 0 0.833513 1.296150 -1.329709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5001299 3.9374042 2.4119379 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1840192328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000597 0.000003 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556587952 A.U. after 11 cycles NFock= 11 Conv=0.98D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001464239 -0.000021401 0.001560284 2 1 0.000569822 0.000002669 -0.000279529 3 6 0.002405675 -0.000583778 -0.001647107 4 1 -0.000199021 0.000066449 0.000081034 5 1 -0.000604878 -0.000224636 0.000303332 6 6 0.002372310 0.000610216 -0.001652614 7 1 -0.000603147 0.000223004 0.000302707 8 1 -0.000196487 -0.000072509 0.000080822 9 6 0.001464397 -0.000021444 -0.001560266 10 1 -0.000569834 0.000002653 0.000279519 11 6 -0.002372495 0.000610112 0.001652588 12 1 0.000196535 -0.000072474 -0.000080819 13 1 0.000603216 0.000223031 -0.000302682 14 6 -0.002405777 -0.000583663 0.001647140 15 1 0.000604897 -0.000224657 -0.000303348 16 1 0.000199026 0.000066427 -0.000081059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405777 RMS 0.000993090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269897 RMS 0.000327659 Search for a local minimum. Step number 2 out of a maximum of 98 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= -2.17D-03 DEPred=-2.25D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4020D-01 Trust test= 9.65D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02339 0.03457 Eigenvalues --- 0.04372 0.04394 0.05902 0.05910 0.06200 Eigenvalues --- 0.06685 0.06877 0.06978 0.06980 0.08016 Eigenvalues --- 0.08027 0.08028 0.08046 0.08554 0.08837 Eigenvalues --- 0.09323 0.10509 0.11583 0.14392 0.14615 Eigenvalues --- 0.14952 0.17045 0.22082 0.36419 0.36482 Eigenvalues --- 0.36484 0.36485 0.36498 0.36616 0.36697 Eigenvalues --- 0.36698 0.36700 0.36744 0.43321 0.44815 Eigenvalues --- 0.47454 0.49322 RFO step: Lambda=-1.14177508D-04 EMin= 7.81593088D-03 Quartic linear search produced a step of -0.00118. Iteration 1 RMS(Cart)= 0.00253452 RMS(Int)= 0.00001565 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00006 -0.00003 0.00082 0.00079 2.06115 R2 2.65171 -0.00074 -0.00003 -0.00091 -0.00094 2.65077 R3 2.65166 -0.00076 -0.00003 -0.00095 -0.00098 2.65068 R4 2.05507 0.00006 -0.00003 0.00077 0.00074 2.05581 R5 2.05812 -0.00013 -0.00003 0.00024 0.00022 2.05833 R6 3.84995 -0.00127 -0.00004 -0.01414 -0.01417 3.83577 R7 2.05811 -0.00013 -0.00003 0.00025 0.00022 2.05833 R8 2.05506 0.00006 -0.00003 0.00077 0.00074 2.05580 R9 3.85044 -0.00125 -0.00004 -0.01390 -0.01394 3.83650 R10 2.06036 0.00006 -0.00003 0.00082 0.00079 2.06115 R11 2.65166 -0.00076 -0.00003 -0.00095 -0.00098 2.65068 R12 2.65171 -0.00074 -0.00003 -0.00091 -0.00094 2.65077 R13 2.05506 0.00006 -0.00003 0.00077 0.00074 2.05580 R14 2.05811 -0.00013 -0.00003 0.00025 0.00022 2.05833 R15 2.05812 -0.00013 -0.00003 0.00024 0.00022 2.05833 R16 2.05507 0.00006 -0.00003 0.00077 0.00074 2.05581 A1 2.05698 0.00000 0.00001 -0.00204 -0.00207 2.05491 A2 2.05693 0.00000 0.00001 -0.00200 -0.00202 2.05491 A3 2.10565 -0.00012 0.00000 -0.00037 -0.00040 2.10526 A4 2.07009 -0.00006 0.00001 -0.00139 -0.00139 2.06870 A5 2.07765 -0.00025 0.00000 -0.00255 -0.00257 2.07508 A6 1.78854 0.00019 -0.00001 0.00344 0.00342 1.79197 A7 1.97816 -0.00004 0.00001 -0.00196 -0.00197 1.97620 A8 1.68319 -0.00004 0.00000 0.00104 0.00104 1.68423 A9 1.76537 0.00045 -0.00001 0.00562 0.00561 1.77099 A10 2.07771 -0.00024 0.00000 -0.00254 -0.00257 2.07515 A11 2.07009 -0.00006 0.00001 -0.00135 -0.00136 2.06874 A12 1.78838 0.00019 -0.00001 0.00345 0.00344 1.79182 A13 1.97825 -0.00004 0.00001 -0.00199 -0.00199 1.97626 A14 1.76535 0.00045 -0.00001 0.00563 0.00562 1.77097 A15 1.68312 -0.00004 0.00000 0.00098 0.00099 1.68411 A16 2.05693 0.00000 0.00001 -0.00200 -0.00202 2.05491 A17 2.05698 0.00000 0.00001 -0.00204 -0.00207 2.05491 A18 2.10565 -0.00012 0.00000 -0.00037 -0.00040 2.10526 A19 1.78838 0.00019 -0.00001 0.00345 0.00344 1.79182 A20 1.68312 -0.00004 0.00000 0.00098 0.00099 1.68411 A21 1.76535 0.00045 -0.00001 0.00563 0.00562 1.77097 A22 2.07010 -0.00006 0.00001 -0.00135 -0.00136 2.06874 A23 2.07771 -0.00024 0.00000 -0.00254 -0.00257 2.07515 A24 1.97825 -0.00004 0.00001 -0.00199 -0.00199 1.97626 A25 1.78854 0.00019 -0.00001 0.00344 0.00342 1.79197 A26 1.76537 0.00045 -0.00001 0.00562 0.00561 1.77099 A27 1.68319 -0.00004 0.00000 0.00104 0.00104 1.68423 A28 2.07765 -0.00025 0.00000 -0.00255 -0.00257 2.07508 A29 2.07009 -0.00006 0.00001 -0.00139 -0.00139 2.06870 A30 1.97816 -0.00004 0.00001 -0.00196 -0.00197 1.97620 D1 2.87229 -0.00003 0.00000 0.00370 0.00370 2.87599 D2 0.34182 0.00059 -0.00003 0.01465 0.01461 0.35643 D3 -1.58586 0.00002 -0.00001 0.00656 0.00655 -1.57931 D4 -0.65287 -0.00038 0.00003 -0.00950 -0.00946 -0.66233 D5 3.09985 0.00025 0.00000 0.00146 0.00145 3.10130 D6 1.17217 -0.00033 0.00003 -0.00663 -0.00660 1.16557 D7 -0.34180 -0.00059 0.00003 -0.01454 -0.01450 -0.35630 D8 -2.87256 0.00003 0.00000 -0.00361 -0.00362 -2.87618 D9 1.58577 -0.00002 0.00001 -0.00644 -0.00643 1.57934 D10 -3.09984 -0.00024 0.00000 -0.00134 -0.00133 -3.10117 D11 0.65258 0.00038 -0.00003 0.00959 0.00955 0.66213 D12 -1.17228 0.00033 -0.00003 0.00677 0.00674 -1.16554 D13 -0.94751 0.00003 -0.00001 0.00243 0.00242 -0.94509 D14 -3.10107 0.00005 0.00000 0.00168 0.00168 -3.09940 D15 1.16835 0.00000 -0.00001 0.00221 0.00221 1.17056 D16 1.16835 0.00000 -0.00001 0.00222 0.00221 1.17056 D17 -0.98521 0.00002 0.00000 0.00147 0.00146 -0.98375 D18 -2.99898 -0.00002 -0.00001 0.00200 0.00199 -2.99699 D19 -3.10107 0.00005 0.00000 0.00168 0.00168 -3.09940 D20 1.02855 0.00006 0.00001 0.00093 0.00093 1.02948 D21 -0.98521 0.00002 0.00000 0.00147 0.00146 -0.98375 D22 0.94786 -0.00003 0.00001 -0.00268 -0.00267 0.94518 D23 -1.16794 -0.00001 0.00001 -0.00249 -0.00248 -1.17043 D24 3.10141 -0.00005 0.00000 -0.00192 -0.00191 3.09950 D25 3.10141 -0.00005 0.00000 -0.00192 -0.00191 3.09950 D26 0.98561 -0.00002 0.00000 -0.00173 -0.00172 0.98389 D27 -1.02822 -0.00006 -0.00001 -0.00115 -0.00115 -1.02937 D28 -1.16794 -0.00001 0.00001 -0.00249 -0.00248 -1.17043 D29 2.99944 0.00002 0.00001 -0.00230 -0.00229 2.99715 D30 0.98561 -0.00002 0.00000 -0.00173 -0.00172 0.98389 D31 1.58577 -0.00002 0.00001 -0.00644 -0.00643 1.57934 D32 -2.87256 0.00003 0.00000 -0.00361 -0.00362 -2.87618 D33 -0.34180 -0.00059 0.00003 -0.01455 -0.01450 -0.35630 D34 -1.17228 0.00033 -0.00003 0.00677 0.00674 -1.16554 D35 0.65258 0.00038 -0.00003 0.00959 0.00955 0.66213 D36 -3.09984 -0.00024 0.00000 -0.00134 -0.00133 -3.10117 D37 -1.58586 0.00002 -0.00001 0.00656 0.00655 -1.57931 D38 0.34182 0.00059 -0.00003 0.01465 0.01461 0.35643 D39 2.87229 -0.00003 0.00000 0.00370 0.00370 2.87599 D40 1.17217 -0.00033 0.00003 -0.00663 -0.00660 1.16557 D41 3.09985 0.00025 0.00000 0.00146 0.00145 3.10130 D42 -0.65287 -0.00038 0.00003 -0.00950 -0.00946 -0.66233 Item Value Threshold Converged? Maximum Force 0.001270 0.000015 NO RMS Force 0.000328 0.000010 NO Maximum Displacement 0.008778 0.000060 NO RMS Displacement 0.002540 0.000040 NO Predicted change in Energy=-5.714600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436319 -0.000007 -0.272633 2 1 0 -1.822830 -0.000026 -1.292569 3 6 0 -0.982705 1.218574 0.253612 4 1 0 -0.832539 1.296658 1.328253 5 1 0 -1.323756 2.147722 -0.201114 6 6 0 -0.982879 -1.218560 0.253702 7 1 0 -1.323916 -2.147738 -0.200965 8 1 0 -0.832538 -1.296554 1.328321 9 6 0 1.436319 -0.000005 0.272633 10 1 0 1.822830 -0.000023 1.292569 11 6 0 0.982881 -1.218558 -0.253702 12 1 0 0.832540 -1.296553 -1.328321 13 1 0 1.323919 -2.147736 0.200964 14 6 0 0.982703 1.218576 -0.253612 15 1 0 1.323752 2.147724 0.201114 16 1 0 0.832537 1.296660 -1.328253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090715 0.000000 3 C 1.402726 2.140437 0.000000 4 H 2.146795 3.087195 1.087888 0.000000 5 H 2.151866 2.460319 1.089223 1.817847 0.000000 6 C 1.402678 2.140396 2.437134 2.739267 3.413929 7 H 2.151864 2.460322 3.413960 3.800503 4.295460 8 H 2.146775 3.087188 2.739237 2.593213 3.800461 9 C 2.923930 3.615510 2.708684 2.818401 3.529190 10 H 3.615509 4.469203 3.230392 2.955273 4.092053 11 C 2.708829 3.230492 3.171830 3.482046 4.081076 12 H 2.818373 2.955207 3.481880 4.068737 4.217018 13 H 3.529299 4.092106 4.081094 4.217220 5.061898 14 C 2.708684 3.230392 2.029803 2.409044 2.487131 15 H 3.529190 4.092053 2.487130 2.577663 2.677888 16 H 2.818401 2.955273 2.409045 3.135204 2.577663 6 7 8 9 10 6 C 0.000000 7 H 1.089220 0.000000 8 H 1.087884 1.817878 0.000000 9 C 2.708829 3.529299 2.818373 0.000000 10 H 3.230492 4.092106 2.955207 1.090715 0.000000 11 C 2.030190 2.487463 2.409280 1.402678 2.140396 12 H 2.409280 2.577936 3.135321 2.146775 3.087188 13 H 2.487462 2.678167 2.577936 2.151864 2.460322 14 C 3.171830 4.081094 3.481880 1.402726 2.140437 15 H 4.081076 5.061898 4.217018 2.151866 2.460319 16 H 3.482046 4.217220 4.068737 2.146795 3.087195 11 12 13 14 15 11 C 0.000000 12 H 1.087884 0.000000 13 H 1.089220 1.817878 0.000000 14 C 2.437134 2.739237 3.413960 0.000000 15 H 3.413929 3.800461 4.295460 1.089223 0.000000 16 H 2.739267 2.593213 3.800503 1.087888 1.817847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436686 -0.000011 -0.270690 2 1 0 -1.824577 -0.000029 -1.290102 3 6 0 -0.982359 1.218570 0.254941 4 1 0 -0.830740 1.296654 1.329378 5 1 0 -1.324024 2.147718 -0.199323 6 6 0 -0.982536 -1.218564 0.255031 7 1 0 -1.324189 -2.147742 -0.199173 8 1 0 -0.830742 -1.296559 1.329446 9 6 0 1.436686 -0.000012 0.270690 10 1 0 1.824576 -0.000030 1.290102 11 6 0 0.982536 -1.218565 -0.255031 12 1 0 0.830741 -1.296559 -1.329446 13 1 0 1.324187 -2.147743 0.199173 14 6 0 0.982360 1.218569 -0.254941 15 1 0 1.324025 2.147717 0.199323 16 1 0 0.830741 1.296653 -1.329378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5063297 3.9499215 2.4169913 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3788449835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000375 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556681923 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170070 -0.000020197 0.000149629 2 1 0.000265723 0.000000374 0.000033174 3 6 0.002251624 0.000228168 -0.000625160 4 1 -0.000286917 0.000066085 -0.000064457 5 1 -0.000283067 -0.000135312 0.000230459 6 6 0.002201296 -0.000206000 -0.000625496 7 1 -0.000279774 0.000135097 0.000228352 8 1 -0.000279954 -0.000068206 -0.000066421 9 6 0.001170117 -0.000020194 -0.000149641 10 1 -0.000265722 0.000000368 -0.000033158 11 6 -0.002201364 -0.000206022 0.000625489 12 1 0.000279968 -0.000068200 0.000066415 13 1 0.000279805 0.000135090 -0.000228342 14 6 -0.002251668 0.000228174 0.000625151 15 1 0.000283085 -0.000135305 -0.000230460 16 1 0.000286919 0.000066081 0.000064467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251668 RMS 0.000728425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277239 RMS 0.000232548 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.40D-05 DEPred=-5.71D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 7.4033D-01 1.4491D-01 Trust test= 1.64D+00 RLast= 4.83D-02 DXMaxT set to 4.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01235 0.01642 0.02310 0.03091 Eigenvalues --- 0.03462 0.04375 0.05809 0.05883 0.05890 Eigenvalues --- 0.06219 0.06693 0.06975 0.06999 0.07429 Eigenvalues --- 0.08019 0.08032 0.08052 0.08188 0.09331 Eigenvalues --- 0.09352 0.10513 0.11618 0.14552 0.14769 Eigenvalues --- 0.14890 0.17070 0.22087 0.36482 0.36484 Eigenvalues --- 0.36485 0.36498 0.36523 0.36609 0.36697 Eigenvalues --- 0.36698 0.36700 0.37492 0.43327 0.44816 Eigenvalues --- 0.47454 0.55678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.09407984D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.80966 -1.80966 Iteration 1 RMS(Cart)= 0.00752036 RMS(Int)= 0.00010332 Iteration 2 RMS(Cart)= 0.00006971 RMS(Int)= 0.00008456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06115 -0.00012 0.00143 -0.00026 0.00118 2.06233 R2 2.65077 0.00025 -0.00170 0.00375 0.00205 2.65282 R3 2.65068 0.00023 -0.00178 0.00365 0.00187 2.65255 R4 2.05581 -0.00010 0.00133 -0.00012 0.00121 2.05702 R5 2.05833 -0.00012 0.00039 0.00015 0.00054 2.05888 R6 3.83577 -0.00128 -0.02565 -0.02755 -0.05320 3.78257 R7 2.05833 -0.00012 0.00040 0.00015 0.00055 2.05888 R8 2.05580 -0.00010 0.00134 -0.00013 0.00120 2.05701 R9 3.83650 -0.00125 -0.02523 -0.02689 -0.05212 3.78439 R10 2.06115 -0.00012 0.00143 -0.00026 0.00118 2.06233 R11 2.65068 0.00023 -0.00178 0.00365 0.00187 2.65255 R12 2.65077 0.00025 -0.00170 0.00375 0.00205 2.65282 R13 2.05580 -0.00010 0.00134 -0.00013 0.00120 2.05701 R14 2.05833 -0.00012 0.00040 0.00015 0.00055 2.05888 R15 2.05833 -0.00012 0.00039 0.00016 0.00054 2.05888 R16 2.05581 -0.00010 0.00133 -0.00012 0.00121 2.05702 A1 2.05491 0.00000 -0.00374 -0.00051 -0.00445 2.05046 A2 2.05491 0.00000 -0.00365 -0.00052 -0.00437 2.05055 A3 2.10526 -0.00006 -0.00072 -0.00084 -0.00170 2.10356 A4 2.06870 -0.00005 -0.00252 -0.00160 -0.00424 2.06446 A5 2.07508 -0.00011 -0.00466 -0.00104 -0.00592 2.06916 A6 1.79197 0.00008 0.00620 0.00200 0.00819 1.80016 A7 1.97620 -0.00007 -0.00356 -0.00303 -0.00676 1.96943 A8 1.68423 0.00011 0.00188 0.00441 0.00632 1.69055 A9 1.77099 0.00021 0.01016 0.00317 0.01336 1.78435 A10 2.07515 -0.00011 -0.00464 -0.00100 -0.00585 2.06930 A11 2.06874 -0.00005 -0.00246 -0.00153 -0.00410 2.06464 A12 1.79182 0.00007 0.00622 0.00191 0.00813 1.79994 A13 1.97626 -0.00007 -0.00361 -0.00297 -0.00675 1.96951 A14 1.77097 0.00022 0.01017 0.00314 0.01334 1.78431 A15 1.68411 0.00010 0.00179 0.00425 0.00606 1.69017 A16 2.05491 0.00000 -0.00365 -0.00052 -0.00437 2.05055 A17 2.05491 0.00000 -0.00374 -0.00051 -0.00445 2.05046 A18 2.10526 -0.00006 -0.00072 -0.00084 -0.00170 2.10356 A19 1.79182 0.00007 0.00623 0.00191 0.00813 1.79994 A20 1.68411 0.00010 0.00179 0.00425 0.00606 1.69017 A21 1.77097 0.00022 0.01017 0.00314 0.01335 1.78432 A22 2.06874 -0.00005 -0.00246 -0.00153 -0.00410 2.06464 A23 2.07515 -0.00011 -0.00464 -0.00100 -0.00585 2.06929 A24 1.97626 -0.00007 -0.00361 -0.00297 -0.00675 1.96951 A25 1.79197 0.00008 0.00620 0.00200 0.00819 1.80016 A26 1.77099 0.00021 0.01016 0.00317 0.01336 1.78435 A27 1.68423 0.00011 0.00188 0.00441 0.00632 1.69055 A28 2.07508 -0.00011 -0.00466 -0.00104 -0.00592 2.06916 A29 2.06870 -0.00005 -0.00252 -0.00160 -0.00424 2.06446 A30 1.97620 -0.00007 -0.00356 -0.00303 -0.00676 1.96943 D1 2.87599 -0.00012 0.00670 -0.00406 0.00268 2.87867 D2 0.35643 0.00030 0.02644 0.00664 0.03299 0.38942 D3 -1.57931 0.00004 0.01186 0.00186 0.01372 -1.56558 D4 -0.66233 -0.00027 -0.01712 -0.00937 -0.02642 -0.68875 D5 3.10130 0.00015 0.00262 0.00133 0.00389 3.10519 D6 1.16557 -0.00012 -0.01195 -0.00344 -0.01538 1.15019 D7 -0.35630 -0.00030 -0.02625 -0.00645 -0.03261 -0.38892 D8 -2.87618 0.00011 -0.00654 0.00396 -0.00263 -2.87881 D9 1.57934 -0.00003 -0.01163 -0.00174 -0.01338 1.56596 D10 -3.10117 -0.00014 -0.00242 -0.00114 -0.00349 -3.10466 D11 0.66213 0.00027 0.01729 0.00927 0.02649 0.68863 D12 -1.16554 0.00012 0.01220 0.00356 0.01574 -1.14979 D13 -0.94509 0.00000 0.00438 0.00073 0.00515 -0.93994 D14 -3.09940 0.00000 0.00303 -0.00019 0.00284 -3.09656 D15 1.17056 0.00000 0.00399 0.00104 0.00505 1.17560 D16 1.17056 0.00000 0.00399 0.00104 0.00505 1.17560 D17 -0.98375 0.00000 0.00264 0.00012 0.00274 -0.98102 D18 -2.99699 0.00000 0.00360 0.00135 0.00494 -2.99204 D19 -3.09940 0.00000 0.00303 -0.00019 0.00284 -3.09656 D20 1.02948 0.00001 0.00169 -0.00111 0.00053 1.03000 D21 -0.98375 0.00000 0.00264 0.00012 0.00274 -0.98102 D22 0.94518 0.00000 -0.00484 -0.00084 -0.00572 0.93946 D23 -1.17043 0.00000 -0.00449 -0.00115 -0.00566 -1.17608 D24 3.09950 0.00000 -0.00346 0.00008 -0.00338 3.09612 D25 3.09950 0.00000 -0.00346 0.00008 -0.00338 3.09612 D26 0.98389 0.00000 -0.00311 -0.00023 -0.00331 0.98058 D27 -1.02937 -0.00001 -0.00208 0.00099 -0.00103 -1.03040 D28 -1.17043 0.00000 -0.00449 -0.00115 -0.00566 -1.17608 D29 2.99715 0.00000 -0.00414 -0.00145 -0.00559 2.99156 D30 0.98389 0.00000 -0.00311 -0.00023 -0.00331 0.98058 D31 1.57934 -0.00003 -0.01163 -0.00174 -0.01338 1.56596 D32 -2.87618 0.00011 -0.00654 0.00396 -0.00263 -2.87881 D33 -0.35630 -0.00030 -0.02625 -0.00645 -0.03261 -0.38892 D34 -1.16554 0.00012 0.01220 0.00356 0.01574 -1.14979 D35 0.66213 0.00027 0.01729 0.00927 0.02650 0.68863 D36 -3.10117 -0.00014 -0.00242 -0.00114 -0.00349 -3.10466 D37 -1.57931 0.00004 0.01186 0.00186 0.01372 -1.56558 D38 0.35643 0.00030 0.02644 0.00664 0.03300 0.38942 D39 2.87599 -0.00012 0.00670 -0.00406 0.00268 2.87867 D40 1.16557 -0.00012 -0.01195 -0.00344 -0.01538 1.15019 D41 3.10130 0.00015 0.00262 0.00133 0.00389 3.10519 D42 -0.66233 -0.00027 -0.01712 -0.00937 -0.02643 -0.68875 Item Value Threshold Converged? Maximum Force 0.001277 0.000015 NO RMS Force 0.000233 0.000010 NO Maximum Displacement 0.025726 0.000060 NO RMS Displacement 0.007536 0.000040 NO Predicted change in Energy=-1.175446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432796 0.000043 -0.269691 2 1 0 -1.810169 0.000191 -1.293706 3 6 0 -0.969092 1.218877 0.250026 4 1 0 -0.825773 1.299615 1.326052 5 1 0 -1.323692 2.145531 -0.200094 6 6 0 -0.969617 -1.218877 0.249908 7 1 0 -1.324114 -2.145434 -0.200491 8 1 0 -0.826161 -1.299876 1.325891 9 6 0 1.432796 0.000045 0.269691 10 1 0 1.810169 0.000193 1.293706 11 6 0 0.969618 -1.218875 -0.249908 12 1 0 0.826163 -1.299874 -1.325892 13 1 0 1.324117 -2.145431 0.200490 14 6 0 0.969089 1.218879 -0.250026 15 1 0 1.323688 2.145533 0.200095 16 1 0 0.825770 1.299616 -1.326052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091337 0.000000 3 C 1.403811 2.139093 0.000000 4 H 2.145638 3.085559 1.088527 0.000000 5 H 2.149387 2.456650 1.089512 1.814558 0.000000 6 C 1.403668 2.139018 2.437754 2.742549 3.412786 7 H 2.149342 2.456639 3.412857 3.800926 4.290964 8 H 2.145619 3.085569 2.742632 2.599491 3.800920 9 C 2.915913 3.600143 2.693511 2.811745 3.524490 10 H 3.600143 4.449893 3.209166 2.939002 4.081053 11 C 2.694021 3.209806 3.154547 3.471293 4.071975 12 H 2.812159 2.939635 3.471392 4.064362 4.214274 13 H 3.524869 4.081675 4.071834 4.213936 5.058035 14 C 2.693510 3.209166 2.001649 2.389994 2.473463 15 H 3.524490 4.081053 2.473463 2.569735 2.677456 16 H 2.811744 2.939001 2.389994 3.124300 2.569735 6 7 8 9 10 6 C 0.000000 7 H 1.089511 0.000000 8 H 1.088522 1.814598 0.000000 9 C 2.694021 3.524869 2.812159 0.000000 10 H 3.209806 4.081675 2.939635 1.091337 0.000000 11 C 2.002611 2.474300 2.390508 1.403668 2.139018 12 H 2.390509 2.570056 3.124440 2.145618 3.085569 13 H 2.474300 2.678416 2.570056 2.149342 2.456639 14 C 3.154547 4.071834 3.471392 1.403811 2.139093 15 H 4.071975 5.058035 4.214274 2.149387 2.456650 16 H 3.471293 4.213936 4.064362 2.145638 3.085559 11 12 13 14 15 11 C 0.000000 12 H 1.088522 0.000000 13 H 1.089511 1.814598 0.000000 14 C 2.437754 2.742632 3.412857 0.000000 15 H 3.412786 3.800920 4.290964 1.089512 0.000000 16 H 2.742549 2.599490 3.800925 1.088527 1.814558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433773 0.000030 -0.264445 2 1 0 -1.814892 0.000177 -1.287072 3 6 0 -0.968170 1.218864 0.253571 4 1 0 -0.820913 1.299601 1.329066 5 1 0 -1.324415 2.145517 -0.195249 6 6 0 -0.968696 -1.218890 0.253456 7 1 0 -1.324838 -2.145447 -0.195643 8 1 0 -0.821302 -1.299889 1.328906 9 6 0 1.433773 0.000032 0.264445 10 1 0 1.814892 0.000180 1.287072 11 6 0 0.968697 -1.218889 -0.253456 12 1 0 0.821305 -1.299888 -1.328906 13 1 0 1.324842 -2.145445 0.195643 14 6 0 0.968168 1.218865 -0.253571 15 1 0 1.324412 2.145519 0.195248 16 1 0 0.820911 1.299602 -1.329066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108534 4.0058149 2.4357731 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9813278351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001338 -0.000001 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556828322 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751034 -0.000033533 -0.001745277 2 1 -0.000333724 -0.000002577 0.000526190 3 6 0.001550046 0.000709107 0.001000455 4 1 -0.000472241 0.000010268 -0.000157125 5 1 0.000265767 -0.000011913 -0.000066084 6 6 0.001420381 -0.000681054 0.001012602 7 1 0.000275463 0.000014486 -0.000070921 8 1 -0.000452028 -0.000004793 -0.000164140 9 6 0.000750878 -0.000033499 0.001745235 10 1 0.000333742 -0.000002569 -0.000526160 11 6 -0.001420207 -0.000680930 -0.001012569 12 1 0.000451982 -0.000004826 0.000164135 13 1 -0.000275517 0.000014438 0.000070905 14 6 -0.001549965 0.000708975 -0.001000516 15 1 -0.000265774 -0.000011877 0.000066103 16 1 0.000472233 0.000010295 0.000157168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745277 RMS 0.000708494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024142 RMS 0.000289566 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.46D-04 DEPred=-1.18D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 7.4033D-01 3.8392D-01 Trust test= 1.25D+00 RLast= 1.28D-01 DXMaxT set to 4.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00940 0.01619 0.02319 0.02970 Eigenvalues --- 0.03471 0.04328 0.05813 0.05834 0.05839 Eigenvalues --- 0.06265 0.06702 0.06957 0.07067 0.07381 Eigenvalues --- 0.08028 0.08045 0.08066 0.08237 0.09422 Eigenvalues --- 0.10352 0.10531 0.11708 0.14411 0.14747 Eigenvalues --- 0.14935 0.17121 0.22097 0.36482 0.36484 Eigenvalues --- 0.36485 0.36498 0.36536 0.36612 0.36697 Eigenvalues --- 0.36698 0.36700 0.37821 0.43316 0.44803 Eigenvalues --- 0.47454 0.59108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.71189561D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69675 -1.62809 0.93135 Iteration 1 RMS(Cart)= 0.00424131 RMS(Int)= 0.00003572 Iteration 2 RMS(Cart)= 0.00002859 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06233 -0.00038 0.00008 -0.00036 -0.00028 2.06205 R2 2.65282 0.00102 0.00231 0.00100 0.00330 2.65612 R3 2.65255 0.00098 0.00222 0.00085 0.00307 2.65562 R4 2.05702 -0.00022 0.00016 0.00021 0.00037 2.05738 R5 2.05888 -0.00007 0.00018 0.00021 0.00039 2.05927 R6 3.78257 -0.00072 -0.02387 -0.01165 -0.03551 3.74705 R7 2.05888 -0.00007 0.00018 0.00020 0.00038 2.05926 R8 2.05701 -0.00022 0.00015 0.00020 0.00035 2.05736 R9 3.78439 -0.00065 -0.02333 -0.01052 -0.03385 3.75053 R10 2.06233 -0.00038 0.00008 -0.00036 -0.00028 2.06205 R11 2.65255 0.00098 0.00222 0.00085 0.00307 2.65562 R12 2.65282 0.00102 0.00231 0.00100 0.00330 2.65612 R13 2.05701 -0.00022 0.00015 0.00020 0.00035 2.05736 R14 2.05888 -0.00007 0.00018 0.00020 0.00038 2.05926 R15 2.05888 -0.00007 0.00018 0.00021 0.00039 2.05927 R16 2.05702 -0.00022 0.00016 0.00021 0.00037 2.05738 A1 2.05046 0.00012 -0.00117 0.00161 0.00048 2.05094 A2 2.05055 0.00011 -0.00116 0.00160 0.00049 2.05103 A3 2.10356 -0.00022 -0.00081 -0.00450 -0.00534 2.09822 A4 2.06446 0.00000 -0.00165 -0.00155 -0.00328 2.06118 A5 2.06916 -0.00003 -0.00172 -0.00199 -0.00371 2.06545 A6 1.80016 0.00000 0.00252 0.00302 0.00557 1.80573 A7 1.96943 -0.00003 -0.00288 -0.00110 -0.00403 1.96541 A8 1.69055 0.00031 0.00343 0.00457 0.00801 1.69855 A9 1.78435 -0.00021 0.00408 -0.00005 0.00402 1.78837 A10 2.06930 -0.00003 -0.00169 -0.00189 -0.00358 2.06572 A11 2.06464 0.00001 -0.00159 -0.00147 -0.00312 2.06152 A12 1.79994 -0.00001 0.00246 0.00283 0.00532 1.80526 A13 1.96951 -0.00003 -0.00285 -0.00100 -0.00389 1.96562 A14 1.78431 -0.00020 0.00406 -0.00009 0.00396 1.78828 A15 1.69017 0.00030 0.00330 0.00435 0.00765 1.69782 A16 2.05055 0.00011 -0.00116 0.00160 0.00049 2.05103 A17 2.05046 0.00012 -0.00117 0.00161 0.00048 2.05094 A18 2.10356 -0.00022 -0.00081 -0.00450 -0.00534 2.09822 A19 1.79994 -0.00001 0.00246 0.00283 0.00532 1.80526 A20 1.69017 0.00030 0.00330 0.00435 0.00765 1.69782 A21 1.78432 -0.00020 0.00406 -0.00009 0.00396 1.78828 A22 2.06464 0.00001 -0.00159 -0.00147 -0.00312 2.06152 A23 2.06929 -0.00003 -0.00169 -0.00189 -0.00358 2.06572 A24 1.96951 -0.00003 -0.00285 -0.00100 -0.00389 1.96562 A25 1.80016 0.00000 0.00252 0.00302 0.00557 1.80573 A26 1.78435 -0.00021 0.00408 -0.00005 0.00402 1.78837 A27 1.69055 0.00031 0.00343 0.00457 0.00800 1.69855 A28 2.06916 -0.00003 -0.00172 -0.00199 -0.00371 2.06545 A29 2.06446 0.00000 -0.00165 -0.00155 -0.00328 2.06118 A30 1.96943 -0.00003 -0.00288 -0.00110 -0.00403 1.96541 D1 2.87867 -0.00031 -0.00158 -0.00742 -0.00899 2.86968 D2 0.38942 -0.00020 0.00938 0.00041 0.00979 0.39921 D3 -1.56558 0.00007 0.00346 -0.00065 0.00280 -1.56278 D4 -0.68875 -0.00025 -0.00960 -0.01029 -0.01987 -0.70862 D5 3.10519 -0.00014 0.00136 -0.00246 -0.00110 3.10410 D6 1.15019 0.00013 -0.00456 -0.00352 -0.00808 1.14211 D7 -0.38892 0.00021 -0.00921 -0.00015 -0.00936 -0.39827 D8 -2.87881 0.00030 0.00154 0.00720 0.00872 -2.87009 D9 1.56596 -0.00006 -0.00333 0.00078 -0.00255 1.56341 D10 -3.10466 0.00015 -0.00119 0.00272 0.00153 -3.10314 D11 0.68863 0.00024 0.00956 0.01006 0.01961 0.70823 D12 -1.14979 -0.00012 0.00469 0.00364 0.00833 -1.14146 D13 -0.93994 -0.00025 0.00133 -0.00239 -0.00106 -0.94100 D14 -3.09656 -0.00012 0.00041 -0.00142 -0.00100 -3.09756 D15 1.17560 -0.00014 0.00146 -0.00161 -0.00014 1.17546 D16 1.17560 -0.00014 0.00146 -0.00161 -0.00014 1.17546 D17 -0.98102 -0.00001 0.00055 -0.00064 -0.00008 -0.98110 D18 -2.99204 -0.00002 0.00159 -0.00083 0.00078 -2.99126 D19 -3.09656 -0.00012 0.00041 -0.00142 -0.00100 -3.09756 D20 1.03000 0.00000 -0.00050 -0.00045 -0.00094 1.02907 D21 -0.98102 -0.00001 0.00055 -0.00064 -0.00008 -0.98110 D22 0.93946 0.00026 -0.00149 0.00235 0.00086 0.94032 D23 -1.17608 0.00014 -0.00163 0.00161 -0.00002 -1.17610 D24 3.09612 0.00013 -0.00057 0.00140 0.00082 3.09694 D25 3.09612 0.00013 -0.00057 0.00140 0.00082 3.09694 D26 0.98058 0.00001 -0.00071 0.00066 -0.00006 0.98052 D27 -1.03040 0.00000 0.00035 0.00044 0.00078 -1.02962 D28 -1.17608 0.00014 -0.00163 0.00161 -0.00002 -1.17610 D29 2.99156 0.00003 -0.00176 0.00087 -0.00091 2.99065 D30 0.98058 0.00001 -0.00071 0.00066 -0.00006 0.98052 D31 1.56596 -0.00006 -0.00333 0.00078 -0.00255 1.56341 D32 -2.87881 0.00030 0.00154 0.00720 0.00872 -2.87008 D33 -0.38892 0.00021 -0.00922 -0.00015 -0.00936 -0.39827 D34 -1.14979 -0.00012 0.00469 0.00364 0.00833 -1.14146 D35 0.68863 0.00024 0.00956 0.01006 0.01961 0.70824 D36 -3.10466 0.00015 -0.00119 0.00272 0.00153 -3.10314 D37 -1.56558 0.00007 0.00346 -0.00065 0.00280 -1.56278 D38 0.38942 -0.00020 0.00938 0.00041 0.00979 0.39921 D39 2.87867 -0.00031 -0.00158 -0.00742 -0.00899 2.86968 D40 1.15019 0.00013 -0.00456 -0.00352 -0.00808 1.14211 D41 3.10519 -0.00014 0.00136 -0.00246 -0.00109 3.10410 D42 -0.68875 -0.00025 -0.00960 -0.01029 -0.01987 -0.70862 Item Value Threshold Converged? Maximum Force 0.001024 0.000015 NO RMS Force 0.000290 0.000010 NO Maximum Displacement 0.017425 0.000060 NO RMS Displacement 0.004243 0.000040 NO Predicted change in Energy=-3.218078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431740 0.000053 -0.269914 2 1 0 -1.809762 0.000245 -1.293533 3 6 0 -0.959870 1.218472 0.248152 4 1 0 -0.824645 1.299564 1.325394 5 1 0 -1.318678 2.144730 -0.199940 6 6 0 -0.960847 -1.218480 0.248046 7 1 0 -1.319463 -2.144609 -0.200455 8 1 0 -0.825220 -1.299905 1.325197 9 6 0 1.431740 0.000055 0.269913 10 1 0 1.809762 0.000247 1.293533 11 6 0 0.960849 -1.218479 -0.248046 12 1 0 0.825222 -1.299903 -1.325197 13 1 0 1.319466 -2.144606 0.200455 14 6 0 0.959868 1.218473 -0.248152 15 1 0 1.318675 2.144732 0.199940 16 1 0 0.824642 1.299566 -1.325394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091191 0.000000 3 C 1.405559 2.140838 0.000000 4 H 2.145297 3.085040 1.088721 0.000000 5 H 2.148795 2.456813 1.089718 1.812462 0.000000 6 C 1.405292 2.140657 2.436952 2.742222 3.411733 7 H 2.148722 2.456748 3.411871 3.799393 4.289339 8 H 2.145259 3.085038 2.742330 2.599469 3.799349 9 C 2.913920 3.598847 2.684178 2.809633 3.519260 10 H 3.598847 4.449030 3.201212 2.937574 4.076323 11 C 2.685103 3.202283 3.142308 3.464714 4.063217 12 H 2.810229 2.938456 3.464707 4.062626 4.210465 13 H 3.519936 4.077310 4.062997 4.210109 5.051587 14 C 2.684178 3.201211 1.982855 2.380569 2.460091 15 H 3.519260 4.076323 2.460092 2.564133 2.667496 16 H 2.809632 2.937573 2.380569 3.121991 2.564132 6 7 8 9 10 6 C 0.000000 7 H 1.089712 0.000000 8 H 1.088706 1.812572 0.000000 9 C 2.685103 3.519936 2.810229 0.000000 10 H 3.202283 4.077310 2.938456 1.091191 0.000000 11 C 1.984697 2.461667 2.381547 1.405292 2.140657 12 H 2.381547 2.564809 3.122267 2.145259 3.085038 13 H 2.461667 2.669209 2.564809 2.148721 2.456747 14 C 3.142308 4.062997 3.464707 1.405559 2.140838 15 H 4.063217 5.051587 4.210465 2.148795 2.456813 16 H 3.464714 4.210108 4.062625 2.145297 3.085040 11 12 13 14 15 11 C 0.000000 12 H 1.088706 0.000000 13 H 1.089712 1.812572 0.000000 14 C 2.436952 2.742330 3.411871 0.000000 15 H 3.411733 3.799349 4.289339 1.089718 0.000000 16 H 2.742221 2.599469 3.799393 1.088721 1.812462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433248 0.000039 -0.261786 2 1 0 -1.817072 0.000231 -1.283244 3 6 0 -0.958447 1.218458 0.253594 4 1 0 -0.817112 1.299551 1.330052 5 1 0 -1.319791 2.144717 -0.192455 6 6 0 -0.959424 -1.218494 0.253494 7 1 0 -1.320579 -2.144623 -0.192965 8 1 0 -0.817687 -1.299918 1.329858 9 6 0 1.433248 0.000042 0.261785 10 1 0 1.817072 0.000234 1.283244 11 6 0 0.959426 -1.218492 -0.253494 12 1 0 0.817690 -1.299917 -1.329858 13 1 0 1.320583 -2.144620 0.192965 14 6 0 0.958445 1.218460 -0.253594 15 1 0 1.319788 2.144719 0.192454 16 1 0 0.817109 1.299552 -1.330052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151897 4.0383752 2.4479468 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3281830180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001025 0.000000 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556895086 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138537 -0.000075106 -0.001398941 2 1 -0.000309227 -0.000001185 0.000456369 3 6 0.000816286 0.000658599 0.000893570 4 1 -0.000276617 -0.000013034 -0.000142310 5 1 0.000313224 0.000053369 -0.000104847 6 6 0.000570738 -0.000590323 0.000910852 7 1 0.000330833 -0.000050814 -0.000112459 8 1 -0.000241183 0.000018484 -0.000153434 9 6 0.000138393 -0.000075099 0.001398907 10 1 0.000309242 -0.000001177 -0.000456352 11 6 -0.000570574 -0.000590204 -0.000910824 12 1 0.000241145 0.000018462 0.000153432 13 1 -0.000330889 -0.000050845 0.000112448 14 6 -0.000816205 0.000658498 -0.000893617 15 1 -0.000313240 0.000053391 0.000104865 16 1 0.000276613 -0.000013016 0.000142341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398941 RMS 0.000504293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864864 RMS 0.000230535 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.68D-05 DEPred=-3.22D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 7.4033D-01 2.2537D-01 Trust test= 2.07D+00 RLast= 7.51D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00774 0.00791 0.01623 0.02323 0.02565 Eigenvalues --- 0.03477 0.04303 0.05784 0.05817 0.05822 Eigenvalues --- 0.06280 0.06700 0.06934 0.07116 0.07193 Eigenvalues --- 0.08043 0.08063 0.08078 0.08267 0.08875 Eigenvalues --- 0.09458 0.10542 0.11762 0.14344 0.14681 Eigenvalues --- 0.15244 0.17117 0.22099 0.36482 0.36484 Eigenvalues --- 0.36485 0.36498 0.36533 0.36587 0.36697 Eigenvalues --- 0.36698 0.36700 0.37010 0.43315 0.44786 Eigenvalues --- 0.47454 0.54428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.19894936D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09838 -0.99997 -1.13189 1.03348 Iteration 1 RMS(Cart)= 0.00515876 RMS(Int)= 0.00006593 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00006223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 -0.00032 -0.00101 -0.00024 -0.00125 2.06080 R2 2.65612 0.00086 0.00480 -0.00047 0.00433 2.66046 R3 2.65562 0.00078 0.00457 -0.00079 0.00378 2.65940 R4 2.05738 -0.00018 -0.00024 0.00008 -0.00016 2.05722 R5 2.05927 -0.00001 0.00026 0.00013 0.00039 2.05966 R6 3.74705 -0.00054 -0.02960 -0.00390 -0.03349 3.71356 R7 2.05926 -0.00002 0.00024 0.00012 0.00036 2.05962 R8 2.05736 -0.00018 -0.00026 0.00005 -0.00021 2.05715 R9 3.75053 -0.00040 -0.02791 -0.00165 -0.02956 3.72098 R10 2.06205 -0.00032 -0.00101 -0.00024 -0.00125 2.06080 R11 2.65562 0.00078 0.00457 -0.00079 0.00378 2.65940 R12 2.65612 0.00086 0.00480 -0.00047 0.00433 2.66046 R13 2.05736 -0.00018 -0.00026 0.00005 -0.00021 2.05715 R14 2.05926 -0.00002 0.00024 0.00012 0.00036 2.05962 R15 2.05927 -0.00001 0.00026 0.00013 0.00039 2.05966 R16 2.05738 -0.00018 -0.00024 0.00008 -0.00016 2.05722 A1 2.05094 0.00005 0.00223 -0.00016 0.00226 2.05320 A2 2.05103 0.00005 0.00219 -0.00011 0.00227 2.05330 A3 2.09822 -0.00006 -0.00562 0.00030 -0.00525 2.09297 A4 2.06118 -0.00001 -0.00258 -0.00026 -0.00286 2.05831 A5 2.06545 0.00007 -0.00200 0.00014 -0.00171 2.06374 A6 1.80573 -0.00005 0.00338 0.00037 0.00379 1.80951 A7 1.96541 -0.00001 -0.00305 0.00038 -0.00259 1.96282 A8 1.69855 0.00023 0.00834 0.00009 0.00842 1.70697 A9 1.78837 -0.00025 -0.00007 -0.00089 -0.00100 1.78737 A10 2.06572 0.00007 -0.00185 0.00034 -0.00136 2.06436 A11 2.06152 0.00000 -0.00243 -0.00007 -0.00251 2.05900 A12 1.80526 -0.00007 0.00308 0.00000 0.00312 1.80838 A13 1.96562 -0.00001 -0.00288 0.00054 -0.00224 1.96337 A14 1.78828 -0.00024 -0.00014 -0.00096 -0.00114 1.78714 A15 1.69782 0.00020 0.00798 -0.00033 0.00763 1.70545 A16 2.05103 0.00005 0.00219 -0.00011 0.00227 2.05330 A17 2.05094 0.00005 0.00223 -0.00016 0.00226 2.05320 A18 2.09822 -0.00006 -0.00562 0.00030 -0.00525 2.09297 A19 1.80526 -0.00007 0.00308 0.00000 0.00312 1.80838 A20 1.69782 0.00020 0.00798 -0.00033 0.00763 1.70545 A21 1.78828 -0.00024 -0.00014 -0.00096 -0.00114 1.78714 A22 2.06152 0.00000 -0.00243 -0.00007 -0.00251 2.05900 A23 2.06572 0.00007 -0.00185 0.00034 -0.00136 2.06436 A24 1.96562 -0.00001 -0.00288 0.00054 -0.00224 1.96337 A25 1.80573 -0.00005 0.00338 0.00037 0.00379 1.80951 A26 1.78837 -0.00025 -0.00007 -0.00089 -0.00100 1.78737 A27 1.69855 0.00023 0.00834 0.00009 0.00842 1.70697 A28 2.06545 0.00007 -0.00200 0.00014 -0.00171 2.06374 A29 2.06118 -0.00001 -0.00258 -0.00026 -0.00286 2.05831 A30 1.96541 -0.00001 -0.00305 0.00038 -0.00259 1.96282 D1 2.86968 -0.00019 -0.01343 -0.00068 -0.01413 2.85555 D2 0.39921 -0.00026 -0.00110 -0.00122 -0.00226 0.39694 D3 -1.56278 0.00005 -0.00234 -0.00044 -0.00279 -1.56557 D4 -0.70862 -0.00008 -0.01465 -0.00063 -0.01529 -0.72391 D5 3.10410 -0.00014 -0.00232 -0.00117 -0.00343 3.10066 D6 1.14211 0.00016 -0.00356 -0.00039 -0.00396 1.13815 D7 -0.39827 0.00028 0.00150 0.00174 0.00318 -0.39509 D8 -2.87009 0.00017 0.01306 0.00029 0.01337 -2.85672 D9 1.56341 -0.00003 0.00253 0.00072 0.00325 1.56666 D10 -3.10314 0.00016 0.00271 0.00170 0.00435 -3.09878 D11 0.70823 0.00006 0.01427 0.00025 0.01454 0.72277 D12 -1.14146 -0.00014 0.00374 0.00068 0.00442 -1.13704 D13 -0.94100 -0.00012 -0.00316 0.00044 -0.00276 -0.94376 D14 -3.09756 -0.00007 -0.00255 0.00051 -0.00203 -3.09959 D15 1.17546 -0.00006 -0.00194 0.00031 -0.00163 1.17383 D16 1.17546 -0.00006 -0.00194 0.00031 -0.00163 1.17383 D17 -0.98110 -0.00002 -0.00133 0.00038 -0.00090 -0.98200 D18 -2.99126 -0.00001 -0.00071 0.00017 -0.00050 -2.99176 D19 -3.09756 -0.00007 -0.00255 0.00051 -0.00203 -3.09959 D20 1.02907 -0.00002 -0.00194 0.00059 -0.00130 1.02776 D21 -0.98110 -0.00002 -0.00133 0.00038 -0.00090 -0.98200 D22 0.94032 0.00013 0.00315 -0.00059 0.00259 0.94291 D23 -1.17610 0.00007 0.00198 -0.00040 0.00159 -1.17452 D24 3.09694 0.00008 0.00254 -0.00063 0.00191 3.09885 D25 3.09694 0.00008 0.00254 -0.00063 0.00191 3.09885 D26 0.98052 0.00002 0.00138 -0.00043 0.00091 0.98142 D27 -1.02962 0.00003 0.00194 -0.00067 0.00123 -1.02840 D28 -1.17610 0.00007 0.00198 -0.00040 0.00159 -1.17452 D29 2.99065 0.00001 0.00082 -0.00020 0.00059 2.99124 D30 0.98052 0.00002 0.00138 -0.00043 0.00091 0.98142 D31 1.56341 -0.00003 0.00252 0.00072 0.00325 1.56666 D32 -2.87008 0.00017 0.01306 0.00029 0.01337 -2.85672 D33 -0.39827 0.00028 0.00150 0.00174 0.00319 -0.39509 D34 -1.14146 -0.00014 0.00374 0.00068 0.00442 -1.13704 D35 0.70824 0.00006 0.01427 0.00025 0.01454 0.72277 D36 -3.10314 0.00016 0.00271 0.00170 0.00436 -3.09878 D37 -1.56278 0.00005 -0.00234 -0.00044 -0.00279 -1.56557 D38 0.39921 -0.00026 -0.00110 -0.00122 -0.00227 0.39694 D39 2.86968 -0.00019 -0.01343 -0.00068 -0.01413 2.85555 D40 1.14211 0.00016 -0.00356 -0.00039 -0.00396 1.13815 D41 3.10410 -0.00014 -0.00232 -0.00117 -0.00343 3.10066 D42 -0.70862 -0.00008 -0.01465 -0.00063 -0.01529 -0.72391 Item Value Threshold Converged? Maximum Force 0.000865 0.000015 NO RMS Force 0.000231 0.000010 NO Maximum Displacement 0.017912 0.000060 NO RMS Displacement 0.005161 0.000040 NO Predicted change in Energy=-2.320620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429477 0.000043 -0.271449 2 1 0 -1.812922 0.000273 -1.292343 3 6 0 -0.951065 1.218478 0.246805 4 1 0 -0.823955 1.299206 1.324976 5 1 0 -1.309200 2.145458 -0.200837 6 6 0 -0.953074 -1.218508 0.246868 7 1 0 -1.310835 -2.145352 -0.201301 8 1 0 -0.824820 -1.299527 1.324842 9 6 0 1.429477 0.000045 0.271449 10 1 0 1.812921 0.000276 1.292343 11 6 0 0.953076 -1.218506 -0.246868 12 1 0 0.824822 -1.299526 -1.324842 13 1 0 1.310838 -2.145350 0.201301 14 6 0 0.951063 1.218479 -0.246805 15 1 0 1.309196 2.145460 0.200837 16 1 0 0.823952 1.299207 -1.324975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.407853 2.143781 0.000000 4 H 2.145473 3.084743 1.088635 0.000000 5 H 2.149944 2.459052 1.089924 1.810997 0.000000 6 C 1.407294 2.143347 2.436986 2.741873 3.412261 7 H 2.149818 2.458897 3.412563 3.798889 4.290810 8 H 2.145375 3.084718 2.741979 2.598733 3.798715 9 C 2.910044 3.599805 2.674353 2.806366 3.510869 10 H 3.599805 4.452790 3.196371 2.939626 4.071736 11 C 2.676196 3.198309 3.131830 3.459394 4.054166 12 H 2.807201 2.940786 3.458929 4.061207 4.205395 13 H 3.512197 4.073395 4.053840 4.205348 5.043545 14 C 2.674353 3.196371 1.965131 2.372277 2.443397 15 H 3.510869 4.071736 2.443397 2.555419 2.649026 16 H 2.806366 2.939626 2.372277 3.120551 2.555419 6 7 8 9 10 6 C 0.000000 7 H 1.089903 0.000000 8 H 1.088595 1.811282 0.000000 9 C 2.676196 3.512197 2.807201 0.000000 10 H 3.198309 4.073395 2.940787 1.090529 0.000000 11 C 1.969057 2.446714 2.374395 1.407294 2.143347 12 H 2.374395 2.557107 3.121240 2.145375 3.084718 13 H 2.446714 2.652406 2.557107 2.149818 2.458897 14 C 3.131830 4.053839 3.458929 1.407853 2.143781 15 H 4.054166 5.043545 4.205395 2.149944 2.459052 16 H 3.459394 4.205348 4.061207 2.145473 3.084743 11 12 13 14 15 11 C 0.000000 12 H 1.088595 0.000000 13 H 1.089903 1.811282 0.000000 14 C 2.436986 2.741979 3.412563 0.000000 15 H 3.412261 3.798715 4.290810 1.089924 0.000000 16 H 2.741873 2.598733 3.798889 1.088635 1.810997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431551 0.000037 -0.260288 2 1 0 -1.822950 0.000268 -1.278159 3 6 0 -0.949110 1.218472 0.254218 4 1 0 -0.813591 1.299200 1.331364 5 1 0 -1.310726 2.145452 -0.190616 6 6 0 -0.951120 -1.218514 0.254297 7 1 0 -1.312367 -2.145358 -0.191067 8 1 0 -0.814459 -1.299533 1.331237 9 6 0 1.431551 0.000037 0.260288 10 1 0 1.822950 0.000268 1.278159 11 6 0 0.951120 -1.218513 -0.254297 12 1 0 0.814459 -1.299533 -1.331237 13 1 0 1.312368 -2.145358 0.191067 14 6 0 0.949109 1.218472 -0.254218 15 1 0 1.310725 2.145452 0.190616 16 1 0 0.813590 1.299200 -1.331364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154022 4.0712901 2.4596800 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6365135714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000990 0.000000 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556931699 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044007 -0.000177604 -0.000012149 2 1 -0.000030113 0.000001793 0.000014097 3 6 0.000266419 0.000095248 -0.000003596 4 1 -0.000045836 0.000015309 -0.000001695 5 1 -0.000000317 -0.000016395 -0.000007514 6 6 -0.000248119 0.000077218 0.000020325 7 1 0.000036753 0.000017716 -0.000023161 8 1 0.000026047 -0.000013288 -0.000022422 9 6 0.000044002 -0.000177614 0.000012147 10 1 0.000030116 0.000001796 -0.000014096 11 6 0.000248125 0.000077226 -0.000020329 12 1 -0.000026045 -0.000013284 0.000022423 13 1 -0.000036759 0.000017719 0.000023165 14 6 -0.000266415 0.000095251 0.000003591 15 1 0.000000310 -0.000016398 0.000007518 16 1 0.000045841 0.000015305 0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266419 RMS 0.000088733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156207 RMS 0.000034929 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.66D-05 DEPred=-2.32D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 7.4033D-01 1.9917D-01 Trust test= 1.58D+00 RLast= 6.64D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00791 0.00856 0.01656 0.02072 0.02324 Eigenvalues --- 0.03476 0.04291 0.05797 0.05824 0.05852 Eigenvalues --- 0.06280 0.06456 0.06769 0.06908 0.07154 Eigenvalues --- 0.07848 0.08057 0.08080 0.08110 0.08359 Eigenvalues --- 0.09475 0.10601 0.11792 0.14323 0.14662 Eigenvalues --- 0.14998 0.17096 0.22097 0.36293 0.36482 Eigenvalues --- 0.36484 0.36485 0.36498 0.36626 0.36697 Eigenvalues --- 0.36699 0.36700 0.37134 0.43304 0.44776 Eigenvalues --- 0.47454 0.51720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.00463808D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95211 0.18003 -0.16243 0.00393 0.02636 Iteration 1 RMS(Cart)= 0.00043269 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 -0.00003 -0.00001 -0.00005 2.06076 R2 2.66046 0.00012 0.00019 0.00024 0.00043 2.66089 R3 2.65940 -0.00008 0.00019 -0.00022 -0.00003 2.65937 R4 2.05722 -0.00001 0.00000 -0.00001 -0.00001 2.05722 R5 2.05966 -0.00001 0.00001 -0.00002 -0.00001 2.05965 R6 3.71356 -0.00013 -0.00110 -0.00188 -0.00298 3.71058 R7 2.05962 -0.00002 0.00001 -0.00004 -0.00002 2.05959 R8 2.05715 -0.00002 0.00000 -0.00004 -0.00004 2.05711 R9 3.72098 0.00016 -0.00111 0.00126 0.00014 3.72112 R10 2.06080 0.00000 -0.00003 -0.00001 -0.00005 2.06076 R11 2.65940 -0.00008 0.00019 -0.00022 -0.00003 2.65937 R12 2.66046 0.00012 0.00019 0.00024 0.00043 2.66089 R13 2.05715 -0.00002 0.00000 -0.00004 -0.00004 2.05711 R14 2.05962 -0.00002 0.00001 -0.00004 -0.00002 2.05959 R15 2.05966 -0.00001 0.00001 -0.00002 -0.00001 2.05965 R16 2.05722 -0.00001 0.00000 -0.00001 -0.00001 2.05722 A1 2.05320 0.00000 0.00014 -0.00014 0.00002 2.05322 A2 2.05330 0.00001 0.00014 -0.00009 0.00007 2.05337 A3 2.09297 -0.00002 -0.00039 0.00019 -0.00020 2.09277 A4 2.05831 -0.00001 -0.00013 -0.00003 -0.00017 2.05814 A5 2.06374 -0.00001 -0.00016 -0.00023 -0.00038 2.06336 A6 1.80951 0.00003 0.00022 0.00042 0.00064 1.81016 A7 1.96282 0.00000 -0.00015 -0.00012 -0.00026 1.96255 A8 1.70697 0.00002 0.00044 0.00020 0.00063 1.70760 A9 1.78737 -0.00001 0.00003 -0.00005 -0.00003 1.78735 A10 2.06436 -0.00001 -0.00016 0.00006 -0.00009 2.06427 A11 2.05900 0.00003 -0.00013 0.00024 0.00011 2.05911 A12 1.80838 0.00000 0.00022 -0.00007 0.00015 1.80853 A13 1.96337 0.00001 -0.00015 0.00012 -0.00002 1.96335 A14 1.78714 0.00000 0.00003 -0.00016 -0.00014 1.78699 A15 1.70545 -0.00004 0.00044 -0.00043 0.00001 1.70546 A16 2.05330 0.00001 0.00014 -0.00009 0.00007 2.05337 A17 2.05320 0.00000 0.00014 -0.00014 0.00002 2.05322 A18 2.09297 -0.00002 -0.00039 0.00019 -0.00020 2.09277 A19 1.80838 0.00000 0.00022 -0.00007 0.00015 1.80853 A20 1.70545 -0.00004 0.00044 -0.00043 0.00001 1.70546 A21 1.78714 0.00000 0.00003 -0.00016 -0.00014 1.78699 A22 2.05900 0.00003 -0.00013 0.00024 0.00011 2.05911 A23 2.06436 -0.00001 -0.00016 0.00006 -0.00009 2.06427 A24 1.96337 0.00001 -0.00015 0.00012 -0.00002 1.96335 A25 1.80951 0.00003 0.00022 0.00042 0.00064 1.81016 A26 1.78737 -0.00001 0.00003 -0.00005 -0.00003 1.78735 A27 1.70697 0.00002 0.00044 0.00020 0.00063 1.70760 A28 2.06374 -0.00001 -0.00016 -0.00023 -0.00038 2.06336 A29 2.05831 -0.00001 -0.00013 -0.00003 -0.00017 2.05814 A30 1.96282 0.00000 -0.00015 -0.00012 -0.00026 1.96255 D1 2.85555 -0.00003 -0.00069 -0.00061 -0.00130 2.85425 D2 0.39694 0.00001 0.00002 0.00000 0.00002 0.39696 D3 -1.56557 0.00001 -0.00008 -0.00012 -0.00020 -1.56577 D4 -0.72391 -0.00003 -0.00084 -0.00073 -0.00157 -0.72549 D5 3.10066 0.00000 -0.00014 -0.00012 -0.00025 3.10041 D6 1.13815 0.00000 -0.00024 -0.00024 -0.00048 1.13767 D7 -0.39509 0.00003 -0.00002 0.00076 0.00074 -0.39435 D8 -2.85672 -0.00001 0.00069 0.00007 0.00076 -2.85596 D9 1.56666 0.00003 0.00008 0.00053 0.00062 1.56728 D10 -3.09878 0.00004 0.00013 0.00089 0.00102 -3.09776 D11 0.72277 0.00000 0.00084 0.00020 0.00104 0.72382 D12 -1.13704 0.00004 0.00023 0.00067 0.00090 -1.13614 D13 -0.94376 0.00000 -0.00023 0.00025 0.00002 -0.94374 D14 -3.09959 0.00001 -0.00017 0.00034 0.00018 -3.09941 D15 1.17383 0.00000 -0.00015 0.00042 0.00027 1.17411 D16 1.17383 0.00000 -0.00015 0.00042 0.00027 1.17411 D17 -0.98200 0.00001 -0.00009 0.00051 0.00043 -0.98157 D18 -2.99176 0.00001 -0.00008 0.00059 0.00052 -2.99123 D19 -3.09959 0.00001 -0.00017 0.00034 0.00018 -3.09941 D20 1.02776 0.00001 -0.00010 0.00044 0.00034 1.02810 D21 -0.98200 0.00001 -0.00009 0.00051 0.00043 -0.98157 D22 0.94291 0.00002 0.00023 -0.00050 -0.00027 0.94264 D23 -1.17452 0.00000 0.00016 -0.00059 -0.00043 -1.17495 D24 3.09885 0.00001 0.00017 -0.00054 -0.00037 3.09848 D25 3.09885 0.00001 0.00017 -0.00054 -0.00037 3.09848 D26 0.98142 0.00000 0.00009 -0.00063 -0.00054 0.98089 D27 -1.02840 0.00000 0.00011 -0.00058 -0.00048 -1.02888 D28 -1.17452 0.00000 0.00016 -0.00059 -0.00043 -1.17495 D29 2.99124 -0.00001 0.00008 -0.00067 -0.00059 2.99065 D30 0.98142 0.00000 0.00009 -0.00063 -0.00054 0.98089 D31 1.56666 0.00003 0.00008 0.00053 0.00062 1.56728 D32 -2.85672 -0.00001 0.00069 0.00007 0.00076 -2.85596 D33 -0.39509 0.00003 -0.00002 0.00076 0.00074 -0.39435 D34 -1.13704 0.00004 0.00023 0.00067 0.00090 -1.13614 D35 0.72277 0.00000 0.00084 0.00020 0.00104 0.72382 D36 -3.09878 0.00004 0.00013 0.00089 0.00102 -3.09776 D37 -1.56557 0.00001 -0.00008 -0.00012 -0.00020 -1.56577 D38 0.39694 0.00001 0.00002 0.00000 0.00002 0.39696 D39 2.85555 -0.00003 -0.00069 -0.00061 -0.00130 2.85425 D40 1.13815 0.00000 -0.00024 -0.00024 -0.00048 1.13767 D41 3.10066 0.00000 -0.00014 -0.00012 -0.00025 3.10041 D42 -0.72391 -0.00003 -0.00084 -0.00073 -0.00157 -0.72549 Item Value Threshold Converged? Maximum Force 0.000156 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.001455 0.000060 NO RMS Displacement 0.000433 0.000040 NO Predicted change in Energy=-5.438978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429624 0.000041 -0.271366 2 1 0 -1.813570 0.000346 -1.292046 3 6 0 -0.950295 1.218489 0.246631 4 1 0 -0.823849 1.299490 1.324856 5 1 0 -1.308453 2.145383 -0.201162 6 6 0 -0.953139 -1.218535 0.246770 7 1 0 -1.310759 -2.145272 -0.201703 8 1 0 -0.825024 -1.299872 1.324714 9 6 0 1.429624 0.000044 0.271366 10 1 0 1.813570 0.000349 1.292046 11 6 0 0.953141 -1.218534 -0.246770 12 1 0 0.825026 -1.299871 -1.324714 13 1 0 1.310762 -2.145270 0.201703 14 6 0 0.950293 1.218491 -0.246631 15 1 0 1.308449 2.145385 0.201163 16 1 0 0.823847 1.299492 -1.324856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.408081 2.143978 0.000000 4 H 2.145567 3.084720 1.088632 0.000000 5 H 2.149907 2.458933 1.089921 1.810831 0.000000 6 C 1.407278 2.143354 2.437026 2.742160 3.412160 7 H 2.149733 2.458728 3.412598 3.799191 4.290655 8 H 2.145411 3.084675 2.742280 2.599363 3.798919 9 C 2.910301 3.600356 2.673805 2.806518 3.510388 10 H 3.600356 4.453501 3.196202 2.940208 4.071593 11 C 2.676396 3.198900 3.131388 3.459501 4.053742 12 H 2.807625 2.941738 3.458761 4.061489 4.205220 13 H 3.512245 4.073868 4.053304 4.205283 5.043043 14 C 2.673805 3.196202 1.963554 2.371437 2.441952 15 H 3.510388 4.071593 2.441952 2.554393 2.647649 16 H 2.806517 2.940208 2.371437 3.120237 2.554392 6 7 8 9 10 6 C 0.000000 7 H 1.089890 0.000000 8 H 1.088574 1.811240 0.000000 9 C 2.676396 3.512245 2.807625 0.000000 10 H 3.198900 4.073868 2.941738 1.090505 0.000000 11 C 1.969133 2.446654 2.374458 1.407278 2.143354 12 H 2.374458 2.556841 3.121240 2.145411 3.084675 13 H 2.446654 2.652378 2.556841 2.149733 2.458728 14 C 3.131388 4.053304 3.458761 1.408081 2.143978 15 H 4.053742 5.043043 4.205220 2.149907 2.458933 16 H 3.459501 4.205283 4.061489 2.145567 3.084720 11 12 13 14 15 11 C 0.000000 12 H 1.088574 0.000000 13 H 1.089890 1.811240 0.000000 14 C 2.437026 2.742280 3.412598 0.000000 15 H 3.412160 3.798919 4.290655 1.089921 0.000000 16 H 2.742160 2.599363 3.799191 1.088632 1.810831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431732 0.000039 -0.260013 2 1 0 -1.823766 0.000345 -1.277613 3 6 0 -0.948307 1.218487 0.254165 4 1 0 -0.813308 1.299488 1.331352 5 1 0 -1.310006 2.145381 -0.190773 6 6 0 -0.951152 -1.218537 0.254326 7 1 0 -1.312320 -2.145274 -0.191295 8 1 0 -0.814487 -1.299874 1.331220 9 6 0 1.431732 0.000040 0.260013 10 1 0 1.823766 0.000345 1.277613 11 6 0 0.951152 -1.218537 -0.254326 12 1 0 0.814487 -1.299874 -1.331220 13 1 0 1.312320 -2.145274 0.191295 14 6 0 0.948307 1.218487 -0.254165 15 1 0 1.310006 2.145381 0.190773 16 1 0 0.813308 1.299488 -1.331352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154921 4.0722061 2.4598866 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6444121199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556932715 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022644 -0.000248634 0.000029834 2 1 -0.000011176 0.000002711 -0.000006295 3 6 0.000339590 0.000109070 -0.000039559 4 1 -0.000043360 0.000008468 0.000014675 5 1 -0.000026831 -0.000002158 0.000003234 6 6 -0.000391340 0.000133747 -0.000004293 7 1 0.000024962 0.000004110 -0.000019583 8 1 0.000059459 -0.000007315 -0.000014390 9 6 -0.000022642 -0.000248638 -0.000029832 10 1 0.000011176 0.000002712 0.000006294 11 6 0.000391339 0.000133747 0.000004290 12 1 -0.000059457 -0.000007313 0.000014390 13 1 -0.000024964 0.000004111 0.000019585 14 6 -0.000339591 0.000109074 0.000039558 15 1 0.000026828 -0.000002158 -0.000003233 16 1 0.000043362 0.000008466 -0.000014676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391340 RMS 0.000124324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209875 RMS 0.000047002 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.02D-06 DEPred=-5.44D-07 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-03 DXNew= 7.4033D-01 1.7071D-02 Trust test= 1.87D+00 RLast= 5.69D-03 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.91001 0.00007 0.00802 0.01155 0.01830 Eigenvalues --- 0.02324 0.03475 0.04290 0.04746 0.05824 Eigenvalues --- 0.05843 0.06124 0.06279 0.06905 0.07106 Eigenvalues --- 0.07504 0.07722 0.08059 0.08082 0.08364 Eigenvalues --- 0.08982 0.09477 0.11795 0.13640 0.14321 Eigenvalues --- 0.14660 0.17097 0.22097 0.31388 0.36350 Eigenvalues --- 0.36476 0.36482 0.36485 0.36498 0.36633 Eigenvalues --- 0.36676 0.36697 0.36700 0.38469 0.43305 Eigenvalues --- 0.47454 0.48463 Eigenvalue 2 is 6.95D-05 Eigenvector: R6 D42 D4 D39 D1 1 0.50998 0.28051 0.28051 0.22977 0.22977 D11 D35 D36 D10 D12 1 -0.19327 -0.19326 -0.17741 -0.17740 -0.15833 Use linear search instead of GDIIS. RFO step: Lambda=-9.10012709D-01 EMin=-9.10012583D-01 I= 1 Eig= -9.10D-01 Dot1= -2.05D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.05D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.49D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.440) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05337038 RMS(Int)= 0.00739610 Iteration 2 RMS(Cart)= 0.00935691 RMS(Int)= 0.00122743 Iteration 3 RMS(Cart)= 0.00003472 RMS(Int)= 0.00122716 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00001 0.00000 0.03741 0.03741 2.09816 R2 2.66089 0.00013 0.00000 0.03659 0.03722 2.69811 R3 2.65937 -0.00015 0.00000 -0.19981 -0.20035 2.45902 R4 2.05722 0.00001 0.00000 0.04742 0.04742 2.10464 R5 2.05965 0.00001 0.00000 0.04830 0.04830 2.10795 R6 3.71058 -0.00019 0.00000 -0.25882 -0.25739 3.45319 R7 2.05959 0.00000 0.00000 0.04063 0.04063 2.10022 R8 2.05711 -0.00001 0.00000 0.03301 0.03301 2.09012 R9 3.72112 0.00021 0.00000 0.21757 0.21612 3.93724 R10 2.06076 0.00001 0.00000 0.03740 0.03740 2.09816 R11 2.65937 -0.00015 0.00000 -0.19979 -0.20033 2.45904 R12 2.66089 0.00013 0.00000 0.03660 0.03723 2.69812 R13 2.05711 -0.00001 0.00000 0.03302 0.03302 2.09012 R14 2.05959 0.00000 0.00000 0.04064 0.04064 2.10023 R15 2.05965 0.00001 0.00000 0.04830 0.04830 2.10796 R16 2.05722 0.00001 0.00000 0.04743 0.04743 2.10464 A1 2.05322 -0.00001 0.00000 -0.03843 -0.03834 2.01488 A2 2.05337 0.00001 0.00000 -0.01924 -0.01895 2.03442 A3 2.09277 0.00000 0.00000 0.07437 0.07319 2.16596 A4 2.05814 -0.00003 0.00000 -0.04530 -0.04617 2.01198 A5 2.06336 0.00000 0.00000 0.01752 0.01646 2.07982 A6 1.81016 0.00002 0.00000 -0.00856 -0.00444 1.80572 A7 1.96255 0.00000 0.00000 -0.00936 -0.00998 1.95258 A8 1.70760 0.00003 0.00000 0.03655 0.03542 1.74303 A9 1.78735 0.00000 0.00000 0.02971 0.02768 1.81502 A10 2.06427 0.00000 0.00000 0.03062 0.03155 2.09582 A11 2.05911 0.00003 0.00000 0.01894 0.01416 2.07327 A12 1.80853 -0.00002 0.00000 -0.06785 -0.06859 1.73993 A13 1.96335 0.00001 0.00000 0.00221 0.00215 1.96550 A14 1.78699 0.00001 0.00000 0.04574 0.04661 1.83360 A15 1.70546 -0.00006 0.00000 -0.05757 -0.05707 1.64839 A16 2.05337 0.00001 0.00000 -0.01925 -0.01895 2.03442 A17 2.05322 -0.00001 0.00000 -0.03842 -0.03834 2.01488 A18 2.09277 0.00000 0.00000 0.07437 0.07319 2.16596 A19 1.80853 -0.00002 0.00000 -0.06786 -0.06860 1.73992 A20 1.70546 -0.00006 0.00000 -0.05758 -0.05707 1.64839 A21 1.78699 0.00001 0.00000 0.04576 0.04662 1.83362 A22 2.05911 0.00003 0.00000 0.01894 0.01416 2.07327 A23 2.06427 0.00000 0.00000 0.03062 0.03155 2.09582 A24 1.96335 0.00001 0.00000 0.00220 0.00214 1.96549 A25 1.81016 0.00002 0.00000 -0.00856 -0.00444 1.80571 A26 1.78735 0.00000 0.00000 0.02972 0.02769 1.81503 A27 1.70760 0.00003 0.00000 0.03655 0.03542 1.74302 A28 2.06336 0.00000 0.00000 0.01751 0.01646 2.07982 A29 2.05814 -0.00003 0.00000 -0.04530 -0.04616 2.01198 A30 1.96255 0.00000 0.00000 -0.00937 -0.00998 1.95257 D1 2.85425 -0.00002 0.00000 0.01162 0.01123 2.86548 D2 0.39696 0.00003 0.00000 0.07089 0.07149 0.46845 D3 -1.56577 0.00002 0.00000 0.03153 0.03185 -1.53392 D4 -0.72549 -0.00002 0.00000 0.04736 0.04714 -0.67835 D5 3.10041 0.00003 0.00000 0.10664 0.10740 -3.07538 D6 1.13767 0.00002 0.00000 0.06728 0.06776 1.20543 D7 -0.39435 0.00003 0.00000 -0.00143 -0.00077 -0.39512 D8 -2.85596 -0.00003 0.00000 -0.08048 -0.08081 -2.93677 D9 1.56728 0.00003 0.00000 0.02359 0.02373 1.59101 D10 -3.09776 0.00003 0.00000 -0.03247 -0.03263 -3.13039 D11 0.72382 -0.00003 0.00000 -0.11152 -0.11268 0.61114 D12 -1.13614 0.00004 0.00000 -0.00745 -0.00813 -1.14427 D13 -0.94374 0.00002 0.00000 0.05897 0.05931 -0.88443 D14 -3.09941 0.00002 0.00000 0.03008 0.03028 -3.06913 D15 1.17411 0.00001 0.00000 0.02113 0.02125 1.19536 D16 1.17411 0.00001 0.00000 0.02113 0.02125 1.19535 D17 -0.98157 0.00001 0.00000 -0.00776 -0.00778 -0.98934 D18 -2.99123 0.00000 0.00000 -0.01671 -0.01681 -3.00805 D19 -3.09941 0.00002 0.00000 0.03008 0.03029 -3.06913 D20 1.02810 0.00001 0.00000 0.00119 0.00126 1.02936 D21 -0.98157 0.00001 0.00000 -0.00776 -0.00777 -0.98934 D22 0.94264 0.00001 0.00000 -0.03671 -0.03524 0.90740 D23 -1.17495 0.00000 0.00000 -0.01519 -0.01588 -1.19083 D24 3.09848 0.00001 0.00000 -0.01145 -0.01071 3.08776 D25 3.09848 0.00001 0.00000 -0.01145 -0.01072 3.08776 D26 0.98089 0.00000 0.00000 0.01007 0.00865 0.98953 D27 -1.02888 0.00001 0.00000 0.01381 0.01381 -1.01507 D28 -1.17495 0.00000 0.00000 -0.01519 -0.01588 -1.19083 D29 2.99065 -0.00001 0.00000 0.00633 0.00348 2.99413 D30 0.98089 0.00000 0.00000 0.01007 0.00865 0.98953 D31 1.56728 0.00003 0.00000 0.02360 0.02374 1.59101 D32 -2.85596 -0.00003 0.00000 -0.08048 -0.08081 -2.93677 D33 -0.39435 0.00003 0.00000 -0.00144 -0.00077 -0.39513 D34 -1.13614 0.00004 0.00000 -0.00744 -0.00812 -1.14426 D35 0.72382 -0.00003 0.00000 -0.11152 -0.11267 0.61114 D36 -3.09776 0.00003 0.00000 -0.03248 -0.03264 -3.13040 D37 -1.56577 0.00002 0.00000 0.03153 0.03185 -1.53392 D38 0.39696 0.00003 0.00000 0.07090 0.07150 0.46846 D39 2.85425 -0.00002 0.00000 0.01162 0.01124 2.86549 D40 1.13767 0.00002 0.00000 0.06727 0.06775 1.20543 D41 3.10041 0.00003 0.00000 0.10664 0.10740 -3.07537 D42 -0.72549 -0.00002 0.00000 0.04736 0.04714 -0.67835 Item Value Threshold Converged? Maximum Force 0.000210 0.000015 NO RMS Force 0.000047 0.000010 NO Maximum Displacement 0.199699 0.000060 NO RMS Displacement 0.058385 0.000040 NO Predicted change in Energy=-1.637137D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358402 -0.038003 -0.245755 2 1 0 -1.722068 -0.036301 -1.294808 3 6 0 -0.881539 1.216988 0.240201 4 1 0 -0.777879 1.290199 1.346674 5 1 0 -1.281856 2.159142 -0.202955 6 6 0 -1.011774 -1.190924 0.248102 7 1 0 -1.416425 -2.128869 -0.189739 8 1 0 -0.833135 -1.272153 1.336598 9 6 0 1.358403 -0.038000 0.245757 10 1 0 1.722071 -0.036302 1.294806 11 6 0 1.011775 -1.190933 -0.248101 12 1 0 0.833133 -1.272167 -1.336599 13 1 0 1.416438 -2.128879 0.189738 14 6 0 0.881534 1.216995 -0.240199 15 1 0 1.281858 2.159151 0.202954 16 1 0 0.777863 1.290211 -1.346673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110301 0.000000 3 C 1.427779 2.152551 0.000000 4 H 2.153360 3.102986 1.113727 0.000000 5 H 2.198895 2.491164 1.115479 1.846729 0.000000 6 C 1.301258 2.053836 2.411444 2.723515 3.391067 7 H 2.092421 2.386092 3.415511 3.802411 4.290143 8 H 2.074337 3.040038 2.720340 2.562967 3.787527 9 C 2.760908 3.444219 2.567561 2.745875 3.464065 10 H 3.444219 4.309083 3.075990 2.830555 4.010840 11 C 2.635714 3.146850 3.101800 3.449954 4.060269 12 H 2.741518 2.838690 3.409148 4.044877 4.187148 13 H 3.501593 4.053761 4.059319 4.224171 5.081547 14 C 2.567560 3.075987 1.827351 2.297210 2.359933 15 H 3.464072 4.010844 2.359946 2.511113 2.595648 16 H 2.745870 2.830544 2.297205 3.110378 2.511091 6 7 8 9 10 6 C 0.000000 7 H 1.111390 0.000000 8 H 1.106044 1.844965 0.000000 9 C 2.635712 3.501580 2.741515 0.000000 10 H 3.146848 4.053747 2.838688 1.110298 0.000000 11 C 2.083499 2.603706 2.433426 1.301269 2.053839 12 H 2.433425 2.666409 3.149989 2.074350 3.040043 13 H 2.603725 2.858167 2.666430 2.092434 2.386098 14 C 3.101794 4.059306 3.409140 1.427785 2.152555 15 H 4.060269 5.081540 4.187145 2.198900 2.491172 16 H 3.449948 4.224157 4.044869 2.153370 3.102995 11 12 13 14 15 11 C 0.000000 12 H 1.106046 0.000000 13 H 1.111395 1.844967 0.000000 14 C 2.411460 2.720361 3.415529 0.000000 15 H 3.391085 3.787548 4.290161 1.115482 0.000000 16 H 2.723536 2.562994 3.802435 1.113730 1.846730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034726 -1.356528 -0.255985 2 1 0 0.032845 -1.712278 -1.307749 3 6 0 -1.220026 -0.882708 0.233550 4 1 0 -1.293189 -0.787351 1.340773 5 1 0 -2.162380 -1.279198 -0.212611 6 6 0 1.187820 -1.014215 0.240471 7 1 0 2.125562 -1.416028 -0.200407 8 1 0 1.269134 -0.843824 1.330282 9 6 0 0.036093 1.356495 0.255986 10 1 0 0.034574 1.712248 1.307746 11 6 0 1.188853 1.013016 -0.240470 12 1 0 1.270002 0.842540 -1.330282 13 1 0 2.127001 1.413895 0.200407 14 6 0 -1.219140 0.883935 -0.233550 15 1 0 -2.161096 1.281384 0.212607 16 1 0 -1.292404 0.788643 -1.340775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6013286 4.2626362 2.5489598 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1247781834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707269 -0.004763 0.004766 -0.706912 Ang= -89.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.542575031 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042430798 0.065384477 -0.055844492 2 1 0.001169816 0.002064677 0.009789450 3 6 0.024590945 0.017591956 0.012088957 4 1 -0.006158569 0.001334657 -0.012925725 5 1 0.002883606 -0.015151186 0.006414113 6 6 -0.012379768 -0.079801165 0.050584094 7 1 0.010076419 0.010713009 0.003310028 8 1 0.001840078 -0.002135881 -0.010947950 9 6 0.042425650 0.065373807 0.055834710 10 1 -0.001169152 0.002065281 -0.009788035 11 6 0.012384071 -0.079789200 -0.050578934 12 1 -0.001839735 -0.002135185 0.010949296 13 1 -0.010077766 0.010715323 -0.003310220 14 6 -0.024589202 0.017588342 -0.012088512 15 1 -0.002884968 -0.015152688 -0.006414117 16 1 0.006159372 0.001333776 0.012927336 ------------------------------------------------------------------- Cartesian Forces: Max 0.079801165 RMS 0.029064841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082346730 RMS 0.014086193 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99038. Iteration 1 RMS(Cart)= 0.05298342 RMS(Int)= 0.00672741 Iteration 2 RMS(Cart)= 0.00888680 RMS(Int)= 0.00002495 Iteration 3 RMS(Cart)= 0.00002872 RMS(Int)= 0.00001167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09816 -0.00963 -0.03705 0.00000 -0.03705 2.06112 R2 2.69811 0.01321 -0.03687 0.00000 -0.03687 2.66124 R3 2.45902 0.08235 0.19842 0.00000 0.19843 2.65745 R4 2.10464 -0.01333 -0.04697 0.00000 -0.04697 2.05767 R5 2.10795 -0.01638 -0.04783 0.00000 -0.04783 2.06012 R6 3.45319 -0.00592 0.25491 0.00000 0.25490 3.70809 R7 2.10022 -0.01401 -0.04024 0.00000 -0.04024 2.05998 R8 2.09012 -0.01032 -0.03270 0.00000 -0.03270 2.05743 R9 3.93724 0.02618 -0.21404 0.00000 -0.21403 3.72321 R10 2.09816 -0.00963 -0.03704 0.00000 -0.03704 2.06112 R11 2.45904 0.08233 0.19840 0.00000 0.19841 2.65745 R12 2.69812 0.01321 -0.03688 0.00000 -0.03688 2.66124 R13 2.09012 -0.01032 -0.03270 0.00000 -0.03270 2.05743 R14 2.10023 -0.01402 -0.04025 0.00000 -0.04025 2.05998 R15 2.10796 -0.01638 -0.04784 0.00000 -0.04784 2.06012 R16 2.10464 -0.01333 -0.04697 0.00000 -0.04697 2.05767 A1 2.01488 0.00198 0.03798 0.00000 0.03798 2.05285 A2 2.03442 0.00411 0.01876 0.00000 0.01876 2.05318 A3 2.16596 -0.00699 -0.07248 0.00000 -0.07247 2.09348 A4 2.01198 0.00295 0.04572 0.00000 0.04573 2.05771 A5 2.07982 -0.00886 -0.01630 0.00000 -0.01629 2.06353 A6 1.80572 0.00963 0.00440 0.00000 0.00436 1.81008 A7 1.95258 0.00010 0.00988 0.00000 0.00989 1.96246 A8 1.74303 -0.00251 -0.03508 0.00000 -0.03507 1.70795 A9 1.81502 0.00103 -0.02741 0.00000 -0.02739 1.78763 A10 2.09582 0.00224 -0.03125 0.00000 -0.03126 2.06456 A11 2.07327 0.00278 -0.01402 0.00000 -0.01398 2.05929 A12 1.73993 -0.00491 0.06793 0.00000 0.06794 1.80787 A13 1.96550 -0.00086 -0.00213 0.00000 -0.00213 1.96337 A14 1.83360 -0.00231 -0.04616 0.00000 -0.04617 1.78743 A15 1.64839 0.00013 0.05652 0.00000 0.05652 1.70491 A16 2.03442 0.00411 0.01877 0.00000 0.01877 2.05318 A17 2.01488 0.00198 0.03797 0.00000 0.03797 2.05285 A18 2.16596 -0.00699 -0.07249 0.00000 -0.07248 2.09348 A19 1.73992 -0.00491 0.06794 0.00000 0.06795 1.80787 A20 1.64839 0.00013 0.05652 0.00000 0.05652 1.70491 A21 1.83362 -0.00231 -0.04618 0.00000 -0.04618 1.78743 A22 2.07327 0.00278 -0.01403 0.00000 -0.01398 2.05929 A23 2.09582 0.00224 -0.03124 0.00000 -0.03125 2.06456 A24 1.96549 -0.00086 -0.00212 0.00000 -0.00212 1.96337 A25 1.80571 0.00963 0.00440 0.00000 0.00436 1.81008 A26 1.81503 0.00103 -0.02742 0.00000 -0.02740 1.78763 A27 1.74302 -0.00251 -0.03507 0.00000 -0.03506 1.70795 A28 2.07982 -0.00886 -0.01630 0.00000 -0.01629 2.06353 A29 2.01198 0.00295 0.04572 0.00000 0.04573 2.05771 A30 1.95257 0.00010 0.00989 0.00000 0.00989 1.96246 D1 2.86548 -0.00596 -0.01112 0.00000 -0.01112 2.85436 D2 0.46845 0.00147 -0.07080 0.00000 -0.07081 0.39764 D3 -1.53392 -0.00219 -0.03155 0.00000 -0.03155 -1.56547 D4 -0.67835 -0.00740 -0.04668 0.00000 -0.04668 -0.72503 D5 -3.07538 0.00003 -0.10636 0.00000 -0.10637 3.10143 D6 1.20543 -0.00363 -0.06711 0.00000 -0.06711 1.13832 D7 -0.39512 0.00307 0.00076 0.00000 0.00075 -0.39437 D8 -2.93677 -0.00425 0.08004 0.00000 0.08004 -2.85673 D9 1.59101 -0.00227 -0.02350 0.00000 -0.02350 1.56750 D10 -3.13039 0.00501 0.03232 0.00000 0.03232 -3.09808 D11 0.61114 -0.00231 0.11159 0.00000 0.11161 0.72275 D12 -1.14427 -0.00034 0.00806 0.00000 0.00806 -1.13621 D13 -0.88443 -0.00992 -0.05874 0.00000 -0.05874 -0.94317 D14 -3.06913 -0.00493 -0.02999 0.00000 -0.02999 -3.09912 D15 1.19536 -0.00446 -0.02105 0.00000 -0.02105 1.17431 D16 1.19535 -0.00446 -0.02104 0.00000 -0.02104 1.17431 D17 -0.98934 0.00053 0.00770 0.00000 0.00770 -0.98164 D18 -3.00805 0.00100 0.01665 0.00000 0.01665 -2.99140 D19 -3.06913 -0.00493 -0.02999 0.00000 -0.03000 -3.09912 D20 1.02936 0.00006 -0.00125 0.00000 -0.00125 1.02811 D21 -0.98934 0.00053 0.00770 0.00000 0.00770 -0.98164 D22 0.90740 0.00142 0.03490 0.00000 0.03489 0.94229 D23 -1.19083 -0.00055 0.01573 0.00000 0.01573 -1.17509 D24 3.08776 0.00079 0.01061 0.00000 0.01060 3.09837 D25 3.08776 0.00079 0.01061 0.00000 0.01061 3.09837 D26 0.98953 -0.00118 -0.00856 0.00000 -0.00855 0.98098 D27 -1.01507 0.00017 -0.01368 0.00000 -0.01368 -1.02874 D28 -1.19083 -0.00055 0.01573 0.00000 0.01573 -1.17509 D29 2.99413 -0.00252 -0.00345 0.00000 -0.00342 2.99071 D30 0.98953 -0.00118 -0.00856 0.00000 -0.00855 0.98098 D31 1.59101 -0.00227 -0.02351 0.00000 -0.02351 1.56750 D32 -2.93677 -0.00425 0.08003 0.00000 0.08004 -2.85673 D33 -0.39513 0.00307 0.00077 0.00000 0.00076 -0.39437 D34 -1.14426 -0.00034 0.00805 0.00000 0.00805 -1.13621 D35 0.61114 -0.00231 0.11159 0.00000 0.11160 0.72275 D36 -3.13040 0.00501 0.03232 0.00000 0.03232 -3.09808 D37 -1.53392 -0.00219 -0.03154 0.00000 -0.03155 -1.56547 D38 0.46846 0.00147 -0.07081 0.00000 -0.07082 0.39764 D39 2.86549 -0.00596 -0.01113 0.00000 -0.01113 2.85436 D40 1.20543 -0.00363 -0.06710 0.00000 -0.06711 1.13832 D41 -3.07537 0.00003 -0.10637 0.00000 -0.10638 3.10143 D42 -0.67835 -0.00740 -0.04669 0.00000 -0.04668 -0.72503 Item Value Threshold Converged? Maximum Force 0.082347 0.000015 NO RMS Force 0.014086 0.000010 NO Maximum Displacement 0.197859 0.000060 NO RMS Displacement 0.057819 0.000040 NO Predicted change in Energy=-2.194666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428848 -0.000309 -0.271358 2 1 0 -1.812438 0.000011 -1.292374 3 6 0 -0.949667 1.218500 0.246432 4 1 0 -0.823609 1.299429 1.324951 5 1 0 -1.308176 2.145542 -0.201373 6 6 0 -0.953743 -1.218307 0.246645 7 1 0 -1.311732 -2.145165 -0.201785 8 1 0 -0.825308 -1.299630 1.324723 9 6 0 1.428848 -0.000307 0.271358 10 1 0 1.812438 0.000014 1.292374 11 6 0 0.953745 -1.218306 -0.246645 12 1 0 0.825310 -1.299629 -1.324723 13 1 0 1.311735 -2.145163 0.201785 14 6 0 0.949665 1.218502 -0.246431 15 1 0 1.308173 2.145544 0.201373 16 1 0 0.823607 1.299430 -1.324951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090695 0.000000 3 C 1.408267 2.144065 0.000000 4 H 2.145655 3.084909 1.088873 0.000000 5 H 2.150380 2.459241 1.090167 1.811181 0.000000 6 C 1.406261 2.142484 2.436810 2.742020 3.412011 7 H 2.149177 2.458021 3.412657 3.799265 4.290708 8 H 2.144754 3.084265 2.742108 2.599059 3.798860 9 C 2.908775 3.598777 2.672723 2.805876 3.509907 10 H 3.598777 4.452039 3.194985 2.939096 4.070971 11 C 2.675981 3.198377 3.131153 3.459464 4.053863 12 H 2.806962 2.940718 3.458329 4.061380 4.205101 13 H 3.512130 4.073665 4.053413 4.205521 5.043473 14 C 2.672722 3.194985 1.962237 2.370716 2.441164 15 H 3.509907 4.070971 2.441164 2.553984 2.647166 16 H 2.805875 2.939096 2.370716 3.120145 2.553984 6 7 8 9 10 6 C 0.000000 7 H 1.090097 0.000000 8 H 1.088742 1.811564 0.000000 9 C 2.675981 3.512130 2.806962 0.000000 10 H 3.198377 4.073665 2.940718 1.090695 0.000000 11 C 1.970240 2.448156 2.375045 1.406261 2.142484 12 H 2.375045 2.557903 3.121554 2.144754 3.084265 13 H 2.448156 2.654327 2.557903 2.149177 2.458021 14 C 3.131153 4.053413 3.458329 1.408267 2.144065 15 H 4.053863 5.043473 4.205101 2.150380 2.459241 16 H 3.459464 4.205521 4.061380 2.145655 3.084909 11 12 13 14 15 11 C 0.000000 12 H 1.088742 0.000000 13 H 1.090097 1.811564 0.000000 14 C 2.436811 2.742108 3.412657 0.000000 15 H 3.412011 3.798860 4.290708 1.090167 0.000000 16 H 2.742020 2.599059 3.799265 1.088873 1.811181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430959 -0.000287 -0.259999 2 1 0 -1.822647 0.000033 -1.277937 3 6 0 -0.947679 1.218522 0.253967 4 1 0 -0.813058 1.299450 1.331452 5 1 0 -1.309734 2.145563 -0.190975 6 6 0 -0.951754 -1.218285 0.254214 7 1 0 -1.313294 -2.145143 -0.191359 8 1 0 -0.814759 -1.299608 1.331237 9 6 0 1.430959 -0.000286 0.259999 10 1 0 1.822647 0.000034 1.277937 11 6 0 0.951755 -1.218285 -0.254214 12 1 0 0.814760 -1.299608 -1.331237 13 1 0 1.313296 -2.145142 0.191359 14 6 0 0.947678 1.218522 -0.253967 15 1 0 1.309732 2.145565 0.190975 16 1 0 0.813057 1.299451 -1.331452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161085 4.0741789 2.4607551 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6746611756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707269 0.004716 -0.004719 0.706913 Ang= 89.97 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556933650 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372520 0.000132851 -0.000396816 2 1 0.000008755 0.000019031 0.000098510 3 6 0.000600361 0.000279877 0.000085668 4 1 -0.000113917 0.000022978 -0.000122195 5 1 0.000008219 -0.000160146 0.000068399 6 6 -0.000543643 -0.000393793 0.000371870 7 1 0.000124552 0.000120449 0.000015092 8 1 0.000084264 -0.000021251 -0.000130676 9 6 0.000372478 0.000132804 0.000396747 10 1 -0.000008746 0.000019037 -0.000098496 11 6 0.000543677 -0.000393725 -0.000371848 12 1 -0.000084259 -0.000021243 0.000130690 13 1 -0.000124569 0.000120475 -0.000015094 14 6 -0.000600344 0.000279852 -0.000085662 15 1 -0.000008233 -0.000160164 -0.000068401 16 1 0.000113927 0.000022968 0.000122212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600361 RMS 0.000247712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452295 RMS 0.000107026 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 9 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00806 0.00969 0.01705 0.02323 Eigenvalues --- 0.02430 0.03474 0.04290 0.05803 0.05823 Eigenvalues --- 0.05920 0.06281 0.06440 0.06908 0.07102 Eigenvalues --- 0.07552 0.08049 0.08056 0.08080 0.08922 Eigenvalues --- 0.08986 0.09477 0.11793 0.14325 0.14555 Eigenvalues --- 0.15616 0.17099 0.22096 0.36309 0.36461 Eigenvalues --- 0.36482 0.36485 0.36498 0.36611 0.36663 Eigenvalues --- 0.36697 0.36700 0.38875 0.42665 0.43300 Eigenvalues --- 0.47454 0.69516 RFO step: Lambda=-3.11177256D-04 EMin= 7.45910092D-06 Quartic linear search produced a step of -0.05650. Maximum step size ( 0.440) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03347271 RMS(Int)= 0.01689534 Iteration 2 RMS(Cart)= 0.02308248 RMS(Int)= 0.00103414 Iteration 3 RMS(Cart)= 0.00011022 RMS(Int)= 0.00103205 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06112 -0.00010 -0.00002 0.01054 0.01052 2.07163 R2 2.66124 0.00024 -0.00002 0.05302 0.05324 2.71448 R3 2.65745 0.00037 0.00011 -0.08602 -0.08616 2.57129 R4 2.05767 -0.00013 -0.00003 0.01816 0.01814 2.07581 R5 2.06012 -0.00017 -0.00003 0.01862 0.01860 2.07871 R6 3.70809 -0.00026 0.00014 -0.36327 -0.36327 3.34482 R7 2.05998 -0.00015 -0.00002 0.01373 0.01370 2.07369 R8 2.05743 -0.00012 -0.00002 0.00916 0.00914 2.06657 R9 3.72321 0.00045 -0.00012 0.11795 0.11796 3.84117 R10 2.06112 -0.00010 -0.00002 0.01053 0.01051 2.07163 R11 2.65745 0.00037 0.00011 -0.08602 -0.08616 2.57129 R12 2.66124 0.00024 -0.00002 0.05303 0.05324 2.71448 R13 2.05743 -0.00012 -0.00002 0.00916 0.00914 2.06657 R14 2.05998 -0.00015 -0.00002 0.01373 0.01371 2.07369 R15 2.06012 -0.00017 -0.00003 0.01862 0.01860 2.07872 R16 2.05767 -0.00013 -0.00003 0.01817 0.01814 2.07581 A1 2.05285 0.00001 0.00002 -0.01317 -0.01293 2.03993 A2 2.05318 0.00005 0.00001 -0.00131 -0.00140 2.05178 A3 2.09348 -0.00007 -0.00004 0.01356 0.01337 2.10685 A4 2.05771 0.00000 0.00002 -0.03259 -0.03662 2.02109 A5 2.06353 -0.00007 -0.00001 -0.02587 -0.02797 2.03556 A6 1.81008 0.00011 0.00000 0.05217 0.05201 1.86208 A7 1.96246 0.00000 0.00001 -0.02609 -0.02881 1.93366 A8 1.70795 0.00002 -0.00002 0.07084 0.07105 1.77901 A9 1.78763 -0.00001 -0.00002 0.00717 0.00828 1.79591 A10 2.06456 0.00001 -0.00002 0.00504 0.00513 2.06969 A11 2.05929 0.00007 -0.00001 0.02081 0.02018 2.07947 A12 1.80787 -0.00005 0.00004 -0.01746 -0.01788 1.79000 A13 1.96337 0.00000 0.00000 0.00057 0.00023 1.96360 A14 1.78743 -0.00001 -0.00002 0.00258 0.00258 1.79002 A15 1.70491 -0.00007 0.00003 -0.02620 -0.02554 1.67937 A16 2.05318 0.00005 0.00001 -0.00131 -0.00140 2.05178 A17 2.05285 0.00001 0.00002 -0.01317 -0.01292 2.03993 A18 2.09348 -0.00007 -0.00004 0.01356 0.01337 2.10685 A19 1.80787 -0.00005 0.00004 -0.01747 -0.01788 1.79000 A20 1.70491 -0.00007 0.00003 -0.02620 -0.02554 1.67937 A21 1.78743 -0.00001 -0.00002 0.00258 0.00258 1.79002 A22 2.05929 0.00007 -0.00001 0.02081 0.02019 2.07948 A23 2.06456 0.00001 -0.00002 0.00504 0.00513 2.06969 A24 1.96337 0.00000 0.00000 0.00057 0.00023 1.96360 A25 1.81008 0.00011 0.00000 0.05217 0.05200 1.86208 A26 1.78763 -0.00001 -0.00002 0.00717 0.00827 1.79591 A27 1.70795 0.00002 -0.00002 0.07085 0.07105 1.77901 A28 2.06353 -0.00007 -0.00001 -0.02587 -0.02797 2.03556 A29 2.05771 0.00000 0.00002 -0.03258 -0.03661 2.02109 A30 1.96246 0.00000 0.00001 -0.02609 -0.02881 1.93366 D1 2.85436 -0.00008 -0.00001 -0.11210 -0.11061 2.74375 D2 0.39764 0.00004 -0.00004 0.02430 0.02288 0.42053 D3 -1.56547 0.00001 -0.00002 -0.00755 -0.00836 -1.57383 D4 -0.72503 -0.00009 -0.00003 -0.11485 -0.11353 -0.83856 D5 3.10143 0.00003 -0.00006 0.02154 0.01996 3.12140 D6 1.13832 0.00000 -0.00004 -0.01031 -0.01128 1.12704 D7 -0.39437 0.00006 0.00000 0.07486 0.07487 -0.31950 D8 -2.85673 -0.00006 0.00004 0.03462 0.03422 -2.82251 D9 1.56750 0.00002 -0.00001 0.06858 0.06831 1.63582 D10 -3.09808 0.00009 0.00002 0.08052 0.08059 -3.01748 D11 0.72275 -0.00004 0.00006 0.04028 0.03995 0.76269 D12 -1.13621 0.00005 0.00000 0.07424 0.07404 -1.06217 D13 -0.94317 -0.00006 -0.00003 0.02415 0.02207 -0.92110 D14 -3.09912 -0.00002 -0.00002 0.02761 0.02643 -3.07270 D15 1.17431 -0.00002 -0.00001 0.03148 0.03133 1.20564 D16 1.17431 -0.00002 -0.00001 0.03148 0.03133 1.20564 D17 -0.98164 0.00001 0.00000 0.03494 0.03569 -0.94596 D18 -2.99140 0.00001 0.00001 0.03880 0.04059 -2.95081 D19 -3.09912 -0.00002 -0.00002 0.02761 0.02642 -3.07270 D20 1.02811 0.00001 0.00000 0.03107 0.03078 1.05890 D21 -0.98164 0.00001 0.00000 0.03494 0.03568 -0.94596 D22 0.94229 0.00004 0.00002 -0.03945 -0.03950 0.90279 D23 -1.17509 0.00000 0.00001 -0.04690 -0.04705 -1.22214 D24 3.09837 0.00002 0.00001 -0.04013 -0.04022 3.05815 D25 3.09837 0.00002 0.00001 -0.04013 -0.04021 3.05815 D26 0.98098 -0.00001 -0.00001 -0.04757 -0.04776 0.93323 D27 -1.02874 0.00001 -0.00001 -0.04080 -0.04093 -1.06967 D28 -1.17509 0.00000 0.00001 -0.04690 -0.04704 -1.22214 D29 2.99071 -0.00003 0.00000 -0.05435 -0.05459 2.93612 D30 0.98098 -0.00001 -0.00001 -0.04757 -0.04776 0.93323 D31 1.56750 0.00002 -0.00001 0.06858 0.06832 1.63582 D32 -2.85673 -0.00006 0.00004 0.03462 0.03422 -2.82251 D33 -0.39437 0.00006 0.00000 0.07486 0.07487 -0.31950 D34 -1.13621 0.00005 0.00000 0.07424 0.07404 -1.06217 D35 0.72275 -0.00004 0.00006 0.04028 0.03994 0.76269 D36 -3.09808 0.00009 0.00002 0.08052 0.08059 -3.01748 D37 -1.56547 0.00001 -0.00002 -0.00755 -0.00836 -1.57383 D38 0.39764 0.00004 -0.00004 0.02429 0.02288 0.42052 D39 2.85436 -0.00008 -0.00001 -0.11210 -0.11061 2.74375 D40 1.13832 0.00000 -0.00004 -0.01031 -0.01128 1.12704 D41 3.10143 0.00003 -0.00006 0.02154 0.01996 3.12139 D42 -0.72503 -0.00009 -0.00003 -0.11485 -0.11353 -0.83856 Item Value Threshold Converged? Maximum Force 0.000452 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.179478 0.000060 NO RMS Displacement 0.044118 0.000040 NO Predicted change in Energy=-1.721136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411758 -0.014656 -0.253906 2 1 0 -1.833897 -0.004599 -1.265580 3 6 0 -0.854691 1.217912 0.229633 4 1 0 -0.796380 1.320278 1.321769 5 1 0 -1.232337 2.143360 -0.229657 6 6 0 -0.987724 -1.209741 0.239430 7 1 0 -1.348259 -2.131253 -0.234915 8 1 0 -0.848129 -1.321231 1.318319 9 6 0 1.411758 -0.014653 0.253908 10 1 0 1.833896 -0.004596 1.265580 11 6 0 0.987726 -1.209742 -0.239431 12 1 0 0.848131 -1.321234 -1.318320 13 1 0 1.348262 -2.131255 0.234916 14 6 0 0.854689 1.217916 -0.229634 15 1 0 1.232332 2.143364 0.229659 16 1 0 0.796379 1.320283 -1.321771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096260 0.000000 3 C 1.436440 2.165419 0.000000 4 H 2.154877 3.086441 1.098472 0.000000 5 H 2.165598 2.459418 1.100008 1.809543 0.000000 6 C 1.360666 2.105571 2.431315 2.758454 3.394578 7 H 2.117634 2.412628 3.417063 3.826344 4.276188 8 H 2.120544 3.062971 2.762704 2.642019 3.814084 9 C 2.868818 3.583744 2.580038 2.792533 3.447041 10 H 3.583743 4.456397 3.129890 2.945641 4.031282 11 C 2.680664 3.235260 3.083509 3.467186 4.021451 12 H 2.819081 2.988241 3.426809 4.080695 4.185325 13 H 3.512356 4.110996 4.008734 4.206402 5.014743 14 C 2.580040 3.129892 1.770002 2.267897 2.283008 15 H 3.447042 4.031283 2.283008 2.446599 2.507103 16 H 2.792537 2.945644 2.267899 3.086289 2.446601 6 7 8 9 10 6 C 0.000000 7 H 1.097349 0.000000 8 H 1.093581 1.821758 0.000000 9 C 2.680663 3.512355 2.819079 0.000000 10 H 3.235259 4.110994 2.988238 1.096259 0.000000 11 C 2.032661 2.511181 2.410265 1.360670 2.105573 12 H 2.410265 2.579540 3.135150 2.120549 3.062974 13 H 2.511182 2.737146 2.579541 2.117639 2.412631 14 C 3.083508 4.008733 3.426808 1.436441 2.165420 15 H 4.021450 5.014742 4.185322 2.165600 2.459419 16 H 3.467188 4.206403 4.080696 2.154880 3.086443 11 12 13 14 15 11 C 0.000000 12 H 1.093581 0.000000 13 H 1.097350 1.821760 0.000000 14 C 2.431320 2.762709 3.417069 0.000000 15 H 3.394584 3.814091 4.276194 1.100009 0.000000 16 H 2.758460 2.642026 3.826351 1.098473 1.809545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013221 -1.414861 -0.236004 2 1 0 0.003155 -1.849780 -1.242250 3 6 0 -1.219336 -0.851689 0.240440 4 1 0 -1.321700 -0.779547 1.331750 5 1 0 -2.144791 -1.235103 -0.214030 6 6 0 1.208315 -0.984637 0.251921 7 1 0 2.129819 -1.351170 -0.217819 8 1 0 1.319808 -0.831390 1.328956 9 6 0 0.013277 1.414860 0.236006 10 1 0 0.003228 1.849779 1.242250 11 6 0 1.208356 0.984589 -0.251922 12 1 0 1.319845 0.831337 -1.328957 13 1 0 2.129877 1.351085 0.217820 14 6 0 -1.219304 0.851737 -0.240441 15 1 0 -2.144745 1.235186 0.214032 16 1 0 -1.321673 0.779600 -1.331752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597837 4.2230560 2.5119680 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7722063670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707110 0.002250 -0.002250 -0.707096 Ang= 90.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.558197296 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011528696 0.014843901 -0.016616176 2 1 0.002415804 0.000734537 0.002349252 3 6 0.011778373 0.008764860 0.002840665 4 1 -0.002218446 0.000009151 -0.003936025 5 1 -0.001623948 -0.005025257 0.003839678 6 6 -0.017763813 -0.022819579 0.014812348 7 1 0.002505230 0.003433393 0.002133848 8 1 0.004467980 0.000059006 -0.004037725 9 6 0.011527510 0.014841800 0.016613327 10 1 -0.002415646 0.000734565 -0.002348687 11 6 0.017764641 -0.022816991 -0.014810940 12 1 -0.004467781 0.000059206 0.004038193 13 1 -0.002505422 0.003434234 -0.002134185 14 6 -0.011778182 0.008763969 -0.002840238 15 1 0.001623869 -0.005025773 -0.003839996 16 1 0.002218526 0.000008977 0.003936661 ------------------------------------------------------------------- Cartesian Forces: Max 0.022819579 RMS 0.009224817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021846249 RMS 0.004303167 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -1.26D-03 DEPred=-1.72D-04 R= 7.34D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 7.4033D-01 1.7064D+00 Trust test= 7.34D+00 RLast= 5.69D-01 DXMaxT set to 7.40D-01 ITU= 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.57473 0.00061 0.00768 0.00974 0.01453 Eigenvalues --- 0.02272 0.02321 0.03374 0.04237 0.05454 Eigenvalues --- 0.05694 0.05958 0.06271 0.06769 0.06865 Eigenvalues --- 0.07156 0.07309 0.07993 0.08078 0.08440 Eigenvalues --- 0.09106 0.09580 0.10163 0.11985 0.14378 Eigenvalues --- 0.14687 0.17280 0.18544 0.22089 0.36341 Eigenvalues --- 0.36466 0.36482 0.36485 0.36498 0.36619 Eigenvalues --- 0.36667 0.36697 0.36700 0.41704 0.43192 Eigenvalues --- 0.47454 0.51562 RFO step: Lambda=-5.77131750D-01 EMin=-5.74728721D-01 I= 1 Eig= -5.75D-01 Dot1= 2.23D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.23D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.95D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05609210 RMS(Int)= 0.00880272 Iteration 2 RMS(Cart)= 0.01141576 RMS(Int)= 0.00065182 Iteration 3 RMS(Cart)= 0.00003395 RMS(Int)= 0.00065096 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00065096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07163 -0.00309 0.00000 -0.07754 -0.07754 1.99410 R2 2.71448 0.00664 0.00000 0.07175 0.07174 2.78622 R3 2.57129 0.02185 0.00000 0.25350 0.25350 2.82478 R4 2.07581 -0.00403 0.00000 -0.09941 -0.09941 1.97640 R5 2.07871 -0.00527 0.00000 -0.11718 -0.11718 1.96153 R6 3.34482 -0.00309 0.00000 -0.02722 -0.02730 3.31752 R7 2.07369 -0.00463 0.00000 -0.10179 -0.10179 1.97189 R8 2.06657 -0.00342 0.00000 -0.08141 -0.08141 1.98516 R9 3.84117 0.01503 0.00000 0.23621 0.23629 4.07746 R10 2.07163 -0.00309 0.00000 -0.07752 -0.07752 1.99411 R11 2.57129 0.02184 0.00000 0.25346 0.25346 2.82475 R12 2.71448 0.00664 0.00000 0.07172 0.07171 2.78619 R13 2.06657 -0.00342 0.00000 -0.08142 -0.08142 1.98515 R14 2.07369 -0.00463 0.00000 -0.10181 -0.10181 1.97188 R15 2.07872 -0.00527 0.00000 -0.11719 -0.11719 1.96152 R16 2.07581 -0.00403 0.00000 -0.09942 -0.09942 1.97639 A1 2.03993 -0.00004 0.00000 0.02036 0.02069 2.06062 A2 2.05178 0.00109 0.00000 0.03153 0.03172 2.08350 A3 2.10685 -0.00104 0.00000 -0.06199 -0.06269 2.04415 A4 2.02109 -0.00033 0.00000 -0.00149 -0.00376 2.01733 A5 2.03556 -0.00299 0.00000 -0.05840 -0.05913 1.97643 A6 1.86208 0.00309 0.00000 0.06418 0.06465 1.92674 A7 1.93366 -0.00038 0.00000 -0.00566 -0.00661 1.92705 A8 1.77901 0.00005 0.00000 0.01050 0.00993 1.78894 A9 1.79591 0.00161 0.00000 0.00919 0.01020 1.80610 A10 2.06969 0.00112 0.00000 0.00229 0.00157 2.07126 A11 2.07947 0.00166 0.00000 0.03861 0.03751 2.11698 A12 1.79000 -0.00256 0.00000 -0.01319 -0.01223 1.77776 A13 1.96360 -0.00011 0.00000 0.00260 0.00135 1.96495 A14 1.79002 0.00029 0.00000 -0.02584 -0.02635 1.76367 A15 1.67937 -0.00210 0.00000 -0.03309 -0.03279 1.64658 A16 2.05178 0.00109 0.00000 0.03154 0.03172 2.08351 A17 2.03993 -0.00004 0.00000 0.02036 0.02068 2.06061 A18 2.10685 -0.00104 0.00000 -0.06199 -0.06269 2.04416 A19 1.79000 -0.00256 0.00000 -0.01317 -0.01222 1.77778 A20 1.67937 -0.00210 0.00000 -0.03309 -0.03279 1.64658 A21 1.79002 0.00029 0.00000 -0.02585 -0.02636 1.76366 A22 2.07948 0.00166 0.00000 0.03861 0.03751 2.11698 A23 2.06969 0.00112 0.00000 0.00229 0.00157 2.07126 A24 1.96360 -0.00011 0.00000 0.00260 0.00136 1.96496 A25 1.86208 0.00309 0.00000 0.06419 0.06466 1.92674 A26 1.79591 0.00161 0.00000 0.00918 0.01019 1.80609 A27 1.77901 0.00005 0.00000 0.01051 0.00994 1.78894 A28 2.03556 -0.00299 0.00000 -0.05840 -0.05913 1.97643 A29 2.02109 -0.00033 0.00000 -0.00150 -0.00377 2.01733 A30 1.93366 -0.00038 0.00000 -0.00566 -0.00660 1.92705 D1 2.74375 -0.00206 0.00000 -0.05195 -0.05169 2.69207 D2 0.42053 0.00230 0.00000 0.02484 0.02376 0.44429 D3 -1.57383 -0.00017 0.00000 0.00180 0.00243 -1.57140 D4 -0.83856 -0.00175 0.00000 -0.06799 -0.06732 -0.90589 D5 3.12140 0.00261 0.00000 0.00880 0.00812 3.12952 D6 1.12704 0.00014 0.00000 -0.01424 -0.01321 1.11383 D7 -0.31950 0.00090 0.00000 0.03948 0.03952 -0.27998 D8 -2.82251 -0.00350 0.00000 -0.03390 -0.03425 -2.85676 D9 1.63582 0.00003 0.00000 -0.00015 -0.00013 1.63568 D10 -3.01748 0.00086 0.00000 0.05856 0.05847 -2.95901 D11 0.76269 -0.00353 0.00000 -0.01482 -0.01529 0.74740 D12 -1.06217 0.00000 0.00000 0.01893 0.01882 -1.04334 D13 -0.92110 -0.00202 0.00000 -0.05685 -0.05656 -0.97766 D14 -3.07270 -0.00088 0.00000 -0.02485 -0.02502 -3.09771 D15 1.20564 -0.00103 0.00000 -0.02554 -0.02496 1.18068 D16 1.20564 -0.00103 0.00000 -0.02553 -0.02496 1.18068 D17 -0.94596 0.00011 0.00000 0.00646 0.00658 -0.93937 D18 -2.95081 -0.00004 0.00000 0.00578 0.00664 -2.94417 D19 -3.07270 -0.00088 0.00000 -0.02485 -0.02502 -3.09772 D20 1.05890 0.00027 0.00000 0.00714 0.00652 1.06542 D21 -0.94596 0.00011 0.00000 0.00646 0.00658 -0.93938 D22 0.90279 -0.00002 0.00000 0.03499 0.03443 0.93722 D23 -1.22214 -0.00041 0.00000 0.00853 0.00831 -1.21383 D24 3.05815 0.00027 0.00000 0.02134 0.02098 3.07913 D25 3.05815 0.00027 0.00000 0.02134 0.02098 3.07913 D26 0.93323 -0.00011 0.00000 -0.00512 -0.00514 0.92808 D27 -1.06967 0.00056 0.00000 0.00769 0.00752 -1.06215 D28 -1.22214 -0.00041 0.00000 0.00853 0.00831 -1.21383 D29 2.93612 -0.00079 0.00000 -0.01793 -0.01781 2.91831 D30 0.93323 -0.00011 0.00000 -0.00512 -0.00514 0.92808 D31 1.63582 0.00003 0.00000 -0.00015 -0.00014 1.63568 D32 -2.82251 -0.00350 0.00000 -0.03390 -0.03425 -2.85676 D33 -0.31950 0.00090 0.00000 0.03948 0.03952 -0.27998 D34 -1.06217 0.00000 0.00000 0.01892 0.01882 -1.04335 D35 0.76269 -0.00353 0.00000 -0.01482 -0.01529 0.74740 D36 -3.01748 0.00086 0.00000 0.05856 0.05847 -2.95901 D37 -1.57383 -0.00017 0.00000 0.00180 0.00243 -1.57140 D38 0.42052 0.00230 0.00000 0.02484 0.02376 0.44428 D39 2.74375 -0.00206 0.00000 -0.05195 -0.05169 2.69206 D40 1.12704 0.00014 0.00000 -0.01423 -0.01321 1.11383 D41 3.12139 0.00261 0.00000 0.00880 0.00812 3.12952 D42 -0.83856 -0.00175 0.00000 -0.06799 -0.06733 -0.90589 Item Value Threshold Converged? Maximum Force 0.021846 0.000015 NO RMS Force 0.004303 0.000010 NO Maximum Displacement 0.178993 0.000060 NO RMS Displacement 0.064834 0.000040 NO Predicted change in Energy=-1.259277D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506477 0.032286 -0.296923 2 1 0 -1.924083 0.058890 -1.265637 3 6 0 -0.852247 1.252413 0.210159 4 1 0 -0.828728 1.353045 1.250907 5 1 0 -1.209944 2.121941 -0.229631 6 6 0 -1.045250 -1.272915 0.267150 7 1 0 -1.367469 -2.155989 -0.185850 8 1 0 -0.864543 -1.389614 1.295389 9 6 0 1.506471 0.032289 0.296918 10 1 0 1.924082 0.058897 1.265636 11 6 0 1.045250 -1.272898 -0.267150 12 1 0 0.864545 -1.389593 -1.295385 13 1 0 1.367464 -2.155963 0.185849 14 6 0 0.852249 1.252406 -0.210160 15 1 0 1.209941 2.121928 0.229630 16 1 0 0.828736 1.353033 -1.250902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055230 0.000000 3 C 1.474402 2.179749 0.000000 4 H 2.144650 3.034408 1.045866 0.000000 5 H 2.111663 2.416502 1.037999 1.711292 0.000000 6 C 1.494811 2.212576 2.533334 2.812530 3.434962 7 H 2.195497 2.526153 3.469796 3.829860 4.281053 8 H 2.229201 3.127243 2.856254 2.743253 3.843957 9 C 3.070913 3.769747 2.657025 2.847393 3.467393 10 H 3.769752 4.606052 3.201018 3.041875 4.039071 11 C 2.866304 3.404053 3.194607 3.565370 4.075812 12 H 2.939457 3.142521 3.492024 4.107656 4.215473 13 H 3.644316 4.224532 4.067522 4.274429 5.011599 14 C 2.657030 3.201020 1.755555 2.229468 2.238104 15 H 3.467389 4.039066 2.238091 2.406317 2.463080 16 H 2.847396 3.041880 2.229468 3.001039 2.406331 6 7 8 9 10 6 C 0.000000 7 H 1.043481 0.000000 8 H 1.050499 1.741934 0.000000 9 C 2.866309 3.644332 2.939466 0.000000 10 H 3.404061 4.224552 3.142530 1.055235 0.000000 11 C 2.157699 2.570539 2.470315 1.494794 2.212567 12 H 2.470313 2.607741 3.114780 2.229180 3.127230 13 H 2.570520 2.760076 2.607724 2.195474 2.526137 14 C 3.194616 4.067542 3.492037 1.474388 2.179740 15 H 4.075814 5.011611 4.215478 2.111646 2.416486 16 H 3.565376 4.274445 4.107664 2.144630 3.034392 11 12 13 14 15 11 C 0.000000 12 H 1.050495 0.000000 13 H 1.043472 1.741925 0.000000 14 C 2.533310 2.856226 3.469763 0.000000 15 H 3.434932 3.843924 4.281015 1.037992 0.000000 16 H 2.812500 2.743220 3.829822 1.045860 1.711284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514119 -0.029848 -0.255089 2 1 0 1.958390 -0.056491 -1.211866 3 6 0 0.845993 -1.249919 0.233682 4 1 0 0.793653 -1.350545 1.273379 5 1 0 1.215658 -2.119478 -0.196033 6 6 0 1.037559 1.275394 0.295994 7 1 0 1.372274 2.158439 -0.147909 8 1 0 0.828455 1.392111 1.318834 9 6 0 -1.514119 -0.029593 0.255085 10 1 0 -1.958399 -0.056163 1.211866 11 6 0 -1.037343 1.275553 -0.295994 12 1 0 -0.828221 1.392230 -1.318830 13 1 0 -1.371903 2.158647 0.147907 14 6 0 -0.846208 -1.249768 -0.233680 15 1 0 -1.216017 -2.119258 0.196036 16 1 0 -0.793891 -1.350399 -1.273372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3047192 3.8868465 2.3203606 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5790785700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 5.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707121 0.003483 0.003483 -0.707075 Ang= 90.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.528079193 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050415556 -0.050733298 0.062259646 2 1 -0.008050567 -0.002720937 -0.022769297 3 6 0.012556780 -0.049297992 -0.022884068 4 1 -0.000243233 0.001177591 0.034357373 5 1 -0.015242023 0.036466591 -0.016712597 6 6 -0.021813139 0.089791977 -0.042456952 7 1 -0.013008032 -0.028560419 -0.017557630 8 1 0.007285066 0.003876412 0.026122128 9 6 -0.050409776 -0.050733061 -0.062248675 10 1 0.008048847 -0.002721320 0.022765328 11 6 0.021810377 0.089791002 0.042454639 12 1 -0.007286091 0.003875518 -0.026125929 13 1 0.013010713 -0.028567551 0.017560474 14 6 -0.012561275 -0.049295147 0.022883989 15 1 0.015244284 0.036471801 0.016714462 16 1 0.000242511 0.001178832 -0.034362893 ------------------------------------------------------------------- Cartesian Forces: Max 0.089791977 RMS 0.034218380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076508446 RMS 0.016610813 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 11 10 ITU= 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80075. Iteration 1 RMS(Cart)= 0.05131605 RMS(Int)= 0.00117896 Iteration 2 RMS(Cart)= 0.00177254 RMS(Int)= 0.00010376 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00010376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99410 0.02402 0.06209 0.00000 0.06209 2.05618 R2 2.78622 -0.01940 -0.05744 0.00000 -0.05744 2.72877 R3 2.82478 -0.07651 -0.20299 0.00000 -0.20299 2.62179 R4 1.97640 0.03430 0.07960 0.00000 0.07960 2.05600 R5 1.96153 0.04288 0.09383 0.00000 0.09383 2.05537 R6 3.31752 -0.00881 0.02186 0.00000 0.02188 3.33940 R7 1.97189 0.03581 0.08151 0.00000 0.08151 2.05341 R8 1.98516 0.02639 0.06519 0.00000 0.06519 2.05035 R9 4.07746 -0.00270 -0.18921 0.00000 -0.18922 3.88824 R10 1.99411 0.02402 0.06208 0.00000 0.06208 2.05618 R11 2.82475 -0.07650 -0.20296 0.00000 -0.20296 2.62179 R12 2.78619 -0.01939 -0.05742 0.00000 -0.05742 2.72877 R13 1.98515 0.02639 0.06520 0.00000 0.06520 2.05035 R14 1.97188 0.03582 0.08153 0.00000 0.08153 2.05340 R15 1.96152 0.04289 0.09384 0.00000 0.09384 2.05536 R16 1.97639 0.03430 0.07961 0.00000 0.07961 2.05600 A1 2.06062 -0.00052 -0.01657 0.00000 -0.01662 2.04400 A2 2.08350 -0.00371 -0.02540 0.00000 -0.02543 2.05807 A3 2.04415 0.00512 0.05020 0.00000 0.05032 2.09447 A4 2.01733 -0.00309 0.00301 0.00000 0.00338 2.02071 A5 1.97643 0.00447 0.04735 0.00000 0.04747 2.02390 A6 1.92674 -0.00544 -0.05177 0.00000 -0.05186 1.87488 A7 1.92705 -0.00066 0.00529 0.00000 0.00544 1.93249 A8 1.78894 0.00557 -0.00795 0.00000 -0.00787 1.78107 A9 1.80610 -0.00074 -0.00817 0.00000 -0.00833 1.79777 A10 2.07126 -0.00144 -0.00126 0.00000 -0.00114 2.07012 A11 2.11698 -0.00205 -0.03004 0.00000 -0.02986 2.08712 A12 1.77776 0.00103 0.00980 0.00000 0.00965 1.78741 A13 1.96495 0.00331 -0.00108 0.00000 -0.00088 1.96407 A14 1.76367 0.00249 0.02110 0.00000 0.02118 1.78485 A15 1.64658 -0.00306 0.02625 0.00000 0.02621 1.67280 A16 2.08351 -0.00371 -0.02540 0.00000 -0.02544 2.05807 A17 2.06061 -0.00051 -0.01656 0.00000 -0.01661 2.04400 A18 2.04416 0.00512 0.05020 0.00000 0.05032 2.09447 A19 1.77778 0.00102 0.00978 0.00000 0.00963 1.78741 A20 1.64658 -0.00306 0.02625 0.00000 0.02621 1.67280 A21 1.76366 0.00249 0.02111 0.00000 0.02119 1.78485 A22 2.11698 -0.00205 -0.03003 0.00000 -0.02986 2.08712 A23 2.07126 -0.00144 -0.00126 0.00000 -0.00114 2.07012 A24 1.96496 0.00331 -0.00109 0.00000 -0.00089 1.96407 A25 1.92674 -0.00544 -0.05178 0.00000 -0.05186 1.87488 A26 1.80609 -0.00074 -0.00816 0.00000 -0.00832 1.79777 A27 1.78894 0.00557 -0.00796 0.00000 -0.00787 1.78107 A28 1.97643 0.00447 0.04735 0.00000 0.04747 2.02390 A29 2.01733 -0.00309 0.00302 0.00000 0.00339 2.02071 A30 1.92705 -0.00066 0.00529 0.00000 0.00544 1.93249 D1 2.69207 0.00221 0.04139 0.00000 0.04135 2.73342 D2 0.44429 0.00177 -0.01903 0.00000 -0.01886 0.42543 D3 -1.57140 0.00349 -0.00194 0.00000 -0.00204 -1.57345 D4 -0.90589 0.00326 0.05391 0.00000 0.05381 -0.85207 D5 3.12952 0.00282 -0.00650 0.00000 -0.00640 3.12312 D6 1.11383 0.00455 0.01058 0.00000 0.01042 1.12425 D7 -0.27998 0.00082 -0.03164 0.00000 -0.03165 -0.31163 D8 -2.85676 0.00015 0.02743 0.00000 0.02749 -2.82927 D9 1.63568 0.00392 0.00011 0.00000 0.00010 1.63579 D10 -2.95901 -0.00115 -0.04682 0.00000 -0.04681 -3.00582 D11 0.74740 -0.00183 0.01225 0.00000 0.01232 0.75972 D12 -1.04334 0.00195 -0.01507 0.00000 -0.01506 -1.05840 D13 -0.97766 0.00519 0.04529 0.00000 0.04524 -0.93242 D14 -3.09771 0.00311 0.02003 0.00000 0.02006 -3.07766 D15 1.18068 0.00204 0.01999 0.00000 0.01990 1.20057 D16 1.18068 0.00204 0.01998 0.00000 0.01989 1.20057 D17 -0.93937 -0.00004 -0.00527 0.00000 -0.00529 -0.94466 D18 -2.94417 -0.00110 -0.00532 0.00000 -0.00545 -2.94962 D19 -3.09772 0.00311 0.02003 0.00000 0.02006 -3.07766 D20 1.06542 0.00103 -0.00522 0.00000 -0.00513 1.06029 D21 -0.93938 -0.00004 -0.00527 0.00000 -0.00529 -0.94467 D22 0.93722 -0.00106 -0.02757 0.00000 -0.02749 0.90973 D23 -1.21383 0.00177 -0.00666 0.00000 -0.00662 -1.22045 D24 3.07913 -0.00131 -0.01680 0.00000 -0.01674 3.06239 D25 3.07913 -0.00131 -0.01680 0.00000 -0.01674 3.06239 D26 0.92808 0.00152 0.00412 0.00000 0.00412 0.93221 D27 -1.06215 -0.00157 -0.00602 0.00000 -0.00600 -1.06814 D28 -1.21383 0.00177 -0.00666 0.00000 -0.00662 -1.22045 D29 2.91831 0.00460 0.01426 0.00000 0.01424 2.93256 D30 0.92808 0.00152 0.00412 0.00000 0.00412 0.93221 D31 1.63568 0.00392 0.00011 0.00000 0.00011 1.63579 D32 -2.85676 0.00015 0.02742 0.00000 0.02748 -2.82927 D33 -0.27998 0.00082 -0.03164 0.00000 -0.03165 -0.31163 D34 -1.04335 0.00195 -0.01507 0.00000 -0.01505 -1.05841 D35 0.74740 -0.00183 0.01225 0.00000 0.01232 0.75972 D36 -2.95901 -0.00115 -0.04682 0.00000 -0.04681 -3.00582 D37 -1.57140 0.00349 -0.00194 0.00000 -0.00204 -1.57345 D38 0.44428 0.00177 -0.01902 0.00000 -0.01886 0.42542 D39 2.69206 0.00221 0.04139 0.00000 0.04136 2.73342 D40 1.11383 0.00455 0.01057 0.00000 0.01041 1.12425 D41 3.12952 0.00282 -0.00650 0.00000 -0.00640 3.12312 D42 -0.90589 0.00326 0.05391 0.00000 0.05382 -0.85207 Item Value Threshold Converged? Maximum Force 0.076508 0.000015 NO RMS Force 0.016611 0.000010 NO Maximum Displacement 0.143555 0.000060 NO RMS Displacement 0.051879 0.000040 NO Predicted change in Energy=-3.184473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430511 -0.005450 -0.262407 2 1 0 -1.851810 0.007949 -1.265530 3 6 0 -0.854221 1.225270 0.225824 4 1 0 -0.803076 1.327244 1.307817 5 1 0 -1.227811 2.139556 -0.229695 6 6 0 -0.999226 -1.222648 0.244826 7 1 0 -1.352044 -2.136598 -0.225225 8 1 0 -0.851069 -1.335255 1.313744 9 6 0 1.430509 -0.005447 0.262407 10 1 0 1.851810 0.007953 1.265530 11 6 0 0.999228 -1.222645 -0.244826 12 1 0 0.851071 -1.335253 -1.313744 13 1 0 1.352045 -2.136594 0.225226 14 6 0 0.854220 1.225271 -0.225825 15 1 0 1.227806 2.139557 0.229696 16 1 0 0.803077 1.327246 -1.307817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088085 0.000000 3 C 1.444005 2.168223 0.000000 4 H 2.152987 3.076117 1.087990 0.000000 5 H 2.154811 2.450730 1.087652 1.790026 0.000000 6 C 1.387394 2.126603 2.452282 2.769544 3.403210 7 H 2.132916 2.435381 3.428327 3.827504 4.277961 8 H 2.142052 3.075441 2.782061 2.662938 3.820792 9 C 2.908757 3.620552 2.595379 2.803186 3.451068 10 H 3.620552 4.485874 3.144113 2.964918 4.032802 11 C 2.717628 3.268733 3.106295 3.487254 4.032906 12 H 2.842411 3.018623 3.440140 4.086279 4.191803 13 H 3.538669 4.133535 4.021161 4.220750 5.014786 14 C 2.595381 3.144114 1.767132 2.260329 2.273936 15 H 3.451068 4.032802 2.273933 2.438582 2.498218 16 H 2.803190 2.964921 2.260330 3.069409 2.438586 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 H 1.084997 1.805977 0.000000 9 C 2.717628 3.538671 2.842411 0.000000 10 H 3.268734 4.133537 3.018623 1.088085 0.000000 11 C 2.057566 2.522732 2.421863 1.387393 2.126604 12 H 2.421863 2.584714 3.130651 2.142052 3.075441 13 H 2.522729 2.741352 2.584711 2.132915 2.435380 14 C 3.106297 4.021164 3.440142 1.444004 2.168223 15 H 4.032905 5.014787 4.191802 2.154809 2.450728 16 H 3.487256 4.220754 4.086281 2.152985 3.076116 11 12 13 14 15 11 C 0.000000 12 H 1.084996 0.000000 13 H 1.086615 1.805977 0.000000 14 C 2.452281 2.782060 3.428325 0.000000 15 H 3.403208 3.820791 4.277958 1.087652 0.000000 16 H 2.769543 2.662937 3.827502 1.087990 1.790026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434483 0.004686 -0.239743 2 1 0 1.871599 -0.008760 -1.236075 3 6 0 0.850410 -1.225971 0.239310 4 1 0 0.782144 -1.327938 1.320358 5 1 0 1.231063 -2.140299 -0.210242 6 6 0 0.995358 1.221931 0.260603 7 1 0 1.355666 2.135842 -0.203807 8 1 0 0.830321 1.334556 1.327044 9 6 0 -1.434481 0.004990 0.239744 10 1 0 -1.871600 -0.008364 1.236076 11 6 0 -0.995099 1.222141 -0.260603 12 1 0 -0.830039 1.334731 -1.327044 13 1 0 -1.355211 2.136128 0.203808 14 6 0 -0.850671 -1.225791 -0.239311 15 1 0 -1.231515 -2.140036 0.210244 16 1 0 -0.782429 -1.327773 -1.320358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5058891 4.1539709 2.4717155 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4418856638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707137 0.000740 0.000740 -0.707076 Ang= 90.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000001 -0.003879 0.000011 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.560375182 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002741277 -0.003348850 0.000799277 2 1 0.000638578 -0.000093728 -0.002022343 3 6 0.011384078 -0.002206792 -0.002013388 4 1 -0.001664759 0.000183747 0.002741409 5 1 -0.003956805 0.002183629 0.000342120 6 6 -0.019925502 0.004366303 0.001395805 7 1 -0.000409838 -0.002016902 -0.001357472 8 1 0.004675257 0.000932511 0.001213107 9 6 -0.002740889 -0.003349211 -0.000798823 10 1 -0.000638758 -0.000093782 0.002022144 11 6 0.019925356 0.004366580 -0.001395632 12 1 -0.004675300 0.000932457 -0.001213377 13 1 0.000410114 -0.002017330 0.001357542 14 6 -0.011384482 -0.002206475 0.002013537 15 1 0.003957060 0.002183978 -0.000342167 16 1 0.001664613 0.000183866 -0.002741739 ------------------------------------------------------------------- Cartesian Forces: Max 0.019925502 RMS 0.005170347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011028624 RMS 0.001953630 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 11 10 12 ITU= 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03695 0.00476 0.00793 0.01127 0.01775 Eigenvalues --- 0.02323 0.03382 0.04222 0.05135 0.05633 Eigenvalues --- 0.05669 0.06078 0.06251 0.06730 0.07111 Eigenvalues --- 0.07326 0.07887 0.08002 0.08067 0.08544 Eigenvalues --- 0.09188 0.09570 0.12036 0.14215 0.14320 Eigenvalues --- 0.14877 0.17226 0.22088 0.36061 0.36455 Eigenvalues --- 0.36482 0.36485 0.36498 0.36597 0.36644 Eigenvalues --- 0.36697 0.36700 0.37320 0.40611 0.43303 Eigenvalues --- 0.47454 0.52368 RFO step: Lambda=-4.26607691D-02 EMin=-3.69530909D-02 Quartic linear search produced a step of -0.00911. Maximum step size ( 0.740) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.03511801 RMS(Int)= 0.03779978 Iteration 2 RMS(Cart)= 0.03941805 RMS(Int)= 0.01132668 Iteration 3 RMS(Cart)= 0.01554390 RMS(Int)= 0.00271241 Iteration 4 RMS(Cart)= 0.00004659 RMS(Int)= 0.00271226 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00271226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05618 0.00162 0.00014 -0.00204 -0.00189 2.05429 R2 2.72877 0.00079 -0.00013 0.10387 0.10438 2.83315 R3 2.62179 -0.00406 -0.00046 -0.10510 -0.10613 2.51567 R4 2.05600 0.00266 0.00018 0.00061 0.00079 2.05680 R5 2.05537 0.00305 0.00021 -0.00713 -0.00692 2.04845 R6 3.33940 -0.00441 0.00005 -0.35874 -0.35828 2.98111 R7 2.05341 0.00242 0.00018 -0.00920 -0.00902 2.04439 R8 2.05035 0.00174 0.00015 -0.00948 -0.00933 2.04102 R9 3.88824 0.01103 -0.00043 0.53830 0.53743 4.42566 R10 2.05618 0.00162 0.00014 -0.00203 -0.00189 2.05429 R11 2.62179 -0.00406 -0.00046 -0.10510 -0.10613 2.51567 R12 2.72877 0.00079 -0.00013 0.10386 0.10437 2.83314 R13 2.05035 0.00174 0.00015 -0.00948 -0.00933 2.04101 R14 2.05340 0.00242 0.00018 -0.00920 -0.00902 2.04439 R15 2.05536 0.00305 0.00021 -0.00713 -0.00692 2.04845 R16 2.05600 0.00266 0.00018 0.00061 0.00079 2.05680 A1 2.04400 -0.00012 -0.00004 -0.02053 -0.02056 2.02344 A2 2.05807 0.00013 -0.00006 0.00611 0.00575 2.06382 A3 2.09447 0.00019 0.00011 0.02488 0.02491 2.11938 A4 2.02071 -0.00104 0.00000 -0.06436 -0.06881 1.95190 A5 2.02390 -0.00124 0.00011 -0.04300 -0.04707 1.97683 A6 1.87488 0.00092 -0.00012 0.05738 0.05865 1.93353 A7 1.93249 -0.00050 0.00001 -0.02418 -0.02981 1.90268 A8 1.78107 0.00147 -0.00002 0.07516 0.07565 1.85672 A9 1.79777 0.00119 -0.00002 0.03616 0.03705 1.83483 A10 2.07012 0.00028 0.00000 0.03534 0.03284 2.10296 A11 2.08712 0.00098 -0.00007 0.05122 0.03981 2.12693 A12 1.78741 -0.00136 0.00002 -0.08822 -0.08804 1.69937 A13 1.96407 0.00063 0.00000 0.01668 0.01313 1.97721 A14 1.78485 0.00076 0.00005 0.02235 0.02391 1.80876 A15 1.67280 -0.00257 0.00006 -0.10781 -0.10487 1.56793 A16 2.05807 0.00013 -0.00006 0.00611 0.00575 2.06382 A17 2.04400 -0.00012 -0.00004 -0.02053 -0.02056 2.02344 A18 2.09447 0.00019 0.00011 0.02488 0.02491 2.11938 A19 1.78741 -0.00136 0.00002 -0.08822 -0.08804 1.69937 A20 1.67280 -0.00257 0.00006 -0.10781 -0.10487 1.56793 A21 1.78485 0.00076 0.00005 0.02236 0.02391 1.80876 A22 2.08712 0.00098 -0.00007 0.05122 0.03982 2.12693 A23 2.07012 0.00028 0.00000 0.03534 0.03284 2.10296 A24 1.96407 0.00063 0.00000 0.01668 0.01313 1.97720 A25 1.87488 0.00092 -0.00012 0.05738 0.05865 1.93353 A26 1.79777 0.00119 -0.00002 0.03617 0.03706 1.83483 A27 1.78107 0.00147 -0.00002 0.07516 0.07565 1.85672 A28 2.02390 -0.00124 0.00011 -0.04301 -0.04707 1.97683 A29 2.02071 -0.00104 0.00000 -0.06436 -0.06881 1.95190 A30 1.93249 -0.00050 0.00001 -0.02418 -0.02982 1.90268 D1 2.73342 -0.00105 0.00009 -0.05733 -0.05436 2.67906 D2 0.42543 0.00222 -0.00004 0.09801 0.09527 0.52069 D3 -1.57345 0.00081 0.00000 0.03833 0.03743 -1.53601 D4 -0.85207 -0.00055 0.00012 -0.03085 -0.02818 -0.88025 D5 3.12312 0.00272 -0.00002 0.12449 0.12145 -3.03862 D6 1.12425 0.00131 0.00003 0.06482 0.06362 1.18786 D7 -0.31163 0.00091 -0.00007 0.06499 0.06621 -0.24542 D8 -2.82927 -0.00256 0.00006 -0.11888 -0.12105 -2.95032 D9 1.63579 0.00105 0.00000 0.04895 0.04925 1.68503 D10 -3.00582 0.00046 -0.00011 0.04486 0.04581 -2.96001 D11 0.75972 -0.00300 0.00003 -0.13900 -0.14145 0.61827 D12 -1.05840 0.00061 -0.00003 0.02883 0.02885 -1.02956 D13 -0.93242 -0.00022 0.00010 0.00810 0.00631 -0.92611 D14 -3.07766 0.00015 0.00005 0.01127 0.01004 -3.06761 D15 1.20057 -0.00024 0.00005 -0.00152 -0.00171 1.19887 D16 1.20057 -0.00024 0.00005 -0.00152 -0.00171 1.19887 D17 -0.94466 0.00012 -0.00001 0.00166 0.00203 -0.94264 D18 -2.94962 -0.00027 -0.00001 -0.01113 -0.00972 -2.95934 D19 -3.07766 0.00015 0.00005 0.01128 0.01005 -3.06761 D20 1.06029 0.00051 -0.00001 0.01446 0.01378 1.07407 D21 -0.94467 0.00012 -0.00001 0.00166 0.00203 -0.94264 D22 0.90973 0.00003 -0.00006 -0.00498 -0.00021 0.90952 D23 -1.22045 0.00018 -0.00002 -0.00136 -0.00172 -1.22216 D24 3.06239 0.00010 -0.00004 0.00730 0.00968 3.07206 D25 3.06239 0.00010 -0.00004 0.00730 0.00968 3.07206 D26 0.93221 0.00025 0.00001 0.01092 0.00818 0.94038 D27 -1.06814 0.00017 -0.00001 0.01957 0.01957 -1.04858 D28 -1.22045 0.00018 -0.00002 -0.00136 -0.00171 -1.22216 D29 2.93256 0.00033 0.00003 0.00226 -0.00321 2.92934 D30 0.93221 0.00025 0.00001 0.01092 0.00818 0.94038 D31 1.63579 0.00105 0.00000 0.04896 0.04925 1.68504 D32 -2.82927 -0.00256 0.00006 -0.11888 -0.12105 -2.95032 D33 -0.31163 0.00091 -0.00007 0.06499 0.06621 -0.24542 D34 -1.05841 0.00061 -0.00003 0.02883 0.02885 -1.02956 D35 0.75972 -0.00300 0.00003 -0.13900 -0.14145 0.61827 D36 -3.00582 0.00046 -0.00011 0.04486 0.04581 -2.96001 D37 -1.57345 0.00081 0.00000 0.03833 0.03743 -1.53601 D38 0.42542 0.00222 -0.00004 0.09801 0.09527 0.52069 D39 2.73342 -0.00105 0.00009 -0.05733 -0.05436 2.67906 D40 1.12425 0.00131 0.00003 0.06481 0.06362 1.18786 D41 3.12312 0.00272 -0.00002 0.12450 0.12146 -3.03861 D42 -0.85207 -0.00055 0.00012 -0.03084 -0.02817 -0.88025 Item Value Threshold Converged? Maximum Force 0.011029 0.000015 NO RMS Force 0.001954 0.000010 NO Maximum Displacement 0.294937 0.000060 NO RMS Displacement 0.070675 0.000040 NO Predicted change in Energy=-2.615191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438118 -0.025188 -0.261151 2 1 0 -1.850637 0.002754 -1.266534 3 6 0 -0.761637 1.228886 0.205096 4 1 0 -0.787670 1.323908 1.289038 5 1 0 -1.174002 2.128008 -0.238273 6 6 0 -1.140585 -1.211252 0.265069 7 1 0 -1.508115 -2.121393 -0.189850 8 1 0 -0.894457 -1.325657 1.310469 9 6 0 1.438116 -0.025183 0.261150 10 1 0 1.850638 0.002758 1.266533 11 6 0 1.140585 -1.211248 -0.265069 12 1 0 0.894456 -1.325656 -1.310467 13 1 0 1.508120 -2.121386 0.189848 14 6 0 0.761637 1.228887 -0.205095 15 1 0 1.174003 2.128007 0.238272 16 1 0 0.787666 1.323910 -1.289036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087082 0.000000 3 C 1.499238 2.203410 0.000000 4 H 2.155512 3.066969 1.088411 0.000000 5 H 2.169455 2.455984 1.083992 1.768759 0.000000 6 C 1.331233 2.079373 2.470116 2.756827 3.377147 7 H 2.098585 2.405945 3.455080 3.817885 4.262790 8 H 2.111108 3.052851 2.786608 2.651803 3.795332 9 C 2.923272 3.626361 2.532735 2.798343 3.421814 10 H 3.626364 4.485071 3.074739 2.950697 3.991186 11 C 2.838391 3.379962 3.129499 3.544071 4.063085 12 H 2.869352 3.049941 3.400774 4.075189 4.166042 13 H 3.643867 4.232525 4.046771 4.283564 5.043254 14 C 2.532739 3.074740 1.577536 2.154487 2.134529 15 H 3.421819 3.991189 2.134531 2.366188 2.395875 16 H 2.798344 2.950695 2.154484 3.021283 2.366181 6 7 8 9 10 6 C 0.000000 7 H 1.081844 0.000000 8 H 1.080059 1.805748 0.000000 9 C 2.838392 3.643868 2.869355 0.000000 10 H 3.379964 4.232527 3.049944 1.087083 0.000000 11 C 2.341961 2.801720 2.576200 1.331233 2.079372 12 H 2.576197 2.767910 3.173250 2.111108 3.052851 13 H 2.801720 3.040040 2.767914 2.098584 2.405942 14 C 3.129501 4.046774 3.400776 1.499234 2.203407 15 H 4.063088 5.043257 4.166045 2.169449 2.455981 16 H 3.544071 4.283566 4.075190 2.155509 3.066967 11 12 13 14 15 11 C 0.000000 12 H 1.080058 0.000000 13 H 1.081842 1.805746 0.000000 14 C 2.470114 2.786607 3.455076 0.000000 15 H 3.377143 3.795330 4.262784 1.083991 0.000000 16 H 2.756826 2.651804 3.817882 1.088410 1.768756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440317 0.023524 -0.248737 2 1 0 1.861493 -0.004426 -1.250524 3 6 0 0.759817 -1.230538 0.211658 4 1 0 0.776497 -1.325561 1.295784 5 1 0 1.175973 -2.129667 -0.228138 6 6 0 1.138278 1.209593 0.274898 7 1 0 1.509736 2.119727 -0.176833 8 1 0 0.883144 1.324003 1.318136 9 6 0 -1.440315 0.023572 0.248736 10 1 0 -1.861494 -0.004361 1.250522 11 6 0 -1.138234 1.209632 -0.274897 12 1 0 -0.883094 1.324035 -1.318134 13 1 0 -1.509662 2.119777 0.176833 14 6 0 -0.759862 -1.230511 -0.211657 15 1 0 -1.176054 -2.129623 0.228136 16 1 0 -0.776542 -1.325533 -1.295783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405066 3.9959198 2.4220607 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3009529679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004160 -0.000044 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.574527443 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006692200 0.023568284 -0.011544913 2 1 -0.001652842 0.000534499 -0.002606549 3 6 -0.006213790 -0.011835320 0.002929658 4 1 -0.003160821 0.001138740 0.005125746 5 1 -0.007610623 0.005441516 -0.000164948 6 6 -0.030802010 -0.014951753 0.015405913 7 1 -0.000740689 -0.004657904 -0.003593419 8 1 0.009094898 0.000762283 0.002775464 9 6 -0.006690946 0.023565566 0.011545488 10 1 0.001652721 0.000534651 0.002606335 11 6 0.030801914 -0.014950449 -0.015405819 12 1 -0.009094952 0.000762326 -0.002775933 13 1 0.000741003 -0.004658790 0.003593969 14 6 0.006212406 -0.011834656 -0.002929787 15 1 0.007610514 0.005442310 0.000165392 16 1 0.003161016 0.001138698 -0.005126596 ------------------------------------------------------------------- Cartesian Forces: Max 0.030802010 RMS 0.010391232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020554514 RMS 0.004944110 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.42D-02 DEPred=-2.62D-02 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 1.2451D+00 2.5123D+00 Trust test= 5.41D-01 RLast= 8.37D-01 DXMaxT set to 1.25D+00 ITU= 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00563 0.00767 0.01712 0.02313 Eigenvalues --- 0.02845 0.03267 0.04200 0.05151 0.05293 Eigenvalues --- 0.05358 0.06108 0.06279 0.06675 0.06743 Eigenvalues --- 0.07190 0.07878 0.08236 0.09060 0.09148 Eigenvalues --- 0.09324 0.11519 0.12322 0.14447 0.14530 Eigenvalues --- 0.15187 0.17339 0.22051 0.36121 0.36464 Eigenvalues --- 0.36482 0.36485 0.36498 0.36601 0.36692 Eigenvalues --- 0.36697 0.36700 0.37488 0.43320 0.43970 Eigenvalues --- 0.47454 0.75824 RFO step: Lambda=-1.11422608D-02 EMin= 1.30536834D-03 Quartic linear search produced a step of 0.21957. Iteration 1 RMS(Cart)= 0.03194609 RMS(Int)= 0.03996487 Iteration 2 RMS(Cart)= 0.03295842 RMS(Int)= 0.01691429 Iteration 3 RMS(Cart)= 0.02363757 RMS(Int)= 0.00302112 Iteration 4 RMS(Cart)= 0.00010107 RMS(Int)= 0.00302054 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00302054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00305 -0.00042 0.00229 0.00187 2.05616 R2 2.83315 -0.00435 0.02292 0.03364 0.05722 2.89037 R3 2.51567 0.02027 -0.02330 -0.05742 -0.08096 2.43471 R4 2.05680 0.00528 0.00017 0.00374 0.00392 2.06072 R5 2.04845 0.00748 -0.00152 0.00301 0.00149 2.04994 R6 2.98111 0.01484 -0.07867 0.04460 -0.03283 2.94828 R7 2.04439 0.00568 -0.00198 0.00013 -0.00185 2.04254 R8 2.04102 0.00468 -0.00205 -0.00189 -0.00394 2.03708 R9 4.42566 0.02055 0.11800 0.46583 0.58257 5.00824 R10 2.05429 0.00305 -0.00042 0.00229 0.00187 2.05616 R11 2.51567 0.02027 -0.02330 -0.05741 -0.08096 2.43471 R12 2.83314 -0.00434 0.02292 0.03364 0.05721 2.89036 R13 2.04101 0.00468 -0.00205 -0.00189 -0.00394 2.03707 R14 2.04439 0.00568 -0.00198 0.00013 -0.00185 2.04254 R15 2.04845 0.00748 -0.00152 0.00301 0.00149 2.04994 R16 2.05680 0.00528 0.00017 0.00374 0.00392 2.06071 A1 2.02344 0.00067 -0.00451 -0.00427 -0.00910 2.01434 A2 2.06382 0.00026 0.00126 0.00469 0.00594 2.06977 A3 2.11938 -0.00013 0.00547 0.02335 0.02662 2.14601 A4 1.95190 -0.00019 -0.01511 -0.02321 -0.04081 1.91109 A5 1.97683 -0.00390 -0.01034 -0.01825 -0.03037 1.94646 A6 1.93353 0.00130 0.01288 0.00683 0.02183 1.95536 A7 1.90268 -0.00149 -0.00655 -0.00230 -0.01170 1.89097 A8 1.85672 0.00113 0.01661 0.02287 0.03951 1.89624 A9 1.83483 0.00364 0.00814 0.01914 0.02684 1.86167 A10 2.10296 0.00155 0.00721 0.02296 0.02546 2.12841 A11 2.12693 -0.00020 0.00874 0.02153 0.01465 2.14158 A12 1.69937 -0.00256 -0.01933 -0.06645 -0.08569 1.61368 A13 1.97721 0.00104 0.00288 0.02253 0.01953 1.99673 A14 1.80876 -0.00036 0.00525 -0.00387 0.00322 1.81198 A15 1.56793 -0.00294 -0.02303 -0.09109 -0.11181 1.45612 A16 2.06382 0.00026 0.00126 0.00469 0.00594 2.06976 A17 2.02344 0.00067 -0.00451 -0.00427 -0.00910 2.01434 A18 2.11938 -0.00013 0.00547 0.02335 0.02663 2.14601 A19 1.69937 -0.00256 -0.01933 -0.06645 -0.08569 1.61368 A20 1.56793 -0.00294 -0.02303 -0.09109 -0.11181 1.45611 A21 1.80876 -0.00036 0.00525 -0.00387 0.00323 1.81199 A22 2.12693 -0.00020 0.00874 0.02153 0.01465 2.14158 A23 2.10296 0.00155 0.00721 0.02296 0.02546 2.12841 A24 1.97720 0.00104 0.00288 0.02253 0.01953 1.99673 A25 1.93353 0.00131 0.01288 0.00683 0.02183 1.95536 A26 1.83483 0.00364 0.00814 0.01914 0.02685 1.86168 A27 1.85672 0.00113 0.01661 0.02287 0.03951 1.89623 A28 1.97683 -0.00390 -0.01034 -0.01825 -0.03037 1.94646 A29 1.95190 -0.00019 -0.01511 -0.02321 -0.04081 1.91109 A30 1.90268 -0.00149 -0.00655 -0.00230 -0.01171 1.89097 D1 2.67906 -0.00347 -0.01194 -0.00818 -0.01856 2.66050 D2 0.52069 0.00166 0.02092 0.02707 0.04708 0.56777 D3 -1.53601 -0.00130 0.00822 0.01003 0.01838 -1.51764 D4 -0.88025 -0.00130 -0.00619 0.05413 0.04930 -0.83095 D5 -3.03862 0.00383 0.02667 0.08938 0.11495 -2.92367 D6 1.18786 0.00087 0.01397 0.07234 0.08624 1.27410 D7 -0.24542 0.00209 0.01454 0.07517 0.09109 -0.15433 D8 -2.95032 -0.00468 -0.02658 -0.11304 -0.14075 -3.09107 D9 1.68503 0.00047 0.01081 0.03369 0.04506 1.73009 D10 -2.96001 -0.00021 0.01006 0.01339 0.02441 -2.93560 D11 0.61827 -0.00699 -0.03106 -0.17482 -0.20743 0.41085 D12 -1.02956 -0.00184 0.00633 -0.02809 -0.02162 -1.05117 D13 -0.92611 -0.00295 0.00139 -0.00649 -0.00516 -0.93127 D14 -3.06761 -0.00125 0.00221 -0.00023 0.00185 -3.06577 D15 1.19887 -0.00172 -0.00037 -0.01640 -0.01649 1.18237 D16 1.19887 -0.00172 -0.00037 -0.01640 -0.01649 1.18237 D17 -0.94264 -0.00001 0.00044 -0.01014 -0.00948 -0.95212 D18 -2.95934 -0.00048 -0.00213 -0.02632 -0.02782 -2.98717 D19 -3.06761 -0.00125 0.00221 -0.00022 0.00185 -3.06576 D20 1.07407 0.00046 0.00303 0.00603 0.00886 1.08293 D21 -0.94264 -0.00001 0.00045 -0.01014 -0.00948 -0.95212 D22 0.90952 -0.00154 -0.00005 0.01485 0.02003 0.92955 D23 -1.22216 -0.00070 -0.00038 0.01200 0.01116 -1.21100 D24 3.07206 -0.00097 0.00212 0.01316 0.01784 3.08990 D25 3.07206 -0.00097 0.00212 0.01316 0.01784 3.08990 D26 0.94038 -0.00012 0.00180 0.01030 0.00897 0.94935 D27 -1.04858 -0.00039 0.00430 0.01146 0.01565 -1.03293 D28 -1.22216 -0.00070 -0.00038 0.01200 0.01116 -1.21100 D29 2.92934 0.00014 -0.00071 0.00914 0.00229 2.93163 D30 0.94038 -0.00012 0.00180 0.01030 0.00897 0.94935 D31 1.68504 0.00047 0.01081 0.03369 0.04506 1.73010 D32 -2.95032 -0.00468 -0.02658 -0.11304 -0.14075 -3.09107 D33 -0.24542 0.00210 0.01454 0.07517 0.09109 -0.15433 D34 -1.02956 -0.00184 0.00633 -0.02809 -0.02162 -1.05117 D35 0.61827 -0.00699 -0.03106 -0.17482 -0.20743 0.41084 D36 -2.96001 -0.00021 0.01006 0.01339 0.02441 -2.93560 D37 -1.53601 -0.00130 0.00822 0.01003 0.01837 -1.51764 D38 0.52069 0.00166 0.02092 0.02708 0.04708 0.56778 D39 2.67906 -0.00347 -0.01194 -0.00818 -0.01856 2.66050 D40 1.18786 0.00087 0.01397 0.07234 0.08624 1.27410 D41 -3.03861 0.00383 0.02667 0.08939 0.11495 -2.92366 D42 -0.88025 -0.00130 -0.00619 0.05413 0.04931 -0.83094 Item Value Threshold Converged? Maximum Force 0.020555 0.000015 NO RMS Force 0.004944 0.000010 NO Maximum Displacement 0.288240 0.000060 NO RMS Displacement 0.066766 0.000040 NO Predicted change in Energy=-1.288914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473055 -0.041283 -0.261464 2 1 0 -1.877107 -0.004898 -1.271077 3 6 0 -0.753087 1.225575 0.203443 4 1 0 -0.821018 1.305275 1.288887 5 1 0 -1.193111 2.116134 -0.232490 6 6 0 -1.293115 -1.191946 0.289488 7 1 0 -1.658274 -2.104631 -0.159884 8 1 0 -0.940081 -1.304161 1.301814 9 6 0 1.473053 -0.041276 0.261463 10 1 0 1.877109 -0.004894 1.271075 11 6 0 1.293115 -1.191943 -0.289489 12 1 0 0.940078 -1.304160 -1.301812 13 1 0 1.658279 -2.104624 0.159882 14 6 0 0.753087 1.225577 -0.203440 15 1 0 1.193115 2.116135 0.232487 16 1 0 0.821010 1.305277 -1.288884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088072 0.000000 3 C 1.529517 2.225240 0.000000 4 H 2.154520 3.063542 1.090484 0.000000 5 H 2.175697 2.458717 1.084782 1.763670 0.000000 6 C 1.288392 2.045848 2.478597 2.730895 3.350501 7 H 2.074133 2.385690 3.470107 3.798340 4.246941 8 H 2.079124 3.030820 2.764227 2.612182 3.757197 9 C 2.992157 3.684233 2.562026 2.851589 3.465088 10 H 3.684236 4.533947 3.093837 2.999458 4.023147 11 C 2.996081 3.524613 3.205358 3.632757 4.138592 12 H 2.915544 3.102509 3.395904 4.077049 4.170415 13 H 3.773614 4.353786 4.111790 4.364513 5.108736 14 C 2.562032 3.093839 1.560165 2.170529 2.140473 15 H 3.465097 4.023151 2.140477 2.414581 2.431106 16 H 2.851587 2.999452 2.170524 3.056330 2.414568 6 7 8 9 10 6 C 0.000000 7 H 1.080865 0.000000 8 H 1.077974 1.814694 0.000000 9 C 2.996082 3.773615 2.915548 0.000000 10 H 3.524617 4.353788 3.102515 1.088072 0.000000 11 C 2.650245 3.092004 2.744449 1.288394 2.045848 12 H 2.744445 2.948929 3.211521 2.079126 3.030820 13 H 3.092007 3.331932 2.948937 2.074134 2.385688 14 C 3.205361 4.111793 3.395906 1.529510 2.225236 15 H 4.138597 5.108740 4.170420 2.175690 2.458714 16 H 3.632755 4.364511 4.077048 2.154516 3.063540 11 12 13 14 15 11 C 0.000000 12 H 1.077973 0.000000 13 H 1.080864 1.814692 0.000000 14 C 2.478595 2.764228 3.470103 0.000000 15 H 3.350498 3.757196 4.246935 1.084781 0.000000 16 H 2.730894 2.612185 3.798338 1.090483 1.763667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471175 0.039612 -0.271841 2 1 0 1.868100 0.003224 -1.284277 3 6 0 0.754492 -1.227241 0.198128 4 1 0 0.830072 -1.306941 1.283066 5 1 0 1.191425 -2.117803 -0.240896 6 6 0 1.295133 1.190276 0.280366 7 1 0 1.657122 2.102958 -0.171569 8 1 0 0.949245 1.302493 1.295155 9 6 0 -1.471173 0.039629 0.271840 10 1 0 -1.868102 0.003249 1.284275 11 6 0 -1.295114 1.190294 -0.280365 12 1 0 -0.949221 1.302510 -1.295152 13 1 0 -1.657094 2.102979 0.171569 14 6 0 -0.754513 -1.227230 -0.198127 15 1 0 -1.191464 -2.117784 0.240890 16 1 0 -0.830086 -1.306929 -1.283065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031492 3.6279574 2.3022096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8737758751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 -0.008099 -0.000005 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.583618324 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009891189 0.066478097 -0.031901257 2 1 -0.003002325 0.001709299 -0.001875106 3 6 -0.009964957 -0.018109745 0.000205003 4 1 -0.000111266 0.001714980 0.004185673 5 1 -0.005667161 0.005930523 -0.000505135 6 6 -0.015972544 -0.052433945 0.032238350 7 1 -0.002905724 -0.004794149 -0.002451886 8 1 0.007293930 -0.000494488 0.004451438 9 6 -0.009889810 0.066473019 0.031900879 10 1 0.003002223 0.001709515 0.001874927 11 6 0.015972714 -0.052430931 -0.032237496 12 1 -0.007293939 -0.000494316 -0.004451748 13 1 0.002905982 -0.004794852 0.002452507 14 6 0.009963218 -0.018109077 -0.000205413 15 1 0.005666815 0.005931276 0.000505748 16 1 0.000111656 0.001714793 -0.004186484 ------------------------------------------------------------------- Cartesian Forces: Max 0.066478097 RMS 0.020635251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063205235 RMS 0.010311040 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -9.09D-03 DEPred=-1.29D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 7.87D-01 DXNew= 2.0940D+00 2.3598D+00 Trust test= 7.05D-01 RLast= 7.87D-01 DXMaxT set to 2.09D+00 ITU= 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00719 0.01300 0.01719 0.01982 Eigenvalues --- 0.02293 0.03180 0.04191 0.04248 0.05159 Eigenvalues --- 0.05206 0.05597 0.05927 0.06500 0.06677 Eigenvalues --- 0.06995 0.07318 0.08158 0.08605 0.08607 Eigenvalues --- 0.09640 0.09672 0.12496 0.13795 0.14916 Eigenvalues --- 0.15210 0.17312 0.22011 0.33676 0.36280 Eigenvalues --- 0.36472 0.36482 0.36485 0.36498 0.36618 Eigenvalues --- 0.36697 0.36700 0.36720 0.43458 0.44216 Eigenvalues --- 0.47454 0.76255 RFO step: Lambda=-2.40238910D-02 EMin= 5.75470849D-03 Quartic linear search produced a step of 0.06088. Iteration 1 RMS(Cart)= 0.04600463 RMS(Int)= 0.01341492 Iteration 2 RMS(Cart)= 0.01849682 RMS(Int)= 0.00056792 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00056770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00291 0.00011 0.01552 0.01564 2.07180 R2 2.89037 -0.01028 0.00348 -0.05541 -0.05191 2.83846 R3 2.43471 0.06321 -0.00493 0.09217 0.08710 2.52181 R4 2.06072 0.00430 0.00024 0.02543 0.02566 2.08638 R5 2.04994 0.00737 0.00009 0.04081 0.04090 2.09084 R6 2.94828 0.00685 -0.00200 0.28767 0.28535 3.23364 R7 2.04254 0.00605 -0.00011 0.03234 0.03222 2.07476 R8 2.03708 0.00662 -0.00024 0.02595 0.02571 2.06278 R9 5.00824 0.01384 0.03547 0.25631 0.29209 5.30033 R10 2.05616 0.00291 0.00011 0.01552 0.01564 2.07179 R11 2.43471 0.06320 -0.00493 0.09217 0.08710 2.52182 R12 2.89036 -0.01028 0.00348 -0.05540 -0.05190 2.83845 R13 2.03707 0.00662 -0.00024 0.02595 0.02571 2.06279 R14 2.04254 0.00605 -0.00011 0.03234 0.03223 2.07477 R15 2.04994 0.00737 0.00009 0.04081 0.04090 2.09084 R16 2.06071 0.00430 0.00024 0.02543 0.02567 2.08638 A1 2.01434 0.00105 -0.00055 0.01522 0.01450 2.02884 A2 2.06977 0.00090 0.00036 0.01107 0.01112 2.08089 A3 2.14601 -0.00092 0.00162 -0.00964 -0.00918 2.13682 A4 1.91109 0.00267 -0.00248 0.03445 0.03219 1.94328 A5 1.94646 -0.00481 -0.00185 -0.02400 -0.02571 1.92075 A6 1.95536 0.00282 0.00133 -0.01643 -0.01567 1.93970 A7 1.89097 -0.00094 -0.00071 -0.00735 -0.00810 1.88287 A8 1.89624 -0.00300 0.00241 0.00027 0.00268 1.89892 A9 1.86167 0.00312 0.00163 0.01284 0.01449 1.87616 A10 2.12841 0.00292 0.00155 0.00224 0.00308 2.13149 A11 2.14158 -0.00243 0.00089 -0.02201 -0.02387 2.11771 A12 1.61368 -0.00507 -0.00522 -0.01596 -0.02127 1.59241 A13 1.99673 0.00019 0.00119 0.03264 0.03253 2.02926 A14 1.81198 -0.00004 0.00020 -0.00362 -0.00363 1.80835 A15 1.45612 0.00147 -0.00681 -0.04946 -0.05675 1.39937 A16 2.06976 0.00090 0.00036 0.01108 0.01112 2.08089 A17 2.01434 0.00105 -0.00055 0.01522 0.01450 2.02884 A18 2.14601 -0.00092 0.00162 -0.00965 -0.00919 2.13682 A19 1.61368 -0.00507 -0.00522 -0.01596 -0.02127 1.59240 A20 1.45611 0.00147 -0.00681 -0.04945 -0.05675 1.39936 A21 1.81199 -0.00004 0.00020 -0.00363 -0.00364 1.80835 A22 2.14158 -0.00243 0.00089 -0.02201 -0.02387 2.11771 A23 2.12841 0.00292 0.00155 0.00224 0.00308 2.13150 A24 1.99673 0.00019 0.00119 0.03264 0.03253 2.02926 A25 1.95536 0.00282 0.00133 -0.01643 -0.01567 1.93969 A26 1.86168 0.00312 0.00163 0.01283 0.01448 1.87616 A27 1.89623 -0.00300 0.00241 0.00027 0.00268 1.89892 A28 1.94646 -0.00481 -0.00185 -0.02400 -0.02571 1.92075 A29 1.91109 0.00267 -0.00248 0.03445 0.03219 1.94329 A30 1.89097 -0.00094 -0.00071 -0.00735 -0.00810 1.88287 D1 2.66050 -0.00378 -0.00113 -0.02182 -0.02302 2.63748 D2 0.56777 -0.00131 0.00287 -0.02009 -0.01722 0.55056 D3 -1.51764 -0.00391 0.00112 -0.00875 -0.00808 -1.52571 D4 -0.83095 -0.00031 0.00300 0.03371 0.03668 -0.79426 D5 -2.92367 0.00215 0.00700 0.03545 0.04248 -2.88119 D6 1.27410 -0.00045 0.00525 0.04678 0.05163 1.32573 D7 -0.15433 0.00073 0.00555 0.04263 0.04811 -0.10622 D8 -3.09107 -0.00344 -0.00857 -0.04030 -0.04865 -3.13973 D9 1.73009 -0.00200 0.00274 0.02813 0.03028 1.76038 D10 -2.93560 -0.00285 0.00149 -0.01517 -0.01377 -2.94937 D11 0.41085 -0.00702 -0.01263 -0.09809 -0.11053 0.30031 D12 -1.05117 -0.00558 -0.00132 -0.02967 -0.03160 -1.08277 D13 -0.93127 -0.00568 -0.00031 -0.06477 -0.06506 -0.99634 D14 -3.06577 -0.00353 0.00011 -0.03358 -0.03339 -3.09916 D15 1.18237 -0.00256 -0.00100 -0.03189 -0.03297 1.14940 D16 1.18237 -0.00256 -0.00100 -0.03189 -0.03297 1.14940 D17 -0.95212 -0.00041 -0.00058 -0.00070 -0.00130 -0.95343 D18 -2.98717 0.00055 -0.00169 0.00099 -0.00088 -2.98805 D19 -3.06576 -0.00353 0.00011 -0.03358 -0.03339 -3.09916 D20 1.08293 -0.00137 0.00054 -0.00239 -0.00172 1.08120 D21 -0.95212 -0.00041 -0.00058 -0.00070 -0.00130 -0.95342 D22 0.92955 -0.00373 0.00122 -0.00996 -0.00810 0.92145 D23 -1.21100 -0.00180 0.00068 0.00933 0.00991 -1.20109 D24 3.08990 -0.00232 0.00109 -0.01357 -0.01229 3.07761 D25 3.08990 -0.00232 0.00109 -0.01357 -0.01229 3.07761 D26 0.94935 -0.00039 0.00055 0.00572 0.00572 0.95507 D27 -1.03293 -0.00090 0.00095 -0.01718 -0.01648 -1.04941 D28 -1.21100 -0.00180 0.00068 0.00933 0.00991 -1.20109 D29 2.93163 0.00013 0.00014 0.02862 0.02792 2.95955 D30 0.94935 -0.00039 0.00055 0.00572 0.00572 0.95507 D31 1.73010 -0.00200 0.00274 0.02813 0.03028 1.76038 D32 -3.09107 -0.00344 -0.00857 -0.04030 -0.04866 -3.13973 D33 -0.15433 0.00073 0.00555 0.04263 0.04811 -0.10622 D34 -1.05117 -0.00558 -0.00132 -0.02967 -0.03160 -1.08277 D35 0.41084 -0.00702 -0.01263 -0.09810 -0.11054 0.30031 D36 -2.93560 -0.00285 0.00149 -0.01516 -0.01377 -2.94937 D37 -1.51764 -0.00391 0.00112 -0.00875 -0.00807 -1.52571 D38 0.56778 -0.00131 0.00287 -0.02009 -0.01722 0.55056 D39 2.66050 -0.00378 -0.00113 -0.02182 -0.02302 2.63748 D40 1.27410 -0.00045 0.00525 0.04678 0.05163 1.32573 D41 -2.92366 0.00215 0.00700 0.03544 0.04248 -2.88118 D42 -0.83094 -0.00031 0.00300 0.03371 0.03668 -0.79426 Item Value Threshold Converged? Maximum Force 0.063205 0.000015 NO RMS Force 0.010311 0.000010 NO Maximum Displacement 0.182454 0.000060 NO RMS Displacement 0.061286 0.000040 NO Predicted change in Energy=-1.518456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524654 -0.016081 -0.275193 2 1 0 -1.941340 0.042036 -1.287601 3 6 0 -0.824990 1.214638 0.226749 4 1 0 -0.891895 1.294797 1.325865 5 1 0 -1.289661 2.119397 -0.208758 6 6 0 -1.370317 -1.211141 0.298274 7 1 0 -1.736469 -2.134672 -0.169109 8 1 0 -0.960549 -1.308906 1.305288 9 6 0 1.524653 -0.016078 0.275194 10 1 0 1.941340 0.042039 1.287602 11 6 0 1.370321 -1.211139 -0.298275 12 1 0 0.960549 -1.308904 -1.305288 13 1 0 1.736472 -2.134672 0.169108 14 6 0 0.824989 1.214640 -0.226747 15 1 0 1.289658 2.119402 0.208758 16 1 0 0.891891 1.294798 -1.325866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096347 0.000000 3 C 1.502047 2.216865 0.000000 4 H 2.163832 3.082361 1.104065 0.000000 5 H 2.149396 2.429818 1.106424 1.786968 0.000000 6 C 1.334486 2.100362 2.487349 2.750373 3.369877 7 H 2.131794 2.455821 3.493619 3.835297 4.277653 8 H 2.118378 3.083840 2.747708 2.604689 3.762168 9 C 3.098580 3.802475 2.652891 2.943129 3.565786 10 H 3.802475 4.659064 3.186374 3.098078 4.122363 11 C 3.132024 3.676454 3.313523 3.746353 4.263330 12 H 2.984748 3.200986 3.450152 4.139296 4.244887 13 H 3.914176 4.515126 4.216906 4.472993 5.234250 14 C 2.652893 3.186375 1.711166 2.316187 2.300143 15 H 3.565789 4.122365 2.300143 2.585939 2.612893 16 H 2.943129 3.098076 2.316186 3.195868 2.585936 6 7 8 9 10 6 C 0.000000 7 H 1.097917 0.000000 8 H 1.091579 1.859512 0.000000 9 C 3.132022 3.914175 2.984749 0.000000 10 H 3.676452 4.515125 3.200988 1.096346 0.000000 11 C 2.804811 3.243723 2.830887 1.334487 2.100363 12 H 2.830885 3.040839 3.241253 2.118381 3.083841 13 H 3.243723 3.489371 3.040842 2.131799 2.455825 14 C 3.313522 4.216904 3.450153 1.502046 2.216864 15 H 4.263332 5.234250 4.244892 2.149398 2.429821 16 H 3.746352 4.472989 4.139297 2.163834 3.082363 11 12 13 14 15 11 C 0.000000 12 H 1.091580 0.000000 13 H 1.097920 1.859515 0.000000 14 C 2.487349 2.747708 3.493622 0.000000 15 H 3.369880 3.762171 4.277659 1.106426 0.000000 16 H 2.750375 2.604688 3.835301 1.104066 1.786969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520927 0.013348 -0.295097 2 1 0 1.924345 -0.044770 -1.312866 3 6 0 0.827882 -1.217371 0.215946 4 1 0 0.909147 -1.297530 1.314094 5 1 0 1.286820 -2.122130 -0.225598 6 6 0 1.374100 1.208408 0.280338 7 1 0 1.734113 2.131938 -0.191790 8 1 0 0.977529 1.306173 1.292621 9 6 0 -1.520926 0.013348 0.295098 10 1 0 -1.924344 -0.044769 1.312866 11 6 0 -1.374100 1.208409 -0.280339 12 1 0 -0.977526 1.306174 -1.292622 13 1 0 -1.734111 2.131943 0.191790 14 6 0 -0.827884 -1.217370 -0.215946 15 1 0 -1.286822 -2.122132 0.225596 16 1 0 -0.909146 -1.297528 -1.314096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418026 3.2959695 2.1648621 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1916596669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003861 -0.000003 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.590223266 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013567276 0.006230085 -0.007975638 2 1 -0.000304875 -0.000186823 0.004035915 3 6 0.018823778 0.002896398 -0.009673730 4 1 0.004780943 -0.000728518 -0.005880699 5 1 0.006405053 -0.003452540 0.003887491 6 6 -0.013813902 -0.009804385 0.005736422 7 1 0.000486226 0.005876042 0.003836071 8 1 0.000481415 -0.000830170 -0.004503889 9 6 -0.013566752 0.006227750 0.007974597 10 1 0.000304978 -0.000186733 -0.004035580 11 6 0.013813620 -0.009803998 -0.005735958 12 1 -0.000480832 -0.000830049 0.004504705 13 1 -0.000486584 0.005877445 -0.003836564 14 6 -0.018824303 0.002897733 0.009672926 15 1 -0.006405287 -0.003453500 -0.003887729 16 1 -0.004780754 -0.000728736 0.005881663 ------------------------------------------------------------------- Cartesian Forces: Max 0.018824303 RMS 0.007290907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036917700 RMS 0.004936557 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.60D-03 DEPred=-1.52D-02 R= 4.35D-01 Trust test= 4.35D-01 RLast= 5.23D-01 DXMaxT set to 2.09D+00 ITU= 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.00683 0.01146 0.01671 0.02277 Eigenvalues --- 0.02702 0.03188 0.04265 0.04842 0.05100 Eigenvalues --- 0.05298 0.05919 0.05987 0.06613 0.06696 Eigenvalues --- 0.06968 0.08259 0.08316 0.08508 0.09555 Eigenvalues --- 0.09738 0.12348 0.12484 0.14374 0.15131 Eigenvalues --- 0.15645 0.17006 0.22009 0.34407 0.36223 Eigenvalues --- 0.36481 0.36482 0.36485 0.36498 0.36611 Eigenvalues --- 0.36697 0.36700 0.36749 0.40908 0.43750 Eigenvalues --- 0.47454 0.57687 RFO step: Lambda=-1.46821752D-02 EMin= 5.91114265D-03 Quartic linear search produced a step of -0.30359. Iteration 1 RMS(Cart)= 0.04328557 RMS(Int)= 0.01793389 Iteration 2 RMS(Cart)= 0.02474735 RMS(Int)= 0.00061535 Iteration 3 RMS(Cart)= 0.00013418 RMS(Int)= 0.00061051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07180 -0.00362 -0.00475 -0.00117 -0.00592 2.06587 R2 2.83846 -0.00362 0.01576 0.01804 0.03381 2.87227 R3 2.52181 0.00521 -0.02644 0.06466 0.03824 2.56005 R4 2.08638 -0.00620 -0.00779 0.00250 -0.00529 2.08109 R5 2.09084 -0.00704 -0.01242 0.00640 -0.00602 2.08482 R6 3.23364 -0.03692 -0.08663 -0.28758 -0.37412 2.85951 R7 2.07476 -0.00674 -0.00978 0.00183 -0.00795 2.06681 R8 2.06278 -0.00390 -0.00781 0.00580 -0.00200 2.06078 R9 5.30033 0.00481 -0.08867 0.29203 0.20327 5.50360 R10 2.07179 -0.00362 -0.00475 -0.00117 -0.00592 2.06587 R11 2.52182 0.00521 -0.02644 0.06465 0.03824 2.56005 R12 2.83845 -0.00362 0.01576 0.01804 0.03381 2.87226 R13 2.06279 -0.00390 -0.00781 0.00580 -0.00200 2.06078 R14 2.07477 -0.00674 -0.00978 0.00183 -0.00795 2.06682 R15 2.09084 -0.00704 -0.01242 0.00640 -0.00602 2.08482 R16 2.08638 -0.00620 -0.00779 0.00250 -0.00529 2.08109 A1 2.02884 -0.00053 -0.00440 -0.00138 -0.00616 2.02268 A2 2.08089 -0.00083 -0.00338 0.01240 0.00873 2.08961 A3 2.13682 0.00208 0.00279 0.00460 0.00764 2.14446 A4 1.94328 0.00040 -0.00977 -0.01180 -0.02236 1.92093 A5 1.92075 0.00219 0.00780 -0.02762 -0.02038 1.90037 A6 1.93970 0.00374 0.00476 0.03507 0.03969 1.97938 A7 1.88287 0.00116 0.00246 -0.02518 -0.02323 1.85964 A8 1.89892 -0.00345 -0.00081 0.01905 0.01830 1.91721 A9 1.87616 -0.00432 -0.00440 0.00990 0.00581 1.88197 A10 2.13149 0.00123 -0.00094 0.00651 0.00620 2.13770 A11 2.11771 -0.00074 0.00725 -0.00123 0.00384 2.12156 A12 1.59241 -0.00598 0.00646 -0.07177 -0.06464 1.52777 A13 2.02926 -0.00032 -0.00988 0.00311 -0.00601 2.02325 A14 1.80835 0.00411 0.00110 0.05186 0.05282 1.86117 A15 1.39937 0.00038 0.01723 -0.05794 -0.03987 1.35950 A16 2.08089 -0.00083 -0.00338 0.01240 0.00872 2.08961 A17 2.02884 -0.00053 -0.00440 -0.00138 -0.00616 2.02268 A18 2.13682 0.00208 0.00279 0.00460 0.00764 2.14446 A19 1.59240 -0.00598 0.00646 -0.07177 -0.06464 1.52777 A20 1.39936 0.00038 0.01723 -0.05794 -0.03987 1.35950 A21 1.80835 0.00411 0.00110 0.05187 0.05283 1.86118 A22 2.11771 -0.00074 0.00725 -0.00123 0.00384 2.12156 A23 2.13150 0.00123 -0.00094 0.00651 0.00620 2.13770 A24 2.02926 -0.00032 -0.00988 0.00311 -0.00602 2.02325 A25 1.93969 0.00374 0.00476 0.03507 0.03969 1.97939 A26 1.87616 -0.00432 -0.00440 0.00990 0.00581 1.88198 A27 1.89892 -0.00345 -0.00081 0.01905 0.01829 1.91721 A28 1.92075 0.00219 0.00780 -0.02762 -0.02038 1.90038 A29 1.94329 0.00040 -0.00977 -0.01180 -0.02236 1.92093 A30 1.88287 0.00116 0.00246 -0.02518 -0.02323 1.85964 D1 2.63748 0.00146 0.00699 -0.03358 -0.02605 2.61143 D2 0.55056 -0.00168 0.00523 0.02360 0.02845 0.57901 D3 -1.52571 -0.00007 0.00245 0.00694 0.00950 -1.51621 D4 -0.79426 0.00410 -0.01114 0.02871 0.01790 -0.77637 D5 -2.88119 0.00096 -0.01290 0.08590 0.07240 -2.80879 D6 1.32573 0.00256 -0.01567 0.06923 0.05345 1.37918 D7 -0.10622 0.00128 -0.01461 0.04405 0.02945 -0.07677 D8 -3.13973 -0.00065 0.01477 -0.05203 -0.03731 3.10615 D9 1.76038 0.00251 -0.00919 0.06010 0.05127 1.81165 D10 -2.94937 -0.00150 0.00418 -0.01779 -0.01375 -2.96312 D11 0.30031 -0.00343 0.03356 -0.11387 -0.08051 0.21981 D12 -1.08277 -0.00027 0.00959 -0.00174 0.00808 -1.07469 D13 -0.99634 0.00091 0.01975 -0.04888 -0.02949 -1.02582 D14 -3.09916 -0.00126 0.01014 -0.04212 -0.03232 -3.13148 D15 1.14940 0.00151 0.01001 -0.02773 -0.01765 1.13175 D16 1.14940 0.00151 0.01001 -0.02773 -0.01764 1.13175 D17 -0.95343 -0.00066 0.00040 -0.02097 -0.02047 -0.97390 D18 -2.98805 0.00211 0.00027 -0.00658 -0.00580 -2.99385 D19 -3.09916 -0.00126 0.01014 -0.04212 -0.03232 -3.13147 D20 1.08120 -0.00342 0.00052 -0.03536 -0.03515 1.04606 D21 -0.95342 -0.00066 0.00040 -0.02097 -0.02047 -0.97390 D22 0.92145 -0.00044 0.00246 -0.00035 0.00430 0.92575 D23 -1.20109 -0.00080 -0.00301 -0.01743 -0.02031 -1.22140 D24 3.07761 -0.00021 0.00373 -0.00575 -0.00093 3.07669 D25 3.07761 -0.00021 0.00373 -0.00575 -0.00093 3.07668 D26 0.95507 -0.00056 -0.00174 -0.02283 -0.02554 0.92953 D27 -1.04941 0.00002 0.00500 -0.01114 -0.00616 -1.05557 D28 -1.20109 -0.00080 -0.00301 -0.01743 -0.02031 -1.22140 D29 2.95955 -0.00115 -0.00848 -0.03452 -0.04492 2.91464 D30 0.95507 -0.00056 -0.00174 -0.02283 -0.02554 0.92954 D31 1.76038 0.00251 -0.00919 0.06010 0.05128 1.81165 D32 -3.13973 -0.00065 0.01477 -0.05203 -0.03731 3.10615 D33 -0.10622 0.00128 -0.01461 0.04405 0.02945 -0.07677 D34 -1.08277 -0.00027 0.00959 -0.00174 0.00808 -1.07470 D35 0.30031 -0.00343 0.03356 -0.11387 -0.08051 0.21980 D36 -2.94937 -0.00150 0.00418 -0.01779 -0.01375 -2.96312 D37 -1.52571 -0.00007 0.00245 0.00694 0.00950 -1.51621 D38 0.55056 -0.00168 0.00523 0.02361 0.02845 0.57901 D39 2.63748 0.00146 0.00699 -0.03358 -0.02605 2.61143 D40 1.32573 0.00256 -0.01567 0.06923 0.05345 1.37918 D41 -2.88118 0.00096 -0.01290 0.08590 0.07240 -2.80878 D42 -0.79426 0.00410 -0.01114 0.02871 0.01790 -0.77636 Item Value Threshold Converged? Maximum Force 0.036918 0.000015 NO RMS Force 0.004937 0.000010 NO Maximum Displacement 0.197355 0.000060 NO RMS Displacement 0.060484 0.000040 NO Predicted change in Energy=-1.097696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494061 -0.006831 -0.295288 2 1 0 -1.918757 0.074793 -1.299323 3 6 0 -0.728984 1.208504 0.202536 4 1 0 -0.812718 1.284951 1.297949 5 1 0 -1.194881 2.118350 -0.212504 6 6 0 -1.423301 -1.217877 0.307733 7 1 0 -1.840903 -2.123204 -0.141928 8 1 0 -0.975871 -1.338614 1.294881 9 6 0 1.494060 -0.006829 0.295288 10 1 0 1.918758 0.074795 1.299322 11 6 0 1.423304 -1.217874 -0.307733 12 1 0 0.975871 -1.338613 -1.294880 13 1 0 1.840908 -2.123202 0.141926 14 6 0 0.728981 1.208504 -0.202534 15 1 0 1.194879 2.118352 0.212503 16 1 0 0.812712 1.284951 -1.297949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093213 0.000000 3 C 1.519938 2.226307 0.000000 4 H 2.161327 3.071421 1.101265 0.000000 5 H 2.147732 2.425138 1.103240 1.766938 0.000000 6 C 1.354722 2.121108 2.525958 2.759980 3.384262 7 H 2.150082 2.485320 3.529206 3.840043 4.291049 8 H 2.137944 3.101072 2.782442 2.628636 3.777668 9 C 3.045924 3.767860 2.535263 2.827588 3.464772 10 H 3.767861 4.634596 3.082008 2.987548 4.019513 11 C 3.158765 3.718011 3.283294 3.720503 4.241974 12 H 2.978824 3.221274 3.411244 4.099378 4.223066 13 H 3.973940 4.587316 4.208121 4.471424 5.228039 14 C 2.535263 3.082006 1.513190 2.152703 2.128184 15 H 3.464773 4.019512 2.128184 2.429649 2.427258 16 H 2.827584 2.987542 2.152701 3.062794 2.429644 6 7 8 9 10 6 C 0.000000 7 H 1.093711 0.000000 8 H 1.090519 1.851561 0.000000 9 C 3.158764 3.973938 2.978825 0.000000 10 H 3.718011 4.587314 3.221277 1.093213 0.000000 11 C 2.912380 3.391483 2.887731 1.354722 2.121107 12 H 2.887727 3.143103 3.242863 2.137944 3.101071 13 H 3.391484 3.692737 3.143108 2.150083 2.485320 14 C 3.283293 4.208118 3.411244 1.519936 2.226306 15 H 4.241975 5.228039 4.223069 2.147733 2.425140 16 H 3.720499 4.471418 4.099377 2.161327 3.071422 11 12 13 14 15 11 C 0.000000 12 H 1.090520 0.000000 13 H 1.093712 1.851562 0.000000 14 C 2.525957 2.782441 3.529206 0.000000 15 H 3.384261 3.777668 4.291051 1.103241 0.000000 16 H 2.759978 2.628634 3.840043 1.101266 1.766939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492425 0.003313 -0.303447 2 1 0 1.911630 -0.078311 -1.309787 3 6 0 0.730079 -1.212022 0.198550 4 1 0 0.819798 -1.288470 1.293489 5 1 0 1.193702 -2.121868 -0.219031 6 6 0 1.424961 1.214358 0.299952 7 1 0 1.840099 2.119686 -0.151983 8 1 0 0.982931 1.335095 1.289530 9 6 0 -1.492425 0.003310 0.303447 10 1 0 -1.911630 -0.078314 1.309786 11 6 0 -1.424964 1.214355 -0.299952 12 1 0 -0.982931 1.335094 -1.289529 13 1 0 -1.840106 2.119683 0.151982 14 6 0 -0.730077 -1.212022 -0.198549 15 1 0 -1.193700 -2.121871 0.219027 16 1 0 -0.819791 -1.288469 -1.293489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384512 3.3471800 2.1869001 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7117091997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 5.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001586 -0.000001 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.597241016 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012280524 -0.015192370 0.006861135 2 1 -0.001420741 -0.001217773 0.002565637 3 6 -0.032564577 -0.001578032 0.005344782 4 1 0.000913914 -0.001067634 -0.002097578 5 1 0.001115239 -0.001527451 0.003344454 6 6 -0.011460585 0.015466789 -0.006628706 7 1 -0.000791399 0.004580563 0.001625548 8 1 -0.000647119 0.000535859 -0.003342594 9 6 -0.012279892 -0.015192532 -0.006860666 10 1 0.001420771 -0.001217588 -0.002565521 11 6 0.011460238 0.015465468 0.006628200 12 1 0.000647432 0.000535976 0.003342898 13 1 0.000791163 0.004581248 -0.001625724 14 6 0.032564198 -0.001576768 -0.005345513 15 1 -0.001115426 -0.001527971 -0.003344475 16 1 -0.000913739 -0.001067783 0.002098122 ------------------------------------------------------------------- Cartesian Forces: Max 0.032564577 RMS 0.009133316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024807923 RMS 0.004746539 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -7.02D-03 DEPred=-1.10D-02 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 3.5216D+00 1.5426D+00 Trust test= 6.39D-01 RLast= 5.14D-01 DXMaxT set to 2.09D+00 ITU= 1 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.00706 0.01207 0.01616 0.02265 Eigenvalues --- 0.03078 0.03255 0.04094 0.04656 0.05100 Eigenvalues --- 0.05213 0.05733 0.06039 0.06279 0.06750 Eigenvalues --- 0.06863 0.08218 0.08381 0.08727 0.09984 Eigenvalues --- 0.10176 0.12772 0.13673 0.15331 0.15541 Eigenvalues --- 0.16931 0.18608 0.21952 0.33476 0.36223 Eigenvalues --- 0.36450 0.36482 0.36485 0.36498 0.36612 Eigenvalues --- 0.36697 0.36700 0.36736 0.40237 0.43632 Eigenvalues --- 0.47454 0.61419 RFO step: Lambda=-1.00807949D-02 EMin= 5.91022928D-03 Quartic linear search produced a step of -0.22764. Iteration 1 RMS(Cart)= 0.04152384 RMS(Int)= 0.01343861 Iteration 2 RMS(Cart)= 0.01904396 RMS(Int)= 0.00088797 Iteration 3 RMS(Cart)= 0.00006498 RMS(Int)= 0.00088714 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06587 -0.00190 0.00135 -0.00683 -0.00548 2.06039 R2 2.87227 -0.00700 -0.00770 0.00112 -0.00629 2.86598 R3 2.56005 -0.02249 -0.00871 -0.03374 -0.04246 2.51760 R4 2.08109 -0.00223 0.00120 -0.01238 -0.01118 2.06991 R5 2.08482 -0.00299 0.00137 -0.01626 -0.01489 2.06993 R6 2.85951 0.02481 0.08516 0.02861 0.11432 2.97383 R7 2.06681 -0.00416 0.00181 -0.01785 -0.01604 2.05077 R8 2.06078 -0.00335 0.00046 -0.01103 -0.01057 2.05021 R9 5.50360 0.00874 -0.04627 0.37414 0.32731 5.83091 R10 2.06587 -0.00190 0.00135 -0.00683 -0.00548 2.06039 R11 2.56005 -0.02249 -0.00870 -0.03374 -0.04245 2.51760 R12 2.87226 -0.00700 -0.00770 0.00112 -0.00629 2.86598 R13 2.06078 -0.00335 0.00046 -0.01103 -0.01057 2.05021 R14 2.06682 -0.00416 0.00181 -0.01785 -0.01604 2.05077 R15 2.08482 -0.00299 0.00137 -0.01626 -0.01489 2.06993 R16 2.08109 -0.00223 0.00120 -0.01239 -0.01118 2.06991 A1 2.02268 0.00125 0.00140 -0.00416 -0.00327 2.01940 A2 2.08961 -0.00177 -0.00199 -0.00437 -0.00683 2.08278 A3 2.14446 0.00099 -0.00174 0.03194 0.02699 2.17144 A4 1.92093 0.00033 0.00509 0.01064 0.01408 1.93501 A5 1.90037 0.00140 0.00464 0.02754 0.03212 1.93250 A6 1.97938 -0.00194 -0.00903 -0.01751 -0.02516 1.95422 A7 1.85964 -0.00061 0.00529 0.00847 0.01356 1.87320 A8 1.91721 0.00036 -0.00416 -0.02758 -0.03202 1.88520 A9 1.88197 0.00055 -0.00132 0.00051 -0.00126 1.88072 A10 2.13770 -0.00075 -0.00141 0.00834 0.00764 2.14534 A11 2.12156 0.00000 -0.00087 -0.00870 -0.01297 2.10858 A12 1.52777 0.00074 0.01471 -0.07414 -0.05927 1.46850 A13 2.02325 0.00071 0.00137 0.00365 0.00529 2.02854 A14 1.86117 0.00170 -0.01202 0.05756 0.04526 1.90644 A15 1.35950 -0.00135 0.00908 -0.06264 -0.05360 1.30590 A16 2.08961 -0.00177 -0.00199 -0.00438 -0.00683 2.08278 A17 2.02268 0.00125 0.00140 -0.00416 -0.00327 2.01941 A18 2.14446 0.00099 -0.00174 0.03194 0.02699 2.17144 A19 1.52777 0.00074 0.01471 -0.07414 -0.05927 1.46850 A20 1.35950 -0.00135 0.00908 -0.06264 -0.05360 1.30589 A21 1.86118 0.00170 -0.01203 0.05757 0.04527 1.90644 A22 2.12156 0.00000 -0.00087 -0.00870 -0.01297 2.10859 A23 2.13770 -0.00075 -0.00141 0.00834 0.00764 2.14534 A24 2.02325 0.00071 0.00137 0.00365 0.00529 2.02854 A25 1.97939 -0.00194 -0.00904 -0.01751 -0.02516 1.95422 A26 1.88198 0.00055 -0.00132 0.00051 -0.00125 1.88072 A27 1.91721 0.00036 -0.00416 -0.02758 -0.03202 1.88519 A28 1.90038 0.00140 0.00464 0.02754 0.03212 1.93250 A29 1.92093 0.00033 0.00509 0.01064 0.01408 1.93501 A30 1.85964 -0.00061 0.00529 0.00847 0.01355 1.87319 D1 2.61143 0.00020 0.00593 0.04137 0.04745 2.65888 D2 0.57901 -0.00006 -0.00648 0.00925 0.00271 0.58172 D3 -1.51621 -0.00049 -0.00216 0.00069 -0.00136 -1.51757 D4 -0.77637 0.00207 -0.00407 0.14740 0.14397 -0.63240 D5 -2.80879 0.00181 -0.01648 0.11528 0.09923 -2.70956 D6 1.37918 0.00138 -0.01217 0.10672 0.09516 1.47434 D7 -0.07677 -0.00014 -0.00670 0.03893 0.03215 -0.04462 D8 3.10615 0.00113 0.00849 -0.06055 -0.05152 3.05463 D9 1.81165 0.00225 -0.01167 0.06056 0.04869 1.86034 D10 -2.96312 -0.00250 0.00313 -0.07129 -0.06834 -3.03146 D11 0.21981 -0.00124 0.01833 -0.17077 -0.15201 0.06779 D12 -1.07469 -0.00011 -0.00184 -0.04966 -0.05181 -1.12650 D13 -1.02582 0.00081 0.00671 -0.02861 -0.02157 -1.04739 D14 -3.13148 -0.00011 0.00736 -0.05260 -0.04513 3.10658 D15 1.13175 0.00012 0.00402 -0.04830 -0.04375 1.08800 D16 1.13175 0.00012 0.00402 -0.04829 -0.04375 1.08801 D17 -0.97390 -0.00081 0.00466 -0.07229 -0.06731 -1.04121 D18 -2.99385 -0.00058 0.00132 -0.06798 -0.06593 -3.05978 D19 -3.13147 -0.00011 0.00736 -0.05260 -0.04513 3.10658 D20 1.04606 -0.00103 0.00800 -0.07659 -0.06869 0.97737 D21 -0.97390 -0.00081 0.00466 -0.07228 -0.06731 -1.04120 D22 0.92575 0.00004 -0.00098 -0.00049 -0.00078 0.92497 D23 -1.22140 -0.00001 0.00462 -0.02443 -0.02049 -1.24189 D24 3.07669 -0.00027 0.00021 -0.00779 -0.00717 3.06951 D25 3.07668 -0.00027 0.00021 -0.00779 -0.00717 3.06951 D26 0.92953 -0.00031 0.00581 -0.03173 -0.02688 0.90265 D27 -1.05557 -0.00057 0.00140 -0.01509 -0.01356 -1.06913 D28 -1.22140 -0.00001 0.00462 -0.02443 -0.02049 -1.24189 D29 2.91464 -0.00005 0.01022 -0.04836 -0.04020 2.87444 D30 0.92954 -0.00031 0.00581 -0.03173 -0.02688 0.90266 D31 1.81165 0.00225 -0.01167 0.06056 0.04869 1.86034 D32 3.10615 0.00113 0.00849 -0.06055 -0.05152 3.05463 D33 -0.07677 -0.00014 -0.00670 0.03893 0.03215 -0.04462 D34 -1.07470 -0.00011 -0.00184 -0.04966 -0.05180 -1.12650 D35 0.21980 -0.00124 0.01833 -0.17077 -0.15201 0.06779 D36 -2.96312 -0.00250 0.00313 -0.07129 -0.06835 -3.03147 D37 -1.51621 -0.00049 -0.00216 0.00069 -0.00136 -1.51757 D38 0.57901 -0.00006 -0.00648 0.00926 0.00272 0.58173 D39 2.61143 0.00020 0.00593 0.04137 0.04745 2.65888 D40 1.37918 0.00138 -0.01217 0.10672 0.09516 1.47434 D41 -2.80878 0.00181 -0.01648 0.11529 0.09923 -2.70955 D42 -0.77636 0.00207 -0.00407 0.14740 0.14397 -0.63239 Item Value Threshold Converged? Maximum Force 0.024808 0.000015 NO RMS Force 0.004747 0.000010 NO Maximum Displacement 0.236369 0.000060 NO RMS Displacement 0.053578 0.000040 NO Predicted change in Energy=-6.689220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495983 -0.016512 -0.301033 2 1 0 -1.917969 0.077388 -1.301980 3 6 0 -0.756099 1.201474 0.217802 4 1 0 -0.793503 1.244072 1.311684 5 1 0 -1.212672 2.122546 -0.160328 6 6 0 -1.512241 -1.202577 0.305507 7 1 0 -1.965982 -2.084293 -0.135407 8 1 0 -1.028320 -1.342026 1.266463 9 6 0 1.495982 -0.016509 0.301033 10 1 0 1.917971 0.077389 1.301978 11 6 0 1.512242 -1.202574 -0.305508 12 1 0 1.028318 -1.342026 -1.266461 13 1 0 1.965990 -2.084288 0.135404 14 6 0 0.756095 1.201474 -0.217799 15 1 0 1.212673 2.122546 0.160324 16 1 0 0.793494 1.244072 -1.311681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090313 0.000000 3 C 1.516611 2.218839 0.000000 4 H 2.164118 3.075193 1.095349 0.000000 5 H 2.162322 2.446116 1.095361 1.764720 0.000000 6 C 1.332256 2.094502 2.521687 2.741363 3.370933 7 H 2.126981 2.456840 3.519210 3.814026 4.273826 8 H 2.105407 3.066449 2.764631 2.597131 3.751396 9 C 3.051941 3.772735 2.561695 2.802182 3.482128 10 H 3.772737 4.636273 3.096716 2.951836 4.015212 11 C 3.233602 3.794418 3.346442 3.730663 4.301472 12 H 3.010172 3.270566 3.443337 4.080902 4.271864 13 H 4.056036 4.671622 4.267644 4.480671 5.280984 14 C 2.561694 3.096714 1.573683 2.177702 2.174332 15 H 3.482132 4.015211 2.174336 2.474285 2.446449 16 H 2.802175 2.951825 2.177698 3.066039 2.474274 6 7 8 9 10 6 C 0.000000 7 H 1.085223 0.000000 8 H 1.084924 1.842664 0.000000 9 C 3.233602 4.056033 3.010174 0.000000 10 H 3.794420 4.671620 3.270570 1.090313 0.000000 11 C 3.085585 3.592270 2.990818 1.332256 2.094501 12 H 2.990814 3.285738 3.262738 2.105407 3.066448 13 H 3.592274 3.941286 3.285747 2.126981 2.456838 14 C 3.346440 4.267640 3.443335 1.516609 2.218838 15 H 4.301474 5.280984 4.271867 2.162319 2.446117 16 H 3.730656 4.480662 4.080897 2.164116 3.075193 11 12 13 14 15 11 C 0.000000 12 H 1.084924 0.000000 13 H 1.085223 1.842662 0.000000 14 C 2.521685 2.764631 3.519208 0.000000 15 H 3.370930 3.751395 4.273823 1.095361 0.000000 16 H 2.741361 2.597131 3.814024 1.095349 1.764717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492030 0.012687 -0.320049 2 1 0 1.901242 -0.081213 -1.326286 3 6 0 0.758809 -1.205300 0.208160 4 1 0 0.810133 -1.247899 1.301477 5 1 0 1.210532 -2.126372 -0.175751 6 6 0 1.516007 1.198751 0.286236 7 1 0 1.964099 2.080467 -0.160418 8 1 0 1.044355 1.338199 1.253272 9 6 0 -1.492030 0.012684 0.320049 10 1 0 -1.901245 -0.081215 1.326284 11 6 0 -1.516008 1.198749 -0.286235 12 1 0 -1.044354 1.338201 -1.253269 13 1 0 -1.964107 2.080463 0.160416 14 6 0 -0.758807 -1.205299 -0.208159 15 1 0 -1.210535 -2.126372 0.175744 16 1 0 -0.810125 -1.247896 -1.301476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091200 3.1656100 2.1242070 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6016409159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 -0.005432 0.000000 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.603279285 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004183713 0.007584937 -0.001756699 2 1 -0.002334438 0.000240335 0.000326101 3 6 0.002432674 -0.006906379 -0.001427348 4 1 -0.001252819 -0.000933177 0.000905868 5 1 -0.001129680 0.000502547 0.000368885 6 6 -0.001602014 0.000186514 0.002201172 7 1 -0.002052784 -0.000000575 -0.001103395 8 1 -0.001729163 -0.000674009 0.002228081 9 6 -0.004183103 0.007583851 0.001757395 10 1 0.002334457 0.000240565 -0.000326162 11 6 0.001601911 0.000186380 -0.002201549 12 1 0.001729152 -0.000673844 -0.002228240 13 1 0.002052827 -0.000000742 0.001103714 14 6 -0.002433026 -0.006905774 0.001426669 15 1 0.001129266 0.000502713 -0.000368473 16 1 0.001253029 -0.000933342 -0.000906018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007584937 RMS 0.002626686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006949415 RMS 0.001557700 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.04D-03 DEPred=-6.69D-03 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 3.5216D+00 1.7441D+00 Trust test= 9.03D-01 RLast= 5.81D-01 DXMaxT set to 2.09D+00 ITU= 1 1 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.00738 0.01093 0.01583 0.02244 Eigenvalues --- 0.03070 0.03624 0.04097 0.04564 0.05133 Eigenvalues --- 0.05275 0.05878 0.06068 0.06175 0.06565 Eigenvalues --- 0.07112 0.07995 0.08263 0.09183 0.09682 Eigenvalues --- 0.10548 0.12669 0.13519 0.15700 0.15782 Eigenvalues --- 0.16692 0.19192 0.21907 0.34978 0.36222 Eigenvalues --- 0.36446 0.36482 0.36485 0.36498 0.36625 Eigenvalues --- 0.36697 0.36700 0.36740 0.41522 0.43635 Eigenvalues --- 0.47454 0.59800 RFO step: Lambda=-3.78445383D-03 EMin= 5.76352242D-03 Quartic linear search produced a step of 0.15335. Iteration 1 RMS(Cart)= 0.06092186 RMS(Int)= 0.01328773 Iteration 2 RMS(Cart)= 0.01868235 RMS(Int)= 0.00069467 Iteration 3 RMS(Cart)= 0.00007298 RMS(Int)= 0.00069326 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00069326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00062 -0.00084 0.00470 0.00386 2.06426 R2 2.86598 -0.00695 -0.00096 -0.00972 -0.01034 2.85564 R3 2.51760 0.00125 -0.00651 -0.00404 -0.01082 2.50677 R4 2.06991 0.00091 -0.00171 0.00897 0.00726 2.07717 R5 2.06993 0.00077 -0.00228 0.01186 0.00958 2.07951 R6 2.97383 -0.00183 0.01753 -0.02828 -0.01075 2.96308 R7 2.05077 0.00131 -0.00246 0.00895 0.00649 2.05726 R8 2.05021 0.00129 -0.00162 0.00693 0.00531 2.05551 R9 5.83091 0.00565 0.05019 0.28015 0.33025 6.16116 R10 2.06039 0.00062 -0.00084 0.00470 0.00386 2.06426 R11 2.51760 0.00125 -0.00651 -0.00404 -0.01082 2.50677 R12 2.86598 -0.00695 -0.00096 -0.00972 -0.01034 2.85564 R13 2.05021 0.00129 -0.00162 0.00693 0.00531 2.05551 R14 2.05077 0.00131 -0.00246 0.00895 0.00649 2.05727 R15 2.06993 0.00077 -0.00228 0.01187 0.00958 2.07951 R16 2.06991 0.00091 -0.00171 0.00897 0.00726 2.07717 A1 2.01940 0.00106 -0.00050 0.01139 0.00919 2.02860 A2 2.08278 0.00020 -0.00105 0.00473 0.00189 2.08467 A3 2.17144 -0.00117 0.00414 -0.00703 -0.00325 2.16819 A4 1.93501 -0.00056 0.00216 -0.01105 -0.00861 1.92640 A5 1.93250 -0.00173 0.00493 -0.02381 -0.01939 1.91311 A6 1.95422 0.00156 -0.00386 0.01234 0.00790 1.96212 A7 1.87320 0.00000 0.00208 -0.01335 -0.01171 1.86149 A8 1.88520 0.00045 -0.00491 0.02959 0.02430 1.90950 A9 1.88072 0.00028 -0.00019 0.00687 0.00740 1.88811 A10 2.14534 -0.00061 0.00117 -0.01260 -0.01104 2.13430 A11 2.10858 0.00065 -0.00199 0.00231 -0.00139 2.10719 A12 1.46850 -0.00142 -0.00909 -0.02280 -0.03302 1.43548 A13 2.02854 0.00003 0.00081 0.00930 0.01028 2.03883 A14 1.90644 0.00165 0.00694 0.02627 0.03311 1.93955 A15 1.30590 0.00182 -0.00822 -0.02260 -0.02969 1.27621 A16 2.08278 0.00020 -0.00105 0.00473 0.00189 2.08467 A17 2.01941 0.00106 -0.00050 0.01139 0.00919 2.02860 A18 2.17144 -0.00117 0.00414 -0.00703 -0.00325 2.16819 A19 1.46850 -0.00142 -0.00909 -0.02281 -0.03302 1.43548 A20 1.30589 0.00182 -0.00822 -0.02260 -0.02968 1.27621 A21 1.90644 0.00165 0.00694 0.02627 0.03311 1.93955 A22 2.10859 0.00065 -0.00199 0.00231 -0.00140 2.10719 A23 2.14534 -0.00061 0.00117 -0.01260 -0.01104 2.13430 A24 2.02854 0.00003 0.00081 0.00930 0.01028 2.03883 A25 1.95422 0.00156 -0.00386 0.01234 0.00790 1.96212 A26 1.88072 0.00028 -0.00019 0.00686 0.00739 1.88811 A27 1.88519 0.00046 -0.00491 0.02960 0.02431 1.90950 A28 1.93250 -0.00173 0.00493 -0.02381 -0.01939 1.91311 A29 1.93501 -0.00056 0.00216 -0.01106 -0.00861 1.92640 A30 1.87319 0.00000 0.00208 -0.01335 -0.01170 1.86149 D1 2.65888 -0.00137 0.00728 -0.05678 -0.04967 2.60921 D2 0.58172 0.00011 0.00042 -0.01761 -0.01783 0.56389 D3 -1.51757 -0.00012 -0.00021 -0.01827 -0.01913 -1.53670 D4 -0.63240 -0.00063 0.02208 0.01448 0.03634 -0.59606 D5 -2.70956 0.00085 0.01522 0.05366 0.06817 -2.64139 D6 1.47434 0.00063 0.01459 0.05299 0.06688 1.54122 D7 -0.04462 -0.00011 0.00493 0.09214 0.09682 0.05220 D8 3.05463 0.00187 -0.00790 0.06350 0.05516 3.10979 D9 1.86034 0.00086 0.00747 0.10730 0.11414 1.97447 D10 -3.03146 -0.00094 -0.01048 0.01798 0.00766 -3.02380 D11 0.06779 0.00104 -0.02331 -0.01066 -0.03399 0.03380 D12 -1.12650 0.00003 -0.00794 0.03315 0.02498 -1.10152 D13 -1.04739 -0.00198 -0.00331 -0.09864 -0.10310 -1.15050 D14 3.10658 -0.00099 -0.00692 -0.08131 -0.08885 3.01773 D15 1.08800 -0.00137 -0.00671 -0.08438 -0.09171 0.99629 D16 1.08801 -0.00137 -0.00671 -0.08438 -0.09171 0.99629 D17 -1.04121 -0.00039 -0.01032 -0.06705 -0.07746 -1.11866 D18 -3.05978 -0.00077 -0.01011 -0.07011 -0.08032 -3.14010 D19 3.10658 -0.00099 -0.00692 -0.08132 -0.08885 3.01773 D20 0.97737 -0.00001 -0.01053 -0.06399 -0.07459 0.90278 D21 -1.04120 -0.00039 -0.01032 -0.06705 -0.07746 -1.11866 D22 0.92497 0.00088 -0.00012 -0.03369 -0.03202 0.89295 D23 -1.24189 0.00017 -0.00314 -0.05221 -0.05503 -1.29692 D24 3.06951 -0.00010 -0.00110 -0.05234 -0.05268 3.01683 D25 3.06951 -0.00010 -0.00110 -0.05234 -0.05268 3.01683 D26 0.90265 -0.00081 -0.00412 -0.07087 -0.07569 0.82696 D27 -1.06913 -0.00108 -0.00208 -0.07100 -0.07334 -1.14247 D28 -1.24189 0.00017 -0.00314 -0.05222 -0.05503 -1.29692 D29 2.87444 -0.00055 -0.00616 -0.07074 -0.07805 2.79639 D30 0.90266 -0.00081 -0.00412 -0.07087 -0.07570 0.82696 D31 1.86034 0.00086 0.00747 0.10730 0.11413 1.97448 D32 3.05463 0.00187 -0.00790 0.06350 0.05516 3.10979 D33 -0.04462 -0.00011 0.00493 0.09214 0.09682 0.05220 D34 -1.12650 0.00003 -0.00794 0.03315 0.02498 -1.10152 D35 0.06779 0.00104 -0.02331 -0.01066 -0.03399 0.03380 D36 -3.03147 -0.00094 -0.01048 0.01799 0.00767 -3.02380 D37 -1.51757 -0.00012 -0.00021 -0.01827 -0.01913 -1.53670 D38 0.58173 0.00011 0.00042 -0.01762 -0.01784 0.56389 D39 2.65888 -0.00137 0.00728 -0.05678 -0.04967 2.60921 D40 1.47434 0.00063 0.01459 0.05299 0.06688 1.54122 D41 -2.70955 0.00085 0.01522 0.05365 0.06817 -2.64139 D42 -0.63239 -0.00063 0.02208 0.01448 0.03633 -0.59606 Item Value Threshold Converged? Maximum Force 0.006949 0.000015 NO RMS Force 0.001558 0.000010 NO Maximum Displacement 0.228818 0.000060 NO RMS Displacement 0.072391 0.000040 NO Predicted change in Energy=-2.445484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527520 -0.001957 -0.307947 2 1 0 -2.000846 0.145664 -1.281301 3 6 0 -0.746500 1.170125 0.239562 4 1 0 -0.777464 1.170898 1.338315 5 1 0 -1.212789 2.110904 -0.089768 6 6 0 -1.605596 -1.187515 0.281994 7 1 0 -2.087067 -2.041766 -0.190887 8 1 0 -1.117161 -1.366279 1.237313 9 6 0 1.527520 -0.001956 0.307948 10 1 0 2.000845 0.145666 1.281301 11 6 0 1.605599 -1.187514 -0.281995 12 1 0 1.117162 -1.366278 -1.237313 13 1 0 2.087072 -2.041764 0.190886 14 6 0 0.746498 1.170125 -0.239562 15 1 0 1.212784 2.110905 0.089768 16 1 0 0.777461 1.170897 -1.338315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092358 0.000000 3 C 1.511137 2.221695 0.000000 4 H 2.156004 3.067598 1.099190 0.000000 5 H 2.147286 2.429599 1.100431 1.764239 0.000000 6 C 1.326528 2.092243 2.509644 2.713620 3.342465 7 H 2.118400 2.445667 3.506943 3.791402 4.244909 8 H 2.101809 3.067620 2.750680 2.561808 3.723048 9 C 3.116505 3.872579 2.559222 2.783918 3.483052 10 H 3.872579 4.751890 3.111695 2.961985 4.008670 11 C 3.350023 3.972709 3.370883 3.723775 4.342789 12 H 3.117601 3.465527 3.476743 4.081756 4.340084 13 H 4.180302 4.864488 4.283425 4.454588 5.311544 14 C 2.559221 3.111693 1.567993 2.193663 2.178602 15 H 3.483049 4.008668 2.178601 2.530528 2.432209 16 H 2.783916 2.961983 2.193663 3.095504 2.530530 6 7 8 9 10 6 C 0.000000 7 H 1.088658 0.000000 8 H 1.087731 1.853849 0.000000 9 C 3.350021 4.180299 3.117601 0.000000 10 H 3.972708 4.864486 3.465526 1.092358 0.000000 11 C 3.260346 3.791283 3.123088 1.326528 2.092244 12 H 3.123086 3.437787 3.334063 2.101809 3.067620 13 H 3.791284 4.191561 3.437790 2.118400 2.445668 14 C 3.370880 4.283422 3.476741 1.511137 2.221695 15 H 4.342787 5.311540 4.340082 2.147287 2.429600 16 H 3.723772 4.454584 4.081755 2.156004 3.067598 11 12 13 14 15 11 C 0.000000 12 H 1.087732 0.000000 13 H 1.088658 1.853850 0.000000 14 C 2.509644 2.750680 3.506944 0.000000 15 H 3.342466 3.723048 4.244910 1.100431 0.000000 16 H 2.713619 2.561807 3.791402 1.099190 1.764240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524888 -0.002244 -0.320729 2 1 0 1.990045 -0.149864 -1.298012 3 6 0 0.748481 -1.174327 0.233302 4 1 0 0.788645 -1.175100 1.331757 5 1 0 1.211997 -2.115105 -0.099922 6 6 0 1.607900 1.183314 0.268539 7 1 0 2.085393 2.037566 -0.208358 8 1 0 1.127482 1.362077 1.227915 9 6 0 -1.524888 -0.002248 0.320729 10 1 0 -1.990045 -0.149870 1.298013 11 6 0 -1.607905 1.183310 -0.268539 12 1 0 -1.127486 1.362075 -1.227914 13 1 0 -2.085402 2.037560 0.208358 14 6 0 -0.748477 -1.174328 -0.233302 15 1 0 -1.211988 -2.115108 0.099921 16 1 0 -0.788641 -1.175100 -1.331758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7557952 2.9649818 2.0586029 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4756935724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000241 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.605612107 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527381 0.010429239 -0.003035982 2 1 0.001293929 -0.000374705 0.000222638 3 6 -0.001341717 0.000359598 -0.002421816 4 1 0.001422084 -0.000944640 -0.001491387 5 1 0.001350427 -0.001074627 0.001038713 6 6 0.000981264 -0.008755441 0.002391358 7 1 -0.002198156 0.001513727 0.001802069 8 1 -0.001881547 -0.001153402 0.000257438 9 6 -0.000527565 0.010429162 0.003035862 10 1 -0.001293860 -0.000374727 -0.000222601 11 6 -0.000981364 -0.008755417 -0.002391171 12 1 0.001881695 -0.001153374 -0.000257360 13 1 0.002198055 0.001513943 -0.001802191 14 6 0.001341740 0.000360095 0.002421599 15 1 -0.001350259 -0.001074862 -0.001038849 16 1 -0.001422106 -0.000944569 0.001491679 ------------------------------------------------------------------- Cartesian Forces: Max 0.010429239 RMS 0.003134256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008860142 RMS 0.001703118 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.33D-03 DEPred=-2.45D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 3.5216D+00 1.6542D+00 Trust test= 9.54D-01 RLast= 5.51D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00965 0.01219 0.01750 0.02234 Eigenvalues --- 0.03010 0.03814 0.03999 0.04568 0.04630 Eigenvalues --- 0.05153 0.05648 0.05980 0.06075 0.06345 Eigenvalues --- 0.07739 0.07824 0.08286 0.09414 0.09864 Eigenvalues --- 0.10493 0.12774 0.13474 0.15886 0.15899 Eigenvalues --- 0.16242 0.19500 0.21877 0.35517 0.36297 Eigenvalues --- 0.36473 0.36482 0.36485 0.36498 0.36617 Eigenvalues --- 0.36697 0.36700 0.36751 0.38547 0.43888 Eigenvalues --- 0.47454 0.64527 RFO step: Lambda=-2.75160412D-03 EMin= 3.73004033D-03 Quartic linear search produced a step of 0.29595. Iteration 1 RMS(Cart)= 0.06740167 RMS(Int)= 0.00895986 Iteration 2 RMS(Cart)= 0.01250008 RMS(Int)= 0.00053794 Iteration 3 RMS(Cart)= 0.00003286 RMS(Int)= 0.00053756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06426 -0.00081 0.00114 -0.00254 -0.00139 2.06287 R2 2.85564 -0.00225 -0.00306 -0.01015 -0.01304 2.84259 R3 2.50677 0.00886 -0.00320 0.01535 0.01195 2.51873 R4 2.07717 -0.00153 0.00215 -0.00571 -0.00356 2.07361 R5 2.07951 -0.00180 0.00284 -0.00819 -0.00536 2.07416 R6 2.96308 -0.00380 -0.00318 -0.02211 -0.02546 2.93762 R7 2.05726 -0.00100 0.00192 -0.00525 -0.00332 2.05394 R8 2.05551 -0.00043 0.00157 -0.00105 0.00052 2.05603 R9 6.16116 0.00319 0.09774 0.18906 0.28688 6.44804 R10 2.06426 -0.00081 0.00114 -0.00254 -0.00139 2.06287 R11 2.50677 0.00886 -0.00320 0.01535 0.01195 2.51873 R12 2.85564 -0.00225 -0.00306 -0.01015 -0.01304 2.84259 R13 2.05551 -0.00043 0.00157 -0.00105 0.00052 2.05603 R14 2.05727 -0.00100 0.00192 -0.00525 -0.00333 2.05394 R15 2.07951 -0.00180 0.00284 -0.00819 -0.00536 2.07416 R16 2.07717 -0.00153 0.00215 -0.00571 -0.00356 2.07361 A1 2.02860 -0.00008 0.00272 -0.00623 -0.00431 2.02429 A2 2.08467 0.00003 0.00056 -0.00243 -0.00269 2.08197 A3 2.16819 0.00005 -0.00096 0.00951 0.00850 2.17670 A4 1.92640 0.00027 -0.00255 -0.00267 -0.00468 1.92173 A5 1.91311 0.00005 -0.00574 0.00986 0.00408 1.91718 A6 1.96212 0.00092 0.00234 -0.00857 -0.00742 1.95470 A7 1.86149 0.00048 -0.00346 0.00477 0.00111 1.86260 A8 1.90950 -0.00134 0.00719 -0.01485 -0.00785 1.90166 A9 1.88811 -0.00043 0.00219 0.01247 0.01544 1.90356 A10 2.13430 0.00045 -0.00327 0.00763 0.00519 2.13948 A11 2.10719 0.00037 -0.00041 0.00138 -0.00019 2.10700 A12 1.43548 -0.00108 -0.00977 -0.03384 -0.04444 1.39104 A13 2.03883 -0.00063 0.00304 -0.00542 -0.00293 2.03589 A14 1.93955 0.00171 0.00980 0.08118 0.09101 2.03056 A15 1.27621 0.00185 -0.00879 0.00085 -0.00699 1.26922 A16 2.08467 0.00003 0.00056 -0.00243 -0.00269 2.08197 A17 2.02860 -0.00008 0.00272 -0.00623 -0.00431 2.02429 A18 2.16819 0.00005 -0.00096 0.00951 0.00850 2.17670 A19 1.43548 -0.00108 -0.00977 -0.03384 -0.04444 1.39104 A20 1.27621 0.00185 -0.00878 0.00085 -0.00699 1.26922 A21 1.93955 0.00171 0.00980 0.08118 0.09101 2.03056 A22 2.10719 0.00037 -0.00041 0.00138 -0.00019 2.10700 A23 2.13430 0.00045 -0.00327 0.00763 0.00519 2.13948 A24 2.03883 -0.00063 0.00304 -0.00542 -0.00293 2.03589 A25 1.96212 0.00092 0.00234 -0.00856 -0.00742 1.95470 A26 1.88811 -0.00043 0.00219 0.01248 0.01545 1.90356 A27 1.90950 -0.00134 0.00719 -0.01485 -0.00785 1.90166 A28 1.91311 0.00005 -0.00574 0.00986 0.00407 1.91718 A29 1.92640 0.00027 -0.00255 -0.00267 -0.00468 1.92173 A30 1.86149 0.00048 -0.00346 0.00477 0.00111 1.86260 D1 2.60921 0.00063 -0.01470 0.07308 0.05829 2.66750 D2 0.56389 -0.00015 -0.00528 0.06291 0.05726 0.62115 D3 -1.53670 -0.00024 -0.00566 0.04597 0.03980 -1.49690 D4 -0.59606 0.00068 0.01075 0.08837 0.09877 -0.49729 D5 -2.64139 -0.00009 0.02018 0.07820 0.09774 -2.54365 D6 1.54122 -0.00019 0.01979 0.06126 0.08028 1.62149 D7 0.05220 -0.00196 0.02865 -0.06710 -0.03866 0.01354 D8 3.10979 0.00079 0.01632 -0.01510 0.00073 3.11053 D9 1.97447 -0.00057 0.03378 0.00876 0.04232 2.01679 D10 -3.02380 -0.00201 0.00227 -0.08274 -0.08034 -3.10414 D11 0.03380 0.00074 -0.01006 -0.03074 -0.04095 -0.00715 D12 -1.10152 -0.00062 0.00739 -0.00688 0.00063 -1.10089 D13 -1.15050 -0.00022 -0.03051 -0.05836 -0.08946 -1.23996 D14 3.01773 -0.00058 -0.02629 -0.07380 -0.10039 2.91735 D15 0.99629 -0.00019 -0.02714 -0.07838 -0.10595 0.89034 D16 0.99629 -0.00019 -0.02714 -0.07838 -0.10595 0.89034 D17 -1.11866 -0.00055 -0.02292 -0.09382 -0.11687 -1.23554 D18 -3.14010 -0.00017 -0.02377 -0.09840 -0.12244 3.02064 D19 3.01773 -0.00058 -0.02630 -0.07379 -0.10039 2.91735 D20 0.90278 -0.00093 -0.02208 -0.08923 -0.11131 0.79147 D21 -1.11866 -0.00055 -0.02292 -0.09381 -0.11687 -1.23554 D22 0.89295 -0.00042 -0.00948 -0.02374 -0.03165 0.86129 D23 -1.29692 -0.00064 -0.01629 -0.04084 -0.05648 -1.35340 D24 3.01683 -0.00021 -0.01559 -0.02168 -0.03696 2.97986 D25 3.01683 -0.00021 -0.01559 -0.02168 -0.03696 2.97987 D26 0.82696 -0.00043 -0.02240 -0.03878 -0.06179 0.76517 D27 -1.14247 0.00000 -0.02171 -0.01963 -0.04227 -1.18475 D28 -1.29692 -0.00064 -0.01629 -0.04083 -0.05648 -1.35340 D29 2.79639 -0.00086 -0.02310 -0.05793 -0.08130 2.71510 D30 0.82696 -0.00043 -0.02240 -0.03878 -0.06179 0.76517 D31 1.97448 -0.00057 0.03378 0.00877 0.04232 2.01680 D32 3.10979 0.00079 0.01632 -0.01510 0.00073 3.11052 D33 0.05220 -0.00196 0.02865 -0.06710 -0.03866 0.01354 D34 -1.10152 -0.00062 0.00739 -0.00688 0.00064 -1.10089 D35 0.03380 0.00074 -0.01006 -0.03074 -0.04095 -0.00716 D36 -3.02380 -0.00201 0.00227 -0.08274 -0.08035 -3.10415 D37 -1.53670 -0.00024 -0.00566 0.04597 0.03980 -1.49690 D38 0.56389 -0.00015 -0.00528 0.06291 0.05726 0.62115 D39 2.60921 0.00063 -0.01470 0.07308 0.05829 2.66750 D40 1.54122 -0.00019 0.01979 0.06126 0.08028 1.62149 D41 -2.64139 -0.00009 0.02017 0.07821 0.09774 -2.54364 D42 -0.59606 0.00068 0.01075 0.08837 0.09877 -0.49729 Item Value Threshold Converged? Maximum Force 0.008860 0.000015 NO RMS Force 0.001703 0.000010 NO Maximum Displacement 0.300031 0.000060 NO RMS Displacement 0.074880 0.000040 NO Predicted change in Energy=-1.752672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534289 0.014670 -0.316263 2 1 0 -1.997020 0.200266 -1.287381 3 6 0 -0.732662 1.149837 0.259507 4 1 0 -0.722816 1.087115 1.354976 5 1 0 -1.204139 2.107047 0.002261 6 6 0 -1.685963 -1.176973 0.261214 7 1 0 -2.245835 -1.985048 -0.202366 8 1 0 -1.211143 -1.396841 1.215133 9 6 0 1.534288 0.014671 0.316263 10 1 0 1.997021 0.200269 1.287381 11 6 0 1.685964 -1.176972 -0.261214 12 1 0 1.211144 -1.396842 -1.215132 13 1 0 2.245842 -1.985045 0.202363 14 6 0 0.732658 1.149838 -0.259506 15 1 0 1.204136 2.107048 -0.002262 16 1 0 0.722811 1.087115 -1.354975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091621 0.000000 3 C 1.504235 2.212047 0.000000 4 H 2.145150 3.064661 1.097307 0.000000 5 H 2.142078 2.434676 1.097597 1.761185 0.000000 6 C 1.332853 2.095636 2.514524 2.692594 3.329264 7 H 2.125592 2.452502 3.511485 3.766044 4.227558 8 H 2.107595 3.070982 2.761835 2.535362 3.707876 9 C 3.133090 3.882816 2.535919 2.706212 3.460581 10 H 3.882817 4.752027 3.067470 2.861569 3.941416 11 C 3.434104 4.063764 3.396313 3.679726 4.382568 12 H 3.215234 3.584451 3.526828 4.063951 4.426384 13 H 4.307809 4.999680 4.324608 4.424885 5.356083 14 C 2.535917 3.067467 1.554522 2.174602 2.176225 15 H 3.460580 3.941415 2.176227 2.568171 2.408280 16 H 2.706208 2.861565 2.174601 3.071429 2.568169 6 7 8 9 10 6 C 0.000000 7 H 1.086898 0.000000 8 H 1.088006 1.850912 0.000000 9 C 3.434103 4.307805 3.215234 0.000000 10 H 4.063764 4.999678 3.584452 1.091621 0.000000 11 C 3.412158 4.014411 3.259014 1.332854 2.095637 12 H 3.259012 3.649984 3.431276 2.107596 3.070983 13 H 4.014415 4.509874 3.649990 2.125593 2.452503 14 C 3.396310 4.324603 3.526825 1.504235 2.212047 15 H 4.382566 5.356080 4.426383 2.142078 2.434677 16 H 3.679722 4.424879 4.063948 2.145149 3.064661 11 12 13 14 15 11 C 0.000000 12 H 1.088006 0.000000 13 H 1.086898 1.850912 0.000000 14 C 2.514526 2.761837 3.511486 0.000000 15 H 3.329265 3.707876 4.227558 1.097597 0.000000 16 H 2.692594 2.535363 3.766044 1.097307 1.761184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531900 -0.017375 -0.327639 2 1 0 1.987413 -0.202971 -1.302164 3 6 0 0.734568 -1.152543 0.254063 4 1 0 0.732851 -1.089822 1.349575 5 1 0 1.204124 -2.109753 -0.006675 6 6 0 1.687853 1.174268 0.248697 7 1 0 2.244270 1.982343 -0.219024 8 1 0 1.220125 1.394135 1.206113 9 6 0 -1.531900 -0.017379 0.327639 10 1 0 -1.987413 -0.202977 1.302163 11 6 0 -1.687857 1.174265 -0.248696 12 1 0 -1.220128 1.394135 -1.206111 13 1 0 -2.244280 1.982337 0.219023 14 6 0 -0.734563 -1.152544 -0.254063 15 1 0 -1.204119 -2.109755 0.006672 16 1 0 -0.732845 -1.089821 -1.349575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8600648 2.8313943 2.0131203 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8234563802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.63D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001881 0.000000 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.607400416 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004212466 0.001437964 0.000047840 2 1 0.000704297 -0.000533166 -0.000282646 3 6 -0.000688072 0.000064299 0.001238917 4 1 0.000243453 -0.000093897 -0.000004907 5 1 0.000366628 0.000171020 -0.000313192 6 6 0.001509869 -0.001091765 0.000851292 7 1 -0.000562727 0.000545280 -0.000298870 8 1 -0.001984106 -0.000499715 0.000444309 9 6 0.004212263 0.001437336 -0.000048359 10 1 -0.000704242 -0.000533177 0.000282584 11 6 -0.001509878 -0.001090844 -0.000850858 12 1 0.001984114 -0.000499634 -0.000444325 13 1 0.000562632 0.000545261 0.000298948 14 6 0.000688460 0.000063888 -0.001238904 15 1 -0.000366765 0.000171046 0.000313307 16 1 -0.000243458 -0.000093898 0.000004865 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212466 RMS 0.001160065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051705 RMS 0.000617755 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -1.79D-03 DEPred=-1.75D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 3.5216D+00 1.7173D+00 Trust test= 1.02D+00 RLast= 5.72D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.01068 0.01229 0.01730 0.02232 Eigenvalues --- 0.02966 0.03667 0.03878 0.04014 0.04770 Eigenvalues --- 0.05075 0.05484 0.05720 0.05906 0.06362 Eigenvalues --- 0.07558 0.07651 0.08271 0.09655 0.09947 Eigenvalues --- 0.10746 0.12797 0.13342 0.15809 0.15922 Eigenvalues --- 0.16012 0.19778 0.21822 0.35530 0.36263 Eigenvalues --- 0.36471 0.36482 0.36485 0.36498 0.36617 Eigenvalues --- 0.36697 0.36700 0.36763 0.39969 0.44023 Eigenvalues --- 0.47454 0.63168 RFO step: Lambda=-7.59540357D-04 EMin= 3.56888826D-03 Quartic linear search produced a step of 0.36231. Iteration 1 RMS(Cart)= 0.05444980 RMS(Int)= 0.00183258 Iteration 2 RMS(Cart)= 0.00249289 RMS(Int)= 0.00044370 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00044370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 -0.00014 -0.00050 0.00063 0.00013 2.06299 R2 2.84259 0.00105 -0.00473 0.00078 -0.00373 2.83886 R3 2.51873 0.00073 0.00433 -0.00074 0.00334 2.52207 R4 2.07361 0.00000 -0.00129 0.00162 0.00033 2.07394 R5 2.07416 0.00007 -0.00194 0.00266 0.00072 2.07488 R6 2.93762 0.00182 -0.00922 0.01390 0.00445 2.94207 R7 2.05394 0.00001 -0.00120 0.00156 0.00036 2.05430 R8 2.05603 -0.00038 0.00019 -0.00032 -0.00013 2.05590 R9 6.44804 0.00305 0.10394 0.11247 0.21652 6.66456 R10 2.06287 -0.00014 -0.00050 0.00063 0.00013 2.06299 R11 2.51873 0.00072 0.00433 -0.00074 0.00334 2.52207 R12 2.84259 0.00105 -0.00473 0.00078 -0.00373 2.83886 R13 2.05603 -0.00038 0.00019 -0.00032 -0.00013 2.05590 R14 2.05394 0.00001 -0.00120 0.00156 0.00036 2.05430 R15 2.07416 0.00007 -0.00194 0.00266 0.00072 2.07488 R16 2.07361 0.00000 -0.00129 0.00162 0.00033 2.07394 A1 2.02429 0.00040 -0.00156 0.00015 -0.00162 2.02267 A2 2.08197 -0.00006 -0.00098 -0.00524 -0.00646 2.07551 A3 2.17670 -0.00036 0.00308 0.00474 0.00802 2.18471 A4 1.92173 0.00009 -0.00169 0.00743 0.00635 1.92807 A5 1.91718 0.00008 0.00148 -0.00397 -0.00258 1.91460 A6 1.95470 0.00022 -0.00269 0.00386 0.00022 1.95491 A7 1.86260 0.00021 0.00040 0.00103 0.00132 1.86393 A8 1.90166 -0.00016 -0.00284 0.00034 -0.00272 1.89894 A9 1.90356 -0.00045 0.00560 -0.00894 -0.00263 1.90093 A10 2.13948 -0.00049 0.00188 -0.01022 -0.00774 2.13174 A11 2.10700 0.00089 -0.00007 0.00936 0.00879 2.11579 A12 1.39104 0.00016 -0.01610 -0.00132 -0.01831 1.37273 A13 2.03589 -0.00035 -0.00106 0.00173 -0.00026 2.03563 A14 2.03056 0.00018 0.03297 0.01417 0.04725 2.07781 A15 1.26922 0.00126 -0.00253 0.01176 0.00996 1.27918 A16 2.08197 -0.00006 -0.00098 -0.00524 -0.00646 2.07551 A17 2.02429 0.00040 -0.00156 0.00015 -0.00162 2.02267 A18 2.17670 -0.00036 0.00308 0.00474 0.00802 2.18471 A19 1.39104 0.00016 -0.01610 -0.00132 -0.01831 1.37273 A20 1.26922 0.00126 -0.00253 0.01176 0.00996 1.27918 A21 2.03056 0.00018 0.03297 0.01416 0.04725 2.07782 A22 2.10700 0.00089 -0.00007 0.00936 0.00879 2.11579 A23 2.13948 -0.00049 0.00188 -0.01022 -0.00774 2.13174 A24 2.03589 -0.00035 -0.00106 0.00173 -0.00026 2.03563 A25 1.95470 0.00022 -0.00269 0.00386 0.00022 1.95492 A26 1.90356 -0.00045 0.00560 -0.00894 -0.00263 1.90093 A27 1.90166 -0.00016 -0.00284 0.00034 -0.00272 1.89894 A28 1.91718 0.00008 0.00148 -0.00397 -0.00258 1.91460 A29 1.92173 0.00009 -0.00169 0.00743 0.00635 1.92807 A30 1.86260 0.00021 0.00040 0.00103 0.00132 1.86393 D1 2.66750 0.00048 0.02112 0.01641 0.03737 2.70487 D2 0.62115 0.00012 0.02075 0.01311 0.03352 0.65467 D3 -1.49690 0.00048 0.01442 0.02463 0.03849 -1.45841 D4 -0.49729 -0.00026 0.03578 -0.00120 0.03418 -0.46311 D5 -2.54365 -0.00062 0.03541 -0.00450 0.03033 -2.51331 D6 1.62149 -0.00026 0.02909 0.00701 0.03530 1.65679 D7 0.01354 -0.00079 -0.01401 -0.00737 -0.02150 -0.00796 D8 3.11053 0.00074 0.00027 0.01686 0.01658 3.12711 D9 2.01679 -0.00052 0.01533 0.00771 0.02268 2.03948 D10 -3.10414 -0.00004 -0.02911 0.01072 -0.01829 -3.12243 D11 -0.00715 0.00150 -0.01484 0.03494 0.01979 0.01264 D12 -1.10089 0.00023 0.00023 0.02579 0.02589 -1.07500 D13 -1.23996 -0.00019 -0.03241 -0.04148 -0.07439 -1.31435 D14 2.91735 -0.00013 -0.03637 -0.03283 -0.06947 2.84787 D15 0.89034 -0.00005 -0.03839 -0.02932 -0.06811 0.82223 D16 0.89034 -0.00005 -0.03839 -0.02932 -0.06811 0.82223 D17 -1.23554 0.00001 -0.04234 -0.02067 -0.06319 -1.29873 D18 3.02064 0.00009 -0.04436 -0.01715 -0.06183 2.95881 D19 2.91735 -0.00013 -0.03637 -0.03284 -0.06947 2.84787 D20 0.79147 -0.00008 -0.04033 -0.02419 -0.06456 0.72691 D21 -1.23554 0.00001 -0.04234 -0.02067 -0.06319 -1.29873 D22 0.86129 0.00036 -0.01147 -0.03213 -0.04295 0.81835 D23 -1.35340 0.00000 -0.02046 -0.03811 -0.05802 -1.41142 D24 2.97986 -0.00009 -0.01339 -0.04293 -0.05647 2.92340 D25 2.97987 -0.00009 -0.01339 -0.04292 -0.05647 2.92340 D26 0.76517 -0.00045 -0.02239 -0.04891 -0.07154 0.69363 D27 -1.18475 -0.00055 -0.01532 -0.05372 -0.06998 -1.25473 D28 -1.35340 0.00000 -0.02046 -0.03812 -0.05802 -1.41142 D29 2.71510 -0.00036 -0.02946 -0.04410 -0.07310 2.64200 D30 0.76517 -0.00045 -0.02239 -0.04891 -0.07154 0.69363 D31 2.01680 -0.00052 0.01533 0.00771 0.02268 2.03948 D32 3.11052 0.00074 0.00027 0.01686 0.01658 3.12711 D33 0.01354 -0.00079 -0.01401 -0.00737 -0.02149 -0.00796 D34 -1.10089 0.00023 0.00023 0.02579 0.02589 -1.07500 D35 -0.00716 0.00150 -0.01484 0.03494 0.01979 0.01264 D36 -3.10415 -0.00004 -0.02911 0.01072 -0.01829 -3.12243 D37 -1.49690 0.00048 0.01442 0.02463 0.03849 -1.45841 D38 0.62115 0.00012 0.02075 0.01311 0.03352 0.65467 D39 2.66750 0.00048 0.02112 0.01641 0.03737 2.70487 D40 1.62149 -0.00026 0.02908 0.00701 0.03530 1.65680 D41 -2.54364 -0.00062 0.03541 -0.00451 0.03033 -2.51331 D42 -0.49729 -0.00026 0.03578 -0.00120 0.03418 -0.46311 Item Value Threshold Converged? Maximum Force 0.003052 0.000015 NO RMS Force 0.000618 0.000010 NO Maximum Displacement 0.189746 0.000060 NO RMS Displacement 0.055994 0.000040 NO Predicted change in Energy=-5.215423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558176 0.028855 -0.308792 2 1 0 -2.015288 0.242452 -1.276889 3 6 0 -0.725870 1.131556 0.281211 4 1 0 -0.681938 1.036742 1.373709 5 1 0 -1.191157 2.102388 0.065467 6 6 0 -1.746538 -1.171654 0.243033 7 1 0 -2.346244 -1.941019 -0.236749 8 1 0 -1.297584 -1.429247 1.199953 9 6 0 1.558175 0.028857 0.308793 10 1 0 2.015288 0.242454 1.276889 11 6 0 1.746540 -1.171653 -0.243033 12 1 0 1.297585 -1.429246 -1.199953 13 1 0 2.346250 -1.941015 0.236747 14 6 0 0.725867 1.131556 -0.281211 15 1 0 1.191154 2.102388 -0.065467 16 1 0 0.681935 1.036742 -1.373708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091690 0.000000 3 C 1.502260 2.209249 0.000000 4 H 2.148125 3.071545 1.097483 0.000000 5 H 2.138763 2.437308 1.097977 1.762498 0.000000 6 C 1.334622 2.093344 2.519523 2.699781 3.325557 7 H 2.122886 2.441100 3.512067 3.772340 4.216005 8 H 2.114304 3.073178 2.780045 2.547609 3.710906 9 C 3.176957 3.915310 2.536448 2.677309 3.452183 10 H 3.915310 4.771512 3.048904 2.813413 3.899767 11 C 3.516631 4.149686 3.419417 3.659011 4.409600 12 H 3.328002 3.711552 3.584121 4.077173 4.501951 13 H 4.407102 5.107018 4.345179 4.396548 5.375099 14 C 2.536446 3.048903 1.556874 2.174779 2.176621 15 H 3.452182 3.899766 2.176622 2.591390 2.385906 16 H 2.677308 2.813411 2.174779 3.067320 2.591390 6 7 8 9 10 6 C 0.000000 7 H 1.087088 0.000000 8 H 1.087938 1.850868 0.000000 9 C 3.516630 4.407099 3.328001 0.000000 10 H 4.149686 5.107016 3.711552 1.091690 0.000000 11 C 3.526734 4.164474 3.378647 1.334622 2.093344 12 H 3.378646 3.803573 3.534749 2.114304 3.073178 13 H 4.164477 4.716322 3.803577 2.122886 2.441100 14 C 3.419415 4.345177 3.584119 1.502261 2.209250 15 H 4.409599 5.375097 4.501950 2.138764 2.437308 16 H 3.659010 4.396545 4.077172 2.148125 3.071545 11 12 13 14 15 11 C 0.000000 12 H 1.087938 0.000000 13 H 1.087088 1.850868 0.000000 14 C 2.519524 2.780046 3.512067 0.000000 15 H 3.325557 3.710906 4.216004 1.097977 0.000000 16 H 2.699780 2.547609 3.772340 1.097483 1.762498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555763 -0.031296 -0.320726 2 1 0 2.005442 -0.244892 -1.292298 3 6 0 0.728004 -1.133996 0.275640 4 1 0 0.692446 -1.039182 1.368441 5 1 0 1.191624 -2.104828 0.056336 6 6 0 1.748349 1.169214 0.229640 7 1 0 2.344360 1.938579 -0.254724 8 1 0 1.306742 1.426806 1.189973 9 6 0 -1.555763 -0.031297 0.320726 10 1 0 -2.005442 -0.244895 1.292298 11 6 0 -1.748352 1.169212 -0.229640 12 1 0 -1.306744 1.426805 -1.189972 13 1 0 -2.344367 1.938574 0.254723 14 6 0 -0.728001 -1.133997 -0.275640 15 1 0 -1.191621 -2.104829 -0.056336 16 1 0 -0.692444 -1.039182 -1.368442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9410432 2.7124840 1.9646420 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8440752665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000577 0.000000 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.608104137 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003659970 -0.001542545 0.000791650 2 1 0.000799373 -0.000262238 -0.000295770 3 6 0.000742150 0.001078754 0.001111974 4 1 -0.000336565 -0.000186690 -0.000176625 5 1 0.000220360 -0.000031138 -0.000196911 6 6 0.000016936 0.000992970 0.000573956 7 1 0.000274726 0.000140622 -0.000352862 8 1 -0.001018027 -0.000189758 0.000110709 9 6 0.003659612 -0.001541986 -0.000791866 10 1 -0.000799354 -0.000262235 0.000295787 11 6 -0.000016808 0.000992867 -0.000573969 12 1 0.001018037 -0.000189772 -0.000110727 13 1 -0.000274824 0.000140568 0.000352863 14 6 -0.000741748 0.001078359 -0.001111736 15 1 -0.000220411 -0.000031106 0.000196907 16 1 0.000336513 -0.000186673 0.000176621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659970 RMS 0.000979635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112373 RMS 0.000485175 Search for a local minimum. Step number 20 out of a maximum of 98 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 19 20 DE= -7.04D-04 DEPred=-5.22D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 3.5216D+00 1.1570D+00 Trust test= 1.35D+00 RLast= 3.86D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.01117 0.01220 0.01687 0.02232 Eigenvalues --- 0.02930 0.03013 0.03811 0.04123 0.04791 Eigenvalues --- 0.05036 0.05384 0.05605 0.05921 0.06448 Eigenvalues --- 0.07388 0.07603 0.08242 0.09670 0.10047 Eigenvalues --- 0.10173 0.12822 0.13506 0.15577 0.15962 Eigenvalues --- 0.16004 0.19742 0.21791 0.35527 0.36255 Eigenvalues --- 0.36471 0.36482 0.36485 0.36498 0.36619 Eigenvalues --- 0.36697 0.36700 0.36793 0.39582 0.44213 Eigenvalues --- 0.47454 0.63885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-8.13975319D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73093 -0.73093 Iteration 1 RMS(Cart)= 0.04452608 RMS(Int)= 0.00630498 Iteration 2 RMS(Cart)= 0.00888830 RMS(Int)= 0.00047642 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00047632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 -0.00012 0.00009 -0.00048 -0.00039 2.06260 R2 2.83886 0.00142 -0.00273 0.00946 0.00706 2.84592 R3 2.52207 -0.00117 0.00244 -0.00368 -0.00151 2.52056 R4 2.07394 -0.00017 0.00024 -0.00077 -0.00053 2.07342 R5 2.07488 -0.00008 0.00052 -0.00040 0.00012 2.07500 R6 2.94207 0.00119 0.00325 -0.00352 -0.00046 2.94161 R7 2.05430 -0.00010 0.00026 -0.00050 -0.00023 2.05406 R8 2.05590 -0.00028 -0.00009 -0.00065 -0.00075 2.05516 R9 6.66456 0.00211 0.15826 0.10291 0.26118 6.92574 R10 2.06299 -0.00012 0.00009 -0.00048 -0.00039 2.06260 R11 2.52207 -0.00117 0.00244 -0.00368 -0.00151 2.52056 R12 2.83886 0.00142 -0.00273 0.00946 0.00706 2.84592 R13 2.05590 -0.00028 -0.00009 -0.00065 -0.00075 2.05516 R14 2.05430 -0.00010 0.00026 -0.00050 -0.00023 2.05406 R15 2.07488 -0.00008 0.00052 -0.00040 0.00012 2.07500 R16 2.07394 -0.00017 0.00024 -0.00077 -0.00053 2.07342 A1 2.02267 -0.00003 -0.00119 -0.00310 -0.00452 2.01814 A2 2.07551 0.00014 -0.00472 0.00114 -0.00387 2.07165 A3 2.18471 -0.00012 0.00586 0.00174 0.00805 2.19276 A4 1.92807 -0.00044 0.00464 -0.01175 -0.00652 1.92155 A5 1.91460 0.00021 -0.00188 -0.00517 -0.00735 1.90725 A6 1.95491 0.00012 0.00016 0.00834 0.00791 1.96282 A7 1.86393 0.00008 0.00097 -0.00198 -0.00112 1.86280 A8 1.89894 0.00039 -0.00199 0.00946 0.00717 1.90611 A9 1.90093 -0.00037 -0.00192 0.00083 -0.00042 1.90050 A10 2.13174 -0.00037 -0.00566 -0.00173 -0.00660 2.12515 A11 2.11579 0.00060 0.00642 0.00155 0.00771 2.12350 A12 1.37273 0.00008 -0.01338 -0.01347 -0.02769 1.34503 A13 2.03563 -0.00022 -0.00019 0.00009 -0.00111 2.03452 A14 2.07781 -0.00029 0.03454 0.00198 0.03644 2.11425 A15 1.27918 0.00070 0.00728 0.00165 0.00977 1.28895 A16 2.07551 0.00014 -0.00472 0.00114 -0.00387 2.07165 A17 2.02267 -0.00003 -0.00119 -0.00310 -0.00452 2.01814 A18 2.18471 -0.00012 0.00586 0.00174 0.00805 2.19276 A19 1.37273 0.00008 -0.01338 -0.01347 -0.02769 1.34503 A20 1.27918 0.00070 0.00728 0.00165 0.00977 1.28895 A21 2.07782 -0.00029 0.03454 0.00198 0.03644 2.11425 A22 2.11579 0.00060 0.00642 0.00155 0.00771 2.12350 A23 2.13174 -0.00037 -0.00566 -0.00173 -0.00660 2.12515 A24 2.03563 -0.00022 -0.00019 0.00009 -0.00111 2.03452 A25 1.95492 0.00012 0.00016 0.00834 0.00791 1.96282 A26 1.90093 -0.00037 -0.00192 0.00083 -0.00043 1.90050 A27 1.89894 0.00039 -0.00199 0.00946 0.00717 1.90611 A28 1.91460 0.00021 -0.00189 -0.00517 -0.00735 1.90725 A29 1.92807 -0.00044 0.00464 -0.01175 -0.00652 1.92155 A30 1.86393 0.00008 0.00097 -0.00198 -0.00112 1.86280 D1 2.70487 0.00027 0.02731 0.01040 0.03747 2.74234 D2 0.65467 0.00029 0.02450 0.02297 0.04706 0.70173 D3 -1.45841 0.00054 0.02813 0.01995 0.04746 -1.41095 D4 -0.46311 -0.00035 0.02498 0.00032 0.02489 -0.43822 D5 -2.51331 -0.00032 0.02217 0.01289 0.03448 -2.47883 D6 1.65679 -0.00007 0.02580 0.00987 0.03488 1.69168 D7 -0.00796 -0.00016 -0.01571 -0.00630 -0.02218 -0.03014 D8 3.12711 0.00014 0.01212 -0.02161 -0.01013 3.11697 D9 2.03948 -0.00050 0.01658 -0.01225 0.00391 2.04338 D10 -3.12243 0.00047 -0.01337 0.00412 -0.00925 -3.13168 D11 0.01264 0.00078 0.01447 -0.01119 0.00280 0.01544 D12 -1.07500 0.00013 0.01893 -0.00184 0.01684 -1.05816 D13 -1.31435 0.00028 -0.05437 0.00017 -0.05493 -1.36928 D14 2.84787 0.00020 -0.05078 0.00068 -0.05051 2.79737 D15 0.82223 0.00008 -0.04978 -0.00261 -0.05288 0.76935 D16 0.82223 0.00008 -0.04978 -0.00261 -0.05288 0.76935 D17 -1.29873 -0.00001 -0.04619 -0.00209 -0.04846 -1.34719 D18 2.95881 -0.00012 -0.04519 -0.00538 -0.05083 2.90798 D19 2.84787 0.00020 -0.05078 0.00068 -0.05051 2.79736 D20 0.72691 0.00011 -0.04719 0.00120 -0.04609 0.68083 D21 -1.29873 -0.00001 -0.04619 -0.00209 -0.04846 -1.34719 D22 0.81835 0.00051 -0.03139 0.00924 -0.02162 0.79673 D23 -1.41142 0.00020 -0.04241 0.00105 -0.04072 -1.45214 D24 2.92340 0.00009 -0.04127 0.00035 -0.04120 2.88220 D25 2.92340 0.00009 -0.04127 0.00035 -0.04120 2.88220 D26 0.69363 -0.00021 -0.05229 -0.00784 -0.06031 0.63332 D27 -1.25473 -0.00032 -0.05115 -0.00854 -0.06079 -1.31552 D28 -1.41142 0.00020 -0.04241 0.00105 -0.04072 -1.45214 D29 2.64200 -0.00010 -0.05343 -0.00715 -0.05983 2.58217 D30 0.69363 -0.00021 -0.05229 -0.00784 -0.06031 0.63332 D31 2.03948 -0.00050 0.01658 -0.01225 0.00391 2.04338 D32 3.12711 0.00014 0.01212 -0.02161 -0.01013 3.11697 D33 -0.00796 -0.00016 -0.01571 -0.00630 -0.02218 -0.03014 D34 -1.07500 0.00013 0.01892 -0.00183 0.01684 -1.05816 D35 0.01264 0.00078 0.01447 -0.01119 0.00280 0.01543 D36 -3.12243 0.00047 -0.01337 0.00412 -0.00925 -3.13168 D37 -1.45841 0.00054 0.02813 0.01995 0.04746 -1.41095 D38 0.65467 0.00029 0.02450 0.02297 0.04706 0.70173 D39 2.70487 0.00027 0.02731 0.01040 0.03747 2.74233 D40 1.65680 -0.00007 0.02580 0.00987 0.03488 1.69168 D41 -2.51331 -0.00032 0.02217 0.01289 0.03448 -2.47883 D42 -0.46311 -0.00035 0.02498 0.00032 0.02489 -0.43822 Item Value Threshold Converged? Maximum Force 0.002112 0.000015 NO RMS Force 0.000485 0.000010 NO Maximum Displacement 0.192870 0.000060 NO RMS Displacement 0.051308 0.000040 NO Predicted change in Energy=-3.069927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586617 0.037047 -0.299640 2 1 0 -2.024844 0.267080 -1.272459 3 6 0 -0.719921 1.115158 0.295789 4 1 0 -0.662807 0.994412 1.384832 5 1 0 -1.180577 2.094442 0.110057 6 6 0 -1.816779 -1.161138 0.239307 7 1 0 -2.448306 -1.897394 -0.251194 8 1 0 -1.385770 -1.449537 1.195238 9 6 0 1.586616 0.037049 0.299641 10 1 0 2.024843 0.267083 1.272459 11 6 0 1.816781 -1.161135 -0.239307 12 1 0 1.385772 -1.449536 -1.195238 13 1 0 2.448310 -1.897390 0.251193 14 6 0 0.719919 1.115159 -0.295789 15 1 0 1.180574 2.094443 -0.110056 16 1 0 0.662805 0.994413 -1.384832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091483 0.000000 3 C 1.505996 2.209404 0.000000 4 H 2.146490 3.073330 1.097204 0.000000 5 H 2.136725 2.442005 1.098042 1.761592 0.000000 6 C 1.333823 2.090104 2.527412 2.700050 3.319677 7 H 2.118234 2.430483 3.515960 3.771887 4.203854 8 H 2.117766 3.073227 2.798219 2.555682 3.712076 9 C 3.229326 3.945511 2.546066 2.674713 3.453429 10 H 3.945511 4.782947 3.034279 2.786593 3.868481 11 C 3.608656 4.226734 3.450029 3.665047 4.439030 12 H 3.441964 3.819035 3.637961 4.101990 4.566149 13 H 4.508447 5.197649 4.372085 4.396215 5.396616 14 C 2.546066 3.034279 1.556632 2.179679 2.176141 15 H 3.453428 3.868480 2.176141 2.615877 2.371388 16 H 2.674714 2.786593 2.179679 3.070552 2.615878 6 7 8 9 10 6 C 0.000000 7 H 1.086964 0.000000 8 H 1.087542 1.849791 0.000000 9 C 3.608655 4.508446 3.441964 0.000000 10 H 4.226734 5.197648 3.819036 1.091483 0.000000 11 C 3.664946 4.328185 3.520998 1.333823 2.090104 12 H 3.520998 3.973909 3.660030 2.117766 3.073227 13 H 4.328186 4.922321 3.973910 2.118234 2.430483 14 C 3.450028 4.372084 3.637961 1.505996 2.209404 15 H 4.439030 5.396615 4.566148 2.136725 2.442005 16 H 3.665047 4.396214 4.101990 2.146491 3.073330 11 12 13 14 15 11 C 0.000000 12 H 1.087542 0.000000 13 H 1.086964 1.849791 0.000000 14 C 2.527412 2.798219 3.515961 0.000000 15 H 3.319677 3.712077 4.203854 1.098042 0.000000 16 H 2.700051 2.555682 3.771887 1.097204 1.761592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582898 -0.038985 -0.318702 2 1 0 2.009392 -0.269018 -1.296722 3 6 0 0.723426 -1.117097 0.287108 4 1 0 0.679415 -0.996350 1.376760 5 1 0 1.181814 -2.096380 0.095849 6 6 0 1.819526 1.159199 0.217438 7 1 0 2.445108 1.895455 -0.280624 8 1 0 1.400046 1.447599 1.178484 9 6 0 -1.582898 -0.038986 0.318702 10 1 0 -2.009392 -0.269020 1.296722 11 6 0 -1.819527 1.159198 -0.217438 12 1 0 -1.400047 1.447599 -1.178484 13 1 0 -2.445111 1.895453 0.280623 14 6 0 -0.723425 -1.117097 -0.287109 15 1 0 -1.181813 -2.096381 -0.095849 16 1 0 -0.679415 -0.996350 -1.376760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0318678 2.5814515 1.9088831 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6760145825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001677 0.000000 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.608480844 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334047 -0.000213489 -0.000018595 2 1 0.000135837 0.000106276 -0.000176015 3 6 -0.000887561 -0.000570413 0.000453463 4 1 0.000346103 0.000086418 0.000003219 5 1 0.000300636 0.000083707 -0.000203693 6 6 -0.000618458 0.000629080 0.000823493 7 1 0.000630181 -0.000337627 -0.000398105 8 1 -0.000658619 0.000216051 0.000495304 9 6 0.000334020 -0.000213311 0.000018432 10 1 -0.000135841 0.000106231 0.000176038 11 6 0.000618473 0.000629116 -0.000823462 12 1 0.000658620 0.000216056 -0.000495302 13 1 -0.000630222 -0.000337638 0.000398117 14 6 0.000887642 -0.000570594 -0.000453307 15 1 -0.000300636 0.000083712 0.000203666 16 1 -0.000346127 0.000086426 -0.000003253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887642 RMS 0.000440408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861953 RMS 0.000282875 Search for a local minimum. Step number 21 out of a maximum of 98 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 20 21 DE= -3.77D-04 DEPred=-3.07D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 3.5216D+00 1.1150D+00 Trust test= 1.23D+00 RLast= 3.72D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00225 0.01067 0.01211 0.01728 0.02232 Eigenvalues --- 0.02492 0.02896 0.03712 0.04218 0.04843 Eigenvalues --- 0.04973 0.05317 0.05510 0.05943 0.06631 Eigenvalues --- 0.07156 0.07610 0.08353 0.09767 0.09803 Eigenvalues --- 0.10199 0.12893 0.13468 0.15373 0.15937 Eigenvalues --- 0.16003 0.19712 0.21764 0.35675 0.36286 Eigenvalues --- 0.36470 0.36482 0.36485 0.36498 0.36620 Eigenvalues --- 0.36697 0.36700 0.36791 0.40088 0.44395 Eigenvalues --- 0.47454 0.63569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-3.36195972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08723 0.17461 -0.26184 Iteration 1 RMS(Cart)= 0.02122746 RMS(Int)= 0.00028977 Iteration 2 RMS(Cart)= 0.00011838 RMS(Int)= 0.00027960 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06260 0.00012 0.00000 -0.00014 -0.00014 2.06247 R2 2.84592 -0.00034 -0.00036 0.00046 0.00029 2.84621 R3 2.52056 -0.00032 0.00074 -0.00032 0.00027 2.52084 R4 2.07342 0.00001 0.00004 -0.00062 -0.00058 2.07284 R5 2.07500 -0.00002 0.00020 -0.00041 -0.00021 2.07478 R6 2.94161 0.00044 0.00112 0.00387 0.00488 2.94649 R7 2.05406 0.00004 0.00007 -0.00024 -0.00017 2.05389 R8 2.05516 0.00012 -0.00010 -0.00011 -0.00021 2.05494 R9 6.92574 0.00086 0.07947 0.03788 0.11736 7.04310 R10 2.06260 0.00012 0.00000 -0.00014 -0.00014 2.06247 R11 2.52056 -0.00032 0.00074 -0.00032 0.00027 2.52084 R12 2.84592 -0.00034 -0.00036 0.00046 0.00029 2.84621 R13 2.05516 0.00012 -0.00010 -0.00011 -0.00021 2.05494 R14 2.05406 0.00004 0.00007 -0.00024 -0.00017 2.05389 R15 2.07500 -0.00002 0.00020 -0.00041 -0.00021 2.07478 R16 2.07342 0.00001 0.00004 -0.00062 -0.00058 2.07284 A1 2.01814 -0.00009 -0.00082 -0.00018 -0.00114 2.01700 A2 2.07165 0.00024 -0.00203 0.00260 0.00040 2.07205 A3 2.19276 -0.00016 0.00280 -0.00244 0.00066 2.19342 A4 1.92155 0.00015 0.00109 0.00251 0.00398 1.92553 A5 1.90725 0.00020 -0.00132 0.00122 -0.00025 1.90700 A6 1.96282 0.00007 0.00075 0.00296 0.00335 1.96617 A7 1.86280 0.00013 0.00025 0.00238 0.00258 1.86538 A8 1.90611 -0.00010 -0.00009 -0.00181 -0.00209 1.90401 A9 1.90050 -0.00044 -0.00073 -0.00741 -0.00775 1.89275 A10 2.12515 -0.00012 -0.00260 -0.00029 -0.00245 2.12269 A11 2.12350 0.00027 0.00297 -0.00132 0.00158 2.12508 A12 1.34503 -0.00019 -0.00721 -0.00689 -0.01461 1.33043 A13 2.03452 -0.00015 -0.00016 0.00164 0.00086 2.03538 A14 2.11425 -0.00053 0.01555 -0.01061 0.00487 2.11912 A15 1.28895 0.00069 0.00346 0.01075 0.01465 1.30360 A16 2.07165 0.00024 -0.00203 0.00260 0.00040 2.07205 A17 2.01814 -0.00009 -0.00082 -0.00018 -0.00114 2.01700 A18 2.19276 -0.00016 0.00280 -0.00244 0.00066 2.19342 A19 1.34503 -0.00019 -0.00721 -0.00689 -0.01461 1.33043 A20 1.28895 0.00069 0.00346 0.01075 0.01465 1.30360 A21 2.11425 -0.00053 0.01555 -0.01061 0.00487 2.11912 A22 2.12350 0.00027 0.00297 -0.00132 0.00158 2.12508 A23 2.12515 -0.00012 -0.00260 -0.00029 -0.00245 2.12269 A24 2.03452 -0.00015 -0.00016 0.00164 0.00086 2.03538 A25 1.96282 0.00007 0.00075 0.00296 0.00335 1.96617 A26 1.90050 -0.00044 -0.00073 -0.00741 -0.00775 1.89275 A27 1.90611 -0.00010 -0.00009 -0.00181 -0.00209 1.90401 A28 1.90725 0.00020 -0.00132 0.00122 -0.00025 1.90700 A29 1.92155 0.00015 0.00109 0.00252 0.00398 1.92553 A30 1.86280 0.00013 0.00025 0.00238 0.00258 1.86538 D1 2.74234 0.00033 0.01305 0.00532 0.01820 2.76054 D2 0.70173 -0.00002 0.01288 0.00026 0.01292 0.71465 D3 -1.41095 0.00035 0.01422 0.00684 0.02071 -1.39024 D4 -0.43822 0.00020 0.01112 0.00491 0.01576 -0.42246 D5 -2.47883 -0.00016 0.01095 -0.00015 0.01047 -2.46836 D6 1.69168 0.00022 0.01229 0.00644 0.01827 1.70994 D7 -0.03014 0.00042 -0.00756 0.00967 0.00201 -0.02813 D8 3.11697 0.00027 0.00346 0.00240 0.00547 3.12245 D9 2.04338 -0.00032 0.00628 -0.00686 -0.00081 2.04257 D10 -3.13168 0.00056 -0.00559 0.01015 0.00455 -3.12712 D11 0.01544 0.00042 0.00543 0.00288 0.00802 0.02345 D12 -1.05816 -0.00018 0.00825 -0.00638 0.00173 -1.05642 D13 -1.36928 -0.00006 -0.02427 0.00293 -0.02174 -1.39102 D14 2.79737 -0.00005 -0.02260 0.00458 -0.01824 2.77913 D15 0.76935 0.00010 -0.02245 0.00686 -0.01588 0.75347 D16 0.76935 0.00010 -0.02245 0.00686 -0.01588 0.75347 D17 -1.34719 0.00011 -0.02077 0.00851 -0.01237 -1.35956 D18 2.90798 0.00027 -0.02062 0.01079 -0.01001 2.89797 D19 2.79736 -0.00005 -0.02260 0.00458 -0.01824 2.77913 D20 0.68083 -0.00004 -0.02092 0.00624 -0.01473 0.66609 D21 -1.34719 0.00011 -0.02077 0.00851 -0.01237 -1.35956 D22 0.79673 0.00038 -0.01313 0.01197 -0.00086 0.79586 D23 -1.45214 0.00033 -0.01874 0.01536 -0.00299 -1.45514 D24 2.88220 0.00010 -0.01838 0.00692 -0.01164 2.87056 D25 2.88220 0.00010 -0.01838 0.00692 -0.01164 2.87056 D26 0.63332 0.00004 -0.02399 0.01030 -0.01377 0.61956 D27 -1.31552 -0.00018 -0.02363 0.00187 -0.02241 -1.33793 D28 -1.45214 0.00033 -0.01874 0.01536 -0.00299 -1.45514 D29 2.58217 0.00027 -0.02436 0.01874 -0.00512 2.57705 D30 0.63332 0.00004 -0.02399 0.01030 -0.01377 0.61956 D31 2.04338 -0.00032 0.00628 -0.00686 -0.00081 2.04257 D32 3.11697 0.00027 0.00346 0.00240 0.00547 3.12245 D33 -0.03014 0.00042 -0.00756 0.00967 0.00201 -0.02813 D34 -1.05816 -0.00018 0.00825 -0.00638 0.00173 -1.05642 D35 0.01543 0.00042 0.00543 0.00288 0.00802 0.02345 D36 -3.13168 0.00056 -0.00559 0.01015 0.00455 -3.12712 D37 -1.41095 0.00035 0.01422 0.00684 0.02071 -1.39024 D38 0.70173 -0.00002 0.01288 0.00026 0.01292 0.71465 D39 2.74233 0.00033 0.01305 0.00532 0.01820 2.76054 D40 1.69168 0.00022 0.01229 0.00644 0.01827 1.70994 D41 -2.47883 -0.00016 0.01095 -0.00015 0.01047 -2.46836 D42 -0.43822 0.00020 0.01112 0.00491 0.01576 -0.42246 Item Value Threshold Converged? Maximum Force 0.000862 0.000015 NO RMS Force 0.000283 0.000010 NO Maximum Displacement 0.087321 0.000060 NO RMS Displacement 0.021240 0.000040 NO Predicted change in Energy=-1.040333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598137 0.038588 -0.296696 2 1 0 -2.026386 0.273231 -1.272771 3 6 0 -0.719173 1.105690 0.300963 4 1 0 -0.652945 0.979735 1.388592 5 1 0 -1.171095 2.089975 0.120977 6 6 0 -1.847690 -1.155796 0.242415 7 1 0 -2.484244 -1.883417 -0.254236 8 1 0 -1.431978 -1.447937 1.203841 9 6 0 1.598136 0.038590 0.296696 10 1 0 2.026385 0.273235 1.272771 11 6 0 1.847691 -1.155794 -0.242415 12 1 0 1.431980 -1.447935 -1.203841 13 1 0 2.484246 -1.883413 0.254237 14 6 0 0.719172 1.105691 -0.300964 15 1 0 1.171092 2.089977 -0.120976 16 1 0 0.652944 0.979736 -1.388592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091411 0.000000 3 C 1.506147 2.208717 0.000000 4 H 2.149265 3.077067 1.096899 0.000000 5 H 2.136587 2.444303 1.097928 1.762941 0.000000 6 C 1.333969 2.090417 2.528101 2.702153 3.317764 7 H 2.116859 2.428616 3.515462 3.774941 4.201546 8 H 2.118721 3.073979 2.800766 2.556290 3.709108 9 C 3.250888 3.956696 2.551204 2.673080 3.450754 10 H 3.956697 4.785890 3.029106 2.773331 3.853707 11 C 3.647358 4.255845 3.463865 3.670674 4.447487 12 H 3.494892 3.863607 3.662362 4.118397 4.587805 13 H 4.545708 5.227683 4.381645 4.396174 5.400657 14 C 2.551204 3.029106 1.559215 2.180176 2.172547 15 H 3.450753 3.853707 2.172546 2.615060 2.354651 16 H 2.673081 2.773332 2.180176 3.068891 2.615062 6 7 8 9 10 6 C 0.000000 7 H 1.086874 0.000000 8 H 1.087429 1.850107 0.000000 9 C 3.647358 4.545708 3.494891 0.000000 10 H 4.255845 5.227683 3.863607 1.091411 0.000000 11 C 3.727050 4.392634 3.596280 1.333969 2.090417 12 H 3.596280 4.053171 3.741548 2.118721 3.073979 13 H 4.392634 4.994440 4.053171 2.116859 2.428617 14 C 3.463865 4.381645 3.662362 1.506147 2.208717 15 H 4.447487 5.400657 4.587804 2.136587 2.444302 16 H 3.670675 4.396175 4.118398 2.149265 3.077067 11 12 13 14 15 11 C 0.000000 12 H 1.087429 0.000000 13 H 1.086874 1.850107 0.000000 14 C 2.528101 2.800766 3.515463 0.000000 15 H 3.317765 3.709108 4.201546 1.097928 0.000000 16 H 2.702153 2.556290 3.774941 1.096898 1.762941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593476 -0.041090 -0.320785 2 1 0 2.006944 -0.275733 -1.303212 3 6 0 0.723633 -1.108190 0.290074 4 1 0 0.673829 -0.982235 1.378578 5 1 0 1.172786 -2.092476 0.103287 6 6 0 1.851139 1.153295 0.214499 7 1 0 2.480125 1.880915 -0.291705 8 1 0 1.449986 1.445436 1.182089 9 6 0 -1.593476 -0.041089 0.320785 10 1 0 -2.006944 -0.275733 1.303212 11 6 0 -1.851139 1.153295 -0.214499 12 1 0 -1.449986 1.445436 -1.182089 13 1 0 -2.480124 1.880915 0.291705 14 6 0 -0.723633 -1.108190 -0.290074 15 1 0 -1.172786 -2.092476 -0.103286 16 1 0 -0.673830 -0.982236 -1.378578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0765573 2.5262900 1.8864387 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1963234319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001095 0.000000 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.608617423 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600865 -0.000355054 0.000408376 2 1 0.000165859 0.000047450 -0.000236004 3 6 0.000059193 -0.000377347 -0.000330673 4 1 -0.000045107 -0.000019022 0.000141886 5 1 -0.000130184 0.000063298 0.000127757 6 6 -0.000821363 0.000943794 0.000497322 7 1 0.000507395 -0.000465676 -0.000202669 8 1 -0.000373880 0.000162542 0.000439719 9 6 -0.000600831 -0.000354832 -0.000408380 10 1 -0.000165878 0.000047407 0.000236017 11 6 0.000821346 0.000943681 -0.000497363 12 1 0.000373880 0.000162530 -0.000439725 13 1 -0.000507379 -0.000465681 0.000202671 14 6 -0.000059236 -0.000377373 0.000330787 15 1 0.000130231 0.000063298 -0.000127808 16 1 0.000045089 -0.000019015 -0.000141912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943794 RMS 0.000394857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643882 RMS 0.000247974 Search for a local minimum. Step number 22 out of a maximum of 98 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 20 21 22 DE= -1.37D-04 DEPred=-1.04D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.5216D+00 4.4362D-01 Trust test= 1.31D+00 RLast= 1.48D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00167 0.00860 0.01293 0.01723 0.02232 Eigenvalues --- 0.02354 0.02893 0.03691 0.04176 0.04361 Eigenvalues --- 0.04964 0.05335 0.05581 0.06016 0.06773 Eigenvalues --- 0.07043 0.07907 0.08838 0.09432 0.09767 Eigenvalues --- 0.10241 0.12915 0.13958 0.15279 0.15924 Eigenvalues --- 0.16001 0.19731 0.21762 0.35991 0.36313 Eigenvalues --- 0.36470 0.36482 0.36485 0.36498 0.36621 Eigenvalues --- 0.36697 0.36700 0.36811 0.41066 0.44475 Eigenvalues --- 0.47454 0.63342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-2.77070680D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91440 -0.58309 -0.45438 0.12307 Iteration 1 RMS(Cart)= 0.03589306 RMS(Int)= 0.00215634 Iteration 2 RMS(Cart)= 0.00307446 RMS(Int)= 0.00015327 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00015327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06247 0.00016 -0.00027 0.00009 -0.00018 2.06229 R2 2.84621 -0.00064 0.00306 -0.00141 0.00163 2.84784 R3 2.52084 -0.00038 -0.00066 0.00085 0.00030 2.52114 R4 2.07284 0.00014 -0.00074 0.00004 -0.00071 2.07213 R5 2.07478 0.00009 -0.00024 -0.00028 -0.00052 2.07426 R6 2.94649 -0.00009 0.00376 0.00026 0.00421 2.95070 R7 2.05389 0.00011 -0.00028 -0.00006 -0.00034 2.05355 R8 2.05494 0.00020 -0.00043 0.00043 0.00001 2.05495 R9 7.04310 0.00036 0.16720 0.05374 0.22079 7.26390 R10 2.06247 0.00016 -0.00027 0.00009 -0.00018 2.06229 R11 2.52084 -0.00038 -0.00066 0.00085 0.00030 2.52114 R12 2.84621 -0.00064 0.00306 -0.00141 0.00163 2.84784 R13 2.05494 0.00020 -0.00043 0.00043 0.00001 2.05495 R14 2.05389 0.00011 -0.00028 -0.00006 -0.00034 2.05355 R15 2.07478 0.00009 -0.00024 -0.00028 -0.00052 2.07426 R16 2.07284 0.00014 -0.00074 0.00004 -0.00071 2.07213 A1 2.01700 -0.00015 -0.00234 0.00044 -0.00207 2.01493 A2 2.07205 0.00010 -0.00012 0.00218 0.00189 2.07394 A3 2.19342 0.00005 0.00228 -0.00249 0.00010 2.19352 A4 1.92553 -0.00017 0.00070 -0.00212 -0.00151 1.92402 A5 1.90700 0.00008 -0.00235 -0.00029 -0.00263 1.90437 A6 1.96617 0.00003 0.00566 0.00112 0.00685 1.97302 A7 1.86538 -0.00005 0.00182 -0.00069 0.00113 1.86651 A8 1.90401 0.00022 0.00080 0.00115 0.00197 1.90598 A9 1.89275 -0.00011 -0.00691 0.00078 -0.00619 1.88656 A10 2.12269 0.00005 -0.00348 0.00295 -0.00049 2.12220 A11 2.12508 0.00012 0.00292 -0.00289 0.00037 2.12546 A12 1.33043 -0.00032 -0.02028 -0.01339 -0.03375 1.29668 A13 2.03538 -0.00017 0.00045 -0.00004 0.00011 2.03549 A14 2.11912 -0.00046 0.01071 -0.00400 0.00661 2.12573 A15 1.30360 0.00060 0.01541 0.01513 0.03043 1.33403 A16 2.07205 0.00010 -0.00012 0.00218 0.00189 2.07394 A17 2.01700 -0.00015 -0.00234 0.00044 -0.00207 2.01493 A18 2.19342 0.00005 0.00228 -0.00249 0.00010 2.19352 A19 1.33043 -0.00032 -0.02028 -0.01339 -0.03375 1.29668 A20 1.30360 0.00060 0.01541 0.01513 0.03043 1.33403 A21 2.11912 -0.00046 0.01071 -0.00400 0.00661 2.12573 A22 2.12508 0.00012 0.00292 -0.00289 0.00037 2.12546 A23 2.12269 0.00005 -0.00348 0.00295 -0.00049 2.12220 A24 2.03538 -0.00017 0.00045 -0.00004 0.00011 2.03549 A25 1.96617 0.00003 0.00566 0.00112 0.00685 1.97302 A26 1.89275 -0.00011 -0.00691 0.00078 -0.00619 1.88656 A27 1.90401 0.00022 0.00080 0.00115 0.00197 1.90598 A28 1.90700 0.00008 -0.00235 -0.00029 -0.00263 1.90437 A29 1.92553 -0.00017 0.00070 -0.00212 -0.00151 1.92402 A30 1.86538 -0.00005 0.00182 -0.00069 0.00113 1.86651 D1 2.76054 0.00012 0.02446 0.01159 0.03611 2.79665 D2 0.71465 0.00024 0.02328 0.01384 0.03717 0.75182 D3 -1.39024 0.00030 0.02993 0.01232 0.04237 -1.34787 D4 -0.42246 0.00014 0.01845 0.01551 0.03399 -0.38848 D5 -2.46836 0.00026 0.01727 0.01776 0.03506 -2.43330 D6 1.70994 0.00032 0.02392 0.01623 0.04025 1.75019 D7 -0.02813 0.00041 -0.00287 0.00227 -0.00065 -0.02878 D8 3.12245 0.00015 -0.00039 0.00078 0.00027 3.12272 D9 2.04257 -0.00031 -0.00224 -0.00986 -0.01170 2.03087 D10 -3.12712 0.00039 0.00335 -0.00171 0.00162 -3.12551 D11 0.02345 0.00013 0.00582 -0.00320 0.00254 0.02600 D12 -1.05642 -0.00032 0.00398 -0.01385 -0.00943 -1.06586 D13 -1.39102 0.00015 -0.02892 0.00296 -0.02603 -1.41705 D14 2.77913 0.00010 -0.02486 0.00206 -0.02282 2.75631 D15 0.75347 0.00011 -0.02366 0.00183 -0.02183 0.73165 D16 0.75347 0.00011 -0.02366 0.00183 -0.02183 0.73165 D17 -1.35956 0.00006 -0.01959 0.00093 -0.01862 -1.37818 D18 2.89797 0.00007 -0.01839 0.00070 -0.01762 2.88034 D19 2.77913 0.00010 -0.02486 0.00206 -0.02282 2.75631 D20 0.66609 0.00005 -0.02080 0.00116 -0.01961 0.64649 D21 -1.35956 0.00006 -0.01959 0.00093 -0.01862 -1.37818 D22 0.79586 0.00026 -0.00267 0.01803 0.01548 0.81134 D23 -1.45514 0.00026 -0.00909 0.02216 0.01332 -1.44182 D24 2.87056 0.00011 -0.01734 0.01373 -0.00368 2.86687 D25 2.87056 0.00011 -0.01734 0.01373 -0.00369 2.86687 D26 0.61956 0.00011 -0.02376 0.01786 -0.00585 0.61371 D27 -1.33793 -0.00004 -0.03202 0.00943 -0.02285 -1.36078 D28 -1.45514 0.00026 -0.00909 0.02216 0.01332 -1.44182 D29 2.57705 0.00026 -0.01550 0.02629 0.01115 2.58820 D30 0.61956 0.00011 -0.02376 0.01786 -0.00585 0.61371 D31 2.04257 -0.00031 -0.00224 -0.00986 -0.01171 2.03087 D32 3.12245 0.00015 -0.00039 0.00078 0.00027 3.12272 D33 -0.02813 0.00041 -0.00287 0.00227 -0.00065 -0.02878 D34 -1.05642 -0.00032 0.00398 -0.01385 -0.00943 -1.06586 D35 0.02345 0.00013 0.00582 -0.00320 0.00255 0.02600 D36 -3.12712 0.00039 0.00335 -0.00171 0.00162 -3.12550 D37 -1.39024 0.00030 0.02993 0.01232 0.04237 -1.34787 D38 0.71465 0.00024 0.02328 0.01385 0.03717 0.75182 D39 2.76054 0.00012 0.02446 0.01159 0.03611 2.79665 D40 1.70994 0.00032 0.02392 0.01623 0.04025 1.75019 D41 -2.46836 0.00026 0.01727 0.01776 0.03505 -2.43330 D42 -0.42246 0.00014 0.01845 0.01551 0.03399 -0.38848 Item Value Threshold Converged? Maximum Force 0.000644 0.000015 NO RMS Force 0.000248 0.000010 NO Maximum Displacement 0.159164 0.000060 NO RMS Displacement 0.038570 0.000040 NO Predicted change in Energy=-1.364830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614496 0.037580 -0.293942 2 1 0 -2.016148 0.270549 -1.281553 3 6 0 -0.718445 1.090566 0.305557 4 1 0 -0.648549 0.955688 1.391507 5 1 0 -1.161835 2.079913 0.133979 6 6 0 -1.904741 -1.142501 0.256570 7 1 0 -2.549749 -1.860454 -0.242840 8 1 0 -1.516203 -1.431275 1.230304 9 6 0 1.614496 0.037583 0.293942 10 1 0 2.016147 0.270553 1.281552 11 6 0 1.904742 -1.142498 -0.256570 12 1 0 1.516206 -1.431272 -1.230304 13 1 0 2.549750 -1.860450 0.242841 14 6 0 0.718444 1.090568 -0.305557 15 1 0 1.161831 2.079915 -0.133978 16 1 0 0.648548 0.955690 -1.391507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091317 0.000000 3 C 1.507012 2.208026 0.000000 4 H 2.148654 3.079771 1.096524 0.000000 5 H 2.135215 2.450995 1.097652 1.763157 0.000000 6 C 1.334128 2.091637 2.529088 2.696015 3.309213 7 H 2.116564 2.429986 3.516096 3.770452 4.194615 8 H 2.119085 3.074991 2.802009 2.544878 3.695395 9 C 3.282071 3.964597 2.559594 2.677487 3.450320 10 H 3.964597 4.777961 3.017115 2.753562 3.832790 11 C 3.712010 4.291931 3.490512 3.692944 4.465462 12 H 3.582679 3.921268 3.702999 4.154230 4.621860 13 H 4.607776 5.264253 4.403808 4.413523 5.414256 14 C 2.559595 3.017116 1.561445 2.183321 2.169664 15 H 3.450321 3.832790 2.169664 2.620776 2.339065 16 H 2.677488 2.753563 2.183320 3.070444 2.620777 6 7 8 9 10 6 C 0.000000 7 H 1.086693 0.000000 8 H 1.087432 1.850017 0.000000 9 C 3.712010 4.607777 3.582680 0.000000 10 H 4.291931 5.264254 3.921268 1.091318 0.000000 11 C 3.843888 4.512000 3.741264 1.334128 2.091637 12 H 3.741264 4.206099 3.905137 2.119085 3.074991 13 H 4.511998 5.122575 4.206097 2.116564 2.429985 14 C 3.490513 4.403811 3.703000 1.507012 2.208025 15 H 4.465463 5.414258 4.621860 2.135215 2.450995 16 H 3.692946 4.413526 4.154232 2.148654 3.079771 11 12 13 14 15 11 C 0.000000 12 H 1.087432 0.000000 13 H 1.086693 1.850017 0.000000 14 C 2.529088 2.802009 3.516096 0.000000 15 H 3.309213 3.695395 4.194615 1.097652 0.000000 16 H 2.696015 2.544878 3.770452 1.096524 1.763157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607266 -0.040699 -0.331201 2 1 0 1.985970 -0.273668 -1.327836 3 6 0 0.725318 -1.093683 0.288860 4 1 0 0.680555 -0.958805 1.376136 5 1 0 1.164620 -2.083031 0.107074 6 6 0 1.910167 1.139383 0.212451 7 1 0 2.543453 1.857334 -0.301742 8 1 0 1.544252 1.428157 1.194910 9 6 0 -1.607266 -0.040698 0.331201 10 1 0 -1.985970 -0.273667 1.327836 11 6 0 -1.910165 1.139384 -0.212452 12 1 0 -1.544251 1.428157 -1.194910 13 1 0 -2.543449 1.857337 0.301742 14 6 0 -0.725320 -1.093683 -0.288860 15 1 0 -1.164621 -2.083030 -0.107073 16 1 0 -0.680556 -0.958806 -1.376136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1628919 2.4316623 1.8486154 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3987405646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002981 0.000000 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.608800347 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002049637 -0.000506026 0.000576856 2 1 -0.000042587 -0.000051279 -0.000249236 3 6 0.000449428 -0.000734906 -0.001101753 4 1 0.000083067 0.000059081 0.000375924 5 1 -0.000426905 0.000277780 0.000319737 6 6 -0.000706289 0.001345702 0.000172092 7 1 0.000352863 -0.000542750 -0.000138028 8 1 -0.000226277 0.000152402 0.000443294 9 6 -0.002049478 -0.000505904 -0.000576561 10 1 0.000042549 -0.000051282 0.000249227 11 6 0.000706267 0.001345416 -0.000172270 12 1 0.000226269 0.000152370 -0.000443302 13 1 -0.000352782 -0.000542753 0.000138023 14 6 -0.000449689 -0.000734705 0.001101714 15 1 0.000426962 0.000277792 -0.000319762 16 1 -0.000083037 0.000059063 -0.000375955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049637 RMS 0.000657430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050912 RMS 0.000335713 Search for a local minimum. Step number 23 out of a maximum of 98 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 21 22 23 DE= -1.83D-04 DEPred=-1.36D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 3.5216D+00 8.2728D-01 Trust test= 1.34D+00 RLast= 2.76D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00127 0.00661 0.01275 0.01728 0.02232 Eigenvalues --- 0.02398 0.02893 0.03642 0.04101 0.04200 Eigenvalues --- 0.04922 0.05352 0.05681 0.06146 0.06800 Eigenvalues --- 0.06850 0.07957 0.09377 0.09683 0.09815 Eigenvalues --- 0.10330 0.12970 0.14091 0.15127 0.15999 Eigenvalues --- 0.16124 0.20224 0.21760 0.36222 0.36466 Eigenvalues --- 0.36482 0.36482 0.36485 0.36498 0.36634 Eigenvalues --- 0.36697 0.36700 0.36989 0.42048 0.44591 Eigenvalues --- 0.47454 0.63240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.18769219D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40372 -1.64058 -0.01027 0.32265 -0.07551 Iteration 1 RMS(Cart)= 0.04466279 RMS(Int)= 0.00909841 Iteration 2 RMS(Cart)= 0.01287731 RMS(Int)= 0.00045078 Iteration 3 RMS(Cart)= 0.00003122 RMS(Int)= 0.00045041 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06229 0.00023 -0.00011 0.00008 -0.00003 2.06226 R2 2.84784 -0.00105 0.00020 -0.00006 -0.00014 2.84770 R3 2.52114 -0.00056 0.00098 -0.00167 -0.00023 2.52090 R4 2.07213 0.00037 -0.00070 0.00040 -0.00031 2.07182 R5 2.07426 0.00037 -0.00066 0.00043 -0.00023 2.07403 R6 2.95070 -0.00096 0.00521 -0.00467 0.00106 2.95176 R7 2.05355 0.00021 -0.00035 -0.00020 -0.00055 2.05300 R8 2.05495 0.00028 0.00023 0.00000 0.00023 2.05518 R9 7.26390 -0.00041 0.23393 0.05501 0.28865 7.55254 R10 2.06229 0.00023 -0.00011 0.00008 -0.00003 2.06226 R11 2.52114 -0.00055 0.00098 -0.00167 -0.00023 2.52090 R12 2.84784 -0.00105 0.00020 -0.00006 -0.00014 2.84770 R13 2.05495 0.00028 0.00023 0.00000 0.00023 2.05518 R14 2.05355 0.00021 -0.00035 -0.00020 -0.00055 2.05300 R15 2.07426 0.00037 -0.00066 0.00043 -0.00023 2.07403 R16 2.07213 0.00037 -0.00070 0.00040 -0.00031 2.07182 A1 2.01493 -0.00005 -0.00164 0.00081 -0.00093 2.01400 A2 2.07394 -0.00017 0.00303 -0.00068 0.00231 2.07625 A3 2.19352 0.00022 -0.00140 0.00004 -0.00123 2.19229 A4 1.92402 -0.00011 -0.00097 0.00148 0.00016 1.92418 A5 1.90437 0.00006 -0.00201 0.00054 -0.00099 1.90338 A6 1.97302 -0.00002 0.00688 -0.00069 0.00598 1.97900 A7 1.86651 -0.00015 0.00135 -0.00054 0.00079 1.86730 A8 1.90598 0.00019 0.00128 -0.00088 0.00080 1.90679 A9 1.88656 0.00003 -0.00694 0.00007 -0.00718 1.87938 A10 2.12220 0.00018 0.00094 0.00105 0.00127 2.12347 A11 2.12546 -0.00002 -0.00109 -0.00089 -0.00111 2.12435 A12 1.29668 -0.00049 -0.03845 -0.01583 -0.05463 1.24205 A13 2.03549 -0.00016 0.00020 -0.00014 -0.00014 2.03534 A14 2.12573 -0.00033 0.00269 -0.00389 -0.00073 2.12500 A15 1.33403 0.00056 0.03758 0.01757 0.05445 1.38848 A16 2.07394 -0.00017 0.00303 -0.00068 0.00231 2.07625 A17 2.01493 -0.00005 -0.00164 0.00081 -0.00093 2.01400 A18 2.19352 0.00022 -0.00140 0.00004 -0.00123 2.19229 A19 1.29668 -0.00049 -0.03845 -0.01583 -0.05463 1.24205 A20 1.33403 0.00056 0.03758 0.01757 0.05446 1.38848 A21 2.12573 -0.00033 0.00269 -0.00389 -0.00073 2.12500 A22 2.12546 -0.00002 -0.00109 -0.00089 -0.00111 2.12435 A23 2.12220 0.00018 0.00094 0.00105 0.00127 2.12347 A24 2.03549 -0.00016 0.00020 -0.00014 -0.00014 2.03534 A25 1.97302 -0.00002 0.00688 -0.00069 0.00598 1.97900 A26 1.88656 0.00003 -0.00694 0.00007 -0.00718 1.87938 A27 1.90598 0.00019 0.00128 -0.00088 0.00080 1.90679 A28 1.90437 0.00006 -0.00201 0.00054 -0.00099 1.90338 A29 1.92402 -0.00011 -0.00097 0.00148 0.00016 1.92418 A30 1.86651 -0.00015 0.00135 -0.00054 0.00079 1.86730 D1 2.79665 0.00011 0.03993 0.01652 0.05688 2.85353 D2 0.75182 0.00032 0.04002 0.01600 0.05642 0.80824 D3 -1.34787 0.00026 0.04575 0.01598 0.06232 -1.28555 D4 -0.38848 0.00037 0.04041 0.02079 0.06147 -0.32701 D5 -2.43330 0.00059 0.04050 0.02027 0.06100 -2.37230 D6 1.75019 0.00052 0.04622 0.02025 0.06690 1.81710 D7 -0.02878 0.00049 0.00247 0.00182 0.00439 -0.02439 D8 3.12272 0.00019 0.00285 -0.00069 0.00216 3.12488 D9 2.03087 -0.00016 -0.01549 -0.01141 -0.02562 2.00524 D10 -3.12551 0.00022 0.00210 -0.00262 -0.00026 -3.12577 D11 0.02600 -0.00009 0.00248 -0.00513 -0.00250 0.02350 D12 -1.06586 -0.00044 -0.01586 -0.01585 -0.03028 -1.09614 D13 -1.41705 0.00020 -0.02343 0.00434 -0.01843 -1.43548 D14 2.75631 0.00012 -0.02047 0.00406 -0.01600 2.74032 D15 0.73165 0.00018 -0.01895 0.00512 -0.01344 0.71821 D16 0.73165 0.00018 -0.01895 0.00512 -0.01344 0.71821 D17 -1.37818 0.00010 -0.01600 0.00483 -0.01101 -1.38919 D18 2.88034 0.00016 -0.01447 0.00590 -0.00846 2.87189 D19 2.75631 0.00012 -0.02047 0.00406 -0.01600 2.74032 D20 0.64649 0.00004 -0.01752 0.00377 -0.01356 0.63292 D21 -1.37818 0.00010 -0.01600 0.00483 -0.01101 -1.38919 D22 0.81134 0.00012 0.02403 0.01699 0.04067 0.85202 D23 -1.44182 0.00019 0.02508 0.01930 0.04444 -1.39738 D24 2.86687 0.00006 0.00350 0.00944 0.01286 2.87973 D25 2.86687 0.00006 0.00350 0.00944 0.01286 2.87973 D26 0.61371 0.00013 0.00455 0.01175 0.01662 0.63033 D27 -1.36078 0.00000 -0.01703 0.00190 -0.01495 -1.37574 D28 -1.44182 0.00019 0.02508 0.01930 0.04444 -1.39738 D29 2.58820 0.00026 0.02613 0.02161 0.04820 2.63640 D30 0.61371 0.00013 0.00455 0.01175 0.01662 0.63033 D31 2.03087 -0.00016 -0.01549 -0.01141 -0.02562 2.00524 D32 3.12272 0.00019 0.00285 -0.00069 0.00216 3.12488 D33 -0.02878 0.00049 0.00247 0.00181 0.00439 -0.02439 D34 -1.06586 -0.00044 -0.01586 -0.01585 -0.03028 -1.09614 D35 0.02600 -0.00009 0.00248 -0.00513 -0.00250 0.02350 D36 -3.12550 0.00022 0.00210 -0.00262 -0.00026 -3.12577 D37 -1.34787 0.00026 0.04575 0.01598 0.06232 -1.28555 D38 0.75182 0.00032 0.04002 0.01600 0.05642 0.80824 D39 2.79665 0.00011 0.03993 0.01652 0.05688 2.85353 D40 1.75019 0.00052 0.04622 0.02025 0.06690 1.81710 D41 -2.43330 0.00059 0.04049 0.02027 0.06100 -2.37230 D42 -0.38848 0.00037 0.04041 0.02079 0.06147 -0.32701 Item Value Threshold Converged? Maximum Force 0.001051 0.000015 NO RMS Force 0.000336 0.000010 NO Maximum Displacement 0.224168 0.000060 NO RMS Displacement 0.054429 0.000040 NO Predicted change in Energy=-1.259353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626059 0.029286 -0.292578 2 1 0 -1.983458 0.244943 -1.300891 3 6 0 -0.717811 1.071185 0.307753 4 1 0 -0.645877 0.932026 1.392866 5 1 0 -1.152407 2.064946 0.140009 6 6 0 -1.977844 -1.120435 0.285310 7 1 0 -2.627462 -1.834155 -0.213556 8 1 0 -1.634828 -1.387730 1.282138 9 6 0 1.626059 0.029290 0.292577 10 1 0 1.983457 0.244947 1.300891 11 6 0 1.977845 -1.120432 -0.285310 12 1 0 1.634830 -1.387726 -1.282139 13 1 0 2.627461 -1.834152 0.213558 14 6 0 0.717811 1.071186 -0.307754 15 1 0 1.152404 2.064949 -0.140009 16 1 0 0.645876 0.932029 -1.392866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091301 0.000000 3 C 1.506939 2.207323 0.000000 4 H 2.148585 3.085050 1.096362 0.000000 5 H 2.134335 2.465613 1.097530 1.763443 0.000000 6 C 1.334005 2.092923 2.528119 2.685780 3.293799 7 H 2.116948 2.433041 3.515612 3.762849 4.183752 8 H 2.118430 3.075582 2.799394 2.524193 3.668536 9 C 3.304343 3.951489 2.565054 2.680907 3.447760 10 H 3.951489 4.744016 2.994302 2.719180 3.807058 11 C 3.782860 4.311331 3.524411 3.729984 4.486202 12 H 3.690603 3.969631 3.756184 4.211713 4.659629 13 H 4.671296 5.279845 4.431783 4.444913 5.431001 14 C 2.565056 2.994303 1.562005 2.184289 2.164663 15 H 3.447761 3.807059 2.164662 2.620503 2.321759 16 H 2.680908 2.719181 2.184288 3.070657 2.620502 6 7 8 9 10 6 C 0.000000 7 H 1.086401 0.000000 8 H 1.087553 1.849789 0.000000 9 C 3.782862 4.671300 3.690604 0.000000 10 H 4.311332 5.279847 3.969631 1.091301 0.000000 11 C 3.996634 4.660837 3.947119 1.334004 2.092922 12 H 3.947120 4.416820 4.155259 2.118429 3.075582 13 H 4.660834 5.272251 4.416816 2.116947 2.433040 14 C 3.524413 4.431786 3.756186 1.506938 2.207322 15 H 4.486203 5.431004 4.659630 2.134335 2.465613 16 H 3.729986 4.444917 4.211715 2.148585 3.085050 11 12 13 14 15 11 C 0.000000 12 H 1.087553 0.000000 13 H 1.086401 1.849789 0.000000 14 C 2.528118 2.799393 3.515611 0.000000 15 H 3.293799 3.668536 4.183753 1.097530 0.000000 16 H 2.685780 2.524194 3.762849 1.096362 1.763442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614189 -0.033624 -0.352227 2 1 0 1.934235 -0.249282 -1.373011 3 6 0 0.728650 -1.075521 0.281126 4 1 0 0.696703 -0.936363 1.368151 5 1 0 1.156777 -2.069283 0.097501 6 6 0 1.987007 1.116097 0.212323 7 1 0 2.617824 1.829816 -0.310116 8 1 0 1.680911 1.383392 1.221100 9 6 0 -1.614189 -0.033623 0.352226 10 1 0 -1.934235 -0.249279 1.373011 11 6 0 -1.987004 1.116099 -0.212323 12 1 0 -1.680909 1.383393 -1.221100 13 1 0 -2.617818 1.829820 0.310117 14 6 0 -0.728653 -1.075521 -0.281126 15 1 0 -1.156779 -2.069283 -0.097500 16 1 0 -0.696704 -0.936364 -1.368151 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2886131 2.3235165 1.8076619 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6051634364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 -0.005114 0.000000 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.609060505 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002706743 -0.000627780 0.000942256 2 1 -0.000116919 -0.000120852 -0.000269156 3 6 0.000926163 -0.000662378 -0.001638850 4 1 -0.000079238 0.000061303 0.000527232 5 1 -0.000882010 0.000414692 0.000474637 6 6 -0.000361215 0.001409265 -0.000045064 7 1 0.000088349 -0.000562995 -0.000134974 8 1 -0.000160232 0.000088764 0.000399602 9 6 -0.002706457 -0.000628086 -0.000941793 10 1 0.000116890 -0.000120827 0.000269102 11 6 0.000361157 0.001409150 0.000044923 12 1 0.000160209 0.000088735 -0.000399614 13 1 -0.000088218 -0.000562997 0.000134972 14 6 -0.000926582 -0.000661983 0.001638604 15 1 0.000882058 0.000414715 -0.000474615 16 1 0.000079302 0.000061273 -0.000527260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706743 RMS 0.000836859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127435 RMS 0.000403023 Search for a local minimum. Step number 24 out of a maximum of 98 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 23 24 DE= -2.60D-04 DEPred=-1.26D-04 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 3.5216D+00 1.1770D+00 Trust test= 2.07D+00 RLast= 3.92D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00073 0.00443 0.01235 0.01732 0.02232 Eigenvalues --- 0.02521 0.02906 0.03585 0.03785 0.04105 Eigenvalues --- 0.04850 0.05354 0.05679 0.06156 0.06890 Eigenvalues --- 0.06908 0.08067 0.09178 0.09731 0.09851 Eigenvalues --- 0.10426 0.13036 0.13507 0.14937 0.15997 Eigenvalues --- 0.16108 0.19957 0.21767 0.36058 0.36264 Eigenvalues --- 0.36470 0.36482 0.36485 0.36498 0.36638 Eigenvalues --- 0.36697 0.36700 0.36873 0.40472 0.44706 Eigenvalues --- 0.47454 0.62422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.18926551D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.70594 0.00000 0.00085 0.00308 0.29013 Iteration 1 RMS(Cart)= 0.10439659 RMS(Int)= 0.04475928 Iteration 2 RMS(Cart)= 0.03526922 RMS(Int)= 0.02044146 Iteration 3 RMS(Cart)= 0.02861785 RMS(Int)= 0.00241338 Iteration 4 RMS(Cart)= 0.00015515 RMS(Int)= 0.00241165 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00241165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06226 0.00026 0.00021 -0.00019 0.00003 2.06228 R2 2.84770 -0.00113 -0.00257 0.00003 -0.00381 2.84389 R3 2.52090 -0.00047 0.00034 0.00049 0.00311 2.52401 R4 2.07182 0.00051 0.00062 -0.00041 0.00021 2.07204 R5 2.07403 0.00065 0.00025 0.00063 0.00088 2.07491 R6 2.95176 -0.00111 -0.00285 0.00149 0.00080 2.95257 R7 2.05300 0.00038 0.00038 -0.00107 -0.00069 2.05231 R8 2.05518 0.00029 0.00021 0.00053 0.00074 2.05592 R9 7.55254 -0.00087 -0.25999 0.89802 0.63673 8.18927 R10 2.06226 0.00026 0.00021 -0.00019 0.00003 2.06229 R11 2.52090 -0.00047 0.00034 0.00049 0.00311 2.52401 R12 2.84770 -0.00113 -0.00257 0.00003 -0.00382 2.84388 R13 2.05518 0.00029 0.00021 0.00053 0.00074 2.05592 R14 2.05300 0.00038 0.00038 -0.00107 -0.00069 2.05231 R15 2.07403 0.00065 0.00025 0.00063 0.00088 2.07491 R16 2.07182 0.00051 0.00062 -0.00041 0.00021 2.07204 A1 2.01400 -0.00002 0.00253 -0.00283 0.00015 2.01416 A2 2.07625 -0.00033 -0.00023 0.00499 0.00537 2.08163 A3 2.19229 0.00036 -0.00220 -0.00166 -0.00507 2.18722 A4 1.92418 -0.00025 0.00112 -0.00593 -0.00691 1.91728 A5 1.90338 -0.00006 0.00327 -0.00766 -0.00154 1.90184 A6 1.97900 -0.00009 -0.00705 0.01836 0.01009 1.98910 A7 1.86730 -0.00027 -0.00099 -0.00194 -0.00309 1.86421 A8 1.90679 0.00031 -0.00228 0.00701 0.00697 1.91375 A9 1.87938 0.00035 0.00633 -0.01112 -0.00633 1.87306 A10 2.12347 0.00023 0.00240 0.00336 0.00126 2.12473 A11 2.12435 -0.00007 -0.00248 -0.00190 -0.00075 2.12359 A12 1.24205 -0.00052 0.03831 -0.18165 -0.14489 1.09716 A13 2.03534 -0.00016 0.00008 -0.00145 -0.00049 2.03486 A14 2.12500 -0.00023 -0.01373 -0.00725 -0.01766 2.10734 A15 1.38848 0.00053 -0.03209 0.18841 0.15249 1.54097 A16 2.07625 -0.00033 -0.00023 0.00499 0.00537 2.08163 A17 2.01400 -0.00002 0.00253 -0.00283 0.00015 2.01416 A18 2.19229 0.00036 -0.00220 -0.00166 -0.00507 2.18722 A19 1.24205 -0.00052 0.03831 -0.18165 -0.14489 1.09717 A20 1.38848 0.00053 -0.03209 0.18841 0.15249 1.54097 A21 2.12500 -0.00023 -0.01373 -0.00725 -0.01766 2.10734 A22 2.12435 -0.00007 -0.00248 -0.00190 -0.00075 2.12359 A23 2.12347 0.00023 0.00240 0.00336 0.00126 2.12473 A24 2.03534 -0.00016 0.00008 -0.00145 -0.00049 2.03486 A25 1.97900 -0.00009 -0.00705 0.01836 0.01009 1.98910 A26 1.87938 0.00035 0.00633 -0.01112 -0.00633 1.87306 A27 1.90679 0.00031 -0.00228 0.00700 0.00697 1.91375 A28 1.90338 -0.00006 0.00327 -0.00766 -0.00154 1.90184 A29 1.92418 -0.00025 0.00112 -0.00593 -0.00691 1.91728 A30 1.86730 -0.00027 -0.00099 -0.00194 -0.00309 1.86421 D1 2.85353 -0.00001 -0.04355 0.18529 0.14421 2.99774 D2 0.80824 0.00050 -0.04496 0.19561 0.15279 0.96103 D3 -1.28555 0.00015 -0.05063 0.20315 0.15536 -1.13019 D4 -0.32701 0.00039 -0.03991 0.20058 0.16231 -0.16470 D5 -2.37230 0.00090 -0.04132 0.21090 0.17089 -2.20141 D6 1.81710 0.00055 -0.04699 0.21844 0.17346 1.99056 D7 -0.02439 0.00044 0.00475 0.00510 0.01030 -0.01409 D8 3.12488 0.00020 0.00062 0.00420 0.00560 3.13048 D9 2.00524 -0.00012 0.01008 -0.09805 -0.08201 1.92324 D10 -3.12577 0.00002 0.00095 -0.01053 -0.00833 -3.13410 D11 0.02350 -0.00021 -0.00318 -0.01142 -0.01302 0.01048 D12 -1.09614 -0.00054 0.00628 -0.11367 -0.10063 -1.19677 D13 -1.43548 0.00038 0.03538 -0.02446 0.01544 -1.42003 D14 2.74032 0.00027 0.03141 -0.01866 0.01546 2.75578 D15 0.71821 0.00023 0.03037 -0.01400 0.01893 0.73713 D16 0.71821 0.00023 0.03037 -0.01400 0.01893 0.73713 D17 -1.38919 0.00012 0.02640 -0.00819 0.01895 -1.37024 D18 2.87189 0.00008 0.02535 -0.00353 0.02241 2.89430 D19 2.74032 0.00027 0.03141 -0.01865 0.01546 2.75578 D20 0.63292 0.00015 0.02745 -0.01285 0.01548 0.64841 D21 -1.38919 0.00012 0.02640 -0.00819 0.01895 -1.37024 D22 0.85202 -0.00004 -0.00999 0.14871 0.13428 0.98629 D23 -1.39738 0.00010 -0.00429 0.16852 0.16239 -1.23499 D24 2.87973 -0.00002 0.01267 0.05840 0.07031 2.95004 D25 2.87973 -0.00002 0.01267 0.05840 0.07031 2.95004 D26 0.63033 0.00012 0.01836 0.07822 0.09843 0.72876 D27 -1.37574 0.00000 0.03532 -0.03191 0.00635 -1.36939 D28 -1.39738 0.00010 -0.00429 0.16852 0.16239 -1.23499 D29 2.63640 0.00023 0.00141 0.18834 0.19051 2.82691 D30 0.63033 0.00012 0.01837 0.07822 0.09843 0.72876 D31 2.00524 -0.00012 0.01008 -0.09805 -0.08201 1.92323 D32 3.12488 0.00020 0.00062 0.00420 0.00560 3.13048 D33 -0.02439 0.00044 0.00475 0.00510 0.01030 -0.01409 D34 -1.09614 -0.00054 0.00628 -0.11367 -0.10063 -1.19677 D35 0.02350 -0.00021 -0.00318 -0.01142 -0.01302 0.01048 D36 -3.12577 0.00002 0.00095 -0.01052 -0.00833 -3.13409 D37 -1.28555 0.00015 -0.05063 0.20316 0.15536 -1.13019 D38 0.80824 0.00050 -0.04496 0.19561 0.15280 0.96103 D39 2.85353 -0.00001 -0.04355 0.18529 0.14421 2.99774 D40 1.81710 0.00055 -0.04699 0.21844 0.17346 1.99055 D41 -2.37230 0.00090 -0.04132 0.21090 0.17089 -2.20141 D42 -0.32701 0.00039 -0.03991 0.20058 0.16231 -0.16470 Item Value Threshold Converged? Maximum Force 0.001127 0.000015 NO RMS Force 0.000403 0.000010 NO Maximum Displacement 0.533428 0.000060 NO RMS Displacement 0.138852 0.000040 NO Predicted change in Energy=-2.497400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631282 -0.010957 -0.285606 2 1 0 -1.866383 0.116338 -1.343666 3 6 0 -0.719965 1.031903 0.303230 4 1 0 -0.662017 0.904548 1.390741 5 1 0 -1.150799 2.025517 0.122362 6 6 0 -2.134314 -1.057948 0.373730 7 1 0 -2.782965 -1.780991 -0.112002 8 1 0 -1.917106 -1.228346 1.426064 9 6 0 1.631283 -0.010952 0.285605 10 1 0 1.866383 0.116341 1.343666 11 6 0 2.134314 -1.057944 -0.373730 12 1 0 1.917108 -1.228342 -1.426064 13 1 0 2.782964 -1.780987 0.112004 14 6 0 0.719965 1.031905 -0.303229 15 1 0 1.150796 2.025520 -0.122363 16 1 0 0.662016 0.904551 -1.390741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091314 0.000000 3 C 1.504920 2.205630 0.000000 4 H 2.141907 3.090106 1.096476 0.000000 5 H 2.131790 2.511228 1.097998 1.761892 0.000000 6 C 1.335648 2.097661 2.524447 2.655816 3.246266 7 H 2.118852 2.440691 3.512942 3.737482 4.148300 8 H 2.119799 3.079310 2.793319 2.475022 3.588104 9 C 3.312191 3.860621 2.572202 2.705308 3.451642 10 H 3.860621 4.599488 2.934273 2.648829 3.773582 11 C 3.909432 4.280805 3.601756 3.845023 4.532748 12 H 3.920936 4.016187 3.879861 4.374414 4.732576 13 H 4.772490 5.228311 4.496602 4.551391 5.473944 14 C 2.572204 2.934274 1.562431 2.189893 2.160590 15 H 3.451644 3.773583 2.160590 2.613878 2.314569 16 H 2.705308 2.648829 2.189892 3.080537 2.613875 6 7 8 9 10 6 C 0.000000 7 H 1.086036 0.000000 8 H 1.087944 1.849534 0.000000 9 C 3.909435 4.772496 3.920938 0.000000 10 H 4.280806 5.228315 4.016187 1.091314 0.000000 11 C 4.333576 4.977041 4.436474 1.335648 2.097660 12 H 4.436475 4.911504 4.778685 2.119799 3.079310 13 H 4.977037 5.570435 4.911499 2.118851 2.440689 14 C 3.601759 4.496606 3.879863 1.504918 2.205629 15 H 4.532751 5.473948 4.732578 2.131789 2.511229 16 H 3.845025 4.551395 4.374415 2.141906 3.090106 11 12 13 14 15 11 C 0.000000 12 H 1.087944 0.000000 13 H 1.086036 1.849534 0.000000 14 C 2.524445 2.793319 3.512940 0.000000 15 H 3.246266 3.588104 4.148300 1.097998 0.000000 16 H 2.655816 2.475022 3.737482 1.096476 1.761892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604645 0.002915 -0.409592 2 1 0 1.758096 -0.124380 -1.482539 3 6 0 0.741055 -1.039944 0.247251 4 1 0 0.766492 -0.912588 1.336008 5 1 0 1.156785 -2.033558 0.033947 6 6 0 2.156655 1.049905 0.209321 7 1 0 2.766239 1.772947 -0.324621 8 1 0 2.020607 1.220304 1.275190 9 6 0 -1.604646 0.002915 0.409591 10 1 0 -1.758097 -0.124377 1.482538 11 6 0 -2.156652 1.049908 -0.209320 12 1 0 -2.020605 1.220306 -1.275190 13 1 0 -2.766231 1.772952 0.324622 14 6 0 -0.741058 -1.039943 -0.247250 15 1 0 -1.156788 -2.033558 -0.033947 16 1 0 -0.766493 -0.912589 -1.336007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6241512 2.1195618 1.7297783 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1922616264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.000000 -0.014501 0.000000 Ang= -1.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.609655510 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001897789 -0.002736764 0.002447815 2 1 -0.000359933 -0.000396046 -0.000242142 3 6 0.002225054 -0.000137183 -0.002367838 4 1 0.000429484 0.000345322 0.000638821 5 1 -0.001028945 0.000614866 0.000201141 6 6 0.000839707 0.002707101 -0.001808218 7 1 -0.000328624 -0.000491342 -0.000112704 8 1 -0.000021538 0.000094079 0.000143855 9 6 -0.001897557 -0.002737294 -0.002446982 10 1 0.000359916 -0.000395919 0.000242051 11 6 -0.000839586 0.002706849 0.001807915 12 1 0.000021501 0.000094034 -0.000143894 13 1 0.000328778 -0.000491366 0.000112699 14 6 -0.002225630 -0.000136506 0.002367354 15 1 0.001028963 0.000614897 -0.000201051 16 1 -0.000429376 0.000345271 -0.000638822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737294 RMS 0.001321089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002456754 RMS 0.000605107 Search for a local minimum. Step number 25 out of a maximum of 98 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 24 25 DE= -5.95D-04 DEPred=-2.50D-04 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-01 DXNew= 3.5216D+00 2.9649D+00 Trust test= 2.38D+00 RLast= 9.88D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00049 0.00344 0.01225 0.01735 0.02232 Eigenvalues --- 0.02618 0.02949 0.03431 0.03631 0.03692 Eigenvalues --- 0.04398 0.05205 0.05621 0.05751 0.06980 Eigenvalues --- 0.08131 0.08259 0.08937 0.09945 0.10048 Eigenvalues --- 0.10519 0.12370 0.13206 0.14563 0.15999 Eigenvalues --- 0.16103 0.20797 0.21792 0.35109 0.36254 Eigenvalues --- 0.36475 0.36482 0.36485 0.36498 0.36629 Eigenvalues --- 0.36697 0.36700 0.36784 0.40290 0.44900 Eigenvalues --- 0.47454 0.62101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.72495622D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72912 0.00000 0.00192 0.00249 0.26647 Iteration 1 RMS(Cart)= 0.11910733 RMS(Int)= 0.02906728 Iteration 2 RMS(Cart)= 0.03493575 RMS(Int)= 0.00503220 Iteration 3 RMS(Cart)= 0.00699973 RMS(Int)= 0.00102580 Iteration 4 RMS(Cart)= 0.00001207 RMS(Int)= 0.00102577 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06228 0.00027 0.00009 -0.00026 -0.00018 2.06211 R2 2.84389 -0.00003 0.00055 -0.00294 -0.00268 2.84121 R3 2.52401 -0.00228 -0.00093 0.00076 -0.00046 2.52355 R4 2.07204 0.00062 0.00037 0.00043 0.00080 2.07284 R5 2.07491 0.00093 0.00002 0.00169 0.00171 2.07663 R6 2.95257 -0.00246 -0.00294 -0.01180 -0.01526 2.93731 R7 2.05231 0.00057 0.00047 -0.00095 -0.00048 2.05184 R8 2.05592 0.00012 -0.00021 -0.00018 -0.00039 2.05553 R9 8.18927 -0.00140 -0.34132 0.81906 0.47827 8.66754 R10 2.06229 0.00027 0.00009 -0.00026 -0.00018 2.06211 R11 2.52401 -0.00228 -0.00093 0.00076 -0.00046 2.52355 R12 2.84388 -0.00003 0.00056 -0.00294 -0.00268 2.84121 R13 2.05592 0.00012 -0.00021 -0.00018 -0.00039 2.05553 R14 2.05231 0.00057 0.00047 -0.00095 -0.00048 2.05184 R15 2.07491 0.00093 0.00002 0.00169 0.00171 2.07663 R16 2.07204 0.00062 0.00037 0.00043 0.00080 2.07284 A1 2.01416 0.00015 0.00107 0.00143 0.00359 2.01774 A2 2.08163 -0.00091 -0.00270 0.00076 -0.00086 2.08077 A3 2.18722 0.00076 0.00150 -0.00165 -0.00256 2.18466 A4 1.91728 -0.00006 0.00117 -0.00047 0.00034 1.91761 A5 1.90184 -0.00003 0.00146 -0.00275 -0.00056 1.90128 A6 1.98910 0.00009 -0.00709 0.01357 0.00594 1.99503 A7 1.86421 -0.00017 -0.00037 -0.00376 -0.00420 1.86002 A8 1.91375 -0.00011 -0.00208 0.00162 -0.00006 1.91370 A9 1.87306 0.00028 0.00739 -0.00953 -0.00222 1.87084 A10 2.12473 0.00032 0.00010 0.00012 -0.00248 2.12225 A11 2.12359 -0.00023 -0.00002 0.00014 0.00152 2.12512 A12 1.09716 -0.00050 0.06701 -0.20841 -0.14229 0.95488 A13 2.03486 -0.00009 -0.00009 -0.00023 0.00093 2.03579 A14 2.10734 0.00019 0.00190 -0.03949 -0.03543 2.07191 A15 1.54097 0.00016 -0.06814 0.22060 0.15144 1.69241 A16 2.08163 -0.00091 -0.00270 0.00076 -0.00086 2.08077 A17 2.01416 0.00015 0.00107 0.00143 0.00359 2.01774 A18 2.18722 0.00076 0.00150 -0.00165 -0.00256 2.18466 A19 1.09717 -0.00050 0.06701 -0.20841 -0.14229 0.95488 A20 1.54097 0.00016 -0.06815 0.22060 0.15144 1.69241 A21 2.10734 0.00020 0.00191 -0.03949 -0.03543 2.07191 A22 2.12359 -0.00023 -0.00002 0.00014 0.00153 2.12512 A23 2.12473 0.00032 0.00010 0.00012 -0.00248 2.12225 A24 2.03486 -0.00009 -0.00009 -0.00023 0.00093 2.03579 A25 1.98910 0.00009 -0.00709 0.01357 0.00594 1.99504 A26 1.87306 0.00028 0.00739 -0.00953 -0.00222 1.87084 A27 1.91375 -0.00011 -0.00208 0.00162 -0.00006 1.91370 A28 1.90184 -0.00003 0.00146 -0.00275 -0.00056 1.90128 A29 1.91728 -0.00006 0.00117 -0.00047 0.00034 1.91761 A30 1.86421 -0.00017 -0.00037 -0.00376 -0.00420 1.86001 D1 2.99774 0.00024 -0.06903 0.19812 0.12951 3.12725 D2 0.96103 0.00050 -0.07011 0.20450 0.13469 1.09572 D3 -1.13019 0.00011 -0.07588 0.20975 0.13404 -0.99615 D4 -0.16470 0.00067 -0.07396 0.22941 0.15579 -0.00891 D5 -2.20141 0.00093 -0.07504 0.23579 0.16097 -2.04044 D6 1.99056 0.00055 -0.08080 0.24104 0.16032 2.15088 D7 -0.01409 0.00035 -0.00434 0.02382 0.01959 0.00550 D8 3.13048 0.00024 -0.00363 0.01185 0.00861 3.13910 D9 1.92324 0.00026 0.03252 -0.12133 -0.08844 1.83480 D10 -3.13410 -0.00011 0.00068 -0.00859 -0.00761 3.14148 D11 0.01048 -0.00022 0.00138 -0.02055 -0.01859 -0.00811 D12 -1.19677 -0.00021 0.03754 -0.15373 -0.11564 -1.31241 D13 -1.42003 0.00063 0.01360 0.08140 0.09643 -1.32361 D14 2.75578 0.00042 0.01114 0.08305 0.09497 2.85075 D15 0.73713 0.00053 0.00862 0.09185 0.10115 0.83828 D16 0.73713 0.00053 0.00862 0.09185 0.10115 0.83829 D17 -1.37024 0.00032 0.00615 0.09350 0.09969 -1.27055 D18 2.89430 0.00043 0.00363 0.10230 0.10588 3.00018 D19 2.75578 0.00042 0.01114 0.08305 0.09497 2.85075 D20 0.64841 0.00021 0.00868 0.08470 0.09351 0.74192 D21 -1.37024 0.00032 0.00615 0.09350 0.09969 -1.27055 D22 0.98629 -0.00023 -0.05132 0.20144 0.14630 1.13259 D23 -1.23499 -0.00006 -0.05881 0.25926 0.19858 -1.03641 D24 2.95004 -0.00012 -0.01844 0.12386 0.10471 3.05476 D25 2.95004 -0.00012 -0.01844 0.12386 0.10471 3.05475 D26 0.72876 0.00005 -0.02592 0.18168 0.15699 0.88575 D27 -1.36939 -0.00001 0.01445 0.04627 0.06312 -1.30627 D28 -1.23499 -0.00006 -0.05881 0.25927 0.19858 -1.03641 D29 2.82691 0.00011 -0.06630 0.31709 0.25086 3.07777 D30 0.72876 0.00005 -0.02592 0.18168 0.15699 0.88575 D31 1.92323 0.00026 0.03252 -0.12133 -0.08844 1.83480 D32 3.13048 0.00024 -0.00363 0.01185 0.00861 3.13910 D33 -0.01409 0.00035 -0.00434 0.02382 0.01959 0.00550 D34 -1.19677 -0.00021 0.03754 -0.15373 -0.11564 -1.31241 D35 0.01048 -0.00022 0.00138 -0.02055 -0.01859 -0.00810 D36 -3.13409 -0.00011 0.00068 -0.00859 -0.00761 3.14149 D37 -1.13019 0.00011 -0.07588 0.20975 0.13404 -0.99614 D38 0.96103 0.00050 -0.07011 0.20450 0.13469 1.09573 D39 2.99774 0.00024 -0.06904 0.19812 0.12951 3.12725 D40 1.99055 0.00055 -0.08080 0.24103 0.16032 2.15088 D41 -2.20141 0.00093 -0.07503 0.23579 0.16097 -2.04044 D42 -0.16470 0.00067 -0.07396 0.22941 0.15579 -0.00891 Item Value Threshold Converged? Maximum Force 0.002457 0.000015 NO RMS Force 0.000605 0.000010 NO Maximum Displacement 0.457221 0.000060 NO RMS Displacement 0.136838 0.000040 NO Predicted change in Energy=-3.239494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608313 -0.074090 -0.267154 2 1 0 -1.723765 -0.079261 -1.352238 3 6 0 -0.722273 1.006858 0.286928 4 1 0 -0.684581 0.933875 1.380749 5 1 0 -1.164622 1.985259 0.053159 6 6 0 -2.246580 -0.993946 0.460709 7 1 0 -2.873811 -1.750235 -0.001389 8 1 0 -2.159057 -1.028396 1.544375 9 6 0 1.608314 -0.074085 0.267153 10 1 0 1.723765 -0.079258 1.352237 11 6 0 2.246581 -0.993942 -0.460709 12 1 0 2.159059 -1.028392 -1.544375 13 1 0 2.873811 -1.750232 0.001390 14 6 0 0.722273 1.006860 -0.286928 15 1 0 1.164619 1.985262 -0.053160 16 1 0 0.684579 0.933877 -1.380748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091221 0.000000 3 C 1.503503 2.206696 0.000000 4 H 2.141228 3.094441 1.096901 0.000000 5 H 2.130817 2.559302 1.098903 1.760211 0.000000 6 C 1.335404 2.096845 2.521294 2.646282 3.195683 7 H 2.116974 2.437120 3.509103 3.729274 4.108311 8 H 2.120296 3.079075 2.790659 2.459951 3.506386 9 C 3.260702 3.704754 2.569138 2.741067 3.460617 10 H 3.704754 4.381740 2.880562 2.612927 3.780558 11 C 3.967845 4.170744 3.657356 3.962216 4.558070 12 H 4.090853 4.001760 3.974669 4.526934 4.762464 13 H 4.792807 5.075643 4.540363 4.665749 5.501410 14 C 2.569139 2.880563 1.554357 2.183050 2.152509 15 H 3.460618 3.780558 2.152509 2.565355 2.331666 16 H 2.741066 2.612926 2.183050 3.082283 2.565354 6 7 8 9 10 6 C 0.000000 7 H 1.085785 0.000000 8 H 1.087740 1.849679 0.000000 9 C 3.967848 4.792811 4.090854 0.000000 10 H 4.170745 5.075646 4.001761 1.091221 0.000000 11 C 4.586666 5.196284 4.840578 1.335404 2.096844 12 H 4.840578 5.313345 5.309096 2.120296 3.079074 13 H 5.196281 5.747622 5.313342 2.116974 2.437118 14 C 3.657358 4.540366 3.974669 1.503502 2.206695 15 H 4.558071 5.501412 4.762465 2.130816 2.559303 16 H 3.962216 4.665751 4.526934 2.141227 3.094440 11 12 13 14 15 11 C 0.000000 12 H 1.087740 0.000000 13 H 1.085784 1.849679 0.000000 14 C 2.521294 2.790659 3.509102 0.000000 15 H 3.195684 3.506387 4.108312 1.098903 0.000000 16 H 2.646281 2.459952 3.729273 1.096901 1.760210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566645 0.060793 -0.451294 2 1 0 1.555880 0.065965 -1.542449 3 6 0 0.750600 -1.020154 0.201505 4 1 0 0.839613 -0.947172 1.292349 5 1 0 1.162957 -1.998555 -0.081835 6 6 0 2.284779 0.980648 0.197901 7 1 0 2.854384 1.736937 -0.333610 8 1 0 2.323122 1.015098 1.284419 9 6 0 -1.566646 0.060792 0.451294 10 1 0 -1.555880 0.065965 1.542449 11 6 0 -2.284777 0.980650 -0.197901 12 1 0 -2.323121 1.015101 -1.284419 13 1 0 -2.854379 1.736940 0.333612 14 6 0 -0.750602 -1.020154 -0.201505 15 1 0 -1.162958 -1.998556 0.081833 16 1 0 -0.839614 -0.947171 -1.292349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9672700 2.0009739 1.6833771 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6692819083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000000 -0.014126 0.000000 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610218312 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097469 -0.002285057 0.003101131 2 1 -0.000011694 -0.000378934 -0.000334207 3 6 0.001714612 0.000666145 -0.001713707 4 1 -0.000008666 0.000209152 0.000619036 5 1 -0.000892719 0.000624613 -0.000048830 6 6 0.001806576 0.001548152 -0.002572229 7 1 -0.000850354 -0.000398367 0.000079787 8 1 0.000099092 0.000014265 0.000277101 9 6 -0.000097364 -0.002285674 -0.003100495 10 1 0.000011709 -0.000378825 0.000334114 11 6 -0.001806472 0.001548118 0.002572080 12 1 -0.000099135 0.000014253 -0.000277163 13 1 0.000850465 -0.000398399 -0.000079767 14 6 -0.001714979 0.000666774 0.001713300 15 1 0.000892757 0.000624640 0.000048898 16 1 0.000008703 0.000209144 -0.000619048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101131 RMS 0.001229692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940755 RMS 0.000504006 Search for a local minimum. Step number 26 out of a maximum of 98 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 25 26 DE= -5.63D-04 DEPred=-3.24D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-01 DXNew= 4.9864D+00 2.9174D+00 Trust test= 1.74D+00 RLast= 9.72D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00247 0.01211 0.01702 0.02231 Eigenvalues --- 0.02586 0.02950 0.03203 0.03289 0.03608 Eigenvalues --- 0.03712 0.05139 0.05558 0.05619 0.07096 Eigenvalues --- 0.08040 0.09032 0.09054 0.10097 0.10110 Eigenvalues --- 0.10755 0.11671 0.13381 0.14344 0.15963 Eigenvalues --- 0.16000 0.19689 0.21836 0.34508 0.36249 Eigenvalues --- 0.36482 0.36483 0.36485 0.36498 0.36615 Eigenvalues --- 0.36697 0.36700 0.36777 0.40518 0.45004 Eigenvalues --- 0.47454 0.58884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.29195935D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.71269 0.00010 0.00397 0.00030 0.28294 Iteration 1 RMS(Cart)= 0.08564338 RMS(Int)= 0.00559698 Iteration 2 RMS(Cart)= 0.00403032 RMS(Int)= 0.00465724 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00465723 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00465723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06211 0.00034 0.00010 0.00060 0.00070 2.06281 R2 2.84121 0.00081 0.00144 -0.00063 0.00160 2.84281 R3 2.52355 -0.00194 -0.00078 -0.00167 -0.00927 2.51427 R4 2.07284 0.00060 -0.00001 0.00202 0.00201 2.07485 R5 2.07663 0.00093 -0.00053 0.00311 0.00258 2.07920 R6 2.93731 -0.00098 0.00266 -0.01565 -0.01947 2.91784 R7 2.05184 0.00073 0.00059 0.00123 0.00182 2.05366 R8 2.05553 0.00028 -0.00017 0.00049 0.00032 2.05586 R9 8.66754 -0.00109 -0.46452 0.36641 -0.09241 8.57513 R10 2.06211 0.00034 0.00010 0.00059 0.00070 2.06281 R11 2.52355 -0.00194 -0.00078 -0.00167 -0.00927 2.51427 R12 2.84121 0.00081 0.00144 -0.00062 0.00160 2.84281 R13 2.05553 0.00028 -0.00017 0.00049 0.00033 2.05586 R14 2.05184 0.00073 0.00059 0.00123 0.00182 2.05366 R15 2.07663 0.00093 -0.00053 0.00311 0.00258 2.07920 R16 2.07284 0.00060 -0.00001 0.00202 0.00201 2.07485 A1 2.01774 -0.00009 -0.00022 0.00350 0.00555 2.02329 A2 2.08077 -0.00068 -0.00249 -0.00167 -0.00172 2.07905 A3 2.18466 0.00076 0.00251 -0.00191 -0.00388 2.18079 A4 1.91761 -0.00034 0.00227 -0.00348 0.00321 1.92082 A5 1.90128 0.00005 0.00163 0.00058 -0.00167 1.89961 A6 1.99503 0.00005 -0.00824 0.00467 -0.00440 1.99063 A7 1.86002 -0.00013 0.00155 -0.00585 -0.00442 1.85560 A8 1.91370 0.00012 -0.00277 0.00153 -0.00449 1.90920 A9 1.87084 0.00026 0.00624 0.00191 0.01191 1.88274 A10 2.12225 0.00043 0.00013 -0.00056 0.00551 2.12776 A11 2.12512 -0.00027 -0.00001 0.00080 -0.00819 2.11693 A12 0.95488 -0.00014 0.10752 -0.14346 -0.03668 0.91820 A13 2.03579 -0.00015 -0.00012 -0.00029 0.00267 2.03846 A14 2.07191 0.00034 0.01359 -0.05414 -0.04314 2.02877 A15 1.69241 -0.00003 -0.11134 0.16816 0.06643 1.75884 A16 2.08077 -0.00068 -0.00249 -0.00167 -0.00172 2.07905 A17 2.01774 -0.00009 -0.00022 0.00350 0.00555 2.02329 A18 2.18466 0.00076 0.00251 -0.00191 -0.00388 2.18079 A19 0.95488 -0.00014 0.10752 -0.14346 -0.03668 0.91820 A20 1.69241 -0.00003 -0.11134 0.16816 0.06643 1.75884 A21 2.07191 0.00034 0.01359 -0.05414 -0.04313 2.02877 A22 2.12512 -0.00027 -0.00001 0.00080 -0.00819 2.11693 A23 2.12225 0.00043 0.00013 -0.00056 0.00551 2.12776 A24 2.03579 -0.00015 -0.00012 -0.00029 0.00267 2.03846 A25 1.99504 0.00005 -0.00824 0.00467 -0.00440 1.99063 A26 1.87084 0.00026 0.00624 0.00191 0.01191 1.88274 A27 1.91370 0.00012 -0.00277 0.00153 -0.00449 1.90920 A28 1.90128 0.00005 0.00163 0.00058 -0.00167 1.89961 A29 1.91761 -0.00034 0.00227 -0.00348 0.00321 1.92082 A30 1.86001 -0.00013 0.00155 -0.00585 -0.00441 1.85560 D1 3.12725 0.00005 -0.10496 0.12529 0.01639 -3.13955 D2 1.09572 0.00038 -0.10908 0.13394 0.02086 1.11658 D3 -0.99615 -0.00002 -0.11277 0.12802 0.00973 -0.98641 D4 -0.00891 0.00029 -0.11840 0.14369 0.02248 0.01357 D5 -2.04044 0.00062 -0.12253 0.15234 0.02695 -2.01349 D6 2.15088 0.00022 -0.12622 0.14642 0.01583 2.16671 D7 0.00550 -0.00014 -0.00965 0.01023 0.00057 0.00608 D8 3.13910 0.00009 -0.00477 0.00428 -0.00119 3.13791 D9 1.83480 0.00000 0.05953 -0.12452 -0.07734 1.75746 D10 3.14148 -0.00039 0.00419 -0.00876 -0.00568 3.13580 D11 -0.00811 -0.00015 0.00907 -0.01472 -0.00744 -0.01555 D12 -1.31241 -0.00025 0.07337 -0.14352 -0.08359 -1.39600 D13 -1.32361 0.00079 -0.01956 0.18019 0.15400 -1.16961 D14 2.85075 0.00052 -0.02074 0.17516 0.15043 3.00118 D15 0.83828 0.00047 -0.02452 0.18023 0.15152 0.98981 D16 0.83829 0.00047 -0.02452 0.18023 0.15152 0.98981 D17 -1.27055 0.00020 -0.02570 0.17519 0.14796 -1.12259 D18 3.00018 0.00016 -0.02948 0.18026 0.14905 -3.13396 D19 2.85075 0.00052 -0.02074 0.17516 0.15043 3.00118 D20 0.74192 0.00024 -0.02192 0.17012 0.14687 0.88879 D21 -1.27055 0.00020 -0.02570 0.17519 0.14796 -1.12258 D22 1.13259 -0.00048 -0.09650 0.16328 0.07374 1.20633 D23 -1.03641 -0.00020 -0.12005 0.24430 0.12509 -0.91132 D24 3.05476 -0.00017 -0.05288 0.14604 0.09602 -3.13241 D25 3.05475 -0.00017 -0.05288 0.14604 0.09602 -3.13241 D26 0.88575 0.00011 -0.07643 0.22706 0.14738 1.03312 D27 -1.30627 0.00014 -0.00926 0.12880 0.11831 -1.18796 D28 -1.03641 -0.00020 -0.12005 0.24430 0.12509 -0.91132 D29 3.07777 0.00008 -0.14360 0.32532 0.17644 -3.02897 D30 0.88575 0.00011 -0.07643 0.22706 0.14737 1.03312 D31 1.83480 0.00000 0.05953 -0.12452 -0.07733 1.75746 D32 3.13910 0.00009 -0.00477 0.00428 -0.00119 3.13791 D33 0.00550 -0.00014 -0.00965 0.01023 0.00057 0.00608 D34 -1.31241 -0.00025 0.07337 -0.14352 -0.08359 -1.39600 D35 -0.00810 -0.00015 0.00907 -0.01472 -0.00744 -0.01555 D36 3.14149 -0.00039 0.00419 -0.00877 -0.00569 3.13580 D37 -0.99614 -0.00002 -0.11277 0.12802 0.00973 -0.98641 D38 1.09573 0.00038 -0.10908 0.13394 0.02085 1.11658 D39 3.12725 0.00005 -0.10496 0.12528 0.01638 -3.13955 D40 2.15088 0.00022 -0.12622 0.14642 0.01583 2.16671 D41 -2.04044 0.00062 -0.12253 0.15234 0.02695 -2.01349 D42 -0.00891 0.00029 -0.11840 0.14369 0.02248 0.01357 Item Value Threshold Converged? Maximum Force 0.001941 0.000015 NO RMS Force 0.000504 0.000010 NO Maximum Displacement 0.250461 0.000060 NO RMS Displacement 0.085827 0.000040 NO Predicted change in Energy=-2.489713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557318 -0.116353 -0.262023 2 1 0 -1.616711 -0.211799 -1.347808 3 6 0 -0.729315 1.029071 0.253231 4 1 0 -0.733945 1.033025 1.351178 5 1 0 -1.195983 1.974526 -0.061287 6 6 0 -2.212806 -0.986916 0.501310 7 1 0 -2.801955 -1.794718 0.075420 8 1 0 -2.175391 -0.926768 1.586913 9 6 0 1.557318 -0.116350 0.262023 10 1 0 1.616712 -0.211797 1.347808 11 6 0 2.212807 -0.986913 -0.501310 12 1 0 2.175391 -0.926766 -1.586914 13 1 0 2.801959 -1.794713 -0.075421 14 6 0 0.729313 1.029072 -0.253230 15 1 0 1.195980 1.974528 0.061288 16 1 0 0.733942 1.033026 -1.351178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091590 0.000000 3 C 1.504350 2.211460 0.000000 4 H 2.145094 3.100547 1.097965 0.000000 5 H 2.131345 2.571413 1.100266 1.759251 0.000000 6 C 1.330497 2.091739 2.515252 2.643760 3.181287 7 H 2.116577 2.436394 3.507312 3.728318 4.099394 8 H 2.111244 3.071790 2.774014 2.444203 3.477544 9 C 3.158414 3.560214 2.557490 2.785176 3.472314 10 H 3.560215 4.209677 2.870836 2.659921 3.831033 11 C 3.876722 3.997820 3.645491 4.024327 4.536914 12 H 4.042922 3.866315 3.955850 4.575740 4.702254 13 H 4.674933 4.863047 4.533394 4.746988 5.494625 14 C 2.557490 2.870835 1.544052 2.171466 2.153484 15 H 3.472313 3.831032 2.153483 2.504966 2.395102 16 H 2.785175 2.659920 2.171466 3.075292 2.504966 6 7 8 9 10 6 C 0.000000 7 H 1.086748 0.000000 8 H 1.087912 1.852169 0.000000 9 C 3.876722 4.674933 4.042923 0.000000 10 H 3.997822 4.863048 3.866317 1.091590 0.000000 11 C 4.537763 5.112045 4.860100 1.330497 2.091739 12 H 4.860100 5.318898 5.385395 2.111244 3.071790 13 H 5.112046 5.605944 5.318900 2.116577 2.436393 14 C 3.645490 4.533393 3.955849 1.504350 2.211460 15 H 4.536914 5.494624 4.702254 2.131345 2.571413 16 H 4.024326 4.746987 4.575740 2.145094 3.100547 11 12 13 14 15 11 C 0.000000 12 H 1.087912 0.000000 13 H 1.086748 1.852169 0.000000 14 C 2.515252 2.774014 3.507312 0.000000 15 H 3.181287 3.477545 4.099394 1.100266 0.000000 16 H 2.643760 2.444203 3.728318 1.097965 1.759251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507921 0.100226 -0.469114 2 1 0 1.420727 0.195672 -1.553022 3 6 0 0.756748 -1.045198 0.152830 4 1 0 0.909019 -1.049152 1.240177 5 1 0 1.176870 -1.990653 -0.221601 6 6 0 2.260128 0.970789 0.199113 7 1 0 2.786638 1.778590 -0.302152 8 1 0 2.369076 0.910641 1.279883 9 6 0 -1.507921 0.100225 0.469114 10 1 0 -1.420729 0.195671 1.553022 11 6 0 -2.260128 0.970789 -0.199113 12 1 0 -2.369075 0.910642 -1.279883 13 1 0 -2.786639 1.778589 0.302153 14 6 0 -0.756748 -1.045197 -0.152830 15 1 0 -1.176869 -1.990653 0.221600 16 1 0 -0.909019 -1.049151 -1.240178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8947098 2.0649358 1.7200030 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6433954972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 -0.006972 0.000000 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610594008 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350799 0.001587040 -0.000263444 2 1 0.000486381 0.000127348 -0.000158917 3 6 -0.001214081 0.001197291 0.000270092 4 1 -0.000777223 -0.000634006 0.000150987 5 1 0.000340326 0.000444514 -0.000053490 6 6 -0.000733189 -0.002257781 0.001035301 7 1 -0.000347281 0.000064343 0.000325247 8 1 -0.000519317 -0.000528808 0.000381132 9 6 -0.001350855 0.001586964 0.000263607 10 1 -0.000486379 0.000127381 0.000158895 11 6 0.000733287 -0.002257783 -0.001035369 12 1 0.000519300 -0.000528787 -0.000381143 13 1 0.000347229 0.000064337 -0.000325229 14 6 0.001214120 0.001197453 -0.000270173 15 1 -0.000340320 0.000444494 0.000053488 16 1 0.000777205 -0.000633998 -0.000150985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257783 RMS 0.000832887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864467 RMS 0.000600809 Search for a local minimum. Step number 27 out of a maximum of 98 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 26 27 DE= -3.76D-04 DEPred=-2.49D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 4.9864D+00 1.9021D+00 Trust test= 1.51D+00 RLast= 6.34D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00189 0.01198 0.01646 0.02231 Eigenvalues --- 0.02633 0.02986 0.02991 0.03311 0.03543 Eigenvalues --- 0.03544 0.05193 0.05572 0.05631 0.07037 Eigenvalues --- 0.07795 0.08852 0.09236 0.10133 0.10142 Eigenvalues --- 0.11086 0.11804 0.13390 0.14461 0.15999 Eigenvalues --- 0.16145 0.20835 0.21858 0.34494 0.36248 Eigenvalues --- 0.36482 0.36485 0.36498 0.36502 0.36640 Eigenvalues --- 0.36697 0.36700 0.36775 0.40495 0.44824 Eigenvalues --- 0.47454 0.62465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.98785406D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93837 -0.03986 0.92452 -1.97328 1.15025 Iteration 1 RMS(Cart)= 0.04838036 RMS(Int)= 0.00246755 Iteration 2 RMS(Cart)= 0.00142202 RMS(Int)= 0.00220468 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00220468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00220468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00012 0.00003 0.00026 0.00029 2.06310 R2 2.84281 0.00028 -0.00281 0.00219 -0.00100 2.84181 R3 2.51427 0.00286 0.00344 0.00063 0.00506 2.51933 R4 2.07485 0.00015 0.00032 0.00040 0.00072 2.07557 R5 2.07920 0.00025 0.00066 0.00051 0.00117 2.08037 R6 2.91784 0.00123 0.00219 0.00150 0.00438 2.92222 R7 2.05366 0.00001 0.00000 0.00008 0.00009 2.05374 R8 2.05586 0.00033 0.00036 0.00041 0.00077 2.05663 R9 8.57513 0.00057 0.14918 0.01285 0.16148 8.73661 R10 2.06281 0.00012 0.00003 0.00026 0.00029 2.06310 R11 2.51427 0.00286 0.00344 0.00063 0.00506 2.51933 R12 2.84281 0.00028 -0.00281 0.00219 -0.00100 2.84181 R13 2.05586 0.00033 0.00036 0.00041 0.00077 2.05663 R14 2.05366 0.00001 0.00000 0.00008 0.00009 2.05374 R15 2.07920 0.00025 0.00066 0.00051 0.00117 2.08037 R16 2.07485 0.00015 0.00032 0.00040 0.00072 2.07557 A1 2.02329 -0.00040 0.00049 -0.00345 -0.00181 2.02149 A2 2.07905 0.00045 0.00195 -0.00151 0.00154 2.08059 A3 2.18079 -0.00005 -0.00226 0.00500 0.00025 2.18103 A4 1.92082 -0.00061 -0.00610 -0.00135 -0.00874 1.91208 A5 1.89961 0.00063 0.00003 0.00511 0.00730 1.90691 A6 1.99063 -0.00058 0.00109 -0.00103 -0.00140 1.98923 A7 1.85560 -0.00003 -0.00275 0.00326 0.00032 1.85592 A8 1.90920 0.00079 0.00509 0.00080 0.00725 1.91645 A9 1.88274 -0.00015 0.00254 -0.00652 -0.00447 1.87827 A10 2.12776 0.00023 -0.00051 0.00091 -0.00425 2.12351 A11 2.11693 0.00024 0.00101 0.00246 0.00819 2.12511 A12 0.91820 0.00016 -0.03970 -0.00803 -0.04927 0.86893 A13 2.03846 -0.00046 -0.00049 -0.00332 -0.00390 2.03456 A14 2.02877 -0.00030 -0.00744 -0.00405 -0.00787 2.02090 A15 1.75884 0.00068 0.04340 0.01714 0.05635 1.81519 A16 2.07905 0.00045 0.00195 -0.00151 0.00154 2.08059 A17 2.02329 -0.00040 0.00049 -0.00345 -0.00181 2.02149 A18 2.18079 -0.00005 -0.00226 0.00500 0.00024 2.18103 A19 0.91820 0.00016 -0.03970 -0.00803 -0.04927 0.86893 A20 1.75884 0.00068 0.04340 0.01714 0.05635 1.81519 A21 2.02877 -0.00030 -0.00743 -0.00405 -0.00787 2.02090 A22 2.11693 0.00024 0.00101 0.00246 0.00818 2.12511 A23 2.12776 0.00023 -0.00051 0.00091 -0.00425 2.12351 A24 2.03846 -0.00046 -0.00049 -0.00332 -0.00390 2.03456 A25 1.99063 -0.00058 0.00109 -0.00103 -0.00140 1.98923 A26 1.88274 -0.00015 0.00254 -0.00652 -0.00447 1.87827 A27 1.90920 0.00079 0.00509 0.00080 0.00725 1.91645 A28 1.89961 0.00063 0.00003 0.00511 0.00730 1.90691 A29 1.92082 -0.00061 -0.00610 -0.00135 -0.00874 1.91208 A30 1.85560 -0.00003 -0.00275 0.00326 0.00032 1.85592 D1 -3.13955 -0.00029 0.03911 0.01108 0.05184 -3.08771 D2 1.11658 -0.00027 0.04591 0.00499 0.05219 1.16877 D3 -0.98641 -0.00015 0.04198 0.01033 0.05359 -0.93282 D4 0.01357 -0.00024 0.04569 0.00726 0.05385 0.06742 D5 -2.01349 -0.00022 0.05249 0.00116 0.05421 -1.95928 D6 2.16671 -0.00010 0.04856 0.00650 0.05560 2.22231 D7 0.00608 -0.00040 0.00140 -0.00872 -0.00715 -0.00107 D8 3.13791 0.00003 0.00132 -0.00186 -0.00030 3.13761 D9 1.75746 -0.00088 -0.02428 -0.01876 -0.03934 1.71812 D10 3.13580 -0.00046 -0.00543 -0.00479 -0.00924 3.12656 D11 -0.01555 -0.00003 -0.00550 0.00206 -0.00239 -0.01794 D12 -1.39600 -0.00093 -0.03110 -0.01484 -0.04143 -1.43743 D13 -1.16961 0.00056 0.01463 0.02166 0.03999 -1.12962 D14 3.00118 0.00023 0.01222 0.02049 0.03481 3.03599 D15 0.98981 -0.00006 0.01143 0.01976 0.03309 1.02290 D16 0.98981 -0.00006 0.01143 0.01976 0.03309 1.02290 D17 -1.12259 -0.00038 0.00902 0.01859 0.02792 -1.09467 D18 -3.13396 -0.00067 0.00824 0.01785 0.02620 -3.10776 D19 3.00118 0.00023 0.01222 0.02049 0.03481 3.03600 D20 0.88879 -0.00009 0.00980 0.01933 0.02964 0.91843 D21 -1.12258 -0.00038 0.00902 0.01859 0.02792 -1.09467 D22 1.20633 -0.00070 0.04434 0.00149 0.03805 1.24438 D23 -0.91132 -0.00044 0.05468 0.00973 0.06184 -0.84949 D24 -3.13241 -0.00019 0.02653 0.00335 0.02733 -3.10508 D25 -3.13241 -0.00019 0.02653 0.00335 0.02733 -3.10507 D26 1.03312 0.00007 0.03687 0.01160 0.05112 1.08424 D27 -1.18796 0.00032 0.00873 0.00521 0.01662 -1.17134 D28 -0.91132 -0.00044 0.05468 0.00973 0.06184 -0.84949 D29 -3.02897 -0.00018 0.06502 0.01798 0.08562 -2.94335 D30 1.03312 0.00007 0.03687 0.01160 0.05112 1.08425 D31 1.75746 -0.00088 -0.02428 -0.01876 -0.03934 1.71813 D32 3.13791 0.00003 0.00132 -0.00186 -0.00030 3.13761 D33 0.00608 -0.00040 0.00140 -0.00872 -0.00715 -0.00107 D34 -1.39600 -0.00093 -0.03110 -0.01484 -0.04143 -1.43743 D35 -0.01555 -0.00003 -0.00550 0.00206 -0.00239 -0.01794 D36 3.13580 -0.00046 -0.00543 -0.00479 -0.00924 3.12656 D37 -0.98641 -0.00015 0.04198 0.01033 0.05359 -0.93282 D38 1.11658 -0.00027 0.04591 0.00499 0.05219 1.16877 D39 -3.13955 -0.00029 0.03911 0.01108 0.05184 -3.08771 D40 2.16671 -0.00010 0.04856 0.00650 0.05560 2.22231 D41 -2.01349 -0.00022 0.05249 0.00117 0.05421 -1.95928 D42 0.01357 -0.00024 0.04569 0.00726 0.05385 0.06742 Item Value Threshold Converged? Maximum Force 0.002864 0.000015 NO RMS Force 0.000601 0.000010 NO Maximum Displacement 0.169936 0.000060 NO RMS Displacement 0.048354 0.000040 NO Predicted change in Energy=-5.456291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548263 -0.137724 -0.244778 2 1 0 -1.559554 -0.283093 -1.326742 3 6 0 -0.731066 1.022950 0.251714 4 1 0 -0.746551 1.040429 1.349813 5 1 0 -1.197510 1.963502 -0.079555 6 6 0 -2.249990 -0.965009 0.530160 7 1 0 -2.834261 -1.780476 0.112116 8 1 0 -2.265317 -0.860511 1.613343 9 6 0 1.548263 -0.137722 0.244778 10 1 0 1.559556 -0.283091 1.326742 11 6 0 2.249991 -0.965005 -0.530160 12 1 0 2.265317 -0.860508 -1.613343 13 1 0 2.834265 -1.780471 -0.112117 14 6 0 0.731064 1.022951 -0.251714 15 1 0 1.197507 1.963503 0.079555 16 1 0 0.746549 1.040430 -1.349812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091744 0.000000 3 C 1.503822 2.209902 0.000000 4 H 2.138576 3.094613 1.098346 0.000000 5 H 2.136698 2.594945 1.100885 1.760261 0.000000 6 C 1.333173 2.095184 2.517269 2.637032 3.171063 7 H 2.116553 2.436666 3.507437 3.721281 4.090606 8 H 2.118773 3.078248 2.784849 2.447381 3.461381 9 C 3.134986 3.485590 2.557840 2.806299 3.472694 10 H 3.485591 4.095098 2.847521 2.659016 3.824430 11 C 3.897765 3.951226 3.667423 4.066366 4.545818 12 H 4.115675 3.878813 4.000521 4.633056 4.724268 13 H 4.682175 4.798240 4.550069 4.787166 5.502145 14 C 2.557840 2.847520 1.546371 2.179114 2.152597 15 H 3.472694 3.824429 2.152597 2.498997 2.400297 16 H 2.806298 2.659015 2.179114 3.085016 2.498996 6 7 8 9 10 6 C 0.000000 7 H 1.086794 0.000000 8 H 1.088319 1.850328 0.000000 9 C 3.897765 4.682174 4.115676 0.000000 10 H 3.951227 4.798240 3.878815 1.091744 0.000000 11 C 4.623214 5.189136 4.999353 1.333173 2.095184 12 H 4.999353 5.461616 5.562207 2.118774 3.078248 13 H 5.189138 5.672960 5.461618 2.116554 2.436667 14 C 3.667423 4.550067 4.000520 1.503822 2.209902 15 H 4.545818 5.502145 4.724269 2.136698 2.594945 16 H 4.066365 4.787164 4.633055 2.138576 3.094613 11 12 13 14 15 11 C 0.000000 12 H 1.088319 0.000000 13 H 1.086794 1.850328 0.000000 14 C 2.517269 2.784849 3.507437 0.000000 15 H 3.171063 3.461382 4.090606 1.100885 0.000000 16 H 2.637032 2.447381 3.721281 1.098346 1.760261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494305 0.120383 -0.473377 2 1 0 1.343799 0.265753 -1.544881 3 6 0 0.760470 -1.040291 0.139650 4 1 0 0.939863 -1.057770 1.223106 5 1 0 1.172177 -1.980843 -0.257599 6 6 0 2.303949 0.947667 0.188006 7 1 0 2.819195 1.763134 -0.312649 8 1 0 2.480957 0.843169 1.256738 9 6 0 -1.494305 0.120383 0.473378 10 1 0 -1.343800 0.265751 1.544882 11 6 0 -2.303949 0.947667 -0.188006 12 1 0 -2.480956 0.843170 -1.256738 13 1 0 -2.819197 1.763133 0.312649 14 6 0 -0.760469 -1.040290 -0.139650 15 1 0 -1.172177 -1.980843 0.257597 16 1 0 -0.939862 -1.057769 -1.223106 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0239776 2.0254210 1.6994354 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3078946809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.005211 0.000000 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610641394 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309770 0.000309078 0.000895848 2 1 0.000006121 -0.000127371 0.000064417 3 6 -0.000076961 0.000868592 -0.000283180 4 1 0.000203871 0.000013333 -0.000106395 5 1 -0.000060955 -0.000177853 -0.000009879 6 6 0.000100881 -0.000814347 -0.001036116 7 1 -0.000154814 -0.000114625 0.000296821 8 1 -0.000021549 0.000043173 -0.000012003 9 6 0.000309918 0.000308867 -0.000895933 10 1 -0.000006114 -0.000127362 -0.000064427 11 6 -0.000100930 -0.000814209 0.001036170 12 1 0.000021524 0.000043214 0.000012017 13 1 0.000154739 -0.000114611 -0.000296755 14 6 0.000076982 0.000868664 0.000283121 15 1 0.000060932 -0.000177872 0.000009890 16 1 -0.000203876 0.000013329 0.000106406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036170 RMS 0.000398857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742220 RMS 0.000205724 Search for a local minimum. Step number 28 out of a maximum of 98 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 27 28 DE= -4.74D-05 DEPred=-5.46D-05 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 4.9864D+00 1.0044D+00 Trust test= 8.68D-01 RLast= 3.35D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 0 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00191 0.01160 0.01522 0.02231 Eigenvalues --- 0.02610 0.02900 0.02932 0.03255 0.03356 Eigenvalues --- 0.03441 0.05147 0.05546 0.05550 0.06932 Eigenvalues --- 0.07646 0.09010 0.09157 0.10094 0.10132 Eigenvalues --- 0.11323 0.11455 0.13452 0.14396 0.15999 Eigenvalues --- 0.16299 0.21333 0.21871 0.34595 0.36251 Eigenvalues --- 0.36482 0.36485 0.36498 0.36531 0.36640 Eigenvalues --- 0.36697 0.36700 0.36784 0.40272 0.44875 Eigenvalues --- 0.47454 0.63263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.20678288D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99171 0.09336 -0.40411 0.19097 0.12807 Iteration 1 RMS(Cart)= 0.05337016 RMS(Int)= 0.00613784 Iteration 2 RMS(Cart)= 0.00755190 RMS(Int)= 0.00269456 Iteration 3 RMS(Cart)= 0.00001325 RMS(Int)= 0.00269455 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00269455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 -0.00005 0.00011 -0.00005 0.00006 2.06316 R2 2.84181 0.00074 0.00149 -0.00001 0.00202 2.84383 R3 2.51933 0.00005 -0.00108 0.00025 -0.00280 2.51653 R4 2.07557 -0.00011 -0.00012 -0.00030 -0.00042 2.07516 R5 2.08037 -0.00012 -0.00045 -0.00055 -0.00100 2.07938 R6 2.92222 0.00018 0.00307 0.00178 0.00321 2.92543 R7 2.05374 0.00006 0.00039 -0.00016 0.00024 2.05398 R8 2.05663 -0.00001 0.00005 0.00000 0.00005 2.05667 R9 8.73661 0.00004 -0.24334 -0.00848 -0.25045 8.48616 R10 2.06310 -0.00005 0.00011 -0.00005 0.00006 2.06316 R11 2.51933 0.00005 -0.00108 0.00024 -0.00280 2.51653 R12 2.84181 0.00074 0.00149 -0.00001 0.00202 2.84383 R13 2.05663 -0.00001 0.00005 0.00000 0.00005 2.05667 R14 2.05374 0.00006 0.00039 -0.00016 0.00024 2.05398 R15 2.08037 -0.00012 -0.00045 -0.00055 -0.00100 2.07938 R16 2.07557 -0.00011 -0.00012 -0.00030 -0.00042 2.07516 A1 2.02149 -0.00007 -0.00068 -0.00155 -0.00290 2.01859 A2 2.08059 -0.00029 -0.00057 -0.00231 -0.00355 2.07704 A3 2.18103 0.00036 0.00113 0.00390 0.00653 2.18756 A4 1.91208 0.00008 0.00112 0.00098 0.00396 1.91604 A5 1.90691 -0.00001 0.00017 0.00065 -0.00161 1.90529 A6 1.98923 -0.00006 -0.00355 -0.00134 -0.00396 1.98527 A7 1.85592 0.00003 0.00136 0.00109 0.00255 1.85847 A8 1.91645 -0.00021 -0.00132 -0.00185 -0.00483 1.91162 A9 1.87827 0.00018 0.00257 0.00064 0.00433 1.88261 A10 2.12351 0.00037 0.00113 0.00280 0.00977 2.13328 A11 2.12511 -0.00027 -0.00115 -0.00123 -0.00896 2.11616 A12 0.86893 0.00023 0.06124 0.00154 0.06389 0.93282 A13 2.03456 -0.00009 0.00002 -0.00156 -0.00082 2.03374 A14 2.02090 0.00006 0.00996 -0.00423 0.00191 2.02281 A15 1.81519 -0.00010 -0.06266 0.00532 -0.05190 1.76329 A16 2.08059 -0.00029 -0.00057 -0.00231 -0.00355 2.07704 A17 2.02149 -0.00007 -0.00068 -0.00155 -0.00290 2.01859 A18 2.18103 0.00036 0.00113 0.00390 0.00653 2.18756 A19 0.86893 0.00023 0.06124 0.00154 0.06389 0.93282 A20 1.81519 -0.00010 -0.06266 0.00532 -0.05190 1.76329 A21 2.02090 0.00006 0.00996 -0.00423 0.00191 2.02281 A22 2.12511 -0.00027 -0.00116 -0.00123 -0.00896 2.11616 A23 2.12351 0.00037 0.00113 0.00280 0.00977 2.13328 A24 2.03456 -0.00009 0.00002 -0.00156 -0.00082 2.03374 A25 1.98923 -0.00006 -0.00355 -0.00134 -0.00396 1.98527 A26 1.87827 0.00018 0.00257 0.00064 0.00433 1.88261 A27 1.91645 -0.00021 -0.00132 -0.00185 -0.00483 1.91162 A28 1.90691 -0.00001 0.00017 0.00065 -0.00161 1.90529 A29 1.91208 0.00008 0.00112 0.00098 0.00396 1.91604 A30 1.85592 0.00003 0.00136 0.00109 0.00255 1.85847 D1 -3.08771 0.00011 -0.05882 0.00572 -0.05507 3.14040 D2 1.16877 0.00004 -0.06120 0.00349 -0.05946 1.10932 D3 -0.93282 -0.00014 -0.06228 0.00309 -0.06121 -0.99403 D4 0.06742 0.00006 -0.06902 0.00171 -0.06857 -0.00116 D5 -1.95928 -0.00001 -0.07140 -0.00052 -0.07296 -2.03224 D6 2.22231 -0.00019 -0.07248 -0.00092 -0.07471 2.14759 D7 -0.00107 -0.00009 -0.00746 -0.00012 -0.00787 -0.00894 D8 3.13761 0.00012 -0.00356 0.00296 -0.00082 3.13679 D9 1.71812 -0.00017 0.03247 -0.00741 0.02000 1.73812 D10 3.12656 -0.00004 0.00309 0.00402 0.00606 3.13262 D11 -0.01794 0.00017 0.00698 0.00710 0.01310 -0.00483 D12 -1.43743 -0.00011 0.04301 -0.00327 0.03393 -1.40350 D13 -1.12962 0.00020 -0.01997 0.00265 -0.02145 -1.15107 D14 3.03599 0.00012 -0.01977 0.00222 -0.01994 3.01606 D15 1.02290 0.00009 -0.02208 0.00154 -0.02280 1.00010 D16 1.02290 0.00009 -0.02208 0.00154 -0.02280 1.00010 D17 -1.09467 0.00002 -0.02188 0.00112 -0.02129 -1.11596 D18 -3.10776 -0.00001 -0.02419 0.00044 -0.02416 -3.13192 D19 3.03600 0.00012 -0.01977 0.00222 -0.01994 3.01606 D20 0.91843 0.00005 -0.01957 0.00180 -0.01843 0.90000 D21 -1.09467 0.00002 -0.02188 0.00112 -0.02129 -1.11596 D22 1.24438 -0.00068 -0.05792 -0.00856 -0.05777 1.18660 D23 -0.84949 -0.00035 -0.07402 -0.00219 -0.07383 -0.92332 D24 -3.10508 -0.00019 -0.03447 -0.00150 -0.03307 -3.13814 D25 -3.10507 -0.00019 -0.03447 -0.00150 -0.03307 -3.13814 D26 1.08424 0.00013 -0.05058 0.00486 -0.04912 1.03512 D27 -1.17134 0.00029 -0.01103 0.00555 -0.00836 -1.17970 D28 -0.84949 -0.00035 -0.07402 -0.00219 -0.07383 -0.92332 D29 -2.94335 -0.00003 -0.09013 0.00417 -0.08989 -3.03324 D30 1.08425 0.00013 -0.05058 0.00486 -0.04912 1.03512 D31 1.71813 -0.00017 0.03247 -0.00741 0.02000 1.73813 D32 3.13761 0.00012 -0.00356 0.00296 -0.00082 3.13679 D33 -0.00107 -0.00009 -0.00746 -0.00012 -0.00787 -0.00894 D34 -1.43743 -0.00011 0.04301 -0.00327 0.03393 -1.40350 D35 -0.01794 0.00017 0.00698 0.00710 0.01310 -0.00484 D36 3.12656 -0.00004 0.00309 0.00402 0.00606 3.13261 D37 -0.93282 -0.00014 -0.06228 0.00309 -0.06121 -0.99403 D38 1.16877 0.00004 -0.06120 0.00349 -0.05946 1.10932 D39 -3.08771 0.00011 -0.05882 0.00572 -0.05507 3.14040 D40 2.22231 -0.00019 -0.07248 -0.00092 -0.07471 2.14759 D41 -1.95928 -0.00001 -0.07140 -0.00052 -0.07296 -2.03224 D42 0.06742 0.00006 -0.06902 0.00171 -0.06857 -0.00116 Item Value Threshold Converged? Maximum Force 0.000742 0.000015 NO RMS Force 0.000206 0.000010 NO Maximum Displacement 0.208540 0.000060 NO RMS Displacement 0.058079 0.000040 NO Predicted change in Energy=-1.358799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548855 -0.112987 -0.260232 2 1 0 -1.604206 -0.208272 -1.346432 3 6 0 -0.731972 1.042576 0.251695 4 1 0 -0.742547 1.047581 1.349758 5 1 0 -1.199325 1.985613 -0.069320 6 6 0 -2.189135 -0.999915 0.499239 7 1 0 -2.772919 -1.812456 0.074545 8 1 0 -2.154963 -0.942072 1.585508 9 6 0 1.548855 -0.112985 0.260232 10 1 0 1.604207 -0.208269 1.346432 11 6 0 2.189136 -0.999911 -0.499239 12 1 0 2.154963 -0.942069 -1.585508 13 1 0 2.772922 -1.812452 -0.074545 14 6 0 0.731970 1.042577 -0.251695 15 1 0 1.199322 1.985614 0.069320 16 1 0 0.742545 1.047582 -1.349758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091775 0.000000 3 C 1.504890 2.208942 0.000000 4 H 2.142223 3.096621 1.098125 0.000000 5 H 2.136057 2.570617 1.100358 1.761344 0.000000 6 C 1.331689 2.091732 2.521185 2.647308 3.196304 7 H 2.120991 2.440998 3.513980 3.732076 4.113663 8 H 2.112227 3.072143 2.782586 2.451370 3.496146 9 C 3.141129 3.540091 2.556866 2.790072 3.473501 10 H 3.540092 4.188727 2.867193 2.661659 3.831092 11 C 3.849200 3.966595 3.642599 4.025641 4.536503 12 H 4.020199 3.837573 3.955821 4.579307 4.703338 13 H 4.647625 4.832219 4.532317 4.750469 5.495823 14 C 2.556866 2.867192 1.548072 2.176896 2.156960 15 H 3.473501 3.831092 2.156960 2.508044 2.402651 16 H 2.790072 2.661658 2.176896 3.081053 2.508044 6 7 8 9 10 6 C 0.000000 7 H 1.086919 0.000000 8 H 1.088344 1.849986 0.000000 9 C 3.849200 4.647625 4.020200 0.000000 10 H 3.966596 4.832220 3.837575 1.091775 0.000000 11 C 4.490682 5.060776 4.818788 1.331689 2.091732 12 H 4.818787 5.272321 5.350775 2.112227 3.072143 13 H 5.060777 5.547845 5.272323 2.120991 2.440998 14 C 3.642599 4.532316 3.955821 1.504890 2.208942 15 H 4.536503 5.495823 4.703339 2.136057 2.570617 16 H 4.025641 4.750467 4.579307 2.142223 3.096622 11 12 13 14 15 11 C 0.000000 12 H 1.088344 0.000000 13 H 1.086919 1.849986 0.000000 14 C 2.521185 2.782586 3.513980 0.000000 15 H 3.196303 3.496145 4.113663 1.100358 0.000000 16 H 2.647307 2.451369 3.732076 1.098126 1.761344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499410 0.097702 -0.467377 2 1 0 1.407306 0.192987 -1.551079 3 6 0 0.759292 -1.057861 0.150356 4 1 0 0.918322 -1.062866 1.236894 5 1 0 1.178920 -2.000898 -0.230934 6 6 0 2.236550 0.984629 0.198492 7 1 0 2.757512 1.797170 -0.301276 8 1 0 2.349648 0.926786 1.279397 9 6 0 -1.499411 0.097702 0.467377 10 1 0 -1.407307 0.192986 1.551079 11 6 0 -2.236550 0.984629 -0.198492 12 1 0 -2.349647 0.926786 -1.279397 13 1 0 -2.757514 1.797170 0.301275 14 6 0 -0.759292 -1.057861 -0.150356 15 1 0 -1.178920 -2.000898 0.230933 16 1 0 -0.918322 -1.062865 -1.236894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7918756 2.0965935 1.7317867 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7149945612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.005042 0.000000 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610673338 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883830 0.000676146 -0.001078848 2 1 0.000107149 0.000120239 -0.000147398 3 6 -0.000181286 0.000026138 0.000201247 4 1 -0.000260271 -0.000143080 0.000028150 5 1 0.000171298 0.000069645 0.000000781 6 6 -0.000636239 -0.000450208 0.001552182 7 1 0.000253380 0.000159572 -0.000205501 8 1 -0.000297536 -0.000458466 0.000216909 9 6 -0.000883807 0.000676137 0.001078800 10 1 -0.000107157 0.000120237 0.000147403 11 6 0.000636260 -0.000450184 -0.001552186 12 1 0.000297535 -0.000458463 -0.000216895 13 1 -0.000253413 0.000159563 0.000205519 14 6 0.000181291 0.000026155 -0.000201248 15 1 -0.000171307 0.000069650 -0.000000780 16 1 0.000260273 -0.000143081 -0.000028135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552186 RMS 0.000505862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503633 RMS 0.000291299 Search for a local minimum. Step number 29 out of a maximum of 98 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 27 28 29 DE= -3.19D-05 DEPred=-1.36D-05 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 4.9864D+00 1.2222D+00 Trust test= 2.35D+00 RLast= 4.07D-01 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 1 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00169 0.01177 0.01451 0.02231 Eigenvalues --- 0.02542 0.03017 0.03041 0.03339 0.03382 Eigenvalues --- 0.03595 0.05213 0.05479 0.05578 0.06847 Eigenvalues --- 0.07611 0.08856 0.09250 0.09935 0.10087 Eigenvalues --- 0.11009 0.11945 0.13325 0.14524 0.16000 Eigenvalues --- 0.16327 0.21740 0.21854 0.34563 0.36307 Eigenvalues --- 0.36482 0.36485 0.36498 0.36541 0.36604 Eigenvalues --- 0.36697 0.36700 0.36783 0.40581 0.44758 Eigenvalues --- 0.47454 0.58833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.44000408D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77994 0.50037 -0.26595 -0.09089 0.07653 Iteration 1 RMS(Cart)= 0.01416228 RMS(Int)= 0.00046573 Iteration 2 RMS(Cart)= 0.00012468 RMS(Int)= 0.00045545 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06316 0.00013 0.00009 0.00015 0.00024 2.06340 R2 2.84383 -0.00025 -0.00050 -0.00004 -0.00047 2.84336 R3 2.51653 0.00150 0.00194 0.00055 0.00210 2.51863 R4 2.07516 0.00003 0.00026 -0.00010 0.00016 2.07532 R5 2.07938 -0.00001 0.00045 -0.00024 0.00021 2.07959 R6 2.92543 -0.00002 0.00141 -0.00043 0.00063 2.92606 R7 2.05398 -0.00017 0.00003 -0.00027 -0.00023 2.05375 R8 2.05667 0.00018 0.00024 0.00014 0.00038 2.05705 R9 8.48616 0.00014 0.06245 -0.01622 0.04653 8.53269 R10 2.06316 0.00013 0.00009 0.00015 0.00024 2.06340 R11 2.51653 0.00150 0.00194 0.00055 0.00210 2.51863 R12 2.84383 -0.00025 -0.00050 -0.00004 -0.00047 2.84336 R13 2.05667 0.00018 0.00024 0.00014 0.00038 2.05705 R14 2.05398 -0.00017 0.00003 -0.00027 -0.00023 2.05375 R15 2.07938 -0.00001 0.00045 -0.00024 0.00021 2.07959 R16 2.07516 0.00003 0.00026 -0.00010 0.00016 2.07532 A1 2.01859 -0.00002 -0.00006 -0.00037 -0.00049 2.01810 A2 2.07704 0.00034 0.00125 -0.00073 0.00048 2.07751 A3 2.18756 -0.00032 -0.00123 0.00110 0.00001 2.18757 A4 1.91604 -0.00014 -0.00330 0.00139 -0.00160 1.91445 A5 1.90529 0.00018 0.00242 0.00020 0.00220 1.90749 A6 1.98527 -0.00019 -0.00004 -0.00086 -0.00072 1.98454 A7 1.85847 -0.00002 -0.00022 0.00057 0.00037 1.85884 A8 1.91162 0.00028 0.00303 -0.00075 0.00199 1.91361 A9 1.88261 -0.00009 -0.00187 -0.00049 -0.00216 1.88044 A10 2.13328 -0.00029 -0.00307 -0.00146 -0.00366 2.12962 A11 2.11616 0.00042 0.00403 0.00192 0.00483 2.12099 A12 0.93282 -0.00006 -0.01751 0.00267 -0.01464 0.91818 A13 2.03374 -0.00013 -0.00095 -0.00046 -0.00116 2.03257 A14 2.02281 -0.00035 -0.00053 -0.00478 -0.00590 2.01691 A15 1.76329 0.00043 0.01658 0.00126 0.01879 1.78208 A16 2.07704 0.00034 0.00125 -0.00073 0.00048 2.07751 A17 2.01859 -0.00002 -0.00006 -0.00037 -0.00049 2.01810 A18 2.18756 -0.00032 -0.00123 0.00110 0.00001 2.18757 A19 0.93282 -0.00006 -0.01751 0.00267 -0.01464 0.91818 A20 1.76329 0.00043 0.01658 0.00126 0.01879 1.78208 A21 2.02281 -0.00035 -0.00053 -0.00478 -0.00590 2.01691 A22 2.11616 0.00042 0.00403 0.00192 0.00483 2.12099 A23 2.13328 -0.00029 -0.00307 -0.00146 -0.00366 2.12962 A24 2.03374 -0.00013 -0.00095 -0.00046 -0.00116 2.03257 A25 1.98527 -0.00019 -0.00004 -0.00086 -0.00072 1.98454 A26 1.88261 -0.00009 -0.00187 -0.00049 -0.00216 1.88044 A27 1.91162 0.00028 0.00303 -0.00075 0.00199 1.91361 A28 1.90529 0.00018 0.00242 0.00020 0.00220 1.90749 A29 1.91604 -0.00014 -0.00330 0.00139 -0.00160 1.91445 A30 1.85847 -0.00002 -0.00022 0.00057 0.00037 1.85884 D1 3.14040 -0.00012 0.01697 -0.00159 0.01502 -3.12776 D2 1.10932 -0.00011 0.01771 -0.00318 0.01422 1.12354 D3 -0.99403 -0.00001 0.01837 -0.00213 0.01589 -0.97814 D4 -0.00116 -0.00008 0.01858 -0.00273 0.01564 0.01448 D5 -2.03224 -0.00007 0.01932 -0.00431 0.01484 -2.01740 D6 2.14759 0.00003 0.01999 -0.00326 0.01651 2.16410 D7 -0.00894 0.00005 -0.00176 0.00229 0.00046 -0.00849 D8 3.13679 -0.00004 -0.00058 0.00032 -0.00026 3.13653 D9 1.73812 -0.00027 -0.00977 -0.00185 -0.01255 1.72558 D10 3.13262 0.00001 -0.00342 0.00346 -0.00018 3.13244 D11 -0.00483 -0.00008 -0.00224 0.00149 -0.00089 -0.00573 D12 -1.40350 -0.00031 -0.01143 -0.00068 -0.01318 -1.41669 D13 -1.15107 0.00007 0.01076 0.00210 0.01216 -1.13891 D14 3.01606 0.00002 0.00904 0.00274 0.01137 3.02743 D15 1.00010 -0.00005 0.00873 0.00273 0.01107 1.01117 D16 1.00010 -0.00005 0.00873 0.00273 0.01107 1.01117 D17 -1.11596 -0.00009 0.00701 0.00337 0.01028 -1.10568 D18 -3.13192 -0.00016 0.00670 0.00336 0.00998 -3.12194 D19 3.01606 0.00002 0.00904 0.00274 0.01137 3.02743 D20 0.90000 -0.00003 0.00732 0.00339 0.01059 0.91059 D21 -1.11596 -0.00009 0.00701 0.00337 0.01028 -1.10568 D22 1.18660 0.00020 0.01324 -0.00358 0.01102 1.19763 D23 -0.92332 -0.00001 0.02018 -0.00449 0.01600 -0.90732 D24 -3.13814 0.00003 0.00830 -0.00195 0.00687 -3.13127 D25 -3.13814 0.00003 0.00830 -0.00195 0.00687 -3.13127 D26 1.03512 -0.00018 0.01524 -0.00286 0.01184 1.04696 D27 -1.17970 -0.00014 0.00337 -0.00033 0.00272 -1.17698 D28 -0.92332 -0.00001 0.02018 -0.00449 0.01600 -0.90732 D29 -3.03324 -0.00023 0.02712 -0.00540 0.02097 -3.01227 D30 1.03512 -0.00018 0.01524 -0.00286 0.01184 1.04696 D31 1.73813 -0.00027 -0.00977 -0.00185 -0.01255 1.72558 D32 3.13679 -0.00004 -0.00058 0.00032 -0.00026 3.13653 D33 -0.00894 0.00005 -0.00176 0.00229 0.00046 -0.00849 D34 -1.40350 -0.00031 -0.01143 -0.00068 -0.01318 -1.41669 D35 -0.00484 -0.00008 -0.00224 0.00149 -0.00089 -0.00573 D36 3.13261 0.00001 -0.00342 0.00346 -0.00018 3.13244 D37 -0.99403 -0.00001 0.01837 -0.00213 0.01589 -0.97814 D38 1.10932 -0.00011 0.01771 -0.00318 0.01422 1.12354 D39 3.14040 -0.00012 0.01697 -0.00159 0.01502 -3.12776 D40 2.14759 0.00003 0.01999 -0.00326 0.01651 2.16410 D41 -2.03224 -0.00007 0.01932 -0.00431 0.01484 -2.01740 D42 -0.00116 -0.00008 0.01858 -0.00273 0.01564 0.01448 Item Value Threshold Converged? Maximum Force 0.001504 0.000015 NO RMS Force 0.000291 0.000010 NO Maximum Displacement 0.052061 0.000060 NO RMS Displacement 0.014166 0.000040 NO Predicted change in Energy=-2.217840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545557 -0.118934 -0.255008 2 1 0 -1.586471 -0.229046 -1.340573 3 6 0 -0.732297 1.041346 0.251264 4 1 0 -0.745798 1.051511 1.349345 5 1 0 -1.199064 1.982708 -0.075847 6 6 0 -2.199536 -0.993595 0.508953 7 1 0 -2.779068 -1.809099 0.084426 8 1 0 -2.182512 -0.924824 1.595191 9 6 0 1.545557 -0.118931 0.255008 10 1 0 1.586472 -0.229043 1.340573 11 6 0 2.199537 -0.993592 -0.508953 12 1 0 2.182512 -0.924820 -1.595191 13 1 0 2.779071 -1.809094 -0.084426 14 6 0 0.732295 1.041347 -0.251263 15 1 0 1.199061 1.982709 0.075848 16 1 0 0.745796 1.051512 -1.349345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091902 0.000000 3 C 1.504644 2.208496 0.000000 4 H 2.140912 3.095516 1.098212 0.000000 5 H 2.137534 2.577104 1.100470 1.761747 0.000000 6 C 1.332801 2.093115 2.521940 2.646143 3.193950 7 H 2.119769 2.439155 3.513138 3.730589 4.110948 8 H 2.116225 3.075399 2.788385 2.455705 3.494750 9 C 3.132907 3.516761 2.556340 2.796036 3.472650 10 H 3.516762 4.154048 2.859576 2.660710 3.828486 11 C 3.854251 3.950947 3.648911 4.038653 4.538329 12 H 4.042777 3.841116 3.971312 4.599041 4.711389 13 H 4.646304 4.809617 4.535129 4.760615 5.495761 14 C 2.556340 2.859575 1.548406 2.178718 2.155708 15 H 3.472650 3.828485 2.155708 2.504277 2.402918 16 H 2.796035 2.660709 2.178717 3.083469 2.504277 6 7 8 9 10 6 C 0.000000 7 H 1.086796 0.000000 8 H 1.088546 1.849387 0.000000 9 C 3.854251 4.646304 4.042778 0.000000 10 H 3.950949 4.809618 3.841118 1.091902 0.000000 11 C 4.515305 5.079730 4.861534 1.332801 2.093115 12 H 4.861533 5.312281 5.406660 2.116224 3.075399 13 H 5.079731 5.560703 5.312283 2.119769 2.439155 14 C 3.648911 4.535129 3.971312 1.504644 2.208496 15 H 4.538329 5.495761 4.711389 2.137534 2.577104 16 H 4.038653 4.760615 4.599041 2.140912 3.095516 11 12 13 14 15 11 C 0.000000 12 H 1.088546 0.000000 13 H 1.086796 1.849387 0.000000 14 C 2.521940 2.788384 3.513138 0.000000 15 H 3.193950 3.494750 4.110948 1.100470 0.000000 16 H 2.646143 2.455704 3.730589 1.098212 1.761747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494521 0.103462 -0.469237 2 1 0 1.382791 0.213574 -1.549811 3 6 0 0.760296 -1.056817 0.146083 4 1 0 0.927659 -1.066982 1.231420 5 1 0 1.176576 -1.998179 -0.243255 6 6 0 2.249176 0.978123 0.195461 7 1 0 2.763445 1.793626 -0.306144 8 1 0 2.384654 0.909351 1.273351 9 6 0 -1.494521 0.103462 0.469237 10 1 0 -1.382792 0.213573 1.549812 11 6 0 -2.249175 0.978123 -0.195461 12 1 0 -2.384652 0.909352 -1.273351 13 1 0 -2.763445 1.793626 0.306144 14 6 0 -0.760296 -1.056817 -0.146084 15 1 0 -1.176576 -1.998179 0.243254 16 1 0 -0.927658 -1.066981 -1.231420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8236760 2.0856524 1.7263289 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6216212409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001704 0.000000 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610698088 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257188 0.000135928 -0.000248728 2 1 -0.000012891 0.000011428 -0.000001079 3 6 0.000047780 0.000013434 -0.000055760 4 1 -0.000041902 -0.000007770 -0.000047320 5 1 -0.000025780 -0.000064134 0.000054655 6 6 -0.000199393 0.000039229 0.000499368 7 1 0.000135915 0.000018947 -0.000133528 8 1 -0.000076472 -0.000147069 -0.000011188 9 6 -0.000257171 0.000135953 0.000248684 10 1 0.000012888 0.000011423 0.000001088 11 6 0.000199395 0.000039220 -0.000499379 12 1 0.000076481 -0.000147065 0.000011198 13 1 -0.000135937 0.000018948 0.000133544 14 6 -0.000047782 0.000013433 0.000055773 15 1 0.000025776 -0.000064136 -0.000054658 16 1 0.000041903 -0.000007769 0.000047330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499379 RMS 0.000147070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300173 RMS 0.000070684 Search for a local minimum. Step number 30 out of a maximum of 98 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 27 28 29 30 DE= -2.48D-05 DEPred=-2.22D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 4.9864D+00 2.9274D-01 Trust test= 1.12D+00 RLast= 9.76D-02 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00167 0.01165 0.01385 0.02231 Eigenvalues --- 0.02511 0.03002 0.03019 0.03175 0.03325 Eigenvalues --- 0.03530 0.05200 0.05301 0.05574 0.06717 Eigenvalues --- 0.07697 0.08621 0.09252 0.10053 0.10088 Eigenvalues --- 0.11117 0.12438 0.13338 0.14501 0.16000 Eigenvalues --- 0.16514 0.21569 0.21858 0.34668 0.36304 Eigenvalues --- 0.36482 0.36485 0.36498 0.36536 0.36697 Eigenvalues --- 0.36700 0.36754 0.36798 0.40669 0.44773 Eigenvalues --- 0.47454 0.57690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.19926499D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57858 -0.58481 -0.06877 0.10142 -0.02642 Iteration 1 RMS(Cart)= 0.00676671 RMS(Int)= 0.00004724 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00004070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 0.00000 0.00013 -0.00017 -0.00003 2.06336 R2 2.84336 -0.00010 -0.00016 -0.00007 -0.00024 2.84312 R3 2.51863 0.00030 0.00061 -0.00005 0.00056 2.51919 R4 2.07532 -0.00005 0.00010 -0.00023 -0.00013 2.07519 R5 2.07959 -0.00006 0.00011 -0.00021 -0.00010 2.07949 R6 2.92606 -0.00006 -0.00050 0.00018 -0.00031 2.92575 R7 2.05375 -0.00003 -0.00009 0.00006 -0.00004 2.05371 R8 2.05705 -0.00002 0.00017 -0.00029 -0.00012 2.05694 R9 8.53269 -0.00001 0.01393 0.00177 0.01570 8.54839 R10 2.06340 0.00000 0.00013 -0.00017 -0.00003 2.06336 R11 2.51863 0.00030 0.00061 -0.00005 0.00056 2.51919 R12 2.84336 -0.00010 -0.00016 -0.00007 -0.00024 2.84312 R13 2.05705 -0.00002 0.00017 -0.00029 -0.00012 2.05694 R14 2.05375 -0.00003 -0.00009 0.00006 -0.00004 2.05371 R15 2.07959 -0.00006 0.00011 -0.00021 -0.00010 2.07949 R16 2.07532 -0.00005 0.00010 -0.00023 -0.00013 2.07519 A1 2.01810 0.00003 0.00002 -0.00011 -0.00008 2.01802 A2 2.07751 0.00004 0.00014 -0.00052 -0.00037 2.07714 A3 2.18757 -0.00007 -0.00016 0.00063 0.00045 2.18803 A4 1.91445 -0.00003 -0.00021 -0.00043 -0.00064 1.91381 A5 1.90749 -0.00001 0.00069 -0.00036 0.00036 1.90785 A6 1.98454 -0.00003 -0.00040 0.00008 -0.00037 1.98417 A7 1.85884 -0.00002 0.00006 -0.00025 -0.00019 1.85865 A8 1.91361 0.00004 0.00052 0.00001 0.00054 1.91415 A9 1.88044 0.00005 -0.00063 0.00095 0.00033 1.88077 A10 2.12962 -0.00012 -0.00172 -0.00045 -0.00226 2.12736 A11 2.12099 0.00012 0.00202 0.00037 0.00250 2.12349 A12 0.91818 -0.00002 -0.00614 -0.00029 -0.00649 0.91169 A13 2.03257 0.00000 -0.00031 0.00008 -0.00024 2.03234 A14 2.01691 -0.00014 -0.00398 -0.00110 -0.00504 2.01187 A15 1.78208 0.00011 0.00873 0.00078 0.00946 1.79154 A16 2.07751 0.00004 0.00014 -0.00052 -0.00037 2.07714 A17 2.01810 0.00003 0.00002 -0.00011 -0.00008 2.01802 A18 2.18757 -0.00007 -0.00016 0.00063 0.00045 2.18803 A19 0.91818 -0.00002 -0.00614 -0.00029 -0.00649 0.91169 A20 1.78208 0.00011 0.00873 0.00078 0.00946 1.79154 A21 2.01691 -0.00014 -0.00398 -0.00110 -0.00504 2.01187 A22 2.12099 0.00012 0.00202 0.00037 0.00250 2.12349 A23 2.12962 -0.00012 -0.00172 -0.00045 -0.00226 2.12736 A24 2.03257 0.00000 -0.00031 0.00008 -0.00024 2.03234 A25 1.98454 -0.00003 -0.00040 0.00008 -0.00037 1.98417 A26 1.88044 0.00005 -0.00063 0.00095 0.00033 1.88077 A27 1.91361 0.00004 0.00052 0.00001 0.00054 1.91415 A28 1.90749 -0.00001 0.00069 -0.00036 0.00036 1.90785 A29 1.91445 -0.00003 -0.00021 -0.00043 -0.00064 1.91381 A30 1.85884 -0.00002 0.00006 -0.00025 -0.00019 1.85865 D1 -3.12776 -0.00002 0.00558 0.00054 0.00613 -3.12162 D2 1.12354 0.00003 0.00524 0.00128 0.00652 1.13006 D3 -0.97814 -0.00001 0.00581 0.00027 0.00609 -0.97205 D4 0.01448 -0.00001 0.00603 0.00057 0.00661 0.02109 D5 -2.01740 0.00004 0.00569 0.00131 0.00699 -2.01041 D6 2.16410 0.00000 0.00627 0.00031 0.00656 2.17066 D7 -0.00849 0.00008 0.00087 0.00096 0.00182 -0.00667 D8 3.13653 -0.00001 -0.00015 0.00022 0.00004 3.13657 D9 1.72558 -0.00005 -0.00648 -0.00038 -0.00680 1.71878 D10 3.13244 0.00006 0.00040 0.00093 0.00133 3.13377 D11 -0.00573 -0.00002 -0.00062 0.00018 -0.00045 -0.00618 D12 -1.41669 -0.00006 -0.00694 -0.00042 -0.00729 -1.42397 D13 -1.13891 0.00003 0.00824 0.00043 0.00870 -1.13021 D14 3.02743 0.00002 0.00807 0.00016 0.00824 3.03568 D15 1.01117 0.00000 0.00807 -0.00007 0.00801 1.01918 D16 1.01117 0.00000 0.00807 -0.00007 0.00801 1.01918 D17 -1.10568 -0.00001 0.00790 -0.00034 0.00756 -1.09812 D18 -3.12194 -0.00003 0.00790 -0.00057 0.00732 -3.11461 D19 3.02743 0.00002 0.00807 0.00016 0.00824 3.03568 D20 0.91059 0.00001 0.00790 -0.00011 0.00779 0.91838 D21 -1.10568 -0.00001 0.00790 -0.00034 0.00756 -1.09812 D22 1.19763 0.00007 0.00583 -0.00078 0.00489 1.20252 D23 -0.90732 -0.00001 0.00838 -0.00072 0.00763 -0.89969 D24 -3.13127 0.00000 0.00467 -0.00071 0.00390 -3.12737 D25 -3.13127 0.00000 0.00467 -0.00071 0.00390 -3.12737 D26 1.04696 -0.00008 0.00722 -0.00065 0.00664 1.05361 D27 -1.17698 -0.00007 0.00350 -0.00064 0.00292 -1.17407 D28 -0.90732 -0.00001 0.00838 -0.00072 0.00763 -0.89969 D29 -3.01227 -0.00009 0.01093 -0.00065 0.01037 -3.00191 D30 1.04696 -0.00008 0.00722 -0.00065 0.00664 1.05361 D31 1.72558 -0.00005 -0.00648 -0.00038 -0.00680 1.71878 D32 3.13653 -0.00001 -0.00015 0.00022 0.00004 3.13657 D33 -0.00849 0.00008 0.00087 0.00096 0.00182 -0.00667 D34 -1.41669 -0.00006 -0.00694 -0.00042 -0.00729 -1.42397 D35 -0.00573 -0.00002 -0.00062 0.00018 -0.00045 -0.00618 D36 3.13244 0.00006 0.00040 0.00093 0.00133 3.13377 D37 -0.97814 -0.00001 0.00581 0.00027 0.00609 -0.97205 D38 1.12354 0.00003 0.00524 0.00128 0.00652 1.13006 D39 -3.12776 -0.00002 0.00558 0.00054 0.00613 -3.12163 D40 2.16410 0.00000 0.00627 0.00031 0.00656 2.17066 D41 -2.01740 0.00004 0.00569 0.00131 0.00699 -2.01041 D42 0.01448 -0.00001 0.00603 0.00057 0.00661 0.02109 Item Value Threshold Converged? Maximum Force 0.000300 0.000015 NO RMS Force 0.000071 0.000010 NO Maximum Displacement 0.021974 0.000060 NO RMS Displacement 0.006766 0.000040 NO Predicted change in Energy=-2.763187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543037 -0.121858 -0.252259 2 1 0 -1.577375 -0.239805 -1.337212 3 6 0 -0.732505 1.041732 0.250399 4 1 0 -0.747868 1.055681 1.348345 5 1 0 -1.200373 1.981149 -0.080540 6 6 0 -2.202687 -0.990903 0.513750 7 1 0 -2.778157 -1.809142 0.089013 8 1 0 -2.194140 -0.916786 1.599674 9 6 0 1.543037 -0.121856 0.252259 10 1 0 1.577376 -0.239802 1.337212 11 6 0 2.202688 -0.990900 -0.513750 12 1 0 2.194140 -0.916782 -1.599674 13 1 0 2.778160 -1.809138 -0.089014 14 6 0 0.732503 1.041734 -0.250399 15 1 0 1.200370 1.981150 0.080540 16 1 0 0.747866 1.055682 -1.348345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091885 0.000000 3 C 1.504517 2.208314 0.000000 4 H 2.140286 3.094928 1.098142 0.000000 5 H 2.137649 2.579533 1.100420 1.761523 0.000000 6 C 1.333097 2.093137 2.522379 2.646045 3.192320 7 H 2.118706 2.436968 3.512581 3.730308 4.109070 8 H 2.117900 3.076361 2.791543 2.458758 3.494097 9 C 3.127042 3.503898 2.555785 2.799329 3.472705 10 H 3.503899 4.135819 2.856404 2.661796 3.828646 11 C 3.854098 3.940953 3.651148 4.044956 4.538896 12 H 4.051410 3.840770 3.977915 4.608345 4.714711 13 H 4.641800 4.794944 4.535133 4.765088 5.495004 14 C 2.555784 2.856404 1.548241 2.178916 2.155775 15 H 3.472705 3.828646 2.155775 2.501890 2.406141 16 H 2.799329 2.661796 2.178916 3.083724 2.501890 6 7 8 9 10 6 C 0.000000 7 H 1.086776 0.000000 8 H 1.088484 1.849181 0.000000 9 C 3.854098 4.641800 4.051411 0.000000 10 H 3.940954 4.794945 3.840772 1.091885 0.000000 11 C 4.523615 5.083470 4.878950 1.333097 2.093137 12 H 4.878949 5.326510 5.430730 2.117900 3.076361 13 H 5.083470 5.559169 5.326512 2.118706 2.436969 14 C 3.651148 4.535133 3.977915 1.504517 2.208314 15 H 4.538896 5.495004 4.714711 2.137649 2.579532 16 H 4.044956 4.765087 4.608345 2.140286 3.094928 11 12 13 14 15 11 C 0.000000 12 H 1.088484 0.000000 13 H 1.086776 1.849181 0.000000 14 C 2.522379 2.791543 3.512581 0.000000 15 H 3.192320 3.494097 4.109070 1.100420 0.000000 16 H 2.646045 2.458758 3.730308 1.098142 1.761523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491253 0.106420 -0.469855 2 1 0 1.370427 0.224367 -1.548605 3 6 0 0.760739 -1.057170 0.143315 4 1 0 0.932610 -1.071118 1.227834 5 1 0 1.176596 -1.996586 -0.250998 6 6 0 2.253456 0.975465 0.194190 7 1 0 2.762432 1.793703 -0.308314 8 1 0 2.399947 0.901347 1.270222 9 6 0 -1.491253 0.106420 0.469855 10 1 0 -1.370428 0.224366 1.548605 11 6 0 -2.253456 0.975465 -0.194190 12 1 0 -2.399946 0.901347 -1.270222 13 1 0 -2.762432 1.793703 0.308314 14 6 0 -0.760739 -1.057170 -0.143315 15 1 0 -1.176597 -1.996586 0.250997 16 1 0 -0.932610 -1.071118 -1.227834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8340820 2.0832227 1.7250003 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6134294927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000826 0.000000 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610701183 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053396 0.000008783 -0.000000855 2 1 -0.000017169 -0.000020032 0.000003474 3 6 0.000020805 -0.000007697 -0.000024986 4 1 0.000020321 0.000016273 0.000004001 5 1 -0.000021448 -0.000020716 0.000028963 6 6 -0.000046205 0.000036766 0.000038142 7 1 0.000028628 -0.000006882 -0.000048356 8 1 0.000022597 -0.000006499 -0.000013208 9 6 -0.000053388 0.000008803 0.000000832 10 1 0.000017168 -0.000020038 -0.000003471 11 6 0.000046188 0.000036770 -0.000038142 12 1 -0.000022585 -0.000006499 0.000013209 13 1 -0.000028635 -0.000006883 0.000048364 14 6 -0.000020800 -0.000007710 0.000024998 15 1 0.000021448 -0.000020714 -0.000028965 16 1 -0.000020322 0.000016276 -0.000004002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053396 RMS 0.000025860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038226 RMS 0.000015341 Search for a local minimum. Step number 31 out of a maximum of 98 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 27 28 29 30 31 DE= -3.09D-06 DEPred=-2.76D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 4.9864D+00 1.4217D-01 Trust test= 1.12D+00 RLast= 4.74D-02 DXMaxT set to 2.96D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00170 0.01134 0.01268 0.02231 Eigenvalues --- 0.02486 0.02793 0.02996 0.03007 0.03321 Eigenvalues --- 0.03503 0.05130 0.05192 0.05570 0.06822 Eigenvalues --- 0.07715 0.08274 0.09258 0.10090 0.10223 Eigenvalues --- 0.11174 0.12211 0.13342 0.14496 0.16000 Eigenvalues --- 0.16501 0.21718 0.21861 0.34379 0.36312 Eigenvalues --- 0.36482 0.36485 0.36498 0.36551 0.36697 Eigenvalues --- 0.36700 0.36760 0.36784 0.40651 0.44776 Eigenvalues --- 0.47454 0.58746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.67605772D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05404 0.11235 -0.14343 -0.08065 0.05769 Iteration 1 RMS(Cart)= 0.00219007 RMS(Int)= 0.00002545 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06336 0.00000 0.00002 -0.00001 0.00002 2.06338 R2 2.84312 0.00000 0.00001 -0.00004 -0.00003 2.84309 R3 2.51919 -0.00001 0.00002 -0.00004 0.00002 2.51921 R4 2.07519 0.00000 -0.00003 0.00003 0.00000 2.07518 R5 2.07949 -0.00002 -0.00006 -0.00001 -0.00007 2.07942 R6 2.92575 -0.00002 -0.00009 0.00011 0.00006 2.92581 R7 2.05371 0.00001 -0.00004 0.00007 0.00003 2.05374 R8 2.05694 -0.00001 0.00001 -0.00005 -0.00003 2.05690 R9 8.54839 -0.00004 -0.00648 -0.00083 -0.00734 8.54105 R10 2.06336 0.00000 0.00002 -0.00001 0.00002 2.06338 R11 2.51919 -0.00001 0.00002 -0.00004 0.00002 2.51921 R12 2.84312 0.00000 0.00001 -0.00004 -0.00003 2.84309 R13 2.05694 -0.00001 0.00001 -0.00005 -0.00003 2.05690 R14 2.05371 0.00001 -0.00004 0.00007 0.00003 2.05374 R15 2.07949 -0.00002 -0.00006 -0.00001 -0.00007 2.07942 R16 2.07519 0.00000 -0.00003 0.00003 0.00000 2.07518 A1 2.01802 0.00003 -0.00005 0.00001 -0.00006 2.01796 A2 2.07714 -0.00003 -0.00011 -0.00016 -0.00030 2.07684 A3 2.18803 0.00000 0.00016 0.00016 0.00036 2.18839 A4 1.91381 0.00002 0.00030 -0.00008 0.00020 1.91401 A5 1.90785 -0.00002 -0.00007 0.00008 0.00002 1.90788 A6 1.98417 0.00000 -0.00015 -0.00028 -0.00043 1.98374 A7 1.85865 -0.00001 0.00009 -0.00010 -0.00001 1.85864 A8 1.91415 -0.00001 -0.00017 0.00014 -0.00001 1.91414 A9 1.88077 0.00002 0.00002 0.00025 0.00025 1.88102 A10 2.12736 -0.00002 -0.00026 -0.00020 -0.00047 2.12688 A11 2.12349 -0.00001 0.00026 0.00006 0.00036 2.12385 A12 0.91169 0.00000 0.00152 0.00041 0.00194 0.91363 A13 2.03234 0.00003 0.00000 0.00014 0.00011 2.03245 A14 2.01187 -0.00002 -0.00076 0.00013 -0.00062 2.01124 A15 1.79154 -0.00001 -0.00080 -0.00077 -0.00162 1.78992 A16 2.07714 -0.00003 -0.00011 -0.00016 -0.00030 2.07684 A17 2.01802 0.00003 -0.00005 0.00001 -0.00006 2.01796 A18 2.18803 0.00000 0.00016 0.00016 0.00036 2.18839 A19 0.91169 0.00000 0.00152 0.00041 0.00194 0.91363 A20 1.79154 -0.00001 -0.00080 -0.00077 -0.00162 1.78992 A21 2.01187 -0.00002 -0.00076 0.00013 -0.00062 2.01125 A22 2.12349 -0.00001 0.00026 0.00006 0.00036 2.12385 A23 2.12736 -0.00002 -0.00026 -0.00020 -0.00047 2.12688 A24 2.03234 0.00003 0.00000 0.00014 0.00011 2.03245 A25 1.98417 0.00000 -0.00015 -0.00028 -0.00043 1.98374 A26 1.88077 0.00002 0.00002 0.00025 0.00025 1.88102 A27 1.91415 -0.00001 -0.00017 0.00014 -0.00001 1.91414 A28 1.90785 -0.00002 -0.00007 0.00008 0.00002 1.90788 A29 1.91381 0.00002 0.00030 -0.00008 0.00020 1.91401 A30 1.85865 -0.00001 0.00009 -0.00010 -0.00001 1.85864 D1 -3.12162 0.00001 -0.00142 0.00009 -0.00131 -3.12294 D2 1.13006 0.00002 -0.00166 0.00021 -0.00143 1.12863 D3 -0.97205 0.00000 -0.00152 0.00002 -0.00148 -0.97353 D4 0.02109 0.00001 -0.00172 0.00019 -0.00152 0.01958 D5 -2.01041 0.00002 -0.00196 0.00031 -0.00163 -2.01204 D6 2.17066 0.00001 -0.00182 0.00012 -0.00168 2.16898 D7 -0.00667 0.00003 0.00041 0.00001 0.00042 -0.00625 D8 3.13657 0.00000 -0.00004 -0.00033 -0.00037 3.13620 D9 1.71878 0.00001 0.00027 0.00054 0.00088 1.71966 D10 3.13377 0.00002 0.00071 -0.00010 0.00063 3.13440 D11 -0.00618 -0.00001 0.00027 -0.00044 -0.00017 -0.00634 D12 -1.42397 0.00000 0.00058 0.00043 0.00109 -1.42288 D13 -1.13021 -0.00001 -0.00031 -0.00142 -0.00170 -1.13191 D14 3.03568 -0.00001 -0.00013 -0.00152 -0.00163 3.03405 D15 1.01918 0.00000 -0.00016 -0.00162 -0.00176 1.01743 D16 1.01918 0.00000 -0.00016 -0.00162 -0.00176 1.01743 D17 -1.09812 0.00001 0.00002 -0.00171 -0.00169 -1.09980 D18 -3.11461 0.00001 -0.00001 -0.00181 -0.00181 -3.11643 D19 3.03568 -0.00001 -0.00013 -0.00152 -0.00163 3.03405 D20 0.91838 0.00000 0.00005 -0.00162 -0.00156 0.91682 D21 -1.09812 0.00001 0.00002 -0.00171 -0.00169 -1.09980 D22 1.20252 -0.00001 -0.00142 -0.00107 -0.00251 1.20001 D23 -0.89969 -0.00001 -0.00219 -0.00165 -0.00383 -0.90352 D24 -3.12737 -0.00001 -0.00098 -0.00133 -0.00233 -3.12970 D25 -3.12737 -0.00001 -0.00098 -0.00133 -0.00233 -3.12970 D26 1.05361 -0.00001 -0.00175 -0.00191 -0.00365 1.04995 D27 -1.17407 -0.00002 -0.00054 -0.00159 -0.00215 -1.17622 D28 -0.89969 -0.00001 -0.00219 -0.00165 -0.00383 -0.90352 D29 -3.00191 -0.00001 -0.00295 -0.00223 -0.00515 -3.00706 D30 1.05361 -0.00001 -0.00175 -0.00191 -0.00365 1.04995 D31 1.71878 0.00001 0.00027 0.00054 0.00088 1.71966 D32 3.13657 0.00000 -0.00004 -0.00033 -0.00037 3.13620 D33 -0.00667 0.00003 0.00041 0.00001 0.00042 -0.00625 D34 -1.42397 0.00000 0.00058 0.00043 0.00109 -1.42288 D35 -0.00618 -0.00001 0.00027 -0.00044 -0.00017 -0.00634 D36 3.13377 0.00002 0.00071 -0.00010 0.00063 3.13440 D37 -0.97205 0.00000 -0.00152 0.00002 -0.00148 -0.97353 D38 1.13006 0.00002 -0.00166 0.00021 -0.00143 1.12863 D39 -3.12163 0.00001 -0.00142 0.00009 -0.00131 -3.12294 D40 2.17066 0.00001 -0.00182 0.00012 -0.00168 2.16898 D41 -2.01041 0.00002 -0.00196 0.00031 -0.00163 -2.01204 D42 0.02109 0.00001 -0.00172 0.00019 -0.00152 0.01958 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.006971 0.000060 NO RMS Displacement 0.002190 0.000040 NO Predicted change in Energy=-2.440574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543008 -0.120784 -0.252506 2 1 0 -1.578937 -0.236832 -1.337620 3 6 0 -0.732357 1.042385 0.250880 4 1 0 -0.746996 1.055396 1.348845 5 1 0 -1.200422 1.982054 -0.078930 6 6 0 -2.200948 -0.991887 0.512659 7 1 0 -2.775940 -1.809792 0.086595 8 1 0 -2.190915 -0.920475 1.598734 9 6 0 1.543008 -0.120782 0.252506 10 1 0 1.578938 -0.236829 1.337620 11 6 0 2.200949 -0.991883 -0.512659 12 1 0 2.190916 -0.920471 -1.598734 13 1 0 2.775943 -1.809787 -0.086596 14 6 0 0.732355 1.042387 -0.250880 15 1 0 1.200418 1.982056 0.078930 16 1 0 0.746994 1.055398 -1.348845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091893 0.000000 3 C 1.504499 2.208263 0.000000 4 H 2.140412 3.095008 1.098140 0.000000 5 H 2.137621 2.578959 1.100381 1.761485 0.000000 6 C 1.333110 2.092974 2.522608 2.646611 3.193017 7 H 2.118456 2.436269 3.512568 3.730843 4.109471 8 H 2.118107 3.076371 2.792297 2.459962 3.495756 9 C 3.127065 3.505497 2.555435 2.798120 3.472489 10 H 3.505497 4.138729 2.856479 2.660815 3.828171 11 C 3.852753 3.941852 3.650414 4.043134 4.538915 12 H 4.048952 3.840225 3.977361 4.606908 4.715467 13 H 4.640430 4.796272 4.533976 4.762443 5.494506 14 C 2.555435 2.856479 1.548271 2.178937 2.155961 15 H 3.472489 3.828171 2.155961 2.502760 2.406024 16 H 2.798120 2.660815 2.178937 3.083754 2.502760 6 7 8 9 10 6 C 0.000000 7 H 1.086791 0.000000 8 H 1.088466 1.849244 0.000000 9 C 3.852754 4.640430 4.048953 0.000000 10 H 3.941853 4.796273 3.840227 1.091893 0.000000 11 C 4.519731 5.079124 4.873556 1.333110 2.092974 12 H 4.873556 5.319857 5.424412 2.118107 3.076371 13 H 5.079125 5.554584 5.319858 2.118456 2.436270 14 C 3.650414 4.533976 3.977361 1.504499 2.208263 15 H 4.538915 5.494506 4.715468 2.137621 2.578959 16 H 4.043134 4.762443 4.606908 2.140412 3.095008 11 12 13 14 15 11 C 0.000000 12 H 1.088466 0.000000 13 H 1.086791 1.849244 0.000000 14 C 2.522608 2.792297 3.512568 0.000000 15 H 3.193017 3.495756 4.109471 1.100381 0.000000 16 H 2.646611 2.459962 3.730843 1.098140 1.761485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491396 0.105508 -0.469439 2 1 0 1.372596 0.221555 -1.548628 3 6 0 0.760596 -1.057661 0.144147 4 1 0 0.931278 -1.070673 1.228863 5 1 0 1.176984 -1.997331 -0.248893 6 6 0 2.251493 0.976610 0.194350 7 1 0 2.760029 1.794514 -0.309177 8 1 0 2.396062 0.905197 1.270806 9 6 0 -1.491396 0.105508 0.469439 10 1 0 -1.372597 0.221554 1.548628 11 6 0 -2.251493 0.976610 -0.194350 12 1 0 -2.396061 0.905198 -1.270806 13 1 0 -2.760029 1.794514 0.309177 14 6 0 -0.760597 -1.057661 -0.144147 15 1 0 -1.176984 -1.997331 0.248893 16 1 0 -0.931278 -1.070672 -1.228864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8273121 2.0854372 1.7259869 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6269070196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000168 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610701539 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019345 0.000000267 0.000018162 2 1 -0.000008259 -0.000007704 0.000004161 3 6 0.000021143 -0.000022688 -0.000030298 4 1 0.000018447 0.000007789 0.000003988 5 1 -0.000022274 -0.000003525 0.000013659 6 6 -0.000013172 0.000010486 -0.000009900 7 1 0.000010152 -0.000000313 -0.000016859 8 1 0.000017535 0.000015687 -0.000009293 9 6 -0.000019338 0.000000269 -0.000018172 10 1 0.000008259 -0.000007705 -0.000004160 11 6 0.000013157 0.000010497 0.000009902 12 1 -0.000017526 0.000015685 0.000009293 13 1 -0.000010156 -0.000000315 0.000016863 14 6 -0.000021139 -0.000022696 0.000030302 15 1 0.000022272 -0.000003524 -0.000013658 16 1 -0.000018446 0.000007790 -0.000003990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030302 RMS 0.000014790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027743 RMS 0.000010688 Search for a local minimum. Step number 32 out of a maximum of 98 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 27 28 29 30 31 32 DE= -3.56D-07 DEPred=-2.44D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.52D-02 DXMaxT set to 2.96D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00172 0.01049 0.01313 0.02231 Eigenvalues --- 0.02355 0.02530 0.02999 0.03042 0.03324 Eigenvalues --- 0.03511 0.05088 0.05195 0.05570 0.06780 Eigenvalues --- 0.07392 0.08306 0.09259 0.10068 0.10087 Eigenvalues --- 0.11163 0.11292 0.13337 0.14499 0.16000 Eigenvalues --- 0.16074 0.21503 0.21860 0.34376 0.36350 Eigenvalues --- 0.36482 0.36485 0.36498 0.36596 0.36670 Eigenvalues --- 0.36697 0.36700 0.36774 0.40594 0.44774 Eigenvalues --- 0.47454 0.58376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.76229742D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51165 -0.50285 -0.07387 0.05342 0.01165 Iteration 1 RMS(Cart)= 0.00125760 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 -0.00001 0.00001 0.00000 2.06338 R2 2.84309 -0.00001 -0.00001 -0.00006 -0.00007 2.84302 R3 2.51921 -0.00003 -0.00009 0.00003 -0.00006 2.51915 R4 2.07518 0.00000 -0.00001 0.00002 0.00001 2.07519 R5 2.07942 0.00000 -0.00004 0.00003 -0.00001 2.07941 R6 2.92581 -0.00002 -0.00005 -0.00007 -0.00013 2.92568 R7 2.05374 0.00000 0.00003 -0.00003 0.00000 2.05374 R8 2.05690 -0.00001 -0.00004 0.00001 -0.00003 2.05687 R9 8.54105 -0.00003 -0.00373 -0.00015 -0.00387 8.53718 R10 2.06338 0.00000 -0.00001 0.00001 0.00000 2.06338 R11 2.51921 -0.00003 -0.00009 0.00003 -0.00006 2.51915 R12 2.84309 -0.00001 -0.00001 -0.00006 -0.00007 2.84302 R13 2.05690 -0.00001 -0.00004 0.00001 -0.00003 2.05687 R14 2.05374 0.00000 0.00003 -0.00003 0.00000 2.05374 R15 2.07942 0.00000 -0.00004 0.00003 -0.00001 2.07941 R16 2.07518 0.00000 -0.00001 0.00002 0.00001 2.07519 A1 2.01796 0.00001 0.00003 -0.00002 0.00002 2.01797 A2 2.07684 -0.00001 -0.00015 0.00002 -0.00013 2.07671 A3 2.18839 0.00001 0.00011 0.00000 0.00011 2.18850 A4 1.91401 0.00001 0.00015 0.00003 0.00019 1.91419 A5 1.90788 -0.00002 -0.00011 0.00003 -0.00008 1.90779 A6 1.98374 0.00000 -0.00013 -0.00011 -0.00024 1.98350 A7 1.85864 0.00000 -0.00006 0.00001 -0.00005 1.85860 A8 1.91414 -0.00002 -0.00007 -0.00007 -0.00014 1.91400 A9 1.88102 0.00002 0.00022 0.00012 0.00034 1.88137 A10 2.12688 0.00000 -0.00014 0.00002 -0.00012 2.12677 A11 2.12385 -0.00001 0.00000 -0.00008 -0.00009 2.12376 A12 0.91363 0.00000 0.00114 -0.00008 0.00106 0.91469 A13 2.03245 0.00002 0.00014 0.00006 0.00020 2.03265 A14 2.01124 0.00000 0.00000 -0.00004 -0.00004 2.01120 A15 1.78992 -0.00001 -0.00136 0.00019 -0.00117 1.78876 A16 2.07684 -0.00001 -0.00015 0.00002 -0.00013 2.07671 A17 2.01796 0.00001 0.00003 -0.00002 0.00002 2.01797 A18 2.18839 0.00001 0.00011 0.00000 0.00011 2.18850 A19 0.91363 0.00000 0.00114 -0.00008 0.00106 0.91469 A20 1.78992 -0.00001 -0.00136 0.00019 -0.00117 1.78876 A21 2.01125 0.00000 0.00000 -0.00004 -0.00004 2.01120 A22 2.12385 -0.00001 0.00000 -0.00008 -0.00009 2.12376 A23 2.12688 0.00000 -0.00014 0.00002 -0.00012 2.12677 A24 2.03245 0.00002 0.00014 0.00006 0.00020 2.03265 A25 1.98374 0.00000 -0.00013 -0.00011 -0.00024 1.98350 A26 1.88102 0.00002 0.00022 0.00012 0.00034 1.88137 A27 1.91414 -0.00002 -0.00007 -0.00007 -0.00014 1.91400 A28 1.90788 -0.00002 -0.00011 0.00003 -0.00008 1.90779 A29 1.91401 0.00001 0.00015 0.00003 0.00019 1.91419 A30 1.85864 0.00000 -0.00006 0.00001 -0.00005 1.85860 D1 -3.12294 0.00001 -0.00095 0.00037 -0.00059 -3.12352 D2 1.12863 0.00001 -0.00091 0.00032 -0.00059 1.12804 D3 -0.97353 0.00000 -0.00102 0.00022 -0.00080 -0.97433 D4 0.01958 0.00001 -0.00094 0.00035 -0.00059 0.01899 D5 -2.01204 0.00002 -0.00089 0.00030 -0.00059 -2.01263 D6 2.16898 0.00000 -0.00101 0.00020 -0.00081 2.16817 D7 -0.00625 0.00001 0.00029 -0.00007 0.00023 -0.00602 D8 3.13620 0.00000 -0.00016 0.00010 -0.00006 3.13614 D9 1.71966 0.00001 0.00097 -0.00018 0.00078 1.72044 D10 3.13440 0.00001 0.00027 -0.00004 0.00023 3.13463 D11 -0.00634 0.00000 -0.00018 0.00013 -0.00005 -0.00640 D12 -1.42288 0.00001 0.00096 -0.00015 0.00079 -1.42209 D13 -1.13191 -0.00001 -0.00133 -0.00002 -0.00136 -1.13326 D14 3.03405 0.00000 -0.00127 -0.00006 -0.00134 3.03271 D15 1.01743 0.00000 -0.00128 -0.00011 -0.00140 1.01603 D16 1.01743 0.00000 -0.00128 -0.00011 -0.00140 1.01603 D17 -1.09980 0.00000 -0.00122 -0.00016 -0.00138 -1.10118 D18 -3.11643 0.00001 -0.00123 -0.00020 -0.00143 -3.11786 D19 3.03405 0.00000 -0.00127 -0.00006 -0.00134 3.03271 D20 0.91682 0.00000 -0.00120 -0.00011 -0.00132 0.91551 D21 -1.09980 0.00000 -0.00122 -0.00016 -0.00138 -1.10118 D22 1.20001 -0.00001 -0.00128 -0.00005 -0.00133 1.19869 D23 -0.90352 0.00000 -0.00207 0.00017 -0.00190 -0.90542 D24 -3.12970 -0.00001 -0.00122 -0.00002 -0.00124 -3.13093 D25 -3.12970 -0.00001 -0.00122 -0.00002 -0.00124 -3.13093 D26 1.04995 0.00000 -0.00201 0.00021 -0.00181 1.04815 D27 -1.17622 -0.00001 -0.00115 0.00001 -0.00114 -1.17736 D28 -0.90352 0.00000 -0.00207 0.00017 -0.00190 -0.90542 D29 -3.00706 0.00001 -0.00286 0.00040 -0.00247 -3.00953 D30 1.04995 0.00000 -0.00201 0.00021 -0.00181 1.04815 D31 1.71966 0.00001 0.00097 -0.00018 0.00078 1.72044 D32 3.13620 0.00000 -0.00016 0.00010 -0.00006 3.13614 D33 -0.00625 0.00001 0.00029 -0.00007 0.00023 -0.00602 D34 -1.42288 0.00001 0.00096 -0.00015 0.00079 -1.42209 D35 -0.00634 0.00000 -0.00018 0.00013 -0.00005 -0.00640 D36 3.13440 0.00001 0.00027 -0.00004 0.00023 3.13463 D37 -0.97353 0.00000 -0.00102 0.00022 -0.00080 -0.97434 D38 1.12863 0.00001 -0.00091 0.00032 -0.00059 1.12804 D39 -3.12294 0.00001 -0.00095 0.00037 -0.00059 -3.12352 D40 2.16898 0.00000 -0.00101 0.00020 -0.00081 2.16817 D41 -2.01204 0.00002 -0.00089 0.00030 -0.00059 -2.01263 D42 0.01958 0.00001 -0.00094 0.00035 -0.00059 0.01899 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.003587 0.000060 NO RMS Displacement 0.001258 0.000040 NO Predicted change in Energy=-7.292051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543033 -0.120184 -0.252755 2 1 0 -1.579954 -0.235015 -1.337965 3 6 0 -0.732214 1.042580 0.251191 4 1 0 -0.746211 1.054850 1.349178 5 1 0 -1.200545 1.982446 -0.077662 6 6 0 -2.200074 -0.992374 0.511890 7 1 0 -2.775029 -1.809984 0.085208 8 1 0 -2.189017 -0.922253 1.598023 9 6 0 1.543033 -0.120181 0.252755 10 1 0 1.579955 -0.235012 1.337965 11 6 0 2.200076 -0.992370 -0.511890 12 1 0 2.189017 -0.922250 -1.598023 13 1 0 2.775032 -1.809979 -0.085209 14 6 0 0.732212 1.042581 -0.251191 15 1 0 1.200541 1.982448 0.077662 16 1 0 0.746209 1.054852 -1.349178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091893 0.000000 3 C 1.504463 2.208241 0.000000 4 H 2.140519 3.095095 1.098145 0.000000 5 H 2.137524 2.578652 1.100375 1.761456 0.000000 6 C 1.333079 2.092870 2.522621 2.646866 3.193146 7 H 2.118362 2.436012 3.512516 3.731086 4.109508 8 H 2.118015 3.076244 2.792275 2.460193 3.496037 9 C 3.127194 3.506654 2.555145 2.797048 3.472382 10 H 3.506654 4.140727 2.856474 2.659871 3.827831 11 C 3.852106 3.942665 3.649882 4.041694 4.538976 12 H 4.047376 3.839930 3.976649 4.605484 4.715706 13 H 4.639953 4.797480 4.533325 4.760658 5.494339 14 C 2.555145 2.856473 1.548203 2.178776 2.156155 15 H 3.472382 3.827831 2.156155 2.503404 2.406104 16 H 2.797048 2.659871 2.178776 3.083576 2.503404 6 7 8 9 10 6 C 0.000000 7 H 1.086792 0.000000 8 H 1.088450 1.849347 0.000000 9 C 3.852106 4.639953 4.047377 0.000000 10 H 3.942666 4.797481 3.839932 1.091893 0.000000 11 C 4.517681 5.077075 4.870398 1.333079 2.092870 12 H 4.870398 5.316305 5.420506 2.118015 3.076244 13 H 5.077075 5.552677 5.316306 2.118362 2.436012 14 C 3.649882 4.533325 3.976650 1.504463 2.208241 15 H 4.538976 5.494339 4.715707 2.137524 2.578652 16 H 4.041694 4.760658 4.605484 2.140519 3.095095 11 12 13 14 15 11 C 0.000000 12 H 1.088450 0.000000 13 H 1.086792 1.849347 0.000000 14 C 2.522621 2.792275 3.512516 0.000000 15 H 3.193147 3.496037 4.109508 1.100375 0.000000 16 H 2.646866 2.460193 3.731086 1.098145 1.761456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491535 0.104974 -0.469209 2 1 0 1.374052 0.219805 -1.548672 3 6 0 0.760453 -1.057789 0.144720 4 1 0 0.930153 -1.070059 1.229604 5 1 0 1.177365 -1.997655 -0.247277 6 6 0 2.250457 0.977164 0.194436 7 1 0 2.759030 1.794773 -0.309533 8 1 0 2.393673 0.907043 1.271142 9 6 0 -1.491536 0.104974 0.469209 10 1 0 -1.374052 0.219805 1.548672 11 6 0 -2.250457 0.977164 -0.194436 12 1 0 -2.393672 0.907044 -1.271142 13 1 0 -2.759030 1.794773 0.309533 14 6 0 -0.760453 -1.057789 -0.144720 15 1 0 -1.177365 -1.997655 0.247276 16 1 0 -0.930153 -1.070059 -1.229604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8245558 2.0865704 1.7265709 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6388307034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000114 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610701629 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005356 -0.000000696 0.000003859 2 1 0.000002122 0.000000824 0.000000127 3 6 0.000005022 -0.000002430 -0.000002662 4 1 -0.000000578 -0.000001662 0.000002779 5 1 -0.000003469 0.000004313 0.000002180 6 6 -0.000006465 -0.000005890 -0.000002793 7 1 0.000000581 0.000000722 -0.000000257 8 1 0.000004084 0.000004819 0.000000567 9 6 -0.000005358 -0.000000696 -0.000003855 10 1 -0.000002123 0.000000824 -0.000000128 11 6 0.000006465 -0.000005888 0.000002790 12 1 -0.000004080 0.000004818 -0.000000567 13 1 -0.000000583 0.000000719 0.000000258 14 6 -0.000005021 -0.000002428 0.000002660 15 1 0.000003467 0.000004314 -0.000002179 16 1 0.000000578 -0.000001662 -0.000002779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006465 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004541 RMS 0.000001709 Search for a local minimum. Step number 33 out of a maximum of 98 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 27 28 29 30 31 32 33 DE= -8.98D-08 DEPred=-7.29D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.46D-03 DXMaxT set to 2.96D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00168 0.01013 0.01307 0.02231 Eigenvalues --- 0.02341 0.02494 0.03001 0.03049 0.03326 Eigenvalues --- 0.03515 0.05115 0.05197 0.05570 0.06395 Eigenvalues --- 0.07235 0.08471 0.09259 0.09607 0.10085 Eigenvalues --- 0.11156 0.11514 0.13335 0.14499 0.16000 Eigenvalues --- 0.16188 0.21525 0.21860 0.34382 0.36376 Eigenvalues --- 0.36482 0.36485 0.36498 0.36606 0.36691 Eigenvalues --- 0.36697 0.36700 0.36776 0.40452 0.44774 Eigenvalues --- 0.47454 0.58032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-8.66820842D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30999 -0.45367 0.13594 0.02344 -0.01570 Iteration 1 RMS(Cart)= 0.00018307 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R2 2.84302 0.00000 -0.00002 0.00002 0.00000 2.84302 R3 2.51915 0.00000 0.00001 -0.00001 0.00000 2.51915 R4 2.07519 0.00000 0.00001 0.00000 0.00001 2.07520 R5 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 R6 2.92568 0.00000 -0.00004 -0.00001 -0.00004 2.92564 R7 2.05374 0.00000 -0.00001 0.00000 0.00000 2.05374 R8 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R9 8.53718 0.00000 0.00046 0.00022 0.00069 8.53787 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.51915 0.00000 0.00001 -0.00001 0.00000 2.51915 R12 2.84302 0.00000 -0.00002 0.00002 0.00000 2.84302 R13 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R14 2.05374 0.00000 -0.00001 0.00000 0.00000 2.05374 R15 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 R16 2.07519 0.00000 0.00001 0.00000 0.00001 2.07520 A1 2.01797 0.00000 0.00001 -0.00002 -0.00001 2.01796 A2 2.07671 0.00000 0.00001 0.00000 0.00001 2.07673 A3 2.18850 0.00000 -0.00002 0.00002 0.00000 2.18850 A4 1.91419 0.00000 0.00001 -0.00002 -0.00001 1.91418 A5 1.90779 0.00000 0.00000 0.00001 0.00001 1.90780 A6 1.98350 0.00000 -0.00002 -0.00002 -0.00004 1.98345 A7 1.85860 0.00000 -0.00001 -0.00001 -0.00002 1.85858 A8 1.91400 0.00000 -0.00002 0.00003 0.00002 1.91401 A9 1.88137 0.00000 0.00003 0.00002 0.00005 1.88142 A10 2.12677 0.00000 -0.00001 0.00002 0.00001 2.12678 A11 2.12376 0.00000 -0.00002 -0.00002 -0.00005 2.12372 A12 0.91469 0.00000 -0.00013 -0.00007 -0.00020 0.91449 A13 2.03265 0.00000 0.00003 0.00001 0.00004 2.03269 A14 2.01120 0.00000 0.00002 -0.00002 0.00000 2.01120 A15 1.78876 0.00000 0.00009 0.00004 0.00014 1.78889 A16 2.07671 0.00000 0.00001 0.00000 0.00001 2.07673 A17 2.01797 0.00000 0.00001 -0.00002 -0.00001 2.01796 A18 2.18850 0.00000 -0.00002 0.00002 0.00000 2.18850 A19 0.91469 0.00000 -0.00013 -0.00007 -0.00020 0.91449 A20 1.78876 0.00000 0.00009 0.00004 0.00014 1.78889 A21 2.01120 0.00000 0.00002 -0.00002 0.00000 2.01120 A22 2.12376 0.00000 -0.00002 -0.00002 -0.00005 2.12372 A23 2.12677 0.00000 -0.00001 0.00002 0.00001 2.12678 A24 2.03265 0.00000 0.00003 0.00001 0.00004 2.03269 A25 1.98350 0.00000 -0.00002 -0.00002 -0.00004 1.98345 A26 1.88137 0.00000 0.00003 0.00002 0.00005 1.88142 A27 1.91400 0.00000 -0.00002 0.00003 0.00002 1.91401 A28 1.90779 0.00000 0.00000 0.00001 0.00001 1.90780 A29 1.91419 0.00000 0.00001 -0.00002 -0.00001 1.91418 A30 1.85860 0.00000 -0.00001 -0.00001 -0.00002 1.85858 D1 -3.12352 0.00000 0.00020 0.00011 0.00031 -3.12322 D2 1.12804 0.00000 0.00020 0.00013 0.00033 1.12837 D3 -0.97433 0.00000 0.00017 0.00012 0.00028 -0.97405 D4 0.01899 0.00000 0.00023 0.00011 0.00034 0.01932 D5 -2.01263 0.00000 0.00023 0.00013 0.00036 -2.01227 D6 2.16817 0.00000 0.00020 0.00012 0.00031 2.16849 D7 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D8 3.13614 0.00000 0.00003 -0.00004 -0.00001 3.13613 D9 1.72044 0.00000 -0.00003 -0.00007 -0.00010 1.72034 D10 3.13463 0.00000 -0.00003 0.00000 -0.00003 3.13460 D11 -0.00640 0.00000 0.00000 -0.00004 -0.00004 -0.00644 D12 -1.42209 0.00000 -0.00006 -0.00007 -0.00013 -1.42223 D13 -1.13326 0.00000 -0.00005 0.00002 -0.00003 -1.13330 D14 3.03271 0.00000 -0.00007 0.00001 -0.00005 3.03266 D15 1.01603 0.00000 -0.00007 0.00000 -0.00007 1.01596 D16 1.01603 0.00000 -0.00007 0.00000 -0.00007 1.01596 D17 -1.10118 0.00000 -0.00008 -0.00001 -0.00009 -1.10127 D18 -3.11786 0.00000 -0.00008 -0.00002 -0.00011 -3.11797 D19 3.03271 0.00000 -0.00007 0.00001 -0.00005 3.03266 D20 0.91551 0.00000 -0.00008 0.00000 -0.00008 0.91543 D21 -1.10118 0.00000 -0.00008 -0.00001 -0.00009 -1.10127 D22 1.19869 0.00000 0.00008 0.00000 0.00008 1.19877 D23 -0.90542 0.00000 0.00015 0.00005 0.00020 -0.90522 D24 -3.13093 0.00000 0.00003 0.00002 0.00005 -3.13088 D25 -3.13093 0.00000 0.00003 0.00002 0.00005 -3.13088 D26 1.04815 0.00000 0.00010 0.00007 0.00017 1.04832 D27 -1.17736 0.00000 -0.00003 0.00004 0.00002 -1.17734 D28 -0.90542 0.00000 0.00015 0.00005 0.00020 -0.90522 D29 -3.00953 0.00000 0.00022 0.00010 0.00033 -3.00920 D30 1.04815 0.00000 0.00010 0.00007 0.00017 1.04832 D31 1.72044 0.00000 -0.00003 -0.00007 -0.00010 1.72034 D32 3.13614 0.00000 0.00003 -0.00004 -0.00001 3.13613 D33 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D34 -1.42209 0.00000 -0.00006 -0.00007 -0.00013 -1.42223 D35 -0.00640 0.00000 0.00000 -0.00004 -0.00004 -0.00644 D36 3.13463 0.00000 -0.00003 0.00000 -0.00003 3.13460 D37 -0.97434 0.00000 0.00017 0.00012 0.00028 -0.97405 D38 1.12804 0.00000 0.00020 0.00013 0.00033 1.12837 D39 -3.12352 0.00000 0.00020 0.00011 0.00031 -3.12322 D40 2.16817 0.00000 0.00020 0.00012 0.00031 2.16849 D41 -2.01263 0.00000 0.00023 0.00013 0.00036 -2.01227 D42 0.01899 0.00000 0.00023 0.00011 0.00034 0.01932 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000605 0.000060 NO RMS Displacement 0.000183 0.000040 NO Predicted change in Energy=-2.632165D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542992 -0.120247 -0.252700 2 1 0 -1.579725 -0.235202 -1.337903 3 6 0 -0.732185 1.042526 0.251239 4 1 0 -0.746122 1.054740 1.349233 5 1 0 -1.200578 1.982401 -0.077525 6 6 0 -2.200249 -0.992277 0.511941 7 1 0 -2.775207 -1.809889 0.085271 8 1 0 -2.189337 -0.921986 1.598065 9 6 0 1.542992 -0.120244 0.252700 10 1 0 1.579726 -0.235199 1.337903 11 6 0 2.200250 -0.992273 -0.511941 12 1 0 2.189337 -0.921982 -1.598065 13 1 0 2.775209 -1.809885 -0.085272 14 6 0 0.732184 1.042527 -0.251238 15 1 0 1.200574 1.982403 0.077525 16 1 0 0.746120 1.054742 -1.349232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091893 0.000000 3 C 1.504461 2.208231 0.000000 4 H 2.140510 3.095084 1.098150 0.000000 5 H 2.137536 2.578772 1.100383 1.761454 0.000000 6 C 1.333078 2.092877 2.522617 2.646852 3.193042 7 H 2.118365 2.436030 3.512514 3.731070 4.109431 8 H 2.117989 3.076232 2.792228 2.460129 3.495813 9 C 3.127096 3.506365 2.555087 2.796966 3.472368 10 H 3.506365 4.140298 2.856283 2.659631 3.827698 11 C 3.852207 3.942535 3.649936 4.041700 4.539056 12 H 4.047601 3.839946 3.976746 4.605531 4.715825 13 H 4.640018 4.797308 4.533355 4.760636 5.494395 14 C 2.555087 2.856283 1.548179 2.178771 2.156178 15 H 3.472368 3.827698 2.156178 2.503482 2.406153 16 H 2.796965 2.659631 2.178771 3.083585 2.503482 6 7 8 9 10 6 C 0.000000 7 H 1.086790 0.000000 8 H 1.088451 1.849367 0.000000 9 C 3.852207 4.640019 4.047601 0.000000 10 H 3.942536 4.797309 3.839947 1.091893 0.000000 11 C 4.518045 5.077433 4.870887 1.333078 2.092877 12 H 4.870886 5.316831 5.421073 2.117989 3.076232 13 H 5.077434 5.553035 5.316832 2.118365 2.436030 14 C 3.649936 4.533355 3.976747 1.504461 2.208231 15 H 4.539057 5.494395 4.715826 2.137536 2.578772 16 H 4.041700 4.760636 4.605531 2.140510 3.095084 11 12 13 14 15 11 C 0.000000 12 H 1.088451 0.000000 13 H 1.086790 1.849367 0.000000 14 C 2.522617 2.792228 3.512514 0.000000 15 H 3.193043 3.495813 4.109431 1.100383 0.000000 16 H 2.646852 2.460129 3.731070 1.098150 1.761454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491483 0.105033 -0.469211 2 1 0 1.373769 0.219988 -1.548636 3 6 0 0.760438 -1.057739 0.144739 4 1 0 0.930124 -1.069954 1.229631 5 1 0 1.177407 -1.997615 -0.247196 6 6 0 2.250645 0.977062 0.194367 7 1 0 2.759201 1.794674 -0.309612 8 1 0 2.394050 0.906771 1.271038 9 6 0 -1.491483 0.105033 0.469211 10 1 0 -1.373770 0.219987 1.548637 11 6 0 -2.250645 0.977062 -0.194366 12 1 0 -2.394049 0.906772 -1.271037 13 1 0 -2.759201 1.794674 0.309612 14 6 0 -0.760438 -1.057739 -0.144739 15 1 0 -1.177407 -1.997615 0.247196 16 1 0 -0.930124 -1.069954 -1.229632 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8252543 2.0864065 1.7265072 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6389686517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610701632 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000475 0.000000183 -0.000000056 2 1 0.000000706 0.000000450 0.000000176 3 6 -0.000001545 0.000001069 0.000001307 4 1 0.000000454 -0.000000250 -0.000000077 5 1 -0.000000460 0.000000435 0.000000595 6 6 -0.000002288 -0.000003058 -0.000000650 7 1 0.000000241 -0.000000101 0.000000953 8 1 0.000000967 0.000001271 0.000000221 9 6 -0.000000474 0.000000180 0.000000055 10 1 -0.000000707 0.000000450 -0.000000176 11 6 0.000002286 -0.000003054 0.000000650 12 1 -0.000000964 0.000001271 -0.000000221 13 1 -0.000000243 -0.000000102 -0.000000952 14 6 0.000001546 0.000001071 -0.000001309 15 1 0.000000460 0.000000435 -0.000000594 16 1 -0.000000454 -0.000000251 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002011 RMS 0.000000599 Search for a local minimum. Step number 34 out of a maximum of 98 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 27 28 29 30 31 32 33 34 DE= -3.56D-09 DEPred=-2.63D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.49D-03 DXMaxT set to 2.96D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00171 0.00877 0.01247 0.02231 Eigenvalues --- 0.02347 0.02461 0.03000 0.03019 0.03326 Eigenvalues --- 0.03514 0.05060 0.05196 0.05570 0.06189 Eigenvalues --- 0.07255 0.08455 0.09259 0.09276 0.10085 Eigenvalues --- 0.11157 0.11387 0.13335 0.14499 0.16000 Eigenvalues --- 0.16026 0.21750 0.21860 0.34397 0.36289 Eigenvalues --- 0.36482 0.36485 0.36498 0.36555 0.36692 Eigenvalues --- 0.36697 0.36700 0.36757 0.40780 0.44774 Eigenvalues --- 0.47454 0.58009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.69958826D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.22320 -0.23193 0.01312 -0.00655 0.00216 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R2 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R3 2.51915 0.00000 0.00000 0.00000 0.00000 2.51916 R4 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.92564 0.00000 -0.00001 0.00002 0.00001 2.92564 R7 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R8 2.05687 0.00000 0.00000 0.00000 0.00000 2.05688 R9 8.53787 0.00000 0.00012 -0.00007 0.00005 8.53792 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.51915 0.00000 0.00000 0.00000 0.00000 2.51916 R12 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R13 2.05687 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R16 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 2.01796 0.00000 0.00000 0.00000 -0.00001 2.01795 A2 2.07673 0.00000 0.00000 0.00000 0.00001 2.07673 A3 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A4 1.91418 0.00000 0.00000 0.00001 0.00000 1.91418 A5 1.90780 0.00000 0.00000 0.00000 0.00001 1.90781 A6 1.98345 0.00000 -0.00001 -0.00001 -0.00002 1.98344 A7 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 A8 1.91401 0.00000 0.00000 -0.00001 0.00000 1.91401 A9 1.88142 0.00000 0.00001 0.00000 0.00001 1.88143 A10 2.12678 0.00000 0.00001 0.00001 0.00001 2.12679 A11 2.12372 0.00000 -0.00001 -0.00001 -0.00002 2.12370 A12 0.91449 0.00000 -0.00003 0.00001 -0.00002 0.91446 A13 2.03269 0.00000 0.00001 0.00000 0.00001 2.03270 A14 2.01120 0.00000 0.00001 -0.00002 -0.00001 2.01119 A15 1.78889 0.00000 0.00001 0.00001 0.00002 1.78892 A16 2.07673 0.00000 0.00000 0.00000 0.00001 2.07673 A17 2.01796 0.00000 0.00000 0.00000 -0.00001 2.01795 A18 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A19 0.91449 0.00000 -0.00003 0.00001 -0.00002 0.91446 A20 1.78889 0.00000 0.00001 0.00001 0.00002 1.78892 A21 2.01120 0.00000 0.00001 -0.00002 -0.00001 2.01119 A22 2.12372 0.00000 -0.00001 -0.00001 -0.00002 2.12370 A23 2.12678 0.00000 0.00001 0.00001 0.00001 2.12679 A24 2.03269 0.00000 0.00001 0.00000 0.00001 2.03270 A25 1.98345 0.00000 -0.00001 -0.00001 -0.00002 1.98344 A26 1.88142 0.00000 0.00001 0.00000 0.00001 1.88143 A27 1.91401 0.00000 0.00000 -0.00001 0.00000 1.91401 A28 1.90780 0.00000 0.00000 0.00000 0.00001 1.90781 A29 1.91418 0.00000 0.00000 0.00001 0.00000 1.91418 A30 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 D1 -3.12322 0.00000 0.00005 0.00001 0.00007 -3.12315 D2 1.12837 0.00000 0.00006 0.00000 0.00006 1.12843 D3 -0.97405 0.00000 0.00005 0.00000 0.00005 -0.97400 D4 0.01932 0.00000 0.00006 0.00000 0.00006 0.01938 D5 -2.01227 0.00000 0.00006 -0.00001 0.00005 -2.01222 D6 2.16849 0.00000 0.00006 -0.00001 0.00005 2.16853 D7 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D8 3.13613 0.00000 0.00000 0.00000 0.00000 3.13613 D9 1.72034 0.00000 -0.00001 -0.00003 -0.00004 1.72030 D10 3.13460 0.00000 -0.00001 0.00001 0.00001 3.13460 D11 -0.00644 0.00000 -0.00001 0.00002 0.00001 -0.00644 D12 -1.42223 0.00000 -0.00002 -0.00001 -0.00003 -1.42226 D13 -1.13330 0.00000 -0.00002 0.00002 0.00000 -1.13330 D14 3.03266 0.00000 -0.00003 0.00002 -0.00001 3.03265 D15 1.01596 0.00000 -0.00003 0.00002 -0.00001 1.01595 D16 1.01596 0.00000 -0.00003 0.00002 -0.00001 1.01595 D17 -1.10127 0.00000 -0.00003 0.00001 -0.00002 -1.10129 D18 -3.11797 0.00000 -0.00004 0.00001 -0.00002 -3.11799 D19 3.03266 0.00000 -0.00003 0.00002 -0.00001 3.03265 D20 0.91543 0.00000 -0.00003 0.00002 -0.00001 0.91542 D21 -1.10127 0.00000 -0.00003 0.00001 -0.00002 -1.10129 D22 1.19877 0.00000 0.00001 -0.00001 0.00000 1.19877 D23 -0.90522 0.00000 0.00003 0.00001 0.00004 -0.90518 D24 -3.13088 0.00000 0.00000 0.00001 0.00002 -3.13086 D25 -3.13088 0.00000 0.00000 0.00001 0.00002 -3.13086 D26 1.04832 0.00000 0.00002 0.00003 0.00006 1.04837 D27 -1.17734 0.00000 0.00000 0.00004 0.00004 -1.17731 D28 -0.90522 0.00000 0.00003 0.00001 0.00004 -0.90518 D29 -3.00920 0.00000 0.00005 0.00003 0.00008 -3.00913 D30 1.04832 0.00000 0.00002 0.00003 0.00006 1.04838 D31 1.72034 0.00000 -0.00001 -0.00003 -0.00004 1.72031 D32 3.13613 0.00000 0.00000 0.00000 0.00000 3.13613 D33 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D34 -1.42223 0.00000 -0.00002 -0.00001 -0.00003 -1.42226 D35 -0.00644 0.00000 -0.00001 0.00002 0.00001 -0.00644 D36 3.13460 0.00000 -0.00001 0.00001 0.00001 3.13460 D37 -0.97405 0.00000 0.00005 0.00000 0.00005 -0.97400 D38 1.12837 0.00000 0.00006 0.00000 0.00006 1.12843 D39 -3.12322 0.00000 0.00005 0.00001 0.00007 -3.12315 D40 2.16849 0.00000 0.00006 -0.00001 0.00005 2.16853 D41 -2.01227 0.00000 0.00006 -0.00001 0.00005 -2.01222 D42 0.01932 0.00000 0.00006 0.00000 0.00006 0.01938 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-2.374958D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542978 -0.120255 -0.252692 2 1 0 -1.579667 -0.235227 -1.337895 3 6 0 -0.732184 1.042526 0.251250 4 1 0 -0.746102 1.054728 1.349244 5 1 0 -1.200591 1.982401 -0.077496 6 6 0 -2.200262 -0.992271 0.511944 7 1 0 -2.775207 -1.809896 0.085285 8 1 0 -2.189376 -0.921939 1.598066 9 6 0 1.542978 -0.120252 0.252692 10 1 0 1.579668 -0.235224 1.337895 11 6 0 2.200263 -0.992267 -0.511944 12 1 0 2.189377 -0.921936 -1.598066 13 1 0 2.775210 -1.809892 -0.085285 14 6 0 0.732182 1.042527 -0.251249 15 1 0 1.200588 1.982403 0.077497 16 1 0 0.746100 1.054730 -1.349244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091893 0.000000 3 C 1.504461 2.208226 0.000000 4 H 2.140513 3.095082 1.098151 0.000000 5 H 2.137541 2.578794 1.100383 1.761455 0.000000 6 C 1.333080 2.092882 2.522620 2.646858 3.193032 7 H 2.118373 2.436050 3.512521 3.731077 4.109432 8 H 2.117979 3.076229 2.792212 2.460116 3.495768 9 C 3.127065 3.506294 2.555077 2.796943 3.472369 10 H 3.506294 4.140199 2.856239 2.659570 3.827667 11 C 3.852203 3.942484 3.649944 4.041693 4.539075 12 H 4.047616 3.839915 3.976757 4.605527 4.715844 13 H 4.640004 4.797244 4.533360 4.760626 5.494410 14 C 2.555077 2.856239 1.548184 2.178773 2.156192 15 H 3.472369 3.827667 2.156192 2.503502 2.406176 16 H 2.796943 2.659569 2.178773 3.083586 2.503502 6 7 8 9 10 6 C 0.000000 7 H 1.086789 0.000000 8 H 1.088452 1.849371 0.000000 9 C 3.852204 4.640005 4.047617 0.000000 10 H 3.942485 4.797245 3.839917 1.091893 0.000000 11 C 4.518071 5.077450 4.870937 1.333080 2.092882 12 H 4.870936 5.316882 5.421139 2.117979 3.076229 13 H 5.077451 5.553037 5.316883 2.118373 2.436050 14 C 3.649945 4.533360 3.976758 1.504461 2.208226 15 H 4.539076 5.494410 4.715845 2.137541 2.578794 16 H 4.041693 4.760626 4.605527 2.140513 3.095082 11 12 13 14 15 11 C 0.000000 12 H 1.088452 0.000000 13 H 1.086789 1.849371 0.000000 14 C 2.522620 2.792212 3.512521 0.000000 15 H 3.193032 3.495769 4.109432 1.100383 0.000000 16 H 2.646858 2.460115 3.731077 1.098151 1.761455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491467 0.105040 -0.469212 2 1 0 1.373701 0.220013 -1.548630 3 6 0 0.760439 -1.057740 0.144744 4 1 0 0.930115 -1.069942 1.229639 5 1 0 1.177423 -1.997615 -0.247178 6 6 0 2.250660 0.977056 0.194352 7 1 0 2.759201 1.794681 -0.309619 8 1 0 2.394098 0.906724 1.271016 9 6 0 -1.491467 0.105040 0.469212 10 1 0 -1.373702 0.220012 1.548630 11 6 0 -2.250660 0.977056 -0.194352 12 1 0 -2.394097 0.906725 -1.271016 13 1 0 -2.759201 1.794681 0.309619 14 6 0 -0.760439 -1.057740 -0.144745 15 1 0 -1.177423 -1.997615 0.247177 16 1 0 -0.930115 -1.069942 -1.229639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8252938 2.0864030 1.7265059 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6390143660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610701632 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001054 -0.000001213 -0.000000177 2 1 0.000000071 0.000000093 0.000000201 3 6 0.000000529 0.000001068 0.000000782 4 1 0.000000083 -0.000000086 -0.000000188 5 1 0.000000333 -0.000000136 0.000000168 6 6 0.000000034 0.000000336 0.000000031 7 1 0.000000184 0.000000000 0.000000399 8 1 0.000000223 -0.000000063 0.000000218 9 6 0.000001052 -0.000001213 0.000000177 10 1 -0.000000072 0.000000092 -0.000000201 11 6 -0.000000033 0.000000337 -0.000000032 12 1 -0.000000221 -0.000000063 -0.000000218 13 1 -0.000000186 0.000000000 -0.000000398 14 6 -0.000000528 0.000001069 -0.000000782 15 1 -0.000000333 -0.000000136 -0.000000168 16 1 -0.000000083 -0.000000086 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001055 RMS 0.000000195 Search for a local minimum. Step number 35 out of a maximum of 98 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 27 28 29 30 31 32 33 34 35 DE= -1.63D-10 DEPred=-2.37D-10 R= 6.88D-01 Trust test= 6.88D-01 RLast= 2.66D-04 DXMaxT set to 2.96D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00168 0.00847 0.01225 0.02231 Eigenvalues --- 0.02302 0.02459 0.03000 0.03055 0.03326 Eigenvalues --- 0.03514 0.05030 0.05196 0.05570 0.06221 Eigenvalues --- 0.07273 0.08468 0.09259 0.09318 0.10085 Eigenvalues --- 0.11158 0.11463 0.13335 0.14498 0.15801 Eigenvalues --- 0.16000 0.21860 0.22024 0.34564 0.36310 Eigenvalues --- 0.36482 0.36485 0.36498 0.36556 0.36692 Eigenvalues --- 0.36697 0.36700 0.36793 0.40095 0.44774 Eigenvalues --- 0.47454 0.58200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.20251178D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.02653 -0.02015 -0.01101 0.00646 -0.00183 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R2 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R3 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R4 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.92564 0.00000 0.00000 0.00000 0.00000 2.92564 R7 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 8.53792 0.00000 0.00001 -0.00001 0.00000 8.53791 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R12 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R16 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 2.01795 0.00000 0.00000 0.00000 0.00000 2.01795 A2 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A3 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A4 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A5 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A6 1.98344 0.00000 0.00000 0.00000 0.00000 1.98344 A7 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 A8 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A9 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A10 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A11 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A12 0.91446 0.00000 0.00000 0.00000 0.00000 0.91446 A13 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A14 2.01119 0.00000 0.00000 0.00000 0.00000 2.01119 A15 1.78892 0.00000 0.00000 0.00000 0.00000 1.78892 A16 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A17 2.01795 0.00000 0.00000 0.00000 0.00000 2.01795 A18 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A19 0.91446 0.00000 0.00000 0.00000 0.00000 0.91446 A20 1.78892 0.00000 0.00000 0.00000 0.00000 1.78892 A21 2.01119 0.00000 0.00000 0.00000 0.00000 2.01119 A22 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A23 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A24 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A25 1.98344 0.00000 0.00000 0.00000 0.00000 1.98344 A26 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A27 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A28 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A29 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A30 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 D1 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12315 D2 1.12843 0.00000 0.00000 0.00000 0.00000 1.12844 D3 -0.97400 0.00000 0.00000 0.00000 0.00000 -0.97399 D4 0.01938 0.00000 0.00000 0.00000 0.00000 0.01938 D5 -2.01222 0.00000 0.00000 0.00000 0.00000 -2.01222 D6 2.16853 0.00000 0.00000 0.00000 0.00000 2.16853 D7 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D8 3.13613 0.00000 0.00000 0.00000 0.00000 3.13612 D9 1.72030 0.00000 0.00000 0.00000 0.00000 1.72030 D10 3.13460 0.00000 0.00000 0.00000 0.00000 3.13461 D11 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D12 -1.42226 0.00000 0.00000 0.00000 0.00000 -1.42226 D13 -1.13330 0.00000 0.00000 0.00000 0.00000 -1.13330 D14 3.03265 0.00000 0.00000 0.00000 0.00000 3.03265 D15 1.01595 0.00000 0.00000 0.00000 0.00000 1.01595 D16 1.01595 0.00000 0.00000 0.00000 0.00000 1.01595 D17 -1.10129 0.00000 0.00000 0.00000 0.00000 -1.10129 D18 -3.11799 0.00000 0.00000 0.00000 0.00000 -3.11799 D19 3.03265 0.00000 0.00000 0.00000 0.00000 3.03265 D20 0.91542 0.00000 0.00000 0.00000 0.00000 0.91541 D21 -1.10129 0.00000 0.00000 0.00000 0.00000 -1.10129 D22 1.19877 0.00000 0.00000 0.00000 0.00000 1.19877 D23 -0.90518 0.00000 0.00000 0.00000 0.00000 -0.90518 D24 -3.13086 0.00000 0.00000 0.00000 0.00000 -3.13086 D25 -3.13086 0.00000 0.00000 0.00000 0.00000 -3.13086 D26 1.04837 0.00000 0.00000 0.00000 0.00001 1.04838 D27 -1.17731 0.00000 0.00000 0.00000 0.00001 -1.17730 D28 -0.90518 0.00000 0.00000 0.00000 0.00000 -0.90518 D29 -3.00913 0.00000 0.00001 0.00000 0.00000 -3.00912 D30 1.04838 0.00000 0.00000 0.00000 0.00001 1.04838 D31 1.72031 0.00000 0.00000 0.00000 0.00000 1.72030 D32 3.13613 0.00000 0.00000 0.00000 0.00000 3.13612 D33 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D34 -1.42226 0.00000 0.00000 0.00000 0.00000 -1.42226 D35 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D36 3.13460 0.00000 0.00000 0.00000 0.00000 3.13461 D37 -0.97400 0.00000 0.00000 0.00000 0.00000 -0.97400 D38 1.12843 0.00000 0.00000 0.00000 0.00000 1.12844 D39 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12315 D40 2.16853 0.00000 0.00000 0.00000 0.00000 2.16853 D41 -2.01222 0.00000 0.00000 0.00000 0.00000 -2.01222 D42 0.01938 0.00000 0.00000 0.00000 0.00000 0.01938 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-7.875807D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5045 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3331 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0982 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1004 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5482 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(6,11) 4.5181 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3331 -DE/DX = 0.0 ! ! R12 R(9,14) 1.5045 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.6202 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.988 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.3918 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6744 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.3094 -DE/DX = 0.0 ! ! A6 A(1,3,14) 113.6426 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4888 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.6647 -DE/DX = 0.0 ! ! A9 A(5,3,14) 107.798 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8561 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.679 -DE/DX = 0.0 ! ! A12 A(1,6,11) 52.3949 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.465 -DE/DX = 0.0 ! ! A14 A(7,6,11) 115.2329 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.4974 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.988 -DE/DX = 0.0 ! ! A17 A(10,9,14) 115.6202 -DE/DX = 0.0 ! ! A18 A(11,9,14) 125.3918 -DE/DX = 0.0 ! ! A19 A(6,11,9) 52.3949 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.4973 -DE/DX = 0.0 ! ! A21 A(6,11,13) 115.2329 -DE/DX = 0.0 ! ! A22 A(9,11,12) 121.679 -DE/DX = 0.0 ! ! A23 A(9,11,13) 121.8561 -DE/DX = 0.0 ! ! A24 A(12,11,13) 116.465 -DE/DX = 0.0 ! ! A25 A(3,14,9) 113.6426 -DE/DX = 0.0 ! ! A26 A(3,14,15) 107.798 -DE/DX = 0.0 ! ! A27 A(3,14,16) 109.6647 -DE/DX = 0.0 ! ! A28 A(9,14,15) 109.3094 -DE/DX = 0.0 ! ! A29 A(9,14,16) 109.6744 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.4888 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -178.9433 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.6545 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -55.806 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 1.1105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -115.2916 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 124.2479 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.345 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.6868 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 98.5662 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 179.5995 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -0.3687 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -81.4893 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -64.9332 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 173.7581 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 58.2095 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 58.2095 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -63.0992 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -178.6478 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 173.7581 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 52.4495 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -63.0992 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 68.6842 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -51.863 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -179.3853 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -179.3853 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 60.0674 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -67.4548 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -51.863 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -172.4103 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 60.0675 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 98.5662 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 179.6868 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -0.345 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -81.4893 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -0.3687 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 179.5995 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -55.806 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 64.6545 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -178.9434 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 124.2478 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -115.2917 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 1.1105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542978 -0.120255 -0.252692 2 1 0 -1.579667 -0.235227 -1.337895 3 6 0 -0.732184 1.042526 0.251250 4 1 0 -0.746102 1.054728 1.349244 5 1 0 -1.200591 1.982401 -0.077496 6 6 0 -2.200262 -0.992271 0.511944 7 1 0 -2.775207 -1.809896 0.085285 8 1 0 -2.189376 -0.921939 1.598066 9 6 0 1.542978 -0.120252 0.252692 10 1 0 1.579668 -0.235224 1.337895 11 6 0 2.200263 -0.992267 -0.511944 12 1 0 2.189377 -0.921936 -1.598066 13 1 0 2.775210 -1.809892 -0.085285 14 6 0 0.732182 1.042527 -0.251249 15 1 0 1.200588 1.982403 0.077497 16 1 0 0.746100 1.054730 -1.349244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091893 0.000000 3 C 1.504461 2.208226 0.000000 4 H 2.140513 3.095082 1.098151 0.000000 5 H 2.137541 2.578794 1.100383 1.761455 0.000000 6 C 1.333080 2.092882 2.522620 2.646858 3.193032 7 H 2.118373 2.436050 3.512521 3.731077 4.109432 8 H 2.117979 3.076229 2.792212 2.460116 3.495768 9 C 3.127065 3.506294 2.555077 2.796943 3.472369 10 H 3.506294 4.140199 2.856239 2.659570 3.827667 11 C 3.852203 3.942484 3.649944 4.041693 4.539075 12 H 4.047616 3.839915 3.976757 4.605527 4.715844 13 H 4.640004 4.797244 4.533360 4.760626 5.494410 14 C 2.555077 2.856239 1.548184 2.178773 2.156192 15 H 3.472369 3.827667 2.156192 2.503502 2.406176 16 H 2.796943 2.659569 2.178773 3.083586 2.503502 6 7 8 9 10 6 C 0.000000 7 H 1.086789 0.000000 8 H 1.088452 1.849371 0.000000 9 C 3.852204 4.640005 4.047617 0.000000 10 H 3.942485 4.797245 3.839917 1.091893 0.000000 11 C 4.518071 5.077450 4.870937 1.333080 2.092882 12 H 4.870936 5.316882 5.421139 2.117979 3.076229 13 H 5.077451 5.553037 5.316883 2.118373 2.436050 14 C 3.649945 4.533360 3.976758 1.504461 2.208226 15 H 4.539076 5.494410 4.715845 2.137541 2.578794 16 H 4.041693 4.760626 4.605527 2.140513 3.095082 11 12 13 14 15 11 C 0.000000 12 H 1.088452 0.000000 13 H 1.086789 1.849371 0.000000 14 C 2.522620 2.792212 3.512521 0.000000 15 H 3.193032 3.495769 4.109432 1.100383 0.000000 16 H 2.646858 2.460115 3.731077 1.098151 1.761455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491467 0.105040 -0.469212 2 1 0 1.373701 0.220013 -1.548630 3 6 0 0.760439 -1.057740 0.144744 4 1 0 0.930115 -1.069942 1.229639 5 1 0 1.177423 -1.997615 -0.247178 6 6 0 2.250660 0.977056 0.194352 7 1 0 2.759201 1.794681 -0.309619 8 1 0 2.394098 0.906724 1.271016 9 6 0 -1.491467 0.105040 0.469212 10 1 0 -1.373702 0.220012 1.548630 11 6 0 -2.250660 0.977056 -0.194352 12 1 0 -2.394097 0.906725 -1.271016 13 1 0 -2.759201 1.794681 0.309619 14 6 0 -0.760439 -1.057740 -0.144745 15 1 0 -1.177423 -1.997615 0.247177 16 1 0 -0.930115 -1.069942 -1.229639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8252938 2.0864030 1.7265059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54873 -0.46608 -0.45444 -0.42901 Alpha occ. eigenvalues -- -0.42860 -0.39370 -0.36682 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25124 -0.24812 Alpha virt. eigenvalues -- 0.02489 0.02687 0.11236 0.11334 0.12986 Alpha virt. eigenvalues -- 0.14316 0.15284 0.17488 0.17984 0.18979 Alpha virt. eigenvalues -- 0.19556 0.19995 0.23968 0.29270 0.31377 Alpha virt. eigenvalues -- 0.36531 0.38770 0.48945 0.49550 0.51485 Alpha virt. eigenvalues -- 0.53733 0.53897 0.58333 0.62161 0.63043 Alpha virt. eigenvalues -- 0.65141 0.66095 0.68130 0.68241 0.71041 Alpha virt. eigenvalues -- 0.75279 0.77498 0.80877 0.85471 0.85725 Alpha virt. eigenvalues -- 0.85976 0.87874 0.89510 0.91412 0.92694 Alpha virt. eigenvalues -- 0.93918 0.95243 0.98146 0.98457 1.10935 Alpha virt. eigenvalues -- 1.12492 1.16420 1.24006 1.33575 1.34262 Alpha virt. eigenvalues -- 1.38526 1.48510 1.49226 1.61321 1.62603 Alpha virt. eigenvalues -- 1.66848 1.71056 1.75785 1.86736 1.88737 Alpha virt. eigenvalues -- 1.89331 1.95106 1.98668 1.98686 2.02344 Alpha virt. eigenvalues -- 2.12204 2.16629 2.20096 2.22310 2.25634 Alpha virt. eigenvalues -- 2.32557 2.36186 2.44867 2.46309 2.50951 Alpha virt. eigenvalues -- 2.59541 2.60956 2.76738 2.80210 2.87483 Alpha virt. eigenvalues -- 2.89969 4.08546 4.14664 4.18871 4.35811 Alpha virt. eigenvalues -- 4.38743 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751772 0.367088 0.398227 -0.039813 -0.035531 0.686442 2 H 0.367088 0.613468 -0.059285 0.005467 -0.001347 -0.046710 3 C 0.398227 -0.059285 5.065674 0.367778 0.361450 -0.032954 4 H -0.039813 0.005467 0.367778 0.598442 -0.034722 -0.006553 5 H -0.035531 -0.001347 0.361450 -0.034722 0.603560 0.000282 6 C 0.686442 -0.046710 -0.032954 -0.006553 0.000282 5.006077 7 H -0.023791 -0.008364 0.005052 0.000050 -0.000210 0.364661 8 H -0.035088 0.006194 -0.012902 0.007159 0.000180 0.368448 9 C 0.002750 -0.000465 -0.046720 -0.005604 0.004963 0.001437 10 H -0.000465 0.000040 -0.001747 0.003996 -0.000054 0.000219 11 C 0.001437 0.000219 -0.000638 0.000154 -0.000106 -0.000159 12 H -0.000008 0.000017 0.000213 0.000015 -0.000007 0.000006 13 H -0.000024 0.000001 -0.000135 0.000004 0.000003 0.000010 14 C -0.046720 -0.001747 0.338085 -0.037219 -0.037184 -0.000638 15 H 0.004963 -0.000054 -0.037184 -0.002658 -0.003256 -0.000106 16 H -0.005604 0.003996 -0.037219 0.005248 -0.002658 0.000154 7 8 9 10 11 12 1 C -0.023791 -0.035088 0.002750 -0.000465 0.001437 -0.000008 2 H -0.008364 0.006194 -0.000465 0.000040 0.000219 0.000017 3 C 0.005052 -0.012902 -0.046720 -0.001747 -0.000638 0.000213 4 H 0.000050 0.007159 -0.005604 0.003996 0.000154 0.000015 5 H -0.000210 0.000180 0.004963 -0.000054 -0.000106 -0.000007 6 C 0.364661 0.368448 0.001437 0.000219 -0.000159 0.000006 7 H 0.569669 -0.044171 -0.000024 0.000001 0.000010 0.000000 8 H -0.044171 0.577619 -0.000008 0.000017 0.000006 0.000000 9 C -0.000024 -0.000008 4.751772 0.367088 0.686442 -0.035088 10 H 0.000001 0.000017 0.367088 0.613468 -0.046710 0.006194 11 C 0.000010 0.000006 0.686442 -0.046710 5.006077 0.368448 12 H 0.000000 0.000000 -0.035088 0.006194 0.368448 0.577619 13 H 0.000000 0.000000 -0.023791 -0.008364 0.364661 -0.044171 14 C -0.000135 0.000213 0.398227 -0.059285 -0.032954 -0.012902 15 H 0.000003 -0.000007 -0.035531 -0.001347 0.000282 0.000180 16 H 0.000004 0.000015 -0.039813 0.005467 -0.006553 0.007159 13 14 15 16 1 C -0.000024 -0.046720 0.004963 -0.005604 2 H 0.000001 -0.001747 -0.000054 0.003996 3 C -0.000135 0.338085 -0.037184 -0.037219 4 H 0.000004 -0.037219 -0.002658 0.005248 5 H 0.000003 -0.037184 -0.003256 -0.002658 6 C 0.000010 -0.000638 -0.000106 0.000154 7 H 0.000000 -0.000135 0.000003 0.000004 8 H 0.000000 0.000213 -0.000007 0.000015 9 C -0.023791 0.398227 -0.035531 -0.039813 10 H -0.008364 -0.059285 -0.001347 0.005467 11 C 0.364661 -0.032954 0.000282 -0.006553 12 H -0.044171 -0.012902 0.000180 0.007159 13 H 0.569669 0.005052 -0.000210 0.000050 14 C 0.005052 5.065674 0.361450 0.367778 15 H -0.000210 0.361450 0.603560 -0.034722 16 H 0.000050 0.367778 -0.034722 0.598442 Mulliken charges: 1 1 C -0.025635 2 H 0.121482 3 C -0.307696 4 H 0.138256 5 H 0.144638 6 C -0.340616 7 H 0.137245 8 H 0.132326 9 C -0.025635 10 H 0.121482 11 C -0.340616 12 H 0.132326 13 H 0.137245 14 C -0.307696 15 H 0.144638 16 H 0.138256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095847 3 C -0.024802 6 C -0.071044 9 C 0.095847 11 C -0.071044 14 C -0.024802 Electronic spatial extent (au): = 754.4752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4393 Z= 0.0000 Tot= 0.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4146 YY= -37.5877 ZZ= -35.8820 XY= 0.0000 XZ= 0.3488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4531 YY= 0.3737 ZZ= 2.0794 XY= 0.0000 XZ= 0.3488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6946 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.9494 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6327 YYZ= 0.0000 XYZ= -0.5264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.0702 YYYY= -247.2534 ZZZZ= -99.6257 XXXY= 0.0000 XXXZ= 5.1527 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0786 ZZZY= 0.0000 XXYY= -141.9538 XXZZ= -125.4543 YYZZ= -59.5000 XXYZ= 0.0000 YYXZ= -3.9785 ZZXY= 0.0000 N-N= 2.166390143660D+02 E-N=-9.753083714357D+02 KE= 2.322192489816D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H10|OC113|11-Mar -2016|0||# opt=tight freq b3lyp/6-31g(d) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-1.5429779295,-0.1202547408,- 0.2526917147|H,-1.579667111,-0.2352272264,-1.3378947507|C,-0.732183879 6,1.0425261392,0.2512495092|H,-0.7461017087,1.0547284332,1.349244119|H ,-1.2005912236,1.9824008079,-0.0774962974|C,-2.2002620635,-0.992270789 ,0.5119438643|H,-2.7752069582,-1.8098962489,0.0852846462|H,-2.18937641 86,-0.9219390451,1.5980662746|C,1.5429781019,-0.1202521355,0.252691731 9|H,1.5796679709,-0.2352243839,1.3378947692|C,2.2002631748,-0.99226731 86,-0.5119440266|H,2.18937687,-0.9219357519,-1.598066442|H,2.775209525 9,-1.8098918426,-0.0852849783|C,0.7321820431,1.0425274142,-0.251249326 7|H,1.2005877949,1.9824028464,0.0774965588|H,0.7460998112,1.0547298417 ,-1.3492439368||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6107016|RMS D=8.606e-009|RMSF=4.706e-007|Dipole=-0.0000001,0.172853,0.|Quadrupole= -1.8288148,0.2778365,1.5509783,-0.0000017,0.2247351,0.0000008|PG=C01 [ X(C6H10)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 13 minutes 12.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 08:30:51 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5429779295,-0.1202547408,-0.2526917147 H,0,-1.579667111,-0.2352272264,-1.3378947507 C,0,-0.7321838796,1.0425261392,0.2512495092 H,0,-0.7461017087,1.0547284332,1.349244119 H,0,-1.2005912236,1.9824008079,-0.0774962974 C,0,-2.2002620635,-0.992270789,0.5119438643 H,0,-2.7752069582,-1.8098962489,0.0852846462 H,0,-2.1893764186,-0.9219390451,1.5980662746 C,0,1.5429781019,-0.1202521355,0.2526917319 H,0,1.5796679709,-0.2352243839,1.3378947692 C,0,2.2002631748,-0.9922673186,-0.5119440266 H,0,2.18937687,-0.9219357519,-1.598066442 H,0,2.7752095259,-1.8098918426,-0.0852849783 C,0,0.7321820431,1.0425274142,-0.2512493267 H,0,1.2005877949,1.9824028464,0.0774965588 H,0,0.7460998112,1.0547298417,-1.3492439368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5045 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3331 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1004 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.5482 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(6,11) 4.5181 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3331 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.5045 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.6202 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.988 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.3918 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.6744 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.3094 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 113.6426 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.4888 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 109.6647 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 107.798 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.8561 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.679 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 52.3949 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 116.465 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 115.2329 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.4974 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.988 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 115.6202 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 125.3918 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 52.3949 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.4973 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 115.2329 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.679 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.8561 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 116.465 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 113.6426 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 107.798 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 109.6647 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 109.3094 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 109.6744 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.4888 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -178.9433 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 64.6545 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -55.806 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 1.1105 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -115.2916 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 124.2479 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.345 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.6868 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 98.5662 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 179.5995 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.3687 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -81.4893 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -64.9332 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 173.7581 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 58.2095 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 58.2095 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -63.0992 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -178.6478 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 173.7581 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 52.4495 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -63.0992 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 68.6842 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -51.863 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -179.3853 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -179.3853 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 60.0674 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -67.4548 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -51.863 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -172.4103 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 60.0675 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 98.5662 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 179.6868 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -0.345 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -81.4893 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -0.3687 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 179.5995 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -55.806 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 64.6545 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -178.9434 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 124.2478 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -115.2917 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 1.1105 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542978 -0.120255 -0.252692 2 1 0 -1.579667 -0.235227 -1.337895 3 6 0 -0.732184 1.042526 0.251250 4 1 0 -0.746102 1.054728 1.349244 5 1 0 -1.200591 1.982401 -0.077496 6 6 0 -2.200262 -0.992271 0.511944 7 1 0 -2.775207 -1.809896 0.085285 8 1 0 -2.189376 -0.921939 1.598066 9 6 0 1.542978 -0.120252 0.252692 10 1 0 1.579668 -0.235224 1.337895 11 6 0 2.200263 -0.992267 -0.511944 12 1 0 2.189377 -0.921936 -1.598066 13 1 0 2.775210 -1.809892 -0.085285 14 6 0 0.732182 1.042527 -0.251249 15 1 0 1.200588 1.982403 0.077497 16 1 0 0.746100 1.054730 -1.349244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091893 0.000000 3 C 1.504461 2.208226 0.000000 4 H 2.140513 3.095082 1.098151 0.000000 5 H 2.137541 2.578794 1.100383 1.761455 0.000000 6 C 1.333080 2.092882 2.522620 2.646858 3.193032 7 H 2.118373 2.436050 3.512521 3.731077 4.109432 8 H 2.117979 3.076229 2.792212 2.460116 3.495768 9 C 3.127065 3.506294 2.555077 2.796943 3.472369 10 H 3.506294 4.140199 2.856239 2.659570 3.827667 11 C 3.852203 3.942484 3.649944 4.041693 4.539075 12 H 4.047616 3.839915 3.976757 4.605527 4.715844 13 H 4.640004 4.797244 4.533360 4.760626 5.494410 14 C 2.555077 2.856239 1.548184 2.178773 2.156192 15 H 3.472369 3.827667 2.156192 2.503502 2.406176 16 H 2.796943 2.659569 2.178773 3.083586 2.503502 6 7 8 9 10 6 C 0.000000 7 H 1.086789 0.000000 8 H 1.088452 1.849371 0.000000 9 C 3.852204 4.640005 4.047617 0.000000 10 H 3.942485 4.797245 3.839917 1.091893 0.000000 11 C 4.518071 5.077450 4.870937 1.333080 2.092882 12 H 4.870936 5.316882 5.421139 2.117979 3.076229 13 H 5.077451 5.553037 5.316883 2.118373 2.436050 14 C 3.649945 4.533360 3.976758 1.504461 2.208226 15 H 4.539076 5.494410 4.715845 2.137541 2.578794 16 H 4.041693 4.760626 4.605527 2.140513 3.095082 11 12 13 14 15 11 C 0.000000 12 H 1.088452 0.000000 13 H 1.086789 1.849371 0.000000 14 C 2.522620 2.792212 3.512521 0.000000 15 H 3.193032 3.495769 4.109432 1.100383 0.000000 16 H 2.646858 2.460115 3.731077 1.098151 1.761455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491467 0.105040 -0.469212 2 1 0 1.373701 0.220013 -1.548630 3 6 0 0.760439 -1.057740 0.144744 4 1 0 0.930115 -1.069942 1.229639 5 1 0 1.177423 -1.997615 -0.247178 6 6 0 2.250660 0.977056 0.194352 7 1 0 2.759201 1.794681 -0.309619 8 1 0 2.394098 0.906724 1.271016 9 6 0 -1.491467 0.105040 0.469212 10 1 0 -1.373702 0.220012 1.548630 11 6 0 -2.250660 0.977056 -0.194352 12 1 0 -2.394097 0.906725 -1.271016 13 1 0 -2.759201 1.794681 0.309619 14 6 0 -0.760439 -1.057740 -0.144745 15 1 0 -1.177423 -1.997615 0.247177 16 1 0 -0.930115 -1.069942 -1.229639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8252938 2.0864030 1.7265059 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6390143660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.72D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\boat+chair\tsguess redcoord dft 631d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.610701632 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.38D+01 4.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D+00 6.67D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.32D-02 3.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.64D-05 8.21D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-08 2.00D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54873 -0.46608 -0.45444 -0.42901 Alpha occ. eigenvalues -- -0.42860 -0.39370 -0.36682 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25124 -0.24812 Alpha virt. eigenvalues -- 0.02489 0.02687 0.11236 0.11334 0.12986 Alpha virt. eigenvalues -- 0.14316 0.15284 0.17488 0.17984 0.18979 Alpha virt. eigenvalues -- 0.19556 0.19995 0.23968 0.29270 0.31377 Alpha virt. eigenvalues -- 0.36531 0.38770 0.48945 0.49550 0.51485 Alpha virt. eigenvalues -- 0.53733 0.53897 0.58333 0.62161 0.63043 Alpha virt. eigenvalues -- 0.65141 0.66095 0.68130 0.68241 0.71041 Alpha virt. eigenvalues -- 0.75279 0.77498 0.80877 0.85471 0.85725 Alpha virt. eigenvalues -- 0.85976 0.87874 0.89510 0.91412 0.92694 Alpha virt. eigenvalues -- 0.93918 0.95243 0.98146 0.98457 1.10935 Alpha virt. eigenvalues -- 1.12492 1.16420 1.24006 1.33575 1.34262 Alpha virt. eigenvalues -- 1.38526 1.48510 1.49226 1.61321 1.62603 Alpha virt. eigenvalues -- 1.66848 1.71056 1.75785 1.86736 1.88737 Alpha virt. eigenvalues -- 1.89331 1.95106 1.98668 1.98686 2.02344 Alpha virt. eigenvalues -- 2.12204 2.16629 2.20096 2.22310 2.25634 Alpha virt. eigenvalues -- 2.32557 2.36186 2.44867 2.46309 2.50951 Alpha virt. eigenvalues -- 2.59541 2.60956 2.76738 2.80210 2.87483 Alpha virt. eigenvalues -- 2.89969 4.08546 4.14664 4.18871 4.35811 Alpha virt. eigenvalues -- 4.38743 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751770 0.367088 0.398227 -0.039813 -0.035531 0.686442 2 H 0.367088 0.613468 -0.059285 0.005467 -0.001347 -0.046710 3 C 0.398227 -0.059285 5.065673 0.367778 0.361450 -0.032954 4 H -0.039813 0.005467 0.367778 0.598443 -0.034722 -0.006553 5 H -0.035531 -0.001347 0.361450 -0.034722 0.603560 0.000282 6 C 0.686442 -0.046710 -0.032954 -0.006553 0.000282 5.006079 7 H -0.023791 -0.008364 0.005052 0.000050 -0.000210 0.364661 8 H -0.035088 0.006194 -0.012902 0.007159 0.000180 0.368447 9 C 0.002750 -0.000465 -0.046720 -0.005604 0.004963 0.001437 10 H -0.000465 0.000040 -0.001747 0.003996 -0.000054 0.000219 11 C 0.001437 0.000219 -0.000638 0.000154 -0.000106 -0.000159 12 H -0.000008 0.000017 0.000213 0.000015 -0.000007 0.000006 13 H -0.000024 0.000001 -0.000135 0.000004 0.000003 0.000010 14 C -0.046720 -0.001747 0.338085 -0.037219 -0.037184 -0.000638 15 H 0.004963 -0.000054 -0.037184 -0.002658 -0.003256 -0.000106 16 H -0.005604 0.003996 -0.037219 0.005248 -0.002658 0.000154 7 8 9 10 11 12 1 C -0.023791 -0.035088 0.002750 -0.000465 0.001437 -0.000008 2 H -0.008364 0.006194 -0.000465 0.000040 0.000219 0.000017 3 C 0.005052 -0.012902 -0.046720 -0.001747 -0.000638 0.000213 4 H 0.000050 0.007159 -0.005604 0.003996 0.000154 0.000015 5 H -0.000210 0.000180 0.004963 -0.000054 -0.000106 -0.000007 6 C 0.364661 0.368447 0.001437 0.000219 -0.000159 0.000006 7 H 0.569669 -0.044171 -0.000024 0.000001 0.000010 0.000000 8 H -0.044171 0.577619 -0.000008 0.000017 0.000006 0.000000 9 C -0.000024 -0.000008 4.751770 0.367088 0.686442 -0.035088 10 H 0.000001 0.000017 0.367088 0.613468 -0.046710 0.006194 11 C 0.000010 0.000006 0.686442 -0.046710 5.006079 0.368447 12 H 0.000000 0.000000 -0.035088 0.006194 0.368447 0.577619 13 H 0.000000 0.000000 -0.023791 -0.008364 0.364661 -0.044171 14 C -0.000135 0.000213 0.398227 -0.059285 -0.032954 -0.012902 15 H 0.000003 -0.000007 -0.035531 -0.001347 0.000282 0.000180 16 H 0.000004 0.000015 -0.039813 0.005467 -0.006553 0.007159 13 14 15 16 1 C -0.000024 -0.046720 0.004963 -0.005604 2 H 0.000001 -0.001747 -0.000054 0.003996 3 C -0.000135 0.338085 -0.037184 -0.037219 4 H 0.000004 -0.037219 -0.002658 0.005248 5 H 0.000003 -0.037184 -0.003256 -0.002658 6 C 0.000010 -0.000638 -0.000106 0.000154 7 H 0.000000 -0.000135 0.000003 0.000004 8 H 0.000000 0.000213 -0.000007 0.000015 9 C -0.023791 0.398227 -0.035531 -0.039813 10 H -0.008364 -0.059285 -0.001347 0.005467 11 C 0.364661 -0.032954 0.000282 -0.006553 12 H -0.044171 -0.012902 0.000180 0.007159 13 H 0.569669 0.005052 -0.000210 0.000050 14 C 0.005052 5.065673 0.361450 0.367778 15 H -0.000210 0.361450 0.603560 -0.034722 16 H 0.000050 0.367778 -0.034722 0.598443 Mulliken charges: 1 1 C -0.025634 2 H 0.121482 3 C -0.307696 4 H 0.138256 5 H 0.144637 6 C -0.340617 7 H 0.137245 8 H 0.132326 9 C -0.025634 10 H 0.121482 11 C -0.340617 12 H 0.132326 13 H 0.137245 14 C -0.307696 15 H 0.144637 16 H 0.138256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095848 3 C -0.024802 6 C -0.071046 9 C 0.095848 11 C -0.071046 14 C -0.024802 APT charges: 1 1 C 0.048645 2 H -0.010882 3 C 0.129597 4 H -0.041194 5 H -0.067283 6 C -0.093374 7 H 0.017716 8 H 0.016776 9 C 0.048645 10 H -0.010882 11 C -0.093374 12 H 0.016776 13 H 0.017716 14 C 0.129597 15 H -0.067283 16 H -0.041194 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037764 3 C 0.021119 6 C -0.058883 9 C 0.037764 11 C -0.058883 14 C 0.021119 Electronic spatial extent (au): = 754.4752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4394 Z= 0.0000 Tot= 0.4394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4146 YY= -37.5877 ZZ= -35.8820 XY= 0.0000 XZ= 0.3488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4532 YY= 0.3737 ZZ= 2.0795 XY= 0.0000 XZ= 0.3488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6946 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.9494 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6327 YYZ= 0.0000 XYZ= -0.5264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.0705 YYYY= -247.2534 ZZZZ= -99.6257 XXXY= 0.0000 XXXZ= 5.1527 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.0786 ZZZY= 0.0000 XXYY= -141.9538 XXZZ= -125.4543 YYZZ= -59.5000 XXYZ= 0.0000 YYXZ= -3.9785 ZZXY= 0.0000 N-N= 2.166390143660D+02 E-N=-9.753083646858D+02 KE= 2.322192482261D+02 Exact polarizability: 62.588 0.000 63.751 7.818 0.000 57.972 Approx polarizability: 78.082 0.000 92.243 15.958 0.000 87.433 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6779 -3.1623 -2.9700 -0.0003 0.0002 0.0007 Low frequencies --- 65.0852 100.8467 108.1131 Diagonal vibrational polarizability: 3.3614077 1.9372240 0.6984654 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 65.0850 100.8460 108.1129 Red. masses -- 2.6852 2.2060 2.0244 Frc consts -- 0.0067 0.0132 0.0139 IR Inten -- 0.0210 0.0298 0.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.12 -0.12 -0.02 0.12 -0.07 0.00 2 1 -0.16 0.24 0.07 0.37 -0.28 -0.07 0.28 -0.27 -0.04 3 6 0.00 0.05 -0.01 0.02 -0.07 -0.03 -0.02 0.07 0.10 4 1 0.03 0.00 -0.02 0.00 -0.07 -0.03 -0.15 0.22 0.12 5 1 -0.01 0.07 -0.06 -0.05 -0.10 -0.02 0.00 -0.01 0.29 6 6 0.23 -0.12 0.03 -0.13 0.03 0.05 0.09 0.01 -0.07 7 1 0.24 -0.11 0.06 -0.07 0.01 0.07 0.20 -0.12 -0.16 8 1 0.41 -0.29 -0.01 -0.39 0.19 0.10 -0.06 0.21 -0.04 9 6 -0.01 0.07 -0.03 0.12 0.12 -0.02 -0.12 -0.07 0.00 10 1 0.16 0.24 -0.07 0.37 0.28 -0.07 -0.28 -0.27 0.04 11 6 -0.23 -0.12 -0.03 -0.13 -0.03 0.05 -0.09 0.01 0.07 12 1 -0.41 -0.29 0.01 -0.39 -0.19 0.10 0.06 0.21 0.04 13 1 -0.24 -0.11 -0.06 -0.07 -0.01 0.07 -0.20 -0.12 0.16 14 6 0.00 0.05 0.01 0.02 0.07 -0.03 0.02 0.07 -0.10 15 1 0.01 0.07 0.06 -0.05 0.10 -0.02 0.00 -0.01 -0.29 16 1 -0.03 0.00 0.02 0.00 0.07 -0.03 0.15 0.22 -0.12 4 5 6 A A A Frequencies -- 264.2609 346.1627 422.9279 Red. masses -- 2.1319 1.7060 2.1040 Frc consts -- 0.0877 0.1204 0.2217 IR Inten -- 0.1329 1.9538 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.10 0.02 0.06 -0.06 0.07 -0.01 0.12 2 1 -0.36 0.04 0.13 0.27 -0.05 -0.10 0.07 -0.02 0.11 3 6 -0.03 -0.03 0.14 -0.07 0.13 -0.01 0.04 -0.10 -0.04 4 1 -0.21 0.07 0.16 -0.17 0.33 0.01 0.10 -0.37 -0.05 5 1 0.10 -0.03 0.27 0.07 0.10 0.21 -0.02 -0.02 -0.29 6 6 -0.01 0.02 -0.06 0.03 -0.02 0.04 0.08 0.11 -0.02 7 1 -0.17 0.04 -0.19 0.30 -0.14 0.12 -0.05 0.07 -0.23 8 1 0.26 0.03 -0.10 -0.24 0.02 0.08 0.21 0.31 -0.03 9 6 0.13 0.00 -0.10 0.02 -0.06 -0.06 -0.07 -0.01 -0.12 10 1 0.36 0.04 -0.13 0.27 0.05 -0.10 -0.07 -0.02 -0.11 11 6 0.01 0.02 0.06 0.03 0.02 0.04 -0.08 0.11 0.02 12 1 -0.26 0.03 0.10 -0.24 -0.02 0.08 -0.21 0.31 0.03 13 1 0.17 0.04 0.19 0.30 0.14 0.12 0.05 0.07 0.23 14 6 0.03 -0.03 -0.14 -0.07 -0.13 -0.01 -0.04 -0.10 0.04 15 1 -0.10 -0.03 -0.27 0.07 -0.10 0.21 0.02 -0.02 0.29 16 1 0.21 0.07 -0.16 -0.17 -0.33 0.01 -0.10 -0.37 0.05 7 8 9 A A A Frequencies -- 437.9981 624.0265 663.4697 Red. masses -- 1.9867 1.4737 1.4006 Frc consts -- 0.2246 0.3381 0.3633 IR Inten -- 0.0634 5.8450 8.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.11 0.12 -0.05 -0.04 0.09 -0.04 0.00 2 1 0.20 -0.10 0.08 -0.16 0.18 0.01 -0.08 0.18 0.04 3 6 -0.11 -0.01 -0.05 0.04 -0.01 0.01 -0.07 0.00 -0.04 4 1 -0.15 -0.23 -0.04 0.00 0.13 0.02 -0.29 0.22 0.00 5 1 -0.11 0.06 -0.21 -0.05 -0.11 0.16 -0.05 -0.12 0.26 6 6 0.08 0.09 -0.03 0.00 0.03 0.01 0.01 0.04 0.01 7 1 0.17 -0.10 -0.26 -0.37 0.33 0.13 -0.30 0.24 0.02 8 1 0.06 0.40 0.00 0.25 -0.21 -0.04 0.27 -0.06 -0.03 9 6 0.02 -0.02 0.11 -0.12 -0.05 0.04 0.09 0.04 0.00 10 1 0.20 0.10 0.08 0.16 0.18 -0.01 -0.08 -0.18 0.04 11 6 0.08 -0.09 -0.03 0.00 0.03 -0.01 0.01 -0.04 0.01 12 1 0.06 -0.40 0.00 -0.25 -0.21 0.04 0.27 0.06 -0.03 13 1 0.17 0.10 -0.26 0.37 0.33 -0.13 -0.30 -0.24 0.02 14 6 -0.11 0.01 -0.05 -0.04 -0.01 -0.01 -0.07 0.00 -0.04 15 1 -0.11 -0.06 -0.21 0.05 -0.11 -0.16 -0.05 0.12 0.26 16 1 -0.15 0.23 -0.04 0.00 0.13 -0.02 -0.29 -0.22 0.00 10 11 12 A A A Frequencies -- 834.0084 878.6567 936.5874 Red. masses -- 2.2816 1.7594 1.3426 Frc consts -- 0.9351 0.8003 0.6939 IR Inten -- 0.0858 1.0766 52.4809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.06 0.07 0.03 -0.08 -0.03 0.01 0.01 2 1 0.10 0.06 -0.08 -0.05 -0.01 -0.07 0.01 -0.01 0.00 3 6 0.09 -0.17 0.02 -0.09 0.00 0.10 0.00 0.02 0.00 4 1 -0.01 0.16 0.04 0.19 -0.25 0.05 0.01 0.00 0.00 5 1 0.39 -0.15 0.31 -0.31 0.02 -0.20 0.02 0.03 -0.02 6 6 0.05 0.06 0.00 0.04 0.06 -0.02 0.09 -0.08 -0.02 7 1 0.28 0.02 0.16 0.05 0.25 0.30 -0.42 0.28 0.05 8 1 -0.13 -0.03 0.02 -0.11 -0.22 -0.02 -0.37 0.29 0.07 9 6 0.01 0.10 0.06 0.07 -0.03 -0.08 -0.03 -0.01 0.01 10 1 -0.10 0.06 0.08 -0.05 0.01 -0.07 0.01 0.01 0.00 11 6 -0.05 0.06 0.00 0.04 -0.06 -0.02 0.09 0.08 -0.02 12 1 0.13 -0.03 -0.02 -0.11 0.22 -0.02 -0.37 -0.29 0.07 13 1 -0.28 0.02 -0.16 0.05 -0.25 0.30 -0.42 -0.28 0.05 14 6 -0.09 -0.17 -0.02 -0.09 0.00 0.10 0.00 -0.02 0.00 15 1 -0.39 -0.15 -0.31 -0.31 -0.02 -0.20 0.02 -0.03 -0.02 16 1 0.01 0.16 -0.04 0.19 0.25 0.05 0.01 0.00 0.00 13 14 15 A A A Frequencies -- 937.9082 949.5978 992.8038 Red. masses -- 1.3511 1.2889 1.8907 Frc consts -- 0.7003 0.6848 1.0980 IR Inten -- 21.2968 3.9338 1.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.02 0.00 -0.01 0.04 -0.07 0.01 2 1 0.00 0.04 0.01 -0.16 -0.23 -0.01 0.11 -0.06 0.01 3 6 0.00 0.00 -0.01 0.02 0.01 0.09 -0.02 0.17 0.01 4 1 0.00 0.04 -0.01 0.01 -0.32 0.09 0.25 -0.06 -0.04 5 1 -0.01 -0.02 0.02 -0.05 0.10 -0.20 0.02 0.30 -0.29 6 6 -0.10 0.07 0.02 0.00 0.04 -0.05 -0.05 -0.04 0.02 7 1 0.38 -0.31 -0.11 0.18 0.13 0.28 -0.29 -0.02 -0.17 8 1 0.41 -0.25 -0.07 -0.15 -0.31 -0.05 0.29 -0.04 -0.03 9 6 -0.03 -0.02 0.00 -0.02 0.00 0.01 0.04 0.07 0.01 10 1 0.00 0.04 -0.01 0.16 -0.23 0.01 0.11 0.06 0.01 11 6 0.10 0.07 -0.02 0.00 0.04 0.05 -0.05 0.04 0.02 12 1 -0.41 -0.25 0.07 0.15 -0.31 0.05 0.29 0.04 -0.03 13 1 -0.38 -0.31 0.11 -0.18 0.13 -0.28 -0.29 0.02 -0.17 14 6 0.00 0.00 0.01 -0.02 0.01 -0.09 -0.02 -0.17 0.01 15 1 0.01 -0.02 -0.02 0.05 0.10 0.20 0.02 -0.30 -0.29 16 1 0.00 0.04 0.01 -0.01 -0.32 -0.09 0.25 0.06 -0.04 16 17 18 A A A Frequencies -- 1033.1332 1033.3837 1043.4297 Red. masses -- 1.4808 1.1259 1.6434 Frc consts -- 0.9312 0.7084 1.0542 IR Inten -- 5.0195 8.9618 0.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 -0.05 0.03 0.03 0.03 -0.05 0.01 2 1 0.37 -0.33 -0.05 0.33 -0.41 -0.06 -0.40 0.21 0.09 3 6 0.12 0.04 0.03 0.01 -0.01 -0.01 0.14 0.05 0.04 4 1 0.17 0.05 0.02 -0.17 -0.04 0.02 0.27 0.03 0.02 5 1 0.21 0.12 -0.07 0.11 0.03 0.00 0.18 0.09 -0.04 6 6 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.01 7 1 -0.22 0.05 -0.06 -0.11 0.18 0.13 0.10 -0.19 -0.12 8 1 0.25 -0.14 -0.04 0.16 -0.28 -0.06 -0.21 0.20 0.05 9 6 0.05 0.02 -0.02 -0.05 -0.03 0.03 -0.03 -0.05 -0.01 10 1 -0.37 -0.33 0.05 0.33 0.41 -0.06 0.40 0.21 -0.09 11 6 0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.02 -0.03 -0.01 12 1 -0.25 -0.14 0.04 0.16 0.28 -0.06 0.21 0.20 -0.05 13 1 0.22 0.05 0.06 -0.11 -0.18 0.13 -0.10 -0.19 0.12 14 6 -0.12 0.04 -0.03 0.01 0.01 -0.01 -0.14 0.05 -0.04 15 1 -0.21 0.12 0.07 0.11 -0.03 0.00 -0.18 0.09 0.04 16 1 -0.17 0.05 -0.02 -0.17 0.04 0.02 -0.27 0.03 -0.02 19 20 21 A A A Frequencies -- 1062.1151 1203.7648 1252.1652 Red. masses -- 1.3216 2.1092 1.1763 Frc consts -- 0.8784 1.8008 1.0867 IR Inten -- 12.3637 0.0336 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.06 0.02 0.07 -0.13 -0.04 0.02 0.01 2 1 0.40 0.12 -0.10 0.18 0.26 -0.13 0.03 -0.05 0.00 3 6 -0.01 -0.06 0.03 -0.02 -0.03 0.15 0.07 0.00 0.02 4 1 0.26 0.11 -0.01 0.00 -0.36 0.14 0.17 0.07 0.00 5 1 -0.24 -0.17 0.06 -0.13 0.03 -0.12 -0.58 -0.32 0.11 6 6 0.00 -0.02 0.04 -0.02 -0.04 0.05 0.01 0.01 0.00 7 1 -0.14 -0.05 -0.16 -0.13 -0.13 -0.20 0.07 -0.01 0.03 8 1 0.25 0.15 0.02 0.17 0.22 0.04 -0.02 0.03 0.01 9 6 -0.03 -0.06 -0.06 -0.02 0.07 0.13 0.04 0.02 -0.01 10 1 0.40 -0.12 -0.10 -0.18 0.26 0.13 -0.03 -0.05 0.00 11 6 0.00 0.02 0.04 0.02 -0.04 -0.05 -0.01 0.01 0.00 12 1 0.25 -0.15 0.02 -0.17 0.22 -0.04 0.02 0.03 -0.01 13 1 -0.14 0.05 -0.16 0.13 -0.13 0.20 -0.07 -0.01 -0.03 14 6 -0.01 0.06 0.03 0.02 -0.03 -0.15 -0.07 0.00 -0.02 15 1 -0.24 0.17 0.06 0.13 0.03 0.12 0.58 -0.32 -0.11 16 1 0.26 -0.11 -0.01 0.00 -0.36 -0.14 -0.17 0.07 0.00 22 23 24 A A A Frequencies -- 1260.8569 1335.5477 1335.9676 Red. masses -- 1.3918 1.2064 1.2618 Frc consts -- 1.3036 1.2678 1.3269 IR Inten -- 2.6010 2.9853 0.1838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.09 0.01 -0.01 0.05 0.00 -0.01 0.06 2 1 0.01 -0.04 0.08 0.35 0.48 0.06 0.37 0.49 0.08 3 6 -0.02 0.01 -0.06 -0.02 -0.02 0.02 0.00 0.00 0.02 4 1 0.48 0.37 -0.13 -0.02 -0.08 0.03 0.06 0.00 0.01 5 1 -0.13 -0.09 0.05 0.20 0.09 0.00 -0.01 0.02 -0.02 6 6 0.02 0.03 -0.04 -0.02 -0.02 -0.07 -0.02 -0.01 -0.08 7 1 0.10 0.10 0.15 -0.01 0.00 -0.02 0.00 0.01 -0.01 8 1 -0.09 -0.12 -0.03 -0.16 -0.21 -0.07 -0.19 -0.24 -0.07 9 6 -0.03 0.05 0.09 0.01 0.01 0.05 0.00 -0.01 -0.06 10 1 0.01 0.04 0.08 0.35 -0.48 0.06 -0.37 0.49 -0.08 11 6 0.02 -0.03 -0.04 -0.02 0.02 -0.07 0.02 -0.01 0.08 12 1 -0.09 0.12 -0.03 -0.16 0.21 -0.07 0.19 -0.24 0.07 13 1 0.10 -0.10 0.15 -0.01 0.00 -0.02 0.00 0.01 0.01 14 6 -0.02 -0.01 -0.06 -0.02 0.02 0.02 0.00 0.00 -0.02 15 1 -0.13 0.09 0.05 0.20 -0.09 0.00 0.01 0.02 0.02 16 1 0.48 -0.37 -0.13 -0.02 0.08 0.03 -0.06 0.00 -0.01 25 26 27 A A A Frequencies -- 1367.2545 1381.1982 1473.6595 Red. masses -- 1.3106 1.3718 1.1713 Frc consts -- 1.4435 1.5419 1.4987 IR Inten -- 1.2672 6.7588 0.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.02 -0.04 -0.04 -0.06 -0.01 2 1 0.01 -0.01 -0.01 -0.06 -0.06 -0.05 0.09 0.15 -0.01 3 6 -0.10 -0.02 0.05 -0.08 -0.08 0.02 0.03 0.00 0.01 4 1 0.63 0.18 -0.06 0.22 0.09 -0.03 -0.20 0.11 0.03 5 1 0.07 0.07 -0.02 0.56 0.22 -0.02 -0.02 0.07 -0.19 6 6 0.01 0.02 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 7 1 0.05 0.08 0.13 0.03 0.05 0.10 0.18 0.14 0.39 8 1 0.09 0.08 0.01 0.13 0.15 0.02 0.23 0.33 -0.02 9 6 0.01 -0.03 0.01 0.00 0.02 -0.04 0.04 -0.06 0.01 10 1 -0.01 -0.01 0.01 -0.06 0.06 -0.05 -0.09 0.15 0.01 11 6 -0.01 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 12 1 -0.09 0.08 -0.01 0.13 -0.15 0.02 -0.23 0.33 0.02 13 1 -0.05 0.08 -0.13 0.03 -0.05 0.10 -0.18 0.14 -0.39 14 6 0.10 -0.02 -0.05 -0.08 0.08 0.02 -0.03 0.00 -0.01 15 1 -0.07 0.07 0.02 0.56 -0.22 -0.02 0.02 0.07 0.19 16 1 -0.63 0.18 0.06 0.22 -0.09 -0.03 0.20 0.11 -0.03 28 29 30 A A A Frequencies -- 1478.5121 1505.4305 1515.8301 Red. masses -- 1.2022 1.0976 1.1228 Frc consts -- 1.5483 1.4656 1.5200 IR Inten -- 1.7527 10.2821 0.1701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 2 1 0.11 0.17 0.00 -0.02 0.01 0.01 0.05 0.04 0.00 3 6 0.03 0.02 0.01 0.02 -0.05 0.03 0.00 0.06 -0.04 4 1 -0.14 0.00 0.03 -0.19 0.45 0.06 0.12 -0.46 -0.05 5 1 -0.09 0.02 -0.10 -0.08 0.13 -0.46 0.12 -0.10 0.44 6 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.19 0.15 0.42 -0.03 -0.03 -0.07 0.06 0.05 0.15 8 1 0.24 0.34 -0.02 -0.05 -0.05 0.00 0.09 0.11 -0.02 9 6 -0.05 0.06 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 10 1 0.11 -0.17 0.00 -0.02 -0.01 0.01 -0.05 0.04 0.00 11 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 12 1 0.24 -0.34 -0.02 -0.05 0.05 0.00 -0.09 0.11 0.02 13 1 0.19 -0.15 0.42 -0.03 0.03 -0.07 -0.06 0.05 -0.15 14 6 0.03 -0.02 0.01 0.02 0.05 0.03 0.00 0.06 0.04 15 1 -0.09 -0.02 -0.10 -0.08 -0.13 -0.46 -0.12 -0.10 -0.44 16 1 -0.14 0.00 0.03 -0.19 -0.45 0.06 -0.12 -0.46 0.05 31 32 33 A A A Frequencies -- 1734.4343 1734.4730 3013.4925 Red. masses -- 4.5258 4.4759 1.0638 Frc consts -- 8.0215 7.9336 5.6920 IR Inten -- 7.1130 6.7128 14.9200 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.22 0.11 0.17 0.21 0.11 0.00 0.00 0.00 2 1 -0.14 -0.22 0.13 -0.14 -0.23 0.12 0.00 0.00 0.00 3 6 -0.02 -0.04 -0.01 -0.03 -0.03 -0.01 0.02 -0.04 0.00 4 1 0.07 0.11 -0.01 0.10 0.08 -0.03 -0.04 -0.01 -0.28 5 1 -0.06 -0.06 0.01 -0.04 -0.05 0.05 -0.24 0.55 0.24 6 6 -0.15 -0.18 -0.12 -0.15 -0.18 -0.12 0.00 0.00 0.00 7 1 0.02 -0.05 0.32 0.02 -0.05 0.32 0.00 0.00 0.00 8 1 0.17 0.27 -0.17 0.17 0.27 -0.17 0.00 0.00 0.01 9 6 -0.17 0.22 -0.11 0.17 -0.21 0.11 0.00 0.00 0.00 10 1 0.14 -0.22 -0.13 -0.14 0.23 0.12 0.00 0.00 0.00 11 6 0.15 -0.18 0.12 -0.15 0.18 -0.12 0.00 0.00 0.00 12 1 -0.17 0.27 0.17 0.17 -0.27 -0.17 0.00 0.00 0.01 13 1 -0.02 -0.05 -0.32 0.02 0.05 0.32 0.00 0.00 0.00 14 6 0.02 -0.04 0.01 -0.03 0.03 -0.01 0.02 0.04 0.00 15 1 0.06 -0.06 -0.01 -0.04 0.05 0.05 -0.24 -0.55 0.24 16 1 -0.07 0.11 0.01 0.10 -0.08 -0.03 -0.04 0.01 -0.28 34 35 36 A A A Frequencies -- 3024.8553 3058.0403 3073.1322 Red. masses -- 1.0631 1.0993 1.0977 Frc consts -- 5.7308 6.0572 6.1077 IR Inten -- 62.2013 5.4762 36.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.01 0.01 -0.10 3 6 0.02 -0.04 0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 4 1 -0.05 -0.01 -0.34 -0.09 0.01 -0.61 0.10 0.00 0.64 5 1 -0.23 0.52 0.23 0.13 -0.29 -0.11 -0.10 0.23 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.01 -0.01 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 6 -0.02 -0.04 -0.01 0.00 0.02 -0.06 0.00 0.02 -0.06 15 1 0.23 0.52 -0.23 -0.13 -0.29 0.11 -0.10 -0.23 0.09 16 1 0.05 -0.01 0.34 0.09 0.01 0.61 0.10 0.00 0.64 37 38 39 A A A Frequencies -- 3134.1147 3135.5033 3155.1369 Red. masses -- 1.0833 1.0839 1.0659 Frc consts -- 6.2695 6.2786 6.2516 IR Inten -- 0.0939 52.4237 8.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.00 -0.06 0.01 0.00 0.02 2 1 0.07 -0.07 0.67 0.07 -0.07 0.67 -0.02 0.01 -0.15 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.04 0.02 0.00 0.09 0.00 0.00 0.00 5 1 -0.01 0.03 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.03 7 1 0.08 0.12 -0.08 0.07 0.12 -0.08 0.19 0.30 -0.20 8 1 0.01 -0.01 0.10 0.01 -0.01 0.08 0.07 -0.04 0.55 9 6 0.01 0.00 0.06 -0.01 0.00 -0.06 0.01 0.00 0.02 10 1 -0.07 -0.07 -0.67 0.07 0.07 0.67 -0.02 -0.01 -0.15 11 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.03 -0.03 12 1 -0.01 -0.01 -0.10 0.01 0.01 0.08 0.07 0.04 0.55 13 1 -0.08 0.12 0.08 0.07 -0.12 -0.08 0.19 -0.30 -0.20 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 16 1 0.00 0.00 -0.04 0.02 0.00 0.09 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3155.4245 3233.2231 3233.4448 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2560 6.8704 6.8714 IR Inten -- 4.0735 10.3574 32.4769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.02 -0.02 0.16 0.01 -0.01 0.07 -0.01 0.01 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 0.03 0.02 0.04 -0.06 -0.02 -0.04 0.06 7 1 -0.19 -0.30 0.20 -0.26 -0.42 0.26 0.26 0.42 -0.26 8 1 -0.07 0.04 -0.55 0.06 -0.02 0.42 -0.06 0.02 -0.42 9 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.02 -0.02 -0.16 -0.01 -0.01 -0.07 -0.01 -0.01 -0.08 11 6 -0.03 0.03 -0.03 -0.02 0.04 0.06 -0.02 0.04 0.06 12 1 0.07 0.04 0.55 -0.06 -0.02 -0.42 -0.06 -0.02 -0.42 13 1 0.19 -0.30 -0.20 0.26 -0.42 -0.26 0.26 -0.42 -0.26 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.81119 865.001261045.31426 X 0.99996 0.00000 0.00881 Y 0.00000 1.00000 0.00000 Z -0.00881 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27957 0.10013 0.08286 Rotational constants (GHZ): 5.82529 2.08640 1.72651 Zero-point vibrational energy 374012.3 (Joules/Mol) 89.39109 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.64 145.09 155.55 380.21 498.05 (Kelvin) 608.50 630.18 897.83 954.58 1199.95 1264.19 1347.54 1349.44 1366.26 1428.42 1486.45 1486.81 1501.26 1528.14 1731.95 1801.58 1814.09 1921.55 1922.16 1967.17 1987.23 2120.26 2127.25 2165.98 2180.94 2495.46 2495.52 4335.74 4352.09 4399.83 4421.55 4509.29 4511.28 4539.53 4539.95 4651.88 4652.20 Zero-point correction= 0.142454 (Hartree/Particle) Thermal correction to Energy= 0.149744 Thermal correction to Enthalpy= 0.150688 Thermal correction to Gibbs Free Energy= 0.110805 Sum of electronic and zero-point Energies= -234.468248 Sum of electronic and thermal Energies= -234.460958 Sum of electronic and thermal Enthalpies= -234.460014 Sum of electronic and thermal Free Energies= -234.499897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.966 25.426 83.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.129 Vibrational 92.188 19.464 17.682 Vibration 1 0.597 1.971 4.297 Vibration 2 0.604 1.948 3.438 Vibration 3 0.606 1.943 3.303 Vibration 4 0.671 1.738 1.633 Vibration 5 0.724 1.583 1.184 Vibration 6 0.785 1.420 0.882 Vibration 7 0.798 1.387 0.833 Q Log10(Q) Ln(Q) Total Bot 0.107978D-50 -50.966664 -117.355082 Total V=0 0.360894D+15 14.557380 33.519606 Vib (Bot) 0.194990D-63 -63.709989 -146.697670 Vib (Bot) 1 0.317086D+01 0.501177 1.154003 Vib (Bot) 2 0.203473D+01 0.308506 0.710362 Vib (Bot) 3 0.189518D+01 0.277650 0.639313 Vib (Bot) 4 0.733449D+00 -0.134630 -0.309997 Vib (Bot) 5 0.534307D+00 -0.272209 -0.626784 Vib (Bot) 6 0.414245D+00 -0.382743 -0.881298 Vib (Bot) 7 0.395313D+00 -0.403059 -0.928078 Vib (V=0) 0.651712D+02 1.814056 4.177018 Vib (V=0) 1 0.371004D+01 0.569379 1.311043 Vib (V=0) 2 0.259526D+01 0.414181 0.953687 Vib (V=0) 3 0.246003D+01 0.390940 0.900172 Vib (V=0) 4 0.138766D+01 0.142284 0.327622 Vib (V=0) 5 0.123177D+01 0.090529 0.208451 Vib (V=0) 6 0.114931D+01 0.060436 0.139159 Vib (V=0) 7 0.113739D+01 0.055911 0.128740 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.189464D+06 5.277527 12.151954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000980 -0.000001115 -0.000000186 2 1 0.000000061 0.000000075 0.000000252 3 6 0.000000497 0.000000944 0.000000765 4 1 0.000000079 -0.000000073 -0.000000208 5 1 0.000000328 -0.000000130 0.000000172 6 6 0.000000093 0.000000423 -0.000000016 7 1 0.000000151 -0.000000050 0.000000391 8 1 0.000000206 -0.000000073 0.000000251 9 6 0.000000978 -0.000001115 0.000000186 10 1 -0.000000062 0.000000074 -0.000000252 11 6 -0.000000092 0.000000424 0.000000014 12 1 -0.000000203 -0.000000073 -0.000000251 13 1 -0.000000153 -0.000000050 -0.000000391 14 6 -0.000000497 0.000000945 -0.000000765 15 1 -0.000000328 -0.000000130 -0.000000172 16 1 -0.000000079 -0.000000074 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001115 RMS 0.000000444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000930 RMS 0.000000180 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00071 0.00167 0.00184 0.00763 0.01114 Eigenvalues --- 0.01368 0.02057 0.02166 0.02245 0.02426 Eigenvalues --- 0.02685 0.03190 0.04383 0.04558 0.05706 Eigenvalues --- 0.05807 0.06327 0.06398 0.07621 0.07980 Eigenvalues --- 0.08643 0.08654 0.10914 0.11666 0.12792 Eigenvalues --- 0.12901 0.19012 0.24117 0.29166 0.29194 Eigenvalues --- 0.32488 0.32568 0.33491 0.33603 0.34851 Eigenvalues --- 0.34926 0.35726 0.35764 0.36320 0.36327 Eigenvalues --- 0.58269 0.61908 Angle between quadratic step and forces= 72.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R2 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R3 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R4 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R5 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R6 2.92564 0.00000 0.00000 0.00000 0.00000 2.92564 R7 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R8 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R9 8.53792 0.00000 0.00000 0.00000 0.00000 8.53792 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R12 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R16 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A1 2.01795 0.00000 0.00000 0.00000 0.00000 2.01795 A2 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A3 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A4 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A5 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A6 1.98344 0.00000 0.00000 0.00000 0.00000 1.98344 A7 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 A8 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A9 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A10 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A11 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A12 0.91446 0.00000 0.00000 0.00000 0.00000 0.91446 A13 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A14 2.01119 0.00000 0.00000 0.00000 0.00000 2.01119 A15 1.78892 0.00000 0.00000 0.00000 0.00000 1.78892 A16 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A17 2.01795 0.00000 0.00000 0.00000 0.00000 2.01795 A18 2.18850 0.00000 0.00000 0.00000 0.00000 2.18850 A19 0.91446 0.00000 0.00000 0.00000 0.00000 0.91446 A20 1.78892 0.00000 0.00000 0.00000 0.00000 1.78892 A21 2.01119 0.00000 0.00000 0.00000 0.00000 2.01119 A22 2.12370 0.00000 0.00000 0.00000 0.00000 2.12370 A23 2.12679 0.00000 0.00000 0.00000 0.00000 2.12679 A24 2.03270 0.00000 0.00000 0.00000 0.00000 2.03270 A25 1.98344 0.00000 0.00000 0.00000 0.00000 1.98344 A26 1.88143 0.00000 0.00000 0.00000 0.00000 1.88143 A27 1.91401 0.00000 0.00000 0.00000 0.00000 1.91401 A28 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A29 1.91418 0.00000 0.00000 0.00000 0.00000 1.91418 A30 1.85858 0.00000 0.00000 0.00000 0.00000 1.85858 D1 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12314 D2 1.12843 0.00000 0.00000 0.00000 0.00000 1.12844 D3 -0.97400 0.00000 0.00000 0.00001 0.00001 -0.97399 D4 0.01938 0.00000 0.00000 0.00000 0.00000 0.01938 D5 -2.01222 0.00000 0.00000 0.00000 0.00000 -2.01222 D6 2.16853 0.00000 0.00000 0.00000 0.00000 2.16854 D7 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D8 3.13613 0.00000 0.00000 0.00000 0.00000 3.13612 D9 1.72030 0.00000 0.00000 -0.00001 -0.00001 1.72030 D10 3.13460 0.00000 0.00000 0.00001 0.00001 3.13461 D11 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D12 -1.42226 0.00000 0.00000 0.00000 0.00000 -1.42226 D13 -1.13330 0.00000 0.00000 0.00000 0.00000 -1.13330 D14 3.03265 0.00000 0.00000 0.00000 0.00000 3.03265 D15 1.01595 0.00000 0.00000 0.00000 0.00000 1.01595 D16 1.01595 0.00000 0.00000 0.00000 0.00000 1.01595 D17 -1.10129 0.00000 0.00000 0.00000 0.00000 -1.10129 D18 -3.11799 0.00000 0.00000 0.00000 0.00000 -3.11799 D19 3.03265 0.00000 0.00000 0.00000 0.00000 3.03265 D20 0.91542 0.00000 0.00000 0.00000 0.00000 0.91542 D21 -1.10129 0.00000 0.00000 0.00000 0.00000 -1.10129 D22 1.19877 0.00000 0.00000 0.00001 0.00001 1.19877 D23 -0.90518 0.00000 0.00000 0.00001 0.00001 -0.90517 D24 -3.13086 0.00000 0.00000 0.00001 0.00001 -3.13085 D25 -3.13086 0.00000 0.00000 0.00001 0.00001 -3.13085 D26 1.04837 0.00000 0.00000 0.00001 0.00001 1.04839 D27 -1.17731 0.00000 0.00000 0.00001 0.00001 -1.17730 D28 -0.90518 0.00000 0.00000 0.00001 0.00001 -0.90517 D29 -3.00913 0.00000 0.00000 0.00001 0.00001 -3.00912 D30 1.04838 0.00000 0.00000 0.00001 0.00001 1.04839 D31 1.72031 0.00000 0.00000 -0.00001 -0.00001 1.72030 D32 3.13613 0.00000 0.00000 0.00000 0.00000 3.13612 D33 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D34 -1.42226 0.00000 0.00000 0.00000 0.00000 -1.42226 D35 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D36 3.13460 0.00000 0.00000 0.00001 0.00001 3.13461 D37 -0.97400 0.00000 0.00000 0.00001 0.00001 -0.97399 D38 1.12843 0.00000 0.00000 0.00001 0.00001 1.12844 D39 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12314 D40 2.16853 0.00000 0.00000 0.00000 0.00000 2.16854 D41 -2.01222 0.00000 0.00000 0.00000 0.00000 -2.01222 D42 0.01938 0.00000 0.00000 0.00000 0.00000 0.01938 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.603189D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5045 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3331 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0982 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1004 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5482 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(6,11) 4.5181 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3331 -DE/DX = 0.0 ! ! R12 R(9,14) 1.5045 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1004 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.6202 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.988 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.3918 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6744 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.3094 -DE/DX = 0.0 ! ! A6 A(1,3,14) 113.6426 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4888 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.6647 -DE/DX = 0.0 ! ! A9 A(5,3,14) 107.798 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8561 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.679 -DE/DX = 0.0 ! ! A12 A(1,6,11) 52.3949 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.465 -DE/DX = 0.0 ! ! A14 A(7,6,11) 115.2329 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.4974 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.988 -DE/DX = 0.0 ! ! A17 A(10,9,14) 115.6202 -DE/DX = 0.0 ! ! A18 A(11,9,14) 125.3918 -DE/DX = 0.0 ! ! A19 A(6,11,9) 52.3949 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.4973 -DE/DX = 0.0 ! ! A21 A(6,11,13) 115.2329 -DE/DX = 0.0 ! ! A22 A(9,11,12) 121.679 -DE/DX = 0.0 ! ! A23 A(9,11,13) 121.8561 -DE/DX = 0.0 ! ! A24 A(12,11,13) 116.465 -DE/DX = 0.0 ! ! A25 A(3,14,9) 113.6426 -DE/DX = 0.0 ! ! A26 A(3,14,15) 107.798 -DE/DX = 0.0 ! ! A27 A(3,14,16) 109.6647 -DE/DX = 0.0 ! ! A28 A(9,14,15) 109.3094 -DE/DX = 0.0 ! ! A29 A(9,14,16) 109.6744 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.4888 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -178.9433 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.6545 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -55.806 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 1.1105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -115.2916 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 124.2479 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.345 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.6868 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 98.5662 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 179.5995 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -0.3687 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -81.4893 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -64.9332 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 173.7581 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 58.2095 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 58.2095 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -63.0992 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -178.6478 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 173.7581 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 52.4495 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -63.0992 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 68.6842 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -51.863 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -179.3853 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -179.3853 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 60.0674 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -67.4548 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -51.863 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -172.4103 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 60.0675 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 98.5662 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 179.6868 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -0.345 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -81.4893 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -0.3687 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 179.5995 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -55.806 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 64.6545 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -178.9434 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 124.2478 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -115.2917 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 1.1105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H10|OC113|11-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.5429779295,-0.1202547408,-0.252 6917147|H,-1.579667111,-0.2352272264,-1.3378947507|C,-0.7321838796,1.0 425261392,0.2512495092|H,-0.7461017087,1.0547284332,1.349244119|H,-1.2 005912236,1.9824008079,-0.0774962974|C,-2.2002620635,-0.992270789,0.51 19438643|H,-2.7752069582,-1.8098962489,0.0852846462|H,-2.1893764186,-0 .9219390451,1.5980662746|C,1.5429781019,-0.1202521355,0.2526917319|H,1 .5796679709,-0.2352243839,1.3378947692|C,2.2002631748,-0.9922673186,-0 .5119440266|H,2.18937687,-0.9219357519,-1.598066442|H,2.7752095259,-1. 8098918426,-0.0852849783|C,0.7321820431,1.0425274142,-0.2512493267|H,1 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0000025,0.00000009,-0.00000042,-0.00000001,0.00000020,0.00000007,0.000 00025,0.00000015,0.00000005,0.00000039,0.00000050,-0.00000095,0.000000 77,0.00000033,0.00000013,0.00000017,0.00000008,0.00000007,-0.00000021| ||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 08:33:22 2016.