Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4160. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3ly p_optfreq.chk Default route: MaxDisk=10GB ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97832 1.20507 0.25659 H 0.82447 1.27738 1.31727 H 1.30357 2.12398 -0.19901 C 1.41241 -0.00169 -0.27762 H 1.80456 -0.00229 -1.27946 C 0.97551 -1.20716 0.25692 H 1.29877 -2.12713 -0.1979 H 0.82079 -1.27855 1.31756 C -0.97846 -1.20514 -0.25693 H -0.82399 -1.27744 -1.31756 H -1.30343 -2.12441 0.19818 C -1.41238 0.00152 0.27761 H -1.80404 0.00185 1.27965 C -0.97559 1.20738 -0.25664 H -1.29808 2.12721 0.19908 H -0.8215 1.27952 -1.31735 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,14) 2.0202 estimate D2E/DX2 ! ! R5 R(4,5) 1.0758 estimate D2E/DX2 ! ! R6 R(4,6) 1.3892 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,9) 2.0204 estimate D2E/DX2 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.076 estimate D2E/DX2 ! ! R12 R(9,12) 1.3893 estimate D2E/DX2 ! ! R13 R(12,13) 1.0759 estimate D2E/DX2 ! ! R14 R(12,14) 1.3893 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) 113.822 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8751 estimate D2E/DX2 ! ! A3 A(2,1,14) 96.4448 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.983 estimate D2E/DX2 ! ! A5 A(3,1,14) 100.592 estimate D2E/DX2 ! ! A6 A(4,1,14) 101.8595 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1932 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.4994 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.195 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.0001 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.8739 estimate D2E/DX2 ! ! A12 A(4,6,9) 101.855 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8164 estimate D2E/DX2 ! ! A14 A(7,6,9) 100.5977 estimate D2E/DX2 ! ! A15 A(8,6,9) 96.4239 estimate D2E/DX2 ! ! A16 A(6,9,10) 96.4289 estimate D2E/DX2 ! ! A17 A(6,9,11) 100.5831 estimate D2E/DX2 ! ! A18 A(6,9,12) 101.8344 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.799 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.8977 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.0106 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1854 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.5109 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1859 estimate D2E/DX2 ! ! A25 A(1,14,12) 101.8521 estimate D2E/DX2 ! ! A26 A(1,14,15) 100.5595 estimate D2E/DX2 ! ! A27 A(1,14,16) 96.4416 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.0042 estimate D2E/DX2 ! ! A29 A(12,14,16) 118.8855 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8138 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -164.4592 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 35.8382 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -18.0779 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.7805 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 91.2537 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -68.449 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -66.3996 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 56.4947 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 172.2404 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 177.8383 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -59.2673 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 56.4784 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 54.9522 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 177.8466 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -66.4077 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 177.8082 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -35.7934 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 68.4656 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 18.106 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 164.5043 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -91.2367 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 66.3747 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -177.8932 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -54.9895 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -56.5304 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 59.2017 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -177.8946 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -172.2824 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -56.5503 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 66.3534 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -91.2174 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 68.4664 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 164.5219 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -35.7942 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 18.0982 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 177.7821 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -68.4569 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -177.7529 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 35.8255 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 91.2269 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -18.0691 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -164.4907 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 0.978321 1.205072 0.256588 2 1 0 0.824466 1.277383 1.317274 3 1 0 1.303569 2.123979 -0.199013 4 6 0 1.412415 -0.001694 -0.277625 5 1 0 1.804555 -0.002295 -1.279457 6 6 0 0.975507 -1.207164 0.256916 7 1 0 1.298767 -2.127127 -0.197896 8 1 0 0.820788 -1.278549 1.317556 9 6 0 -0.978457 -1.205139 -0.256926 10 1 0 -0.823989 -1.277435 -1.317555 11 1 0 -1.303431 -2.124409 0.198184 12 6 0 -1.412379 0.001525 0.277609 13 1 0 -1.804037 0.001849 1.279646 14 6 0 -0.975591 1.207380 -0.256640 15 1 0 -1.298079 2.127207 0.199078 16 1 0 -0.821503 1.279525 -1.317349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074223 0.000000 3 H 1.075987 1.801497 0.000000 4 C 1.389282 2.127304 2.129909 0.000000 5 H 2.121280 3.056331 2.437086 1.075845 0.000000 6 C 2.412238 2.705577 3.378167 1.389166 2.121196 7 H 3.378282 3.756513 4.251109 2.129962 2.437316 8 H 2.705336 2.555935 3.756363 2.127201 3.056322 9 C 3.146711 3.448413 4.036586 2.676748 3.199619 10 H 3.448056 4.023285 4.165004 2.776774 2.921759 11 H 4.036737 4.165633 5.000302 3.479675 4.043065 12 C 2.676642 2.777083 3.479706 2.878846 3.573952 13 H 3.199361 2.921888 4.043153 3.573607 4.423908 14 C 2.020193 2.392136 2.457243 2.676728 3.199793 15 H 2.456753 2.545145 2.631930 3.479403 4.043165 16 H 2.392109 3.106519 2.545527 2.777218 2.922444 6 7 8 9 10 6 C 0.000000 7 H 1.075956 0.000000 8 H 1.074240 1.801428 0.000000 9 C 2.020399 2.457498 2.392000 0.000000 10 H 2.392088 2.545919 3.106301 1.074254 0.000000 11 H 2.457305 2.632171 2.545737 1.076007 1.801304 12 C 2.676445 3.479594 2.776169 1.389264 2.127556 13 H 3.198993 4.042655 2.920712 2.121192 3.056553 14 C 3.146514 4.036718 3.447450 2.412521 2.706073 15 H 4.036158 5.000056 4.164105 3.378555 3.757197 16 H 3.448359 4.165813 4.022883 2.706047 2.556961 11 12 13 14 15 11 H 0.000000 12 C 2.130205 0.000000 13 H 2.437445 1.075859 0.000000 14 C 3.378633 1.389350 2.121274 0.000000 15 H 4.251620 2.130201 2.437369 1.075993 0.000000 16 H 3.757109 2.127513 3.056504 1.074268 1.801456 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 0.978321 1.205072 0.256588 2 1 0 0.824466 1.277383 1.317274 3 1 0 1.303569 2.123979 -0.199013 4 6 0 1.412415 -0.001694 -0.277625 5 1 0 1.804555 -0.002295 -1.279457 6 6 0 0.975507 -1.207164 0.256916 7 1 0 1.298767 -2.127127 -0.197896 8 1 0 0.820787 -1.278549 1.317556 9 6 0 -0.978457 -1.205139 -0.256926 10 1 0 -0.823989 -1.277435 -1.317555 11 1 0 -1.303431 -2.124409 0.198184 12 6 0 -1.412379 0.001525 0.277609 13 1 0 -1.804037 0.001849 1.279646 14 6 0 -0.975591 1.207380 -0.256640 15 1 0 -1.298079 2.127207 0.199078 16 1 0 -0.821503 1.279525 -1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906338 4.0341590 2.4717775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7635170320 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.289584050 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.11725 -10.11646 -10.11642 -10.11616 -10.10088 Alpha occ. eigenvalues -- -10.10084 -0.81392 -0.75866 -0.70107 -0.63715 Alpha occ. eigenvalues -- -0.55732 -0.54643 -0.47914 -0.45802 -0.43904 Alpha occ. eigenvalues -- -0.41200 -0.37510 -0.36601 -0.35953 -0.35460 Alpha occ. eigenvalues -- -0.33768 -0.25315 -0.20032 Alpha virt. eigenvalues -- 0.00713 0.05571 0.12730 0.13645 0.15788 Alpha virt. eigenvalues -- 0.15852 0.17588 0.17590 0.21791 0.22185 Alpha virt. eigenvalues -- 0.22392 0.22595 0.25409 0.35693 0.35917 Alpha virt. eigenvalues -- 0.39084 0.39323 0.65064 0.66298 0.67518 Alpha virt. eigenvalues -- 0.71605 0.72625 0.72685 0.79510 0.79926 Alpha virt. eigenvalues -- 0.81457 0.82708 0.87044 0.87928 0.91204 Alpha virt. eigenvalues -- 0.98171 0.98230 1.00041 1.01377 1.04027 Alpha virt. eigenvalues -- 1.04736 1.08853 1.11140 1.12831 1.13289 Alpha virt. eigenvalues -- 1.17535 1.22593 1.34573 1.35725 1.41344 Alpha virt. eigenvalues -- 1.51313 1.68937 1.73763 2.01893 2.03101 Alpha virt. eigenvalues -- 2.46839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.329489 0.382464 0.370659 0.461215 -0.049125 -0.102798 2 H 0.382464 0.517491 -0.031808 -0.047450 0.003572 -0.003420 3 H 0.370659 -0.031808 0.518146 -0.040521 -0.004569 0.004507 4 C 0.461215 -0.047450 -0.040521 5.171571 0.394060 0.461326 5 H -0.049125 0.003572 -0.004569 0.394060 0.533163 -0.049132 6 C -0.102798 -0.003420 0.004507 0.461326 -0.049132 5.329482 7 H 0.004505 -0.000053 -0.000104 -0.040508 -0.004567 0.370675 8 H -0.003421 0.003749 -0.000053 -0.047468 0.003573 0.382467 9 C -0.016589 0.000238 0.000246 -0.048040 0.000062 0.095823 10 H 0.000239 0.000022 -0.000016 -0.005795 0.000841 -0.019096 11 H 0.000246 -0.000016 0.000000 0.001269 -0.000019 -0.008787 12 C -0.048057 -0.005797 0.001270 -0.047311 -0.000207 -0.048082 13 H 0.000068 0.000841 -0.000019 -0.000206 0.000010 0.000062 14 C 0.095950 -0.019107 -0.008797 -0.048052 0.000068 -0.016596 15 H -0.008811 -0.000834 -0.000248 0.001270 -0.000019 0.000246 16 H -0.019096 0.001279 -0.000833 -0.005789 0.000839 0.000238 7 8 9 10 11 12 1 C 0.004505 -0.003421 -0.016589 0.000239 0.000246 -0.048057 2 H -0.000053 0.003749 0.000238 0.000022 -0.000016 -0.005797 3 H -0.000104 -0.000053 0.000246 -0.000016 0.000000 0.001270 4 C -0.040508 -0.047468 -0.048040 -0.005795 0.001269 -0.047311 5 H -0.004567 0.003573 0.000062 0.000841 -0.000019 -0.000207 6 C 0.370675 0.382467 0.095823 -0.019096 -0.008787 -0.048082 7 H 0.518109 -0.031815 -0.008784 -0.000832 -0.000247 0.001268 8 H -0.031815 0.517526 -0.019112 0.001280 -0.000832 -0.005807 9 C -0.008784 -0.019112 5.329376 0.382442 0.370655 0.461370 10 H -0.000832 0.001280 0.382442 0.517493 -0.031835 -0.047419 11 H -0.000247 -0.000832 0.370655 -0.031835 0.518117 -0.040487 12 C 0.001268 -0.005807 0.461370 -0.047419 -0.040487 5.171470 13 H -0.000019 0.000844 -0.049137 0.003571 -0.004565 0.394043 14 C 0.000246 0.000239 -0.102729 -0.003414 0.004500 0.461259 15 H 0.000000 -0.000016 0.004501 -0.000053 -0.000103 -0.040493 16 H -0.000016 0.000022 -0.003414 0.003741 -0.000053 -0.047427 13 14 15 16 1 C 0.000068 0.095950 -0.008811 -0.019096 2 H 0.000841 -0.019107 -0.000834 0.001279 3 H -0.000019 -0.008797 -0.000248 -0.000833 4 C -0.000206 -0.048052 0.001270 -0.005789 5 H 0.000010 0.000068 -0.000019 0.000839 6 C 0.000062 -0.016596 0.000246 0.000238 7 H -0.000019 0.000246 0.000000 -0.000016 8 H 0.000844 0.000239 -0.000016 0.000022 9 C -0.049137 -0.102729 0.004501 -0.003414 10 H 0.003571 -0.003414 -0.000053 0.003741 11 H -0.004565 0.004500 -0.000103 -0.000053 12 C 0.394043 0.461259 -0.040493 -0.047427 13 H 0.533180 -0.049131 -0.004565 0.003570 14 C -0.049131 5.329391 0.370650 0.382446 15 H -0.004565 0.370650 0.518111 -0.031815 16 H 0.003570 0.382446 -0.031815 0.517475 Mulliken charges: 1 1 C -0.396940 2 H 0.198832 3 H 0.192140 4 C -0.159569 5 H 0.171450 6 C -0.396914 7 H 0.192140 8 H 0.198825 9 C -0.396907 10 H 0.198830 11 H 0.192160 12 C -0.159592 13 H 0.171455 14 C -0.396922 15 H 0.192179 16 H 0.198833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005967 4 C 0.011880 6 C -0.005949 9 C -0.005917 12 C 0.011863 14 C -0.005910 Electronic spatial extent (au): = 568.0753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8120 YY= -35.3415 ZZ= -36.3286 XY= 0.0092 XZ= -1.8472 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6513 YY= 2.8192 ZZ= 1.8321 XY= 0.0092 XZ= -1.8472 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0099 YYY= -0.0038 ZZZ= 0.0005 XYY= 0.0004 XXY= -0.0021 XXZ= -0.0019 XZZ= 0.0001 YZZ= 0.0023 YYZ= -0.0015 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.6818 YYYY= -306.6738 ZZZZ= -86.9053 XXXY= 0.0632 XXXZ= -11.8213 YYYX= 0.0183 YYYZ= 0.0149 ZZZX= -2.1210 ZZZY= 0.0039 XXYY= -109.7964 XXZZ= -72.3115 YYZZ= -68.1204 XXYZ= 0.0056 YYXZ= -3.6247 ZZXY= 0.0029 N-N= 2.317635170320D+02 E-N=-1.003062101714D+03 KE= 2.314474694787D+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 -0.006524297 0.003628873 -0.002449149 2 1 -0.001359830 0.000232863 0.008736865 3 1 0.002844952 0.007350642 -0.003270544 4 6 0.006256888 0.000019000 0.001240471 5 1 0.002399495 -0.000004057 -0.008625357 6 6 -0.006506558 -0.003645116 -0.002359574 7 1 0.002828510 -0.007366352 -0.003296154 8 1 -0.001348111 -0.000225393 0.008727415 9 6 0.006526081 -0.003621504 0.002390867 10 1 0.001338088 -0.000187139 -0.008721359 11 1 -0.002855698 -0.007309097 0.003304777 12 6 -0.006255157 0.000026012 -0.001290644 13 1 -0.002402522 0.000001978 0.008615009 14 6 0.006581054 0.003564435 0.002422825 15 1 -0.002865539 0.007326430 0.003281999 16 1 0.001342647 0.000208426 -0.008707448 ------------------------------------------------------------------- Cartesian Forces: Max 0.008736865 RMS 0.004767055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012531147 RMS 0.003972695 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 0.03458 Eigenvalues --- 0.04455 0.04464 0.05979 0.05989 0.06169 Eigenvalues --- 0.06637 0.06934 0.06948 0.07008 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08496 0.08686 Eigenvalues --- 0.09236 0.10532 0.11493 0.14266 0.14738 Eigenvalues --- 0.15081 0.16957 0.22074 0.36481 0.36483 Eigenvalues --- 0.36484 0.36487 0.36499 0.36501 0.36696 Eigenvalues --- 0.36698 0.36699 0.36701 0.43191 0.44697 Eigenvalues --- 0.47445 0.47448 RFO step: Lambda=-3.46721670D-03 EMin= 7.87281306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01404745 RMS(Int)= 0.00005606 Iteration 2 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00883 0.00000 0.02383 0.02383 2.05381 R2 2.03332 0.00853 0.00000 0.02315 0.02315 2.05647 R3 2.62536 0.01250 0.00000 0.02617 0.02617 2.65154 R4 3.81761 -0.00087 0.00000 -0.00984 -0.00984 3.80777 R5 2.03305 0.00892 0.00000 0.02420 0.02420 2.05726 R6 2.62514 0.01253 0.00000 0.02623 0.02623 2.65137 R7 2.03326 0.00855 0.00000 0.02320 0.02320 2.05647 R8 2.03002 0.00882 0.00000 0.02380 0.02380 2.05382 R9 3.81800 -0.00084 0.00000 -0.00944 -0.00944 3.80856 R10 2.03005 0.00881 0.00000 0.02377 0.02377 2.05382 R11 2.03336 0.00851 0.00000 0.02311 0.02311 2.05646 R12 2.62533 0.01243 0.00000 0.02600 0.02600 2.65133 R13 2.03308 0.00891 0.00000 0.02418 0.02418 2.05726 R14 2.62549 0.01242 0.00000 0.02597 0.02597 2.65146 R15 2.03333 0.00852 0.00000 0.02313 0.02313 2.05646 R16 2.03007 0.00879 0.00000 0.02374 0.02374 2.05381 A1 1.98657 0.00004 0.00000 -0.00016 -0.00016 1.98640 A2 2.07476 -0.00036 0.00000 -0.00452 -0.00452 2.07024 A3 1.68328 -0.00017 0.00000 -0.00183 -0.00182 1.68146 A4 2.07665 0.00019 0.00000 0.00210 0.00209 2.07873 A5 1.75566 0.00024 0.00000 0.00289 0.00288 1.75854 A6 1.77778 0.00013 0.00000 0.00327 0.00326 1.78104 A7 2.06286 -0.00027 0.00000 -0.00368 -0.00371 2.05915 A8 2.10311 0.00038 0.00000 0.00287 0.00285 2.10596 A9 2.06289 -0.00026 0.00000 -0.00366 -0.00369 2.05920 A10 2.07694 0.00019 0.00000 0.00199 0.00198 2.07892 A11 2.07474 -0.00036 0.00000 -0.00447 -0.00447 2.07027 A12 1.77771 0.00011 0.00000 0.00318 0.00316 1.78087 A13 1.98647 0.00005 0.00000 -0.00007 -0.00007 1.98640 A14 1.75576 0.00025 0.00000 0.00282 0.00281 1.75857 A15 1.68291 -0.00016 0.00000 -0.00171 -0.00170 1.68121 A16 1.68300 -0.00017 0.00000 -0.00166 -0.00166 1.68135 A17 1.75551 0.00024 0.00000 0.00297 0.00297 1.75847 A18 1.77735 0.00018 0.00000 0.00345 0.00344 1.78079 A19 1.98617 0.00008 0.00000 0.00019 0.00019 1.98636 A20 2.07516 -0.00039 0.00000 -0.00480 -0.00480 2.07036 A21 2.07713 0.00016 0.00000 0.00180 0.00178 2.07891 A22 2.06272 -0.00025 0.00000 -0.00354 -0.00357 2.05915 A23 2.10331 0.00037 0.00000 0.00269 0.00267 2.10598 A24 2.06273 -0.00025 0.00000 -0.00357 -0.00360 2.05913 A25 1.77766 0.00018 0.00000 0.00339 0.00338 1.78104 A26 1.75510 0.00026 0.00000 0.00321 0.00320 1.75830 A27 1.68322 -0.00018 0.00000 -0.00175 -0.00174 1.68148 A28 2.07702 0.00016 0.00000 0.00179 0.00177 2.07879 A29 2.07494 -0.00037 0.00000 -0.00464 -0.00463 2.07031 A30 1.98643 0.00006 0.00000 -0.00002 -0.00002 1.98641 D1 -2.87035 -0.00029 0.00000 -0.00887 -0.00887 -2.87922 D2 0.62549 0.00021 0.00000 0.00595 0.00595 0.63145 D3 -0.31552 -0.00050 0.00000 -0.01365 -0.01365 -0.32916 D4 -3.10286 0.00000 0.00000 0.00117 0.00117 -3.10168 D5 1.59268 -0.00003 0.00000 -0.00710 -0.00709 1.58559 D6 -1.19466 0.00047 0.00000 0.00772 0.00773 -1.18693 D7 -1.15889 -0.00013 0.00000 -0.00109 -0.00109 -1.15998 D8 0.98602 0.00020 0.00000 0.00325 0.00326 0.98928 D9 3.00616 0.00027 0.00000 0.00347 0.00347 3.00963 D10 3.10386 -0.00019 0.00000 -0.00106 -0.00106 3.10280 D11 -1.03441 0.00014 0.00000 0.00328 0.00329 -1.03112 D12 0.98573 0.00021 0.00000 0.00349 0.00350 0.98923 D13 0.95910 -0.00053 0.00000 -0.00558 -0.00558 0.95351 D14 3.10401 -0.00020 0.00000 -0.00124 -0.00124 3.10277 D15 -1.15903 -0.00013 0.00000 -0.00102 -0.00102 -1.16006 D16 3.10334 -0.00002 0.00000 -0.00156 -0.00156 3.10177 D17 -0.62471 -0.00022 0.00000 -0.00626 -0.00626 -0.63097 D18 1.19495 -0.00047 0.00000 -0.00792 -0.00793 1.18702 D19 0.31601 0.00048 0.00000 0.01326 0.01326 0.32927 D20 2.87114 0.00028 0.00000 0.00856 0.00856 2.87971 D21 -1.59238 0.00003 0.00000 0.00690 0.00689 -1.58549 D22 1.15846 0.00012 0.00000 0.00120 0.00120 1.15966 D23 -3.10482 0.00021 0.00000 0.00161 0.00160 -3.10322 D24 -0.95975 0.00054 0.00000 0.00589 0.00589 -0.95386 D25 -0.98664 -0.00022 0.00000 -0.00314 -0.00314 -0.98978 D26 1.03326 -0.00013 0.00000 -0.00274 -0.00274 1.03052 D27 -3.10485 0.00020 0.00000 0.00155 0.00154 -3.10330 D28 -3.00689 -0.00028 0.00000 -0.00322 -0.00322 -3.01012 D29 -0.98699 -0.00019 0.00000 -0.00282 -0.00282 -0.98981 D30 1.15809 0.00014 0.00000 0.00146 0.00146 1.15955 D31 -1.59204 0.00003 0.00000 0.00679 0.00679 -1.58526 D32 1.19496 -0.00046 0.00000 -0.00784 -0.00784 1.18712 D33 2.87145 0.00026 0.00000 0.00834 0.00834 2.87979 D34 -0.62473 -0.00023 0.00000 -0.00629 -0.00629 -0.63101 D35 0.31587 0.00050 0.00000 0.01344 0.01344 0.32931 D36 3.10288 0.00001 0.00000 -0.00119 -0.00119 3.10169 D37 -1.19480 0.00047 0.00000 0.00772 0.00773 -1.18707 D38 -3.10237 -0.00003 0.00000 0.00083 0.00083 -3.10155 D39 0.62527 0.00023 0.00000 0.00608 0.00608 0.63136 D40 1.59221 -0.00002 0.00000 -0.00690 -0.00690 1.58531 D41 -0.31537 -0.00052 0.00000 -0.01380 -0.01380 -0.32916 D42 -2.87090 -0.00026 0.00000 -0.00854 -0.00854 -2.87945 Item Value Threshold Converged? Maximum Force 0.012531 0.000450 NO RMS Force 0.003973 0.000300 NO Maximum Displacement 0.045042 0.001800 NO RMS Displacement 0.014041 0.001200 NO Predicted change in Energy=-1.751895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975970 1.218055 0.255581 2 1 0 0.818689 1.289463 1.328598 3 1 0 1.307221 2.147814 -0.202769 4 6 0 1.417602 -0.001686 -0.279183 5 1 0 1.808664 -0.002218 -1.295173 6 6 0 0.973296 -1.220237 0.255852 7 1 0 1.302444 -2.150948 -0.202071 8 1 0 0.815420 -1.290926 1.328831 9 6 0 -0.976083 -1.218007 -0.255779 10 1 0 -0.818516 -1.289235 -1.328768 11 1 0 -1.307288 -2.147907 0.202305 12 6 0 -1.417469 0.001592 0.279222 13 1 0 -1.808286 0.002014 1.295311 14 6 0 -0.973087 1.220243 -0.255641 15 1 0 -1.301984 2.150814 0.202738 16 1 0 -0.815673 1.291274 -1.328663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086832 0.000000 3 H 1.088239 1.822228 0.000000 4 C 1.403132 2.147260 2.153689 0.000000 5 H 2.141795 3.087502 2.463216 1.088653 0.000000 6 C 2.438293 2.733730 3.415495 1.403045 2.141749 7 H 3.415584 3.796498 4.298765 2.153726 2.463366 8 H 2.733611 2.580392 3.796394 2.147201 3.087507 9 C 3.163289 3.466823 4.067559 2.685090 3.211432 10 H 3.466531 4.048668 4.195227 2.785611 2.925681 11 H 4.067654 4.195692 5.045093 3.501874 4.068855 12 C 2.684938 2.785715 3.501788 2.889542 3.589801 13 H 3.211211 2.925685 4.068794 3.589624 4.448927 14 C 2.014987 2.392711 2.462313 2.684969 3.211414 15 H 2.462093 2.550831 2.640529 3.501664 4.068834 16 H 2.392733 3.119644 2.551073 2.785798 2.925985 6 7 8 9 10 6 C 0.000000 7 H 1.088235 0.000000 8 H 1.086833 1.822222 0.000000 9 C 2.015403 2.462712 2.392862 0.000000 10 H 2.392984 2.551561 3.119708 1.086833 0.000000 11 H 2.462622 2.640878 2.551346 1.088234 1.822197 12 C 2.684990 3.501857 2.785332 1.403022 2.147233 13 H 3.211164 4.068666 2.925175 2.141703 3.087516 14 C 3.163222 4.067658 3.466306 2.438252 2.733674 15 H 4.067395 5.045005 4.194885 3.415465 3.796470 16 H 3.466812 4.195774 4.048517 2.733734 2.580510 11 12 13 14 15 11 H 0.000000 12 C 2.153696 0.000000 13 H 2.463295 1.088657 0.000000 14 C 3.415530 1.403091 2.141750 0.000000 15 H 4.298725 2.153681 2.463209 1.088231 0.000000 16 H 3.796514 2.147262 3.087509 1.086831 1.822222 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 0.974439 1.218552 0.258858 2 1 0 0.813529 1.289856 1.331344 3 1 0 1.306746 2.148491 -0.198361 4 6 0 1.418485 -0.000952 -0.274448 5 1 0 1.812948 -0.001261 -1.289123 6 6 0 0.973015 -1.219741 0.259072 7 1 0 1.304171 -2.150274 -0.197765 8 1 0 0.811582 -1.290535 1.331515 9 6 0 -0.974641 -1.218499 -0.259085 10 1 0 -0.813444 -1.289623 -1.331541 11 1 0 -1.306902 -2.148580 0.197868 12 6 0 -1.418442 0.000861 0.274459 13 1 0 -1.812660 0.001061 1.289233 14 6 0 -0.972896 1.219752 -0.258888 15 1 0 -1.303803 2.150144 0.198404 16 1 0 -0.811925 1.290887 -1.331376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4987152 4.0224626 2.4455309 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1458050187 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= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 0.001565 -0.000255 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291296793 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 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 -0.003999876 -0.000226267 -0.000910928 2 1 0.000671530 -0.000241515 0.000016480 3 1 0.000564627 -0.000451270 0.000168836 4 6 0.003332935 -0.000011292 0.000768102 5 1 -0.000596405 -0.000001258 -0.000169757 6 6 -0.003950963 0.000237310 -0.000885680 7 1 0.000559628 0.000455070 0.000156217 8 1 0.000671867 0.000239318 0.000012838 9 6 0.003964229 0.000201860 0.000883549 10 1 -0.000667506 0.000248108 -0.000013206 11 1 -0.000561778 0.000455080 -0.000156044 12 6 -0.003347248 -0.000009918 -0.000752683 13 1 0.000592020 -0.000001204 0.000166842 14 6 0.004020559 -0.000202640 0.000902227 15 1 -0.000579278 -0.000448330 -0.000169920 16 1 -0.000674342 -0.000243052 -0.000016872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020559 RMS 0.001409546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001452025 RMS 0.000424004 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= -1.71D-03 DEPred=-1.75D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0777D-01 Trust test= 9.78D-01 RLast= 1.03D-01 DXMaxT set to 3.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.01610 0.02301 0.02327 0.03457 Eigenvalues --- 0.04341 0.04434 0.05949 0.05956 0.06189 Eigenvalues --- 0.06644 0.06932 0.06973 0.07006 0.07952 Eigenvalues --- 0.07993 0.08001 0.08020 0.08363 0.08728 Eigenvalues --- 0.09259 0.10506 0.11515 0.14321 0.14679 Eigenvalues --- 0.15020 0.17003 0.22082 0.36462 0.36482 Eigenvalues --- 0.36483 0.36486 0.36500 0.36613 0.36697 Eigenvalues --- 0.36698 0.36701 0.37715 0.43214 0.44740 Eigenvalues --- 0.47447 0.49272 RFO step: Lambda=-2.19163514D-04 EMin= 7.93322116D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00323823 RMS(Int)= 0.00003834 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05381 -0.00010 0.00000 0.00118 0.00117 2.05499 R2 2.05647 -0.00028 0.00000 0.00065 0.00064 2.05712 R3 2.65154 -0.00047 0.00000 0.00060 0.00060 2.65213 R4 3.80777 -0.00145 0.00000 -0.01767 -0.01766 3.79011 R5 2.05726 -0.00005 0.00000 0.00135 0.00135 2.05861 R6 2.65137 -0.00049 0.00000 0.00058 0.00058 2.65195 R7 2.05647 -0.00028 0.00000 0.00065 0.00065 2.05711 R8 2.05382 -0.00011 0.00000 0.00117 0.00116 2.05498 R9 3.80856 -0.00143 0.00000 -0.01731 -0.01731 3.79125 R10 2.05382 -0.00011 0.00000 0.00117 0.00116 2.05498 R11 2.05646 -0.00028 0.00000 0.00065 0.00065 2.05711 R12 2.65133 -0.00047 0.00000 0.00061 0.00061 2.65193 R13 2.05726 -0.00005 0.00000 0.00135 0.00135 2.05861 R14 2.65146 -0.00045 0.00000 0.00064 0.00064 2.65210 R15 2.05646 -0.00028 0.00000 0.00066 0.00066 2.05712 R16 2.05381 -0.00010 0.00000 0.00117 0.00117 2.05498 A1 1.98640 0.00011 0.00000 -0.00031 -0.00036 1.98605 A2 2.07024 -0.00009 0.00000 -0.00424 -0.00429 2.06595 A3 1.68146 0.00021 0.00000 0.00498 0.00499 1.68644 A4 2.07873 -0.00055 0.00000 -0.00415 -0.00419 2.07454 A5 1.75854 0.00038 0.00000 0.00458 0.00458 1.76312 A6 1.78104 0.00037 0.00000 0.00591 0.00594 1.78698 A7 2.05915 0.00021 0.00000 0.00023 0.00018 2.05932 A8 2.10596 -0.00064 0.00000 -0.00648 -0.00654 2.09942 A9 2.05920 0.00021 0.00000 0.00022 0.00016 2.05936 A10 2.07892 -0.00055 0.00000 -0.00420 -0.00424 2.07468 A11 2.07027 -0.00008 0.00000 -0.00418 -0.00423 2.06604 A12 1.78087 0.00036 0.00000 0.00587 0.00590 1.78676 A13 1.98640 0.00011 0.00000 -0.00025 -0.00029 1.98611 A14 1.75857 0.00038 0.00000 0.00452 0.00452 1.76309 A15 1.68121 0.00021 0.00000 0.00496 0.00497 1.68618 A16 1.68135 0.00020 0.00000 0.00490 0.00491 1.68626 A17 1.75847 0.00038 0.00000 0.00459 0.00459 1.76306 A18 1.78079 0.00036 0.00000 0.00593 0.00596 1.78674 A19 1.98636 0.00012 0.00000 -0.00020 -0.00025 1.98611 A20 2.07036 -0.00009 0.00000 -0.00428 -0.00433 2.06603 A21 2.07891 -0.00055 0.00000 -0.00419 -0.00423 2.07468 A22 2.05915 0.00022 0.00000 0.00025 0.00020 2.05935 A23 2.10598 -0.00065 0.00000 -0.00651 -0.00657 2.09941 A24 2.05913 0.00021 0.00000 0.00024 0.00019 2.05931 A25 1.78104 0.00036 0.00000 0.00590 0.00593 1.78697 A26 1.75830 0.00039 0.00000 0.00473 0.00473 1.76303 A27 1.68148 0.00021 0.00000 0.00497 0.00498 1.68646 A28 2.07879 -0.00055 0.00000 -0.00418 -0.00423 2.07456 A29 2.07031 -0.00009 0.00000 -0.00429 -0.00434 2.06597 A30 1.98641 0.00011 0.00000 -0.00030 -0.00035 1.98606 D1 -2.87922 0.00024 0.00000 -0.00151 -0.00152 -2.88074 D2 0.63145 0.00085 0.00000 0.01658 0.01656 0.64800 D3 -0.32916 -0.00067 0.00000 -0.01734 -0.01732 -0.34649 D4 -3.10168 -0.00007 0.00000 0.00074 0.00075 -3.10093 D5 1.58559 -0.00020 0.00000 -0.00957 -0.00957 1.57602 D6 -1.18693 0.00041 0.00000 0.00852 0.00850 -1.17843 D7 -1.15998 0.00034 0.00000 0.00380 0.00379 -1.15619 D8 0.98928 0.00003 0.00000 0.00320 0.00320 0.99248 D9 3.00963 0.00028 0.00000 0.00522 0.00521 3.01484 D10 3.10280 0.00009 0.00000 0.00182 0.00182 3.10462 D11 -1.03112 -0.00023 0.00000 0.00123 0.00123 -1.02989 D12 0.98923 0.00003 0.00000 0.00324 0.00324 0.99247 D13 0.95351 0.00041 0.00000 0.00242 0.00242 0.95593 D14 3.10277 0.00009 0.00000 0.00183 0.00183 3.10460 D15 -1.16006 0.00035 0.00000 0.00385 0.00384 -1.15622 D16 3.10177 0.00006 0.00000 -0.00103 -0.00104 3.10073 D17 -0.63097 -0.00085 0.00000 -0.01672 -0.01670 -0.64767 D18 1.18702 -0.00041 0.00000 -0.00868 -0.00867 1.17835 D19 0.32927 0.00066 0.00000 0.01705 0.01703 0.34630 D20 2.87971 -0.00024 0.00000 0.00136 0.00137 2.88108 D21 -1.58549 0.00019 0.00000 0.00940 0.00940 -1.57609 D22 1.15966 -0.00035 0.00000 -0.00359 -0.00358 1.15608 D23 -3.10322 -0.00009 0.00000 -0.00151 -0.00151 -3.10473 D24 -0.95386 -0.00041 0.00000 -0.00216 -0.00215 -0.95601 D25 -0.98978 -0.00003 0.00000 -0.00289 -0.00289 -0.99268 D26 1.03052 0.00023 0.00000 -0.00082 -0.00082 1.02970 D27 -3.10330 -0.00009 0.00000 -0.00146 -0.00146 -3.10476 D28 -3.01012 -0.00028 0.00000 -0.00492 -0.00491 -3.01503 D29 -0.98981 -0.00002 0.00000 -0.00284 -0.00284 -0.99266 D30 1.15955 -0.00034 0.00000 -0.00349 -0.00348 1.15607 D31 -1.58526 0.00019 0.00000 0.00929 0.00929 -1.57597 D32 1.18712 -0.00042 0.00000 -0.00873 -0.00872 1.17840 D33 2.87979 -0.00024 0.00000 0.00131 0.00132 2.88111 D34 -0.63101 -0.00085 0.00000 -0.01671 -0.01669 -0.64770 D35 0.32931 0.00066 0.00000 0.01707 0.01705 0.34636 D36 3.10169 0.00006 0.00000 -0.00095 -0.00096 3.10073 D37 -1.18707 0.00041 0.00000 0.00859 0.00858 -1.17849 D38 -3.10155 -0.00007 0.00000 0.00066 0.00067 -3.10088 D39 0.63136 0.00085 0.00000 0.01663 0.01661 0.64796 D40 1.58531 -0.00019 0.00000 -0.00942 -0.00942 1.57589 D41 -0.32916 -0.00067 0.00000 -0.01736 -0.01734 -0.34650 D42 -2.87945 0.00025 0.00000 -0.00139 -0.00140 -2.88084 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.009129 0.001800 NO RMS Displacement 0.003251 0.001200 NO Predicted change in Energy=-1.094781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971381 1.216033 0.254713 2 1 0 0.818983 1.284653 1.329246 3 1 0 1.307370 2.145576 -0.201429 4 6 0 1.421312 -0.001671 -0.278606 5 1 0 1.807313 -0.002149 -1.297294 6 6 0 0.968848 -1.218243 0.254896 7 1 0 1.302647 -2.148649 -0.201091 8 1 0 0.815979 -1.286346 1.329389 9 6 0 -0.971574 -1.216008 -0.254785 10 1 0 -0.818952 -1.284530 -1.329287 11 1 0 -1.307499 -2.145603 0.201289 12 6 0 -1.421187 0.001637 0.278659 13 1 0 -1.807072 0.002122 1.297393 14 6 0 -0.968470 1.218240 -0.254760 15 1 0 -1.302226 2.148600 0.201354 16 1 0 -0.815932 1.286443 -1.329295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087453 0.000000 3 H 1.088580 1.822821 0.000000 4 C 1.403449 2.145371 2.151653 0.000000 5 H 2.142773 3.087292 2.462435 1.089368 0.000000 6 C 2.434277 2.727852 3.411468 1.403352 2.142709 7 H 3.411536 3.789911 4.294228 2.151651 2.462481 8 H 2.727815 2.571001 3.789850 2.145336 3.087292 9 C 3.154281 3.459560 4.061611 2.683484 3.206633 10 H 3.459359 4.043678 4.190339 2.787193 2.922806 11 H 4.061619 4.190569 5.041225 3.503307 4.067211 12 C 2.683228 2.787153 3.503139 2.896611 3.592611 13 H 3.206331 2.922681 4.067015 3.592527 4.449292 14 C 2.005640 2.389241 2.458098 2.683246 3.206431 15 H 2.458012 2.553052 2.640500 3.503098 4.067051 16 H 2.389254 3.121024 2.553156 2.787194 2.922826 6 7 8 9 10 6 C 0.000000 7 H 1.088577 0.000000 8 H 1.087448 1.822851 0.000000 9 C 2.006245 2.458614 2.389540 0.000000 10 H 2.389615 2.553567 3.121147 1.087448 0.000000 11 H 2.458583 2.640981 2.553447 1.088575 1.822852 12 C 2.683457 3.503307 2.787085 1.403344 2.145321 13 H 3.206528 4.067139 2.922596 2.142698 3.087280 14 C 3.154267 4.061625 3.459297 2.434251 2.727787 15 H 4.061562 5.041198 4.190240 3.411449 3.789829 16 H 3.459560 4.190594 4.043635 2.727831 2.570975 11 12 13 14 15 11 H 0.000000 12 C 2.151639 0.000000 13 H 2.462466 1.089370 0.000000 14 C 3.411505 1.403429 2.142750 0.000000 15 H 4.294207 2.151646 2.462426 1.088579 0.000000 16 H 3.789890 2.145362 3.087285 1.087449 1.822823 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 0.968991 1.217010 0.258886 2 1 0 0.811916 1.285443 1.332757 3 1 0 1.305988 2.146908 -0.195788 4 6 0 1.422441 -0.000220 -0.272530 5 1 0 1.812807 -0.000275 -1.289554 6 6 0 0.968930 -1.217267 0.258995 7 1 0 1.305625 -2.147320 -0.195582 8 1 0 0.811523 -1.285558 1.332821 9 6 0 -0.969291 -1.216988 -0.259002 10 1 0 -0.811994 -1.285322 -1.332841 11 1 0 -1.306224 -2.146937 0.195604 12 6 0 -1.422423 0.000184 0.272541 13 1 0 -1.812673 0.000246 1.289611 14 6 0 -0.968659 1.217263 -0.258900 15 1 0 -1.305313 2.147270 0.195803 16 1 0 -0.811585 1.285653 -1.332770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5121930 4.0285673 2.4514656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3230417979 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= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000625 -0.000251 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291473561 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0093 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 -0.003130541 0.000637135 -0.000416374 2 1 0.000538813 -0.000031386 -0.000322877 3 1 0.000195823 -0.000335027 0.000361857 4 6 0.001698700 -0.000024575 -0.000219326 5 1 -0.000453982 -0.000000058 0.000373841 6 6 -0.003064419 -0.000610870 -0.000409600 7 1 0.000190106 0.000337530 0.000356376 8 1 0.000531162 0.000029865 -0.000326140 9 6 0.003062928 -0.000623941 0.000407060 10 1 -0.000527126 0.000030166 0.000326237 11 1 -0.000189990 0.000336160 -0.000356774 12 6 -0.001703564 -0.000025887 0.000228714 13 1 0.000451740 -0.000001197 -0.000375109 14 6 0.003140903 0.000646776 0.000415479 15 1 -0.000201241 -0.000334574 -0.000363547 16 1 -0.000539312 -0.000030118 0.000320185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140903 RMS 0.001020294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786909 RMS 0.000349255 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= -1.77D-04 DEPred=-1.09D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 5.1761D-01 1.9666D-01 Trust test= 1.61D+00 RLast= 6.56D-02 DXMaxT set to 3.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00792 0.01268 0.01614 0.02307 0.02814 Eigenvalues --- 0.03473 0.04408 0.05941 0.05946 0.06219 Eigenvalues --- 0.06268 0.06660 0.06990 0.06997 0.07064 Eigenvalues --- 0.07998 0.08008 0.08024 0.08609 0.09227 Eigenvalues --- 0.09294 0.10518 0.11572 0.14573 0.14922 Eigenvalues --- 0.16636 0.17001 0.22093 0.36482 0.36483 Eigenvalues --- 0.36486 0.36500 0.36572 0.36608 0.36697 Eigenvalues --- 0.36698 0.36701 0.40512 0.43247 0.44729 Eigenvalues --- 0.47447 0.51010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.09138811D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54813 -1.54813 Iteration 1 RMS(Cart)= 0.00997628 RMS(Int)= 0.00022591 Iteration 2 RMS(Cart)= 0.00014845 RMS(Int)= 0.00017576 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 -0.00040 0.00182 -0.00041 0.00141 2.05640 R2 2.05712 -0.00037 0.00100 -0.00009 0.00091 2.05803 R3 2.65213 0.00041 0.00093 0.00514 0.00606 2.65820 R4 3.79011 -0.00179 -0.02735 -0.04716 -0.07451 3.71560 R5 2.05861 -0.00050 0.00209 -0.00117 0.00092 2.05953 R6 2.65195 0.00038 0.00090 0.00500 0.00590 2.65785 R7 2.05711 -0.00038 0.00100 -0.00010 0.00091 2.05802 R8 2.05498 -0.00040 0.00180 -0.00042 0.00138 2.05636 R9 3.79125 -0.00175 -0.02679 -0.04624 -0.07303 3.71822 R10 2.05498 -0.00040 0.00180 -0.00042 0.00138 2.05636 R11 2.05711 -0.00038 0.00100 -0.00010 0.00090 2.05801 R12 2.65193 0.00039 0.00094 0.00501 0.00595 2.65788 R13 2.05861 -0.00050 0.00209 -0.00117 0.00091 2.05952 R14 2.65210 0.00042 0.00099 0.00517 0.00616 2.65826 R15 2.05712 -0.00037 0.00102 -0.00009 0.00093 2.05804 R16 2.05498 -0.00040 0.00181 -0.00040 0.00141 2.05639 A1 1.98605 -0.00007 -0.00056 -0.00404 -0.00498 1.98106 A2 2.06595 -0.00013 -0.00664 -0.00410 -0.01111 2.05484 A3 1.68644 0.00029 0.00772 0.00776 0.01554 1.70198 A4 2.07454 -0.00010 -0.00649 -0.00067 -0.00748 2.06707 A5 1.76312 0.00017 0.00709 0.00478 0.01187 1.77499 A6 1.78698 0.00006 0.00919 0.00265 0.01199 1.79897 A7 2.05932 0.00000 0.00027 -0.00200 -0.00209 2.05724 A8 2.09942 -0.00007 -0.01013 -0.00031 -0.01081 2.08861 A9 2.05936 0.00000 0.00025 -0.00200 -0.00210 2.05726 A10 2.07468 -0.00010 -0.00656 -0.00063 -0.00750 2.06718 A11 2.06604 -0.00012 -0.00655 -0.00400 -0.01092 2.05513 A12 1.78676 0.00006 0.00913 0.00253 0.01182 1.79858 A13 1.98611 -0.00007 -0.00045 -0.00395 -0.00478 1.98133 A14 1.76309 0.00017 0.00700 0.00471 0.01170 1.77479 A15 1.68618 0.00029 0.00769 0.00757 0.01533 1.70150 A16 1.68626 0.00028 0.00761 0.00749 0.01516 1.70143 A17 1.76306 0.00018 0.00710 0.00474 0.01184 1.77490 A18 1.78674 0.00005 0.00922 0.00256 0.01193 1.79868 A19 1.98611 -0.00007 -0.00038 -0.00395 -0.00471 1.98140 A20 2.06603 -0.00012 -0.00670 -0.00398 -0.01105 2.05498 A21 2.07468 -0.00010 -0.00655 -0.00063 -0.00750 2.06718 A22 2.05935 0.00000 0.00031 -0.00199 -0.00203 2.05732 A23 2.09941 -0.00007 -0.01017 -0.00032 -0.01085 2.08856 A24 2.05931 0.00000 0.00029 -0.00199 -0.00205 2.05726 A25 1.78697 0.00006 0.00919 0.00266 0.01200 1.79897 A26 1.76303 0.00018 0.00732 0.00488 0.01221 1.77523 A27 1.68646 0.00029 0.00771 0.00775 0.01553 1.70199 A28 2.07456 -0.00010 -0.00654 -0.00070 -0.00758 2.06699 A29 2.06597 -0.00013 -0.00671 -0.00412 -0.01120 2.05477 A30 1.98606 -0.00007 -0.00054 -0.00405 -0.00499 1.98107 D1 -2.88074 0.00020 -0.00235 0.00154 -0.00091 -2.88165 D2 0.64800 0.00041 0.02563 0.01425 0.03971 0.68771 D3 -0.34649 -0.00035 -0.02682 -0.01517 -0.04185 -0.38833 D4 -3.10093 -0.00013 0.00116 -0.00246 -0.00123 -3.10216 D5 1.57602 -0.00014 -0.01481 -0.00785 -0.02264 1.55338 D6 -1.17843 0.00007 0.01317 0.00486 0.01798 -1.16045 D7 -1.15619 0.00005 0.00587 -0.00064 0.00519 -1.15100 D8 0.99248 0.00003 0.00496 0.00149 0.00644 0.99892 D9 3.01484 0.00008 0.00807 0.00047 0.00850 3.02334 D10 3.10462 0.00001 0.00282 0.00039 0.00320 3.10782 D11 -1.02989 -0.00002 0.00191 0.00252 0.00445 -1.02544 D12 0.99247 0.00003 0.00502 0.00150 0.00651 0.99898 D13 0.95593 0.00003 0.00374 -0.00174 0.00199 0.95792 D14 3.10460 0.00001 0.00284 0.00039 0.00323 3.10784 D15 -1.15622 0.00005 0.00594 -0.00062 0.00530 -1.15092 D16 3.10073 0.00013 -0.00161 0.00210 0.00043 3.10117 D17 -0.64767 -0.00041 -0.02585 -0.01420 -0.03988 -0.68755 D18 1.17835 -0.00008 -0.01343 -0.00507 -0.01845 1.15990 D19 0.34630 0.00034 0.02637 0.01482 0.04105 0.38734 D20 2.88108 -0.00020 0.00212 -0.00148 0.00074 2.88181 D21 -1.57609 0.00013 0.01455 0.00765 0.02217 -1.55392 D22 1.15608 -0.00005 -0.00555 0.00088 -0.00464 1.15144 D23 -3.10473 -0.00001 -0.00234 -0.00014 -0.00249 -3.10722 D24 -0.95601 -0.00003 -0.00333 0.00197 -0.00135 -0.95735 D25 -0.99268 -0.00003 -0.00448 -0.00122 -0.00568 -0.99836 D26 1.02970 0.00002 -0.00127 -0.00224 -0.00353 1.02617 D27 -3.10476 -0.00001 -0.00226 -0.00012 -0.00239 -3.10715 D28 -3.01503 -0.00008 -0.00760 -0.00021 -0.00778 -3.02280 D29 -0.99266 -0.00003 -0.00440 -0.00123 -0.00562 -0.99828 D30 1.15607 -0.00005 -0.00539 0.00088 -0.00448 1.15159 D31 -1.57597 0.00013 0.01438 0.00755 0.02190 -1.55407 D32 1.17840 -0.00008 -0.01350 -0.00511 -0.01856 1.15984 D33 2.88111 -0.00020 0.00204 -0.00150 0.00064 2.88175 D34 -0.64770 -0.00041 -0.02584 -0.01416 -0.03982 -0.68752 D35 0.34636 0.00034 0.02639 0.01477 0.04103 0.38738 D36 3.10073 0.00013 -0.00149 0.00211 0.00056 3.10129 D37 -1.17849 0.00008 0.01329 0.00491 0.01815 -1.16034 D38 -3.10088 -0.00013 0.00103 -0.00253 -0.00143 -3.10231 D39 0.64796 0.00041 0.02571 0.01429 0.03983 0.68779 D40 1.57589 -0.00014 -0.01459 -0.00775 -0.02230 1.55359 D41 -0.34650 -0.00035 -0.02684 -0.01519 -0.04189 -0.38839 D42 -2.88084 0.00020 -0.00216 0.00164 -0.00063 -2.88147 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.037103 0.001800 NO RMS Displacement 0.009966 0.001200 NO Predicted change in Energy=-2.259438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951834 1.214962 0.251705 2 1 0 0.813774 1.278951 1.329213 3 1 0 1.300357 2.143839 -0.197489 4 6 0 1.419650 -0.001626 -0.277211 5 1 0 1.793146 -0.001967 -1.301070 6 6 0 0.949768 -1.217203 0.251701 7 1 0 1.295859 -2.146754 -0.197967 8 1 0 0.811362 -1.281135 1.329145 9 6 0 -0.952393 -1.214978 -0.251517 10 1 0 -0.814051 -1.279132 -1.328956 11 1 0 -1.300754 -2.143703 0.198095 12 6 0 -1.419542 0.001722 0.277284 13 1 0 -1.793226 0.002342 1.301071 14 6 0 -0.948836 1.217194 -0.251714 15 1 0 -1.295400 2.146887 0.197326 16 1 0 -0.810627 1.280707 -1.329227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088200 0.000000 3 H 1.089063 1.820883 0.000000 4 C 1.406658 2.141859 2.150257 0.000000 5 H 2.144721 3.085175 2.462766 1.089856 0.000000 6 C 2.432166 2.722189 3.409002 1.406473 2.144571 7 H 3.409060 3.781552 4.290596 2.150158 2.462568 8 H 2.722335 2.560087 3.781558 2.141854 3.085158 9 C 3.127926 3.440601 4.044682 2.664483 3.179770 10 H 3.440544 4.032303 4.179434 2.779858 2.903343 11 H 4.044459 4.179140 5.030435 3.494997 4.050524 12 C 2.663837 2.779491 3.494556 2.892834 3.579466 13 H 3.179147 2.902925 4.049932 3.579604 4.430939 14 C 1.966210 2.368531 2.433203 2.663812 3.178988 15 H 2.433414 2.546193 2.625613 3.494680 4.049924 16 H 2.368531 3.115443 2.545993 2.779433 2.902702 6 7 8 9 10 6 C 0.000000 7 H 1.089057 0.000000 8 H 1.088177 1.821017 0.000000 9 C 1.967600 2.434278 2.369325 0.000000 10 H 2.369255 2.546297 3.115682 1.088177 0.000000 11 H 2.434363 2.626646 2.546435 1.089053 1.821057 12 C 2.664594 3.495027 2.780120 1.406492 2.141779 13 H 3.180014 4.050701 2.903788 2.144621 3.085126 14 C 3.128004 4.044464 3.440793 2.432174 2.722179 15 H 4.044854 5.030530 4.179808 3.408996 3.781381 16 H 3.440622 4.179057 4.032471 2.722131 2.559841 11 12 13 14 15 11 H 0.000000 12 C 2.150170 0.000000 13 H 2.462640 1.089853 0.000000 14 C 3.409076 1.406689 2.144761 0.000000 15 H 4.290593 2.150241 2.462754 1.089070 0.000000 16 H 3.781470 2.141835 3.085155 1.088196 1.820889 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 0.946953 1.217244 0.258635 2 1 0 0.800896 1.280842 1.335112 3 1 0 1.296481 2.146989 -0.187977 4 6 0 1.421558 0.001824 -0.266903 5 1 0 1.802499 0.002443 -1.288015 6 6 0 0.950789 -1.214918 0.258531 7 1 0 1.302400 -2.143603 -0.188637 8 1 0 0.804697 -1.279242 1.334937 9 6 0 -0.947657 -1.217283 -0.258524 10 1 0 -0.801318 -1.281044 -1.334929 11 1 0 -1.297027 -2.146873 0.188507 12 6 0 -1.421595 -0.001747 0.266905 13 1 0 -1.802725 -0.002088 1.287943 14 6 0 -0.950001 1.214891 -0.258609 15 1 0 -1.302081 2.143717 0.187928 16 1 0 -0.804105 1.278796 -1.335085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5238318 4.1000344 2.4793650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1221961206 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= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000006 0.001849 -0.000702 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291725128 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0092 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 -0.000719719 0.000530377 0.000532385 2 1 0.000380554 0.000358601 -0.000440430 3 1 -0.000211837 -0.000175863 0.000340962 4 6 -0.000087830 -0.000071214 -0.001430157 5 1 0.000120312 0.000002832 0.000821947 6 6 -0.000568293 -0.000454812 0.000504006 7 1 -0.000223979 0.000173069 0.000348197 8 1 0.000350365 -0.000358841 -0.000445499 9 6 0.000542430 -0.000427204 -0.000506954 10 1 -0.000351255 -0.000370800 0.000446396 11 1 0.000228397 0.000169233 -0.000348930 12 6 0.000104164 -0.000070912 0.001421874 13 1 -0.000117045 0.000001040 -0.000819931 14 6 0.000703255 0.000505456 -0.000520404 15 1 0.000226873 -0.000175135 -0.000340690 16 1 -0.000376393 0.000364173 0.000437227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430157 RMS 0.000494346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739399 RMS 0.000264816 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= -2.52D-04 DEPred=-2.26D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.1761D-01 5.2969D-01 Trust test= 1.11D+00 RLast= 1.77D-01 DXMaxT set to 5.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00798 0.01215 0.01597 0.02321 0.02719 Eigenvalues --- 0.03503 0.04349 0.05906 0.05910 0.06195 Eigenvalues --- 0.06287 0.06672 0.06960 0.07088 0.07200 Eigenvalues --- 0.08008 0.08023 0.08029 0.08649 0.09261 Eigenvalues --- 0.09368 0.10543 0.11695 0.14346 0.14700 Eigenvalues --- 0.17010 0.17033 0.22111 0.36482 0.36483 Eigenvalues --- 0.36486 0.36500 0.36577 0.36610 0.36697 Eigenvalues --- 0.36698 0.36701 0.40271 0.43255 0.44691 Eigenvalues --- 0.47447 0.51425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.23999668D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25437 -0.67207 0.41770 Iteration 1 RMS(Cart)= 0.00226093 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 -0.00046 -0.00013 -0.00063 -0.00077 2.05563 R2 2.05803 -0.00036 -0.00004 -0.00061 -0.00065 2.05738 R3 2.65820 0.00074 0.00129 0.00118 0.00247 2.66067 R4 3.71560 -0.00047 -0.01158 -0.00244 -0.01401 3.70159 R5 2.05953 -0.00073 -0.00033 -0.00126 -0.00159 2.05794 R6 2.65785 0.00066 0.00126 0.00099 0.00225 2.66010 R7 2.05802 -0.00036 -0.00004 -0.00063 -0.00067 2.05735 R8 2.05636 -0.00046 -0.00014 -0.00064 -0.00077 2.05558 R9 3.71822 -0.00039 -0.01135 -0.00148 -0.01283 3.70540 R10 2.05636 -0.00046 -0.00013 -0.00064 -0.00078 2.05558 R11 2.05801 -0.00036 -0.00004 -0.00062 -0.00066 2.05735 R12 2.65788 0.00065 0.00126 0.00096 0.00222 2.66010 R13 2.05952 -0.00073 -0.00033 -0.00126 -0.00159 2.05793 R14 2.65826 0.00073 0.00130 0.00116 0.00246 2.66071 R15 2.05804 -0.00036 -0.00004 -0.00062 -0.00066 2.05738 R16 2.05639 -0.00046 -0.00013 -0.00063 -0.00076 2.05564 A1 1.98106 -0.00023 -0.00112 -0.00284 -0.00392 1.97714 A2 2.05484 0.00004 -0.00103 0.00103 0.00003 2.05487 A3 1.70198 0.00026 0.00187 0.00309 0.00495 1.70693 A4 2.06707 0.00015 -0.00015 -0.00087 -0.00098 2.06609 A5 1.77499 -0.00007 0.00111 0.00032 0.00143 1.77642 A6 1.79897 -0.00012 0.00057 0.00093 0.00147 1.80043 A7 2.05724 -0.00003 -0.00061 0.00080 0.00026 2.05749 A8 2.08861 0.00012 -0.00002 -0.00105 -0.00101 2.08760 A9 2.05726 -0.00002 -0.00060 0.00084 0.00030 2.05756 A10 2.06718 0.00015 -0.00014 -0.00071 -0.00081 2.06637 A11 2.05513 0.00005 -0.00101 0.00108 0.00011 2.05524 A12 1.79858 -0.00012 0.00054 0.00080 0.00131 1.79989 A13 1.98133 -0.00023 -0.00109 -0.00280 -0.00386 1.97747 A14 1.77479 -0.00007 0.00109 0.00030 0.00138 1.77618 A15 1.70150 0.00023 0.00182 0.00282 0.00464 1.70614 A16 1.70143 0.00023 0.00180 0.00284 0.00463 1.70606 A17 1.77490 -0.00007 0.00110 0.00023 0.00133 1.77622 A18 1.79868 -0.00013 0.00055 0.00072 0.00124 1.79992 A19 1.98140 -0.00024 -0.00110 -0.00284 -0.00390 1.97750 A20 2.05498 0.00006 -0.00100 0.00120 0.00023 2.05522 A21 2.06718 0.00016 -0.00014 -0.00070 -0.00080 2.06637 A22 2.05732 -0.00002 -0.00060 0.00081 0.00026 2.05758 A23 2.08856 0.00013 -0.00002 -0.00102 -0.00098 2.08758 A24 2.05726 -0.00003 -0.00060 0.00080 0.00026 2.05752 A25 1.79897 -0.00012 0.00057 0.00095 0.00149 1.80046 A26 1.77523 -0.00008 0.00113 0.00020 0.00133 1.77656 A27 1.70199 0.00026 0.00187 0.00309 0.00495 1.70694 A28 2.06699 0.00016 -0.00016 -0.00083 -0.00095 2.06603 A29 2.05477 0.00004 -0.00104 0.00105 0.00005 2.05482 A30 1.98107 -0.00024 -0.00112 -0.00285 -0.00393 1.97713 D1 -2.88165 0.00026 0.00040 0.00755 0.00796 -2.87370 D2 0.68771 0.00007 0.00318 0.00582 0.00902 0.69673 D3 -0.38833 0.00011 -0.00341 0.00227 -0.00115 -0.38949 D4 -3.10216 -0.00008 -0.00063 0.00054 -0.00009 -3.10225 D5 1.55338 0.00001 -0.00176 0.00289 0.00113 1.55451 D6 -1.16045 -0.00018 0.00102 0.00116 0.00219 -1.15825 D7 -1.15100 -0.00013 -0.00026 -0.00208 -0.00233 -1.15334 D8 0.99892 -0.00004 0.00030 -0.00253 -0.00224 0.99668 D9 3.02334 -0.00024 -0.00001 -0.00456 -0.00457 3.01877 D10 3.10782 0.00005 0.00006 -0.00009 -0.00003 3.10779 D11 -1.02544 0.00014 0.00062 -0.00054 0.00007 -1.02538 D12 0.99898 -0.00005 0.00030 -0.00257 -0.00227 0.99671 D13 0.95792 -0.00004 -0.00050 0.00037 -0.00013 0.95779 D14 3.10784 0.00006 0.00006 -0.00009 -0.00003 3.10781 D15 -1.15092 -0.00014 -0.00026 -0.00212 -0.00236 -1.15329 D16 3.10117 0.00008 0.00054 -0.00063 -0.00008 3.10108 D17 -0.68755 -0.00005 -0.00317 -0.00550 -0.00869 -0.69624 D18 1.15990 0.00017 -0.00107 -0.00121 -0.00229 1.15761 D19 0.38734 -0.00011 0.00333 -0.00235 0.00099 0.38834 D20 2.88181 -0.00024 -0.00038 -0.00722 -0.00761 2.87420 D21 -1.55392 -0.00002 0.00171 -0.00293 -0.00121 -1.55513 D22 1.15144 0.00014 0.00032 0.00205 0.00236 1.15379 D23 -3.10722 -0.00006 0.00000 -0.00005 -0.00005 -3.10727 D24 -0.95735 0.00003 0.00056 -0.00043 0.00011 -0.95724 D25 -0.99836 0.00005 -0.00024 0.00239 0.00215 -0.99621 D26 1.02617 -0.00016 -0.00055 0.00029 -0.00025 1.02591 D27 -3.10715 -0.00006 0.00000 -0.00009 -0.00009 -3.10724 D28 -3.02280 0.00024 0.00007 0.00442 0.00449 -3.01831 D29 -0.99828 0.00004 -0.00024 0.00233 0.00209 -0.99619 D30 1.15159 0.00013 0.00031 0.00194 0.00225 1.15384 D31 -1.55407 -0.00002 0.00169 -0.00288 -0.00119 -1.55526 D32 1.15984 0.00017 -0.00108 -0.00119 -0.00228 1.15756 D33 2.88175 -0.00024 -0.00039 -0.00719 -0.00759 2.87417 D34 -0.68752 -0.00005 -0.00316 -0.00550 -0.00868 -0.69620 D35 0.38738 -0.00012 0.00332 -0.00243 0.00090 0.38829 D36 3.10129 0.00007 0.00055 -0.00074 -0.00019 3.10110 D37 -1.16034 -0.00019 0.00103 0.00109 0.00214 -1.15820 D38 -3.10231 -0.00008 -0.00064 0.00059 -0.00006 -3.10237 D39 0.68779 0.00006 0.00319 0.00578 0.00900 0.69679 D40 1.55359 0.00000 -0.00174 0.00278 0.00104 1.55463 D41 -0.38839 0.00011 -0.00341 0.00227 -0.00116 -0.38954 D42 -2.88147 0.00025 0.00042 0.00747 0.00790 -2.87357 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.006974 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-1.791469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948147 1.215707 0.251153 2 1 0 0.815065 1.282062 1.328736 3 1 0 1.298156 2.144036 -0.197183 4 6 0 1.418502 -0.001632 -0.277261 5 1 0 1.793877 -0.001954 -1.299534 6 6 0 0.946350 -1.217904 0.251198 7 1 0 1.293873 -2.146964 -0.197523 8 1 0 0.812599 -1.284131 1.328678 9 6 0 -0.949044 -1.215709 -0.251051 10 1 0 -0.815359 -1.282270 -1.328517 11 1 0 -1.298771 -2.143934 0.197685 12 6 0 -1.418392 0.001690 0.277318 13 1 0 -1.793892 0.002304 1.299542 14 6 0 -0.945145 1.217907 -0.251158 15 1 0 -1.293125 2.147059 0.197059 16 1 0 -0.811918 1.283839 -1.328750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087795 0.000000 3 H 1.088718 1.817912 0.000000 4 C 1.407966 2.142716 2.150532 0.000000 5 H 2.145365 3.084570 2.462964 1.089013 0.000000 6 C 2.433611 2.725463 3.409905 1.407663 2.145136 7 H 3.410043 3.783774 4.291003 2.150429 2.462824 8 H 2.725550 2.566194 3.783695 2.142653 3.084539 9 C 3.124633 3.441899 4.042364 2.660817 3.177442 10 H 3.441686 4.036716 4.181680 2.781242 2.906573 11 H 4.042114 4.181510 5.028582 3.492650 4.048977 12 C 2.659893 2.780857 3.492053 2.890595 3.578429 13 H 3.176514 2.906078 4.048205 3.578519 4.430271 14 C 1.958795 2.366119 2.427557 2.659846 3.176381 15 H 2.427683 2.544283 2.621102 3.492101 4.048164 16 H 2.366129 3.115976 2.544170 2.780798 2.905906 6 7 8 9 10 6 C 0.000000 7 H 1.088704 0.000000 8 H 1.087767 1.818075 0.000000 9 C 1.960811 2.429152 2.367195 0.000000 10 H 2.367121 2.544741 3.116238 1.087766 0.000000 11 H 2.429190 2.622594 2.544855 1.088703 1.818088 12 C 2.660845 3.492646 2.781369 1.407665 2.142641 13 H 3.177555 4.049056 2.906813 2.145149 3.084535 14 C 3.124626 4.042084 3.441764 2.433619 2.725515 15 H 4.042419 5.028607 4.181830 3.409898 3.783641 16 H 3.441868 4.181440 4.036762 2.725432 2.566111 11 12 13 14 15 11 H 0.000000 12 C 2.150431 0.000000 13 H 2.462838 1.089010 0.000000 14 C 3.410057 1.407989 2.145398 0.000000 15 H 4.290997 2.150521 2.462968 1.088720 0.000000 16 H 3.783735 2.142701 3.084562 1.087796 1.817911 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 0.944578 1.216896 0.258419 2 1 0 0.803148 1.283045 1.334950 3 1 0 1.296834 2.145686 -0.187196 4 6 0 1.420523 0.000175 -0.266401 5 1 0 1.803730 0.000366 -1.285764 6 6 0 0.945880 -1.216715 0.258391 7 1 0 1.298019 -2.145317 -0.187674 8 1 0 0.803952 -1.283149 1.334811 9 6 0 -0.945606 -1.216917 -0.258385 10 1 0 -0.803574 -1.283271 -1.334795 11 1 0 -1.297583 -2.145602 0.187632 12 6 0 -1.420544 -0.000135 0.266397 13 1 0 -1.803876 -0.000034 1.285711 14 6 0 -0.944806 1.216702 -0.258403 15 1 0 -1.297398 2.145395 0.187154 16 1 0 -0.803400 1.282840 -1.334939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5199907 4.1145401 2.4828948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2179388569 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= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000223 0.000577 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291751572 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0092 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 -0.000267360 -0.000010643 0.000135546 2 1 0.000089791 0.000126767 -0.000101861 3 1 -0.000051457 0.000017772 0.000019322 4 6 -0.000297027 -0.000094363 -0.000457309 5 1 0.000159302 0.000002470 0.000291238 6 6 -0.000029269 0.000107903 0.000130956 7 1 -0.000070899 -0.000019778 0.000017813 8 1 0.000051564 -0.000127821 -0.000110909 9 6 0.000030042 0.000113752 -0.000129764 10 1 -0.000055686 -0.000130792 0.000110484 11 1 0.000071878 -0.000021283 -0.000018323 12 6 0.000305194 -0.000086103 0.000450227 13 1 -0.000157309 0.000003305 -0.000289482 14 6 0.000246686 -0.000030285 -0.000132841 15 1 0.000060593 0.000019616 -0.000017726 16 1 -0.000086042 0.000129481 0.000102629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457309 RMS 0.000158792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270511 RMS 0.000069317 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= -2.64D-05 DEPred=-1.79D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 8.7051D-01 1.0529D-01 Trust test= 1.48D+00 RLast= 3.51D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00800 0.01272 0.01581 0.02226 0.02321 Eigenvalues --- 0.03500 0.04341 0.05900 0.05909 0.05955 Eigenvalues --- 0.06287 0.06667 0.06946 0.07073 0.07119 Eigenvalues --- 0.08009 0.08014 0.08026 0.08131 0.09295 Eigenvalues --- 0.09382 0.10548 0.11713 0.14339 0.14692 Eigenvalues --- 0.16642 0.17012 0.22107 0.36297 0.36482 Eigenvalues --- 0.36483 0.36486 0.36500 0.36643 0.36697 Eigenvalues --- 0.36698 0.36701 0.38291 0.43246 0.44656 Eigenvalues --- 0.47447 0.50954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.56552826D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39826 -0.40115 -0.07847 0.08136 Iteration 1 RMS(Cart)= 0.00141476 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05563 -0.00010 -0.00040 0.00013 -0.00028 2.05536 R2 2.05738 -0.00001 -0.00031 0.00034 0.00002 2.05740 R3 2.66067 0.00013 0.00092 -0.00021 0.00071 2.66138 R4 3.70159 -0.00027 -0.00393 -0.00261 -0.00654 3.69505 R5 2.05794 -0.00022 -0.00075 -0.00004 -0.00079 2.05715 R6 2.66010 0.00003 0.00083 -0.00048 0.00035 2.66045 R7 2.05735 -0.00001 -0.00032 0.00033 0.00001 2.05736 R8 2.05558 -0.00011 -0.00041 0.00011 -0.00029 2.05529 R9 3.70540 -0.00015 -0.00349 -0.00105 -0.00454 3.70086 R10 2.05558 -0.00011 -0.00041 0.00011 -0.00029 2.05529 R11 2.05735 -0.00001 -0.00032 0.00033 0.00001 2.05736 R12 2.66010 0.00003 0.00082 -0.00047 0.00034 2.66044 R13 2.05793 -0.00022 -0.00075 -0.00004 -0.00078 2.05715 R14 2.66071 0.00012 0.00091 -0.00024 0.00067 2.66139 R15 2.05738 -0.00001 -0.00032 0.00034 0.00002 2.05740 R16 2.05564 -0.00010 -0.00040 0.00012 -0.00028 2.05536 A1 1.97714 -0.00006 -0.00152 0.00000 -0.00149 1.97565 A2 2.05487 0.00003 0.00039 0.00029 0.00071 2.05558 A3 1.70693 0.00004 0.00152 -0.00005 0.00147 1.70840 A4 2.06609 0.00003 -0.00003 -0.00056 -0.00057 2.06552 A5 1.77642 -0.00003 0.00016 0.00004 0.00020 1.77662 A6 1.80043 -0.00002 0.00007 0.00044 0.00049 1.80092 A7 2.05749 0.00001 0.00009 0.00041 0.00053 2.05802 A8 2.08760 0.00002 0.00016 -0.00018 0.00001 2.08761 A9 2.05756 0.00001 0.00011 0.00045 0.00058 2.05814 A10 2.06637 0.00004 0.00004 -0.00037 -0.00031 2.06606 A11 2.05524 0.00005 0.00042 0.00047 0.00091 2.05615 A12 1.79989 -0.00003 0.00001 0.00016 0.00015 1.80005 A13 1.97747 -0.00006 -0.00150 0.00011 -0.00137 1.97610 A14 1.77618 -0.00002 0.00015 -0.00006 0.00009 1.77627 A15 1.70614 0.00001 0.00140 -0.00042 0.00097 1.70712 A16 1.70606 0.00002 0.00140 -0.00036 0.00103 1.70709 A17 1.77622 -0.00003 0.00012 -0.00006 0.00006 1.77628 A18 1.79992 -0.00003 -0.00002 0.00017 0.00013 1.80005 A19 1.97750 -0.00006 -0.00152 0.00010 -0.00140 1.97610 A20 2.05522 0.00005 0.00048 0.00044 0.00094 2.05616 A21 2.06637 0.00004 0.00005 -0.00038 -0.00031 2.06606 A22 2.05758 0.00001 0.00009 0.00045 0.00057 2.05815 A23 2.08758 0.00002 0.00018 -0.00017 0.00003 2.08762 A24 2.05752 0.00000 0.00009 0.00039 0.00050 2.05802 A25 1.80046 -0.00002 0.00008 0.00041 0.00047 1.80093 A26 1.77656 -0.00003 0.00011 -0.00003 0.00008 1.77664 A27 1.70694 0.00004 0.00152 -0.00007 0.00145 1.70839 A28 2.06603 0.00004 -0.00001 -0.00053 -0.00052 2.06551 A29 2.05482 0.00003 0.00040 0.00033 0.00076 2.05558 A30 1.97713 -0.00006 -0.00152 0.00001 -0.00149 1.97564 D1 -2.87370 0.00010 0.00329 0.00255 0.00585 -2.86785 D2 0.69673 0.00000 0.00213 0.00073 0.00287 0.69960 D3 -0.38949 0.00008 0.00107 0.00214 0.00320 -0.38629 D4 -3.10225 -0.00002 -0.00009 0.00032 0.00022 -3.10203 D5 1.55451 0.00005 0.00129 0.00222 0.00351 1.55801 D6 -1.15825 -0.00005 0.00013 0.00040 0.00053 -1.15772 D7 -1.15334 -0.00004 -0.00125 -0.00047 -0.00172 -1.15505 D8 0.99668 -0.00003 -0.00117 -0.00090 -0.00207 0.99461 D9 3.01877 -0.00008 -0.00227 -0.00092 -0.00319 3.01558 D10 3.10779 0.00001 -0.00017 -0.00046 -0.00063 3.10716 D11 -1.02538 0.00003 -0.00009 -0.00090 -0.00099 -1.02636 D12 0.99671 -0.00003 -0.00119 -0.00092 -0.00211 0.99461 D13 0.95779 0.00000 -0.00025 -0.00004 -0.00029 0.95750 D14 3.10781 0.00001 -0.00017 -0.00047 -0.00064 3.10717 D15 -1.15329 -0.00005 -0.00127 -0.00049 -0.00176 -1.15505 D16 3.10108 0.00000 0.00005 -0.00074 -0.00068 3.10040 D17 -0.69624 0.00002 -0.00199 -0.00038 -0.00238 -0.69862 D18 1.15761 0.00003 -0.00015 -0.00060 -0.00076 1.15685 D19 0.38834 -0.00010 -0.00111 -0.00254 -0.00364 0.38470 D20 2.87420 -0.00008 -0.00314 -0.00219 -0.00534 2.86886 D21 -1.55513 -0.00006 -0.00131 -0.00241 -0.00372 -1.55885 D22 1.15379 0.00004 0.00124 0.00049 0.00173 1.15553 D23 -3.10727 -0.00002 0.00011 0.00047 0.00059 -3.10668 D24 -0.95724 -0.00001 0.00022 0.00010 0.00032 -0.95692 D25 -0.99621 0.00003 0.00111 0.00087 0.00197 -0.99423 D26 1.02591 -0.00004 -0.00002 0.00085 0.00083 1.02674 D27 -3.10724 -0.00002 0.00009 0.00047 0.00056 -3.10668 D28 -3.01831 0.00009 0.00221 0.00089 0.00310 -3.01521 D29 -0.99619 0.00002 0.00108 0.00087 0.00195 -0.99424 D30 1.15384 0.00004 0.00119 0.00050 0.00169 1.15552 D31 -1.55526 -0.00006 -0.00129 -0.00235 -0.00364 -1.55890 D32 1.15756 0.00004 -0.00015 -0.00057 -0.00072 1.15683 D33 2.87417 -0.00008 -0.00313 -0.00220 -0.00533 2.86884 D34 -0.69620 0.00002 -0.00199 -0.00042 -0.00241 -0.69862 D35 0.38829 -0.00010 -0.00115 -0.00249 -0.00362 0.38466 D36 3.10110 0.00000 0.00000 -0.00071 -0.00070 3.10040 D37 -1.15820 -0.00006 0.00010 0.00039 0.00050 -1.15770 D38 -3.10237 -0.00002 -0.00007 0.00040 0.00033 -3.10204 D39 0.69679 -0.00001 0.00212 0.00069 0.00282 0.69961 D40 1.55463 0.00004 0.00125 0.00219 0.00343 1.55806 D41 -0.38954 0.00009 0.00107 0.00220 0.00326 -0.38628 D42 -2.87357 0.00009 0.00326 0.00249 0.00576 -2.86781 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004120 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-4.088890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946478 1.215963 0.250601 2 1 0 0.815141 1.283986 1.328145 3 1 0 1.296750 2.144011 -0.198142 4 6 0 1.417498 -0.001649 -0.277592 5 1 0 1.796058 -0.001940 -1.298246 6 6 0 0.945219 -1.218139 0.250744 7 1 0 1.292872 -2.146975 -0.198351 8 1 0 0.812720 -1.285989 1.328120 9 6 0 -0.947927 -1.215958 -0.250614 10 1 0 -0.815562 -1.284194 -1.327981 11 1 0 -1.297747 -2.143952 0.198537 12 6 0 -1.417384 0.001661 0.277636 13 1 0 -1.795988 0.002314 1.298273 14 6 0 -0.943524 1.218145 -0.250622 15 1 0 -1.291664 2.147028 0.198054 16 1 0 -0.812018 1.285795 -1.328170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087648 0.000000 3 H 1.088730 1.816905 0.000000 4 C 1.408342 2.143381 2.150523 0.000000 5 H 2.145694 3.084434 2.462649 1.088597 0.000000 6 C 2.434103 2.727333 3.410151 1.407848 2.145329 7 H 3.410411 3.785486 4.290988 2.150403 2.462548 8 H 2.727398 2.569975 3.785321 2.143268 3.084402 9 C 3.123176 3.442471 4.041128 2.659043 3.178180 10 H 3.442019 4.038532 4.182223 2.781150 2.909573 11 H 4.040828 4.182232 5.027464 3.491234 4.049716 12 C 2.657651 2.780664 3.490352 2.888744 3.579054 13 H 3.176741 2.908877 4.048599 3.579086 4.432236 14 C 1.955336 2.364264 2.424626 2.657640 3.176702 15 H 2.424649 2.541766 2.618562 3.490359 4.048580 16 H 2.364255 3.115070 2.541732 2.780641 2.908817 6 7 8 9 10 6 C 0.000000 7 H 1.088708 0.000000 8 H 1.087611 1.817128 0.000000 9 C 1.958409 2.427077 2.365837 0.000000 10 H 2.365816 2.542823 3.115474 1.087610 0.000000 11 H 2.427087 2.620846 2.542858 1.088707 1.817125 12 C 2.659046 3.491230 2.781173 1.407847 2.143273 13 H 3.178213 4.049738 2.909634 2.145331 3.084404 14 C 3.123171 4.040821 3.442021 2.434107 2.727412 15 H 4.041135 5.027467 4.182234 3.410151 3.785332 16 H 3.442461 4.182220 4.038530 2.727337 2.569991 11 12 13 14 15 11 H 0.000000 12 C 2.150401 0.000000 13 H 2.462544 1.088596 0.000000 14 C 3.410413 1.408345 2.145697 0.000000 15 H 4.290985 2.150521 2.462645 1.088731 0.000000 16 H 3.785490 2.143382 3.084433 1.087649 1.816905 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 0.942975 1.216995 0.258407 2 1 0 0.802671 1.284839 1.334832 3 1 0 1.295915 2.145442 -0.187409 4 6 0 1.419683 -0.000081 -0.265906 5 1 0 1.806656 0.000077 -1.283400 6 6 0 0.944402 -1.217108 0.258487 7 1 0 1.296776 -2.145546 -0.187742 8 1 0 0.803088 -1.285137 1.334731 9 6 0 -0.944542 -1.217000 -0.258483 10 1 0 -0.803212 -1.285057 -1.334722 11 1 0 -1.297033 -2.145394 0.187744 12 6 0 -1.419688 0.000083 0.265900 13 1 0 -1.806705 0.000287 1.283376 14 6 0 -0.942826 1.217106 -0.258402 15 1 0 -1.295683 2.145590 0.187404 16 1 0 -0.802503 1.284934 -1.334827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187778 4.1215752 2.4846414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2733126744 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= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000226 0.000083 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291756314 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0091 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 -0.000164841 0.000001086 -0.000055953 2 1 0.000030261 0.000005612 0.000016103 3 1 0.000026955 0.000015514 -0.000029563 4 6 -0.000056370 -0.000130072 0.000046568 5 1 0.000073214 0.000002797 0.000008915 6 6 0.000184684 0.000125707 -0.000043827 7 1 -0.000001998 -0.000014768 -0.000039660 8 1 -0.000020973 -0.000005643 0.000000798 9 6 -0.000182782 0.000125143 0.000044603 10 1 0.000019881 -0.000004940 -0.000001390 11 1 0.000002101 -0.000014976 0.000039906 12 6 0.000056303 -0.000128003 -0.000047972 13 1 -0.000072432 0.000002860 -0.000008098 14 6 0.000161604 -0.000001608 0.000055236 15 1 -0.000025469 0.000015528 0.000029818 16 1 -0.000030137 0.000005765 -0.000015481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184684 RMS 0.000068886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115808 RMS 0.000029204 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= -4.74D-06 DEPred=-4.09D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.7051D-01 5.9283D-02 Trust test= 1.16D+00 RLast= 1.98D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00801 0.01114 0.01306 0.02050 0.02320 Eigenvalues --- 0.03494 0.04340 0.05886 0.05910 0.06108 Eigenvalues --- 0.06283 0.06674 0.06939 0.07070 0.07202 Eigenvalues --- 0.07955 0.08011 0.08027 0.08572 0.09289 Eigenvalues --- 0.09387 0.10658 0.11716 0.14354 0.14707 Eigenvalues --- 0.17011 0.17128 0.22103 0.36294 0.36482 Eigenvalues --- 0.36483 0.36487 0.36500 0.36628 0.36697 Eigenvalues --- 0.36698 0.36701 0.40740 0.43238 0.44792 Eigenvalues --- 0.47447 0.52317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.21234651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34226 -0.38105 0.00571 0.10402 -0.07094 Iteration 1 RMS(Cart)= 0.00071392 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00001 -0.00003 0.00001 -0.00002 2.05534 R2 2.05740 0.00003 0.00005 0.00005 0.00010 2.05750 R3 2.66138 0.00003 -0.00001 0.00023 0.00021 2.66159 R4 3.69505 -0.00007 -0.00048 -0.00127 -0.00175 3.69330 R5 2.05715 0.00002 -0.00014 0.00005 -0.00009 2.05706 R6 2.66045 -0.00012 -0.00012 -0.00015 -0.00027 2.66018 R7 2.05736 0.00003 0.00004 0.00003 0.00007 2.05743 R8 2.05529 0.00000 -0.00003 -0.00002 -0.00005 2.05523 R9 3.70086 0.00011 0.00013 0.00105 0.00118 3.70204 R10 2.05529 0.00001 -0.00003 -0.00002 -0.00005 2.05523 R11 2.05736 0.00003 0.00004 0.00003 0.00007 2.05743 R12 2.66044 -0.00012 -0.00012 -0.00015 -0.00027 2.66018 R13 2.05715 0.00002 -0.00014 0.00005 -0.00009 2.05706 R14 2.66139 0.00003 -0.00002 0.00023 0.00020 2.66159 R15 2.05740 0.00003 0.00005 0.00005 0.00009 2.05750 R16 2.05536 0.00001 -0.00003 0.00001 -0.00002 2.05534 A1 1.97565 0.00001 -0.00022 -0.00005 -0.00028 1.97537 A2 2.05558 -0.00001 0.00030 -0.00026 0.00003 2.05562 A3 1.70840 0.00000 0.00015 0.00013 0.00028 1.70867 A4 2.06552 -0.00002 -0.00021 -0.00016 -0.00038 2.06514 A5 1.77662 0.00001 -0.00006 0.00024 0.00018 1.77680 A6 1.80092 0.00003 0.00014 0.00038 0.00052 1.80145 A7 2.05802 0.00000 0.00025 -0.00014 0.00010 2.05812 A8 2.08761 -0.00001 -0.00006 0.00031 0.00023 2.08784 A9 2.05814 0.00001 0.00027 -0.00008 0.00017 2.05832 A10 2.06606 -0.00001 -0.00013 0.00006 -0.00008 2.06599 A11 2.05615 0.00002 0.00037 -0.00004 0.00032 2.05647 A12 1.80005 0.00001 0.00003 0.00002 0.00006 1.80010 A13 1.97610 0.00001 -0.00018 0.00013 -0.00006 1.97604 A14 1.77627 0.00002 -0.00009 0.00011 0.00002 1.77629 A15 1.70712 -0.00005 0.00000 -0.00038 -0.00038 1.70673 A16 1.70709 -0.00004 0.00002 -0.00038 -0.00035 1.70674 A17 1.77628 0.00001 -0.00010 0.00010 0.00001 1.77629 A18 1.80005 0.00001 0.00002 0.00002 0.00005 1.80010 A19 1.97610 0.00001 -0.00019 0.00014 -0.00006 1.97604 A20 2.05616 0.00002 0.00037 -0.00004 0.00032 2.05648 A21 2.06606 -0.00001 -0.00013 0.00006 -0.00008 2.06598 A22 2.05815 0.00001 0.00027 -0.00008 0.00017 2.05832 A23 2.08762 -0.00001 -0.00006 0.00030 0.00023 2.08785 A24 2.05802 0.00000 0.00024 -0.00013 0.00010 2.05812 A25 1.80093 0.00002 0.00013 0.00038 0.00051 1.80145 A26 1.77664 0.00001 -0.00009 0.00024 0.00015 1.77679 A27 1.70839 0.00000 0.00014 0.00014 0.00028 1.70867 A28 2.06551 -0.00001 -0.00019 -0.00017 -0.00037 2.06515 A29 2.05558 -0.00001 0.00032 -0.00026 0.00005 2.05563 A30 1.97564 0.00001 -0.00022 -0.00005 -0.00028 1.97537 D1 -2.86785 0.00003 0.00162 0.00087 0.00249 -2.86536 D2 0.69960 0.00002 0.00050 0.00068 0.00117 0.70077 D3 -0.38629 0.00000 0.00129 0.00012 0.00142 -0.38488 D4 -3.10203 -0.00001 0.00017 -0.00008 0.00009 -3.10193 D5 1.55801 0.00002 0.00123 0.00059 0.00182 1.55983 D6 -1.15772 0.00001 0.00011 0.00039 0.00049 -1.15723 D7 -1.15505 0.00000 -0.00040 -0.00031 -0.00071 -1.15577 D8 0.99461 -0.00001 -0.00061 -0.00024 -0.00085 0.99376 D9 3.01558 0.00000 -0.00083 -0.00019 -0.00102 3.01456 D10 3.10716 -0.00001 -0.00019 -0.00036 -0.00055 3.10661 D11 -1.02636 -0.00001 -0.00040 -0.00029 -0.00068 -1.02705 D12 0.99461 -0.00001 -0.00062 -0.00024 -0.00086 0.99375 D13 0.95750 -0.00001 0.00001 -0.00043 -0.00042 0.95708 D14 3.10717 -0.00001 -0.00020 -0.00036 -0.00056 3.10661 D15 -1.15505 0.00000 -0.00041 -0.00031 -0.00073 -1.15577 D16 3.10040 -0.00002 -0.00032 -0.00054 -0.00086 3.09954 D17 -0.69862 0.00000 -0.00034 -0.00026 -0.00059 -0.69921 D18 1.15685 -0.00004 -0.00018 -0.00072 -0.00089 1.15597 D19 0.38470 -0.00003 -0.00143 -0.00073 -0.00217 0.38253 D20 2.86886 -0.00001 -0.00146 -0.00044 -0.00190 2.86696 D21 -1.55885 -0.00005 -0.00129 -0.00090 -0.00219 -1.56104 D22 1.15553 0.00000 0.00040 0.00044 0.00084 1.15637 D23 -3.10668 0.00000 0.00018 0.00050 0.00068 -3.10601 D24 -0.95692 -0.00001 0.00000 0.00061 0.00061 -0.95631 D25 -0.99423 0.00000 0.00058 0.00032 0.00090 -0.99333 D26 1.02674 0.00000 0.00035 0.00038 0.00073 1.02747 D27 -3.10668 0.00000 0.00017 0.00050 0.00067 -3.10601 D28 -3.01521 0.00000 0.00080 0.00027 0.00107 -3.01414 D29 -0.99424 0.00000 0.00057 0.00033 0.00090 -0.99334 D30 1.15552 0.00000 0.00039 0.00045 0.00084 1.15636 D31 -1.55890 -0.00005 -0.00127 -0.00089 -0.00215 -1.56105 D32 1.15683 -0.00004 -0.00016 -0.00071 -0.00087 1.15597 D33 2.86884 -0.00001 -0.00146 -0.00043 -0.00189 2.86695 D34 -0.69862 0.00000 -0.00036 -0.00025 -0.00060 -0.69922 D35 0.38466 -0.00003 -0.00142 -0.00072 -0.00215 0.38252 D36 3.10040 -0.00002 -0.00032 -0.00054 -0.00086 3.09953 D37 -1.15770 0.00001 0.00010 0.00039 0.00048 -1.15722 D38 -3.10204 -0.00001 0.00021 -0.00009 0.00012 -3.10192 D39 0.69961 0.00002 0.00048 0.00068 0.00115 0.70076 D40 1.55806 0.00002 0.00120 0.00058 0.00178 1.55984 D41 -0.38628 0.00000 0.00132 0.00011 0.00143 -0.38486 D42 -2.86781 0.00003 0.00159 0.00087 0.00245 -2.86536 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003319 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-5.114971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946079 1.216032 0.250267 2 1 0 0.815292 1.284595 1.327834 3 1 0 1.296530 2.143909 -0.198812 4 6 0 1.417629 -0.001662 -0.277566 5 1 0 1.797814 -0.001878 -1.297565 6 6 0 0.945606 -1.218209 0.250492 7 1 0 1.293221 -2.146883 -0.199057 8 1 0 0.813083 -1.286634 1.327800 9 6 0 -0.948317 -1.216027 -0.250366 10 1 0 -0.815957 -1.284842 -1.327670 11 1 0 -1.298087 -2.143861 0.199249 12 6 0 -1.417513 0.001646 0.277610 13 1 0 -1.797704 0.002378 1.297607 14 6 0 -0.943141 1.218209 -0.250297 15 1 0 -1.291427 2.146925 0.198730 16 1 0 -0.812187 1.286409 -1.327866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 H 1.088781 1.816772 0.000000 4 C 1.408455 2.143496 2.150429 0.000000 5 H 2.145819 3.084328 2.462305 1.088549 0.000000 6 C 2.434241 2.727942 3.410111 1.407706 2.145273 7 H 3.410513 3.786140 4.290794 2.150259 2.462190 8 H 2.728022 2.571229 3.785881 2.143322 3.084288 9 C 3.123185 3.442985 4.041184 2.659535 3.179940 10 H 3.442241 4.039143 4.182494 2.781758 2.911821 11 H 4.040763 4.182629 5.027471 3.491631 4.051314 12 C 2.657452 2.781070 3.490315 2.888990 3.580435 13 H 3.177770 2.910798 4.049655 3.580440 4.434262 14 C 1.954411 2.363682 2.423984 2.657455 3.177769 15 H 2.423974 2.541014 2.618314 3.490311 4.049650 16 H 2.363674 3.114713 2.541015 2.781068 2.910792 6 7 8 9 10 6 C 0.000000 7 H 1.088746 0.000000 8 H 1.087583 1.817101 0.000000 9 C 1.959033 2.427678 2.366036 0.000000 10 H 2.366039 2.542738 3.115333 1.087583 0.000000 11 H 2.427678 2.621743 2.542736 1.088747 1.817098 12 C 2.659533 3.491629 2.781749 1.407705 2.143325 13 H 3.179942 4.051314 2.911817 2.145272 3.084289 14 C 3.123185 4.040766 3.442231 2.434242 2.728034 15 H 4.041178 5.027468 4.182474 3.410112 3.785894 16 H 3.442988 4.182637 4.039136 2.727953 2.571254 11 12 13 14 15 11 H 0.000000 12 C 2.150257 0.000000 13 H 2.462184 1.088549 0.000000 14 C 3.410512 1.408453 2.145816 0.000000 15 H 4.290792 2.150429 2.462302 1.088780 0.000000 16 H 3.786150 2.143499 3.084329 1.087638 1.816771 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 0.942481 1.217096 0.258298 2 1 0 0.802467 1.285476 1.334716 3 1 0 1.295681 2.145384 -0.187767 4 6 0 1.419880 -0.000046 -0.265536 5 1 0 1.808717 0.000201 -1.282269 6 6 0 0.944769 -1.217144 0.258466 7 1 0 1.297244 -2.145410 -0.188135 8 1 0 0.803176 -1.285754 1.334608 9 6 0 -0.944832 -1.217096 -0.258465 10 1 0 -0.803247 -1.285726 -1.334606 11 1 0 -1.297356 -2.145340 0.188143 12 6 0 -1.419879 0.000028 0.265533 13 1 0 -1.808722 0.000296 1.282263 14 6 0 -0.942420 1.217145 -0.258298 15 1 0 -1.295561 2.145451 0.187775 16 1 0 -0.802393 1.285527 -1.334714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187811 4.1212161 2.4841979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2671039962 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= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000088 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291757273 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0091 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 -0.000234028 0.000083013 -0.000053525 2 1 0.000020238 -0.000010225 0.000031234 3 1 0.000033200 -0.000001749 -0.000009510 4 6 -0.000021682 -0.000191799 0.000066692 5 1 0.000013545 0.000003432 -0.000039851 6 6 0.000287035 0.000103077 -0.000033237 7 1 -0.000009881 0.000003455 -0.000026697 8 1 -0.000055201 0.000010584 0.000008181 9 6 -0.000286552 0.000102169 0.000033089 10 1 0.000055487 0.000011207 -0.000008208 11 1 0.000009918 0.000003662 0.000026764 12 6 0.000019613 -0.000192396 -0.000066059 13 1 -0.000013241 0.000003448 0.000039908 14 6 0.000236576 0.000084634 0.000053101 15 1 -0.000034138 -0.000001809 0.000009391 16 1 -0.000020889 -0.000010704 -0.000031274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287035 RMS 0.000093418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146283 RMS 0.000035960 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= -9.59D-07 DEPred=-5.11D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 8.54D-03 DXMaxT set to 5.18D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00436 0.00810 0.01250 0.01943 0.02320 Eigenvalues --- 0.03491 0.04340 0.05908 0.05931 0.06142 Eigenvalues --- 0.06282 0.06887 0.06937 0.07072 0.07386 Eigenvalues --- 0.08011 0.08028 0.08140 0.08561 0.09340 Eigenvalues --- 0.09391 0.11117 0.11723 0.14362 0.14714 Eigenvalues --- 0.16856 0.17013 0.22103 0.36465 0.36483 Eigenvalues --- 0.36484 0.36500 0.36573 0.36645 0.36698 Eigenvalues --- 0.36699 0.36962 0.39439 0.43236 0.45403 Eigenvalues --- 0.47449 0.51292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19912882D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67732 -0.26396 -0.49400 0.07260 0.00804 Iteration 1 RMS(Cart)= 0.00166869 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00003 -0.00008 0.00008 0.00000 2.05534 R2 2.05750 0.00001 0.00012 0.00008 0.00020 2.05770 R3 2.66159 0.00008 0.00019 0.00059 0.00078 2.66238 R4 3.69330 -0.00013 -0.00216 -0.00386 -0.00602 3.68728 R5 2.05706 0.00004 -0.00027 0.00010 -0.00017 2.05689 R6 2.66018 -0.00013 -0.00027 -0.00059 -0.00085 2.65932 R7 2.05743 0.00000 0.00010 0.00003 0.00012 2.05756 R8 2.05523 0.00002 -0.00011 -0.00001 -0.00012 2.05512 R9 3.70204 0.00015 0.00054 0.00344 0.00398 3.70602 R10 2.05523 0.00002 -0.00011 -0.00001 -0.00011 2.05512 R11 2.05743 0.00000 0.00010 0.00003 0.00013 2.05756 R12 2.66018 -0.00013 -0.00027 -0.00059 -0.00085 2.65932 R13 2.05706 0.00004 -0.00026 0.00010 -0.00016 2.05690 R14 2.66159 0.00008 0.00017 0.00059 0.00076 2.66235 R15 2.05750 0.00001 0.00012 0.00008 0.00020 2.05769 R16 2.05534 0.00003 -0.00008 0.00008 0.00000 2.05534 A1 1.97537 0.00001 -0.00045 -0.00030 -0.00075 1.97462 A2 2.05562 -0.00002 0.00040 -0.00042 -0.00001 2.05560 A3 1.70867 0.00001 0.00027 0.00067 0.00094 1.70962 A4 2.06514 -0.00001 -0.00035 -0.00071 -0.00106 2.06408 A5 1.77680 0.00001 0.00000 0.00056 0.00056 1.77736 A6 1.80145 0.00002 0.00034 0.00104 0.00139 1.80283 A7 2.05812 -0.00001 0.00028 -0.00011 0.00017 2.05829 A8 2.08784 0.00000 0.00033 0.00025 0.00058 2.08842 A9 2.05832 0.00001 0.00035 0.00006 0.00041 2.05873 A10 2.06599 -0.00001 -0.00005 -0.00001 -0.00006 2.06593 A11 2.05647 0.00002 0.00067 0.00029 0.00097 2.05744 A12 1.80010 0.00000 -0.00010 -0.00009 -0.00019 1.79991 A13 1.97604 0.00001 -0.00026 0.00026 0.00001 1.97605 A14 1.77629 0.00001 -0.00015 0.00015 -0.00001 1.77628 A15 1.70673 -0.00005 -0.00035 -0.00094 -0.00129 1.70545 A16 1.70674 -0.00005 -0.00031 -0.00093 -0.00123 1.70550 A17 1.77629 0.00001 -0.00017 0.00014 -0.00003 1.77626 A18 1.80010 0.00000 -0.00011 -0.00010 -0.00020 1.79990 A19 1.97604 0.00002 -0.00027 0.00027 0.00001 1.97604 A20 2.05648 0.00002 0.00068 0.00028 0.00096 2.05744 A21 2.06598 -0.00001 -0.00006 -0.00001 -0.00006 2.06592 A22 2.05832 0.00001 0.00034 0.00006 0.00040 2.05872 A23 2.08785 0.00000 0.00034 0.00024 0.00058 2.08843 A24 2.05812 -0.00001 0.00027 -0.00010 0.00016 2.05828 A25 1.80145 0.00002 0.00032 0.00104 0.00137 1.80281 A26 1.77679 0.00001 -0.00007 0.00055 0.00048 1.77727 A27 1.70867 0.00002 0.00026 0.00069 0.00095 1.70962 A28 2.06515 -0.00001 -0.00033 -0.00071 -0.00104 2.06411 A29 2.05563 -0.00002 0.00043 -0.00043 0.00001 2.05564 A30 1.97537 0.00001 -0.00045 -0.00030 -0.00075 1.97462 D1 -2.86536 0.00001 0.00347 0.00238 0.00585 -2.85951 D2 0.70077 0.00001 0.00093 0.00184 0.00278 0.70354 D3 -0.38488 -0.00002 0.00271 0.00004 0.00274 -0.38213 D4 -3.10193 -0.00002 0.00017 -0.00050 -0.00033 -3.10226 D5 1.55983 -0.00001 0.00277 0.00109 0.00387 1.56370 D6 -1.15723 -0.00001 0.00023 0.00056 0.00079 -1.15643 D7 -1.15577 0.00000 -0.00105 -0.00051 -0.00155 -1.15732 D8 0.99376 0.00000 -0.00130 -0.00064 -0.00194 0.99181 D9 3.01456 0.00001 -0.00171 -0.00061 -0.00232 3.01224 D10 3.10661 -0.00002 -0.00066 -0.00053 -0.00119 3.10542 D11 -1.02705 -0.00002 -0.00091 -0.00067 -0.00158 -1.02863 D12 0.99375 0.00000 -0.00132 -0.00064 -0.00196 0.99180 D13 0.95708 -0.00001 -0.00041 -0.00040 -0.00081 0.95628 D14 3.10661 -0.00002 -0.00067 -0.00054 -0.00120 3.10541 D15 -1.15577 0.00000 -0.00107 -0.00051 -0.00158 -1.15735 D16 3.09954 -0.00002 -0.00086 -0.00147 -0.00233 3.09721 D17 -0.69921 0.00002 -0.00036 -0.00052 -0.00089 -0.70010 D18 1.15597 -0.00003 -0.00058 -0.00159 -0.00217 1.15380 D19 0.38253 -0.00002 -0.00338 -0.00197 -0.00535 0.37718 D20 2.86696 0.00003 -0.00288 -0.00102 -0.00390 2.86306 D21 -1.56104 -0.00003 -0.00310 -0.00208 -0.00518 -1.56623 D22 1.15637 -0.00001 0.00114 0.00094 0.00208 1.15845 D23 -3.10601 0.00000 0.00072 0.00099 0.00171 -3.10430 D24 -0.95631 -0.00001 0.00055 0.00100 0.00155 -0.95476 D25 -0.99333 0.00000 0.00130 0.00093 0.00223 -0.99111 D26 1.02747 0.00000 0.00088 0.00097 0.00186 1.02933 D27 -3.10601 0.00000 0.00071 0.00099 0.00170 -3.10432 D28 -3.01414 0.00000 0.00171 0.00089 0.00260 -3.01155 D29 -0.99334 0.00000 0.00129 0.00094 0.00223 -0.99111 D30 1.15636 -0.00001 0.00112 0.00095 0.00207 1.15843 D31 -1.56105 -0.00003 -0.00304 -0.00205 -0.00510 -1.56615 D32 1.15597 -0.00003 -0.00055 -0.00157 -0.00213 1.15384 D33 2.86695 0.00003 -0.00288 -0.00099 -0.00387 2.86308 D34 -0.69922 0.00002 -0.00039 -0.00052 -0.00090 -0.70012 D35 0.38252 -0.00002 -0.00335 -0.00195 -0.00530 0.37722 D36 3.09953 -0.00002 -0.00086 -0.00147 -0.00233 3.09720 D37 -1.15722 -0.00001 0.00021 0.00054 0.00076 -1.15647 D38 -3.10192 -0.00002 0.00024 -0.00050 -0.00027 -3.10219 D39 0.70076 0.00001 0.00090 0.00184 0.00275 0.70351 D40 1.55984 -0.00001 0.00272 0.00106 0.00378 1.56362 D41 -0.38486 -0.00002 0.00274 0.00001 0.00276 -0.38210 D42 -2.86536 0.00001 0.00341 0.00236 0.00577 -2.85959 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007166 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-1.537588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944622 1.216215 0.249476 2 1 0 0.815303 1.286007 1.327143 3 1 0 1.295669 2.143662 -0.200282 4 6 0 1.417765 -0.001697 -0.277531 5 1 0 1.801606 -0.001638 -1.296065 6 6 0 0.946837 -1.218399 0.249941 7 1 0 1.294299 -2.146646 -0.200768 8 1 0 0.813880 -1.288227 1.327044 9 6 0 -0.949556 -1.216218 -0.249825 10 1 0 -0.816823 -1.286440 -1.326931 11 1 0 -1.299145 -2.143626 0.200970 12 6 0 -1.417644 0.001608 0.277577 13 1 0 -1.801405 0.002623 1.296144 14 6 0 -0.941718 1.218379 -0.249524 15 1 0 -1.290531 2.146676 0.200212 16 1 0 -0.812238 1.287827 -1.327191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 H 1.088887 1.816411 0.000000 4 C 1.408869 2.143857 2.150219 0.000000 5 H 2.146225 3.084160 2.461508 1.088460 0.000000 6 C 2.434615 2.729417 3.409961 1.407253 2.145058 7 H 3.410840 3.787751 4.290308 2.149870 2.461320 8 H 2.729556 2.574235 3.787176 2.143477 3.084091 9 C 3.123130 3.444224 4.041322 2.660833 3.184135 10 H 3.442532 4.040474 4.183008 2.783017 2.916820 11 H 4.040467 4.183484 5.027415 3.492623 4.055106 12 C 2.656381 2.781604 3.489816 2.889239 3.583285 13 H 3.179463 2.914652 4.051569 3.583229 4.438610 14 C 1.951226 2.361688 2.421668 2.656413 3.179546 15 H 2.421589 2.538751 2.617028 3.489787 4.051593 16 H 2.361687 3.113580 2.538828 2.781649 2.914767 6 7 8 9 10 6 C 0.000000 7 H 1.088812 0.000000 8 H 1.087522 1.817111 0.000000 9 C 1.961141 2.429606 2.366729 0.000000 10 H 2.366781 2.542643 3.114928 1.087524 0.000000 11 H 2.429583 2.624377 2.542562 1.088813 1.817109 12 C 2.660818 3.492627 2.782940 1.407252 2.143479 13 H 3.184065 4.055057 2.916670 2.145050 3.084089 14 C 3.123137 4.040487 3.442493 2.434609 2.729564 15 H 4.041289 5.027399 4.182924 3.409964 3.787196 16 H 3.444250 4.183531 4.040455 2.729435 2.574271 11 12 13 14 15 11 H 0.000000 12 C 2.149869 0.000000 13 H 2.461311 1.088463 0.000000 14 C 3.410831 1.408855 2.146209 0.000000 15 H 4.290310 2.150223 2.461508 1.088884 0.000000 16 H 3.787773 2.143866 3.084168 1.087638 1.816411 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 0.940871 1.217300 0.258040 2 1 0 0.801701 1.286909 1.334491 3 1 0 1.294919 2.145163 -0.188494 4 6 0 1.420172 -0.000052 -0.264680 5 1 0 1.813236 0.000482 -1.279691 6 6 0 0.945875 -1.217310 0.258471 7 1 0 1.298477 -2.145143 -0.189088 8 1 0 0.803234 -1.287326 1.334322 9 6 0 -0.945907 -1.217289 -0.258476 10 1 0 -0.803329 -1.287323 -1.334336 11 1 0 -1.298506 -2.145112 0.189108 12 6 0 -1.420158 -0.000018 0.264685 13 1 0 -1.813144 0.000523 1.279728 14 6 0 -0.940866 1.217315 -0.258050 15 1 0 -1.294810 2.145197 0.188524 16 1 0 -0.801696 1.286947 -1.334498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186145 4.1211571 2.4834250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2592483281 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= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000213 -0.000007 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291759368 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0091 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 -0.000493094 0.000286236 -0.000043677 2 1 0.000029659 -0.000050165 0.000061856 3 1 0.000058578 -0.000029846 0.000037131 4 6 0.000095279 -0.000406664 0.000123582 5 1 -0.000123790 0.000006149 -0.000137694 6 6 0.000618927 0.000107756 0.000000900 7 1 -0.000032671 0.000034359 -0.000002080 8 1 -0.000131768 0.000050990 0.000012054 9 6 -0.000620254 0.000106505 -0.000002580 10 1 0.000134691 0.000051455 -0.000011043 11 1 0.000032368 0.000035334 0.000001805 12 6 -0.000101436 -0.000412380 -0.000118851 13 1 0.000122884 0.000006041 0.000136161 14 6 0.000506711 0.000296035 0.000043579 15 1 -0.000064466 -0.000030161 -0.000038042 16 1 -0.000031617 -0.000051645 -0.000063100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620254 RMS 0.000203555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309482 RMS 0.000077330 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.09D-06 DEPred=-1.54D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.7051D-01 6.1583D-02 Trust test= 1.36D+00 RLast= 2.05D-02 DXMaxT set to 5.18D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00809 0.01270 0.01922 0.02319 Eigenvalues --- 0.03485 0.04339 0.05906 0.05936 0.06068 Eigenvalues --- 0.06280 0.06932 0.07027 0.07085 0.07549 Eigenvalues --- 0.08014 0.08032 0.08043 0.08837 0.09396 Eigenvalues --- 0.09401 0.11720 0.14380 0.14729 0.15094 Eigenvalues --- 0.17017 0.21267 0.22105 0.36356 0.36477 Eigenvalues --- 0.36483 0.36484 0.36500 0.36635 0.36698 Eigenvalues --- 0.36699 0.36972 0.37719 0.43236 0.47445 Eigenvalues --- 0.49836 0.68978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.26675255D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.30412 8.07504 -4.39691 -0.53080 0.15680 Iteration 1 RMS(Cart)= 0.00183954 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00006 -0.00009 0.00009 0.00000 2.05534 R2 2.05770 -0.00002 -0.00009 -0.00010 -0.00019 2.05751 R3 2.66238 0.00023 -0.00168 0.00013 -0.00155 2.66083 R4 3.68728 -0.00027 0.01130 -0.00085 0.01045 3.69773 R5 2.05689 0.00008 0.00008 0.00019 0.00026 2.05716 R6 2.65932 -0.00022 0.00132 0.00005 0.00137 2.66070 R7 2.05756 -0.00004 0.00005 -0.00010 -0.00006 2.05750 R8 2.05512 0.00003 0.00014 0.00008 0.00022 2.05534 R9 3.70602 0.00031 -0.00722 -0.00025 -0.00747 3.69855 R10 2.05512 0.00003 0.00014 0.00008 0.00021 2.05534 R11 2.05756 -0.00004 0.00005 -0.00010 -0.00006 2.05750 R12 2.65932 -0.00022 0.00132 0.00005 0.00137 2.66070 R13 2.05690 0.00008 0.00008 0.00018 0.00026 2.05716 R14 2.66235 0.00024 -0.00167 0.00015 -0.00153 2.66082 R15 2.05769 -0.00002 -0.00009 -0.00010 -0.00019 2.05751 R16 2.05534 0.00006 -0.00008 0.00009 0.00000 2.05534 A1 1.97462 0.00001 0.00120 0.00003 0.00123 1.97585 A2 2.05560 -0.00006 0.00047 0.00000 0.00047 2.05607 A3 1.70962 0.00007 -0.00202 -0.00011 -0.00213 1.70749 A4 2.06408 0.00000 0.00165 -0.00024 0.00140 2.06548 A5 1.77736 -0.00001 -0.00112 0.00029 -0.00082 1.77653 A6 1.80283 0.00001 -0.00213 0.00016 -0.00197 1.80086 A7 2.05829 -0.00003 0.00006 -0.00012 -0.00007 2.05822 A8 2.08842 0.00001 -0.00065 0.00020 -0.00044 2.08797 A9 2.05873 0.00001 -0.00037 -0.00010 -0.00048 2.05825 A10 2.06593 0.00000 -0.00016 -0.00020 -0.00036 2.06557 A11 2.05744 0.00003 -0.00133 0.00003 -0.00129 2.05614 A12 1.79991 -0.00003 0.00075 0.00009 0.00083 1.80074 A13 1.97605 0.00003 -0.00023 0.00008 -0.00015 1.97590 A14 1.77628 0.00001 -0.00007 0.00025 0.00018 1.77647 A15 1.70545 -0.00007 0.00208 -0.00019 0.00188 1.70733 A16 1.70550 -0.00008 0.00204 -0.00021 0.00184 1.70734 A17 1.77626 0.00001 -0.00004 0.00025 0.00021 1.77647 A18 1.79990 -0.00003 0.00077 0.00007 0.00084 1.80074 A19 1.97604 0.00003 -0.00023 0.00009 -0.00015 1.97590 A20 2.05744 0.00003 -0.00133 0.00004 -0.00129 2.05615 A21 2.06592 0.00000 -0.00017 -0.00019 -0.00036 2.06557 A22 2.05872 0.00001 -0.00035 -0.00011 -0.00047 2.05825 A23 2.08843 0.00001 -0.00064 0.00020 -0.00045 2.08798 A24 2.05828 -0.00003 0.00006 -0.00012 -0.00006 2.05822 A25 1.80281 0.00001 -0.00212 0.00017 -0.00195 1.80086 A26 1.77727 0.00000 -0.00107 0.00031 -0.00075 1.77652 A27 1.70962 0.00007 -0.00205 -0.00009 -0.00213 1.70748 A28 2.06411 0.00000 0.00163 -0.00025 0.00138 2.06549 A29 2.05564 -0.00006 0.00047 -0.00003 0.00044 2.05608 A30 1.97462 0.00001 0.00120 0.00003 0.00123 1.97585 D1 -2.85951 -0.00002 -0.00652 0.00018 -0.00634 -2.86585 D2 0.70354 0.00001 -0.00395 0.00026 -0.00369 0.69986 D3 -0.38213 -0.00009 -0.00094 -0.00014 -0.00107 -0.38321 D4 -3.10226 -0.00006 0.00163 -0.00005 0.00158 -3.10068 D5 1.56370 -0.00009 -0.00297 0.00021 -0.00276 1.56094 D6 -1.15643 -0.00006 -0.00040 0.00030 -0.00010 -1.15654 D7 -1.15732 0.00000 0.00145 -0.00030 0.00115 -1.15617 D8 0.99181 0.00001 0.00195 -0.00038 0.00157 0.99339 D9 3.01224 0.00004 0.00233 -0.00029 0.00203 3.01427 D10 3.10542 -0.00003 0.00107 -0.00037 0.00070 3.10613 D11 -1.02863 -0.00002 0.00157 -0.00045 0.00112 -1.02751 D12 0.99180 0.00001 0.00195 -0.00037 0.00158 0.99338 D13 0.95628 -0.00003 0.00058 -0.00029 0.00029 0.95657 D14 3.10541 -0.00003 0.00108 -0.00037 0.00071 3.10612 D15 -1.15735 0.00000 0.00146 -0.00028 0.00118 -1.15618 D16 3.09721 -0.00004 0.00335 -0.00012 0.00323 3.10044 D17 -0.70010 0.00007 0.00058 -0.00023 0.00035 -0.69975 D18 1.15380 -0.00003 0.00300 -0.00039 0.00261 1.15641 D19 0.37718 -0.00001 0.00581 -0.00003 0.00579 0.38297 D20 2.86306 0.00010 0.00304 -0.00014 0.00291 2.86597 D21 -1.56623 0.00001 0.00547 -0.00030 0.00517 -1.56106 D22 1.15845 -0.00002 -0.00256 0.00037 -0.00220 1.15625 D23 -3.10430 -0.00001 -0.00221 0.00046 -0.00175 -3.10605 D24 -0.95476 -0.00002 -0.00210 0.00038 -0.00172 -0.95648 D25 -0.99111 -0.00001 -0.00266 0.00044 -0.00222 -0.99333 D26 1.02933 0.00000 -0.00231 0.00054 -0.00177 1.02756 D27 -3.10432 -0.00001 -0.00220 0.00046 -0.00174 -3.10605 D28 -3.01155 -0.00002 -0.00302 0.00036 -0.00267 -3.01421 D29 -0.99111 -0.00001 -0.00267 0.00045 -0.00222 -0.99333 D30 1.15843 -0.00002 -0.00256 0.00037 -0.00219 1.15625 D31 -1.56615 0.00000 0.00539 -0.00030 0.00508 -1.56106 D32 1.15384 -0.00003 0.00297 -0.00040 0.00257 1.15641 D33 2.86308 0.00010 0.00298 -0.00011 0.00288 2.86596 D34 -0.70012 0.00007 0.00057 -0.00020 0.00037 -0.69975 D35 0.37722 -0.00001 0.00578 -0.00004 0.00574 0.38296 D36 3.09720 -0.00004 0.00336 -0.00013 0.00323 3.10043 D37 -1.15647 -0.00006 -0.00036 0.00029 -0.00007 -1.15654 D38 -3.10219 -0.00006 0.00161 -0.00009 0.00152 -3.10066 D39 0.70351 0.00001 -0.00394 0.00028 -0.00366 0.69985 D40 1.56362 -0.00008 -0.00288 0.00020 -0.00268 1.56094 D41 -0.38210 -0.00009 -0.00091 -0.00018 -0.00109 -0.38318 D42 -2.85959 -0.00002 -0.00646 0.00019 -0.00627 -2.86586 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006237 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.228771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947292 1.216026 0.250262 2 1 0 0.815573 1.284757 1.327707 3 1 0 1.297386 2.143840 -0.199239 4 6 0 1.417705 -0.001647 -0.277555 5 1 0 1.798306 -0.002088 -1.297454 6 6 0 0.944690 -1.218193 0.250345 7 1 0 1.292547 -2.146842 -0.199159 8 1 0 0.812703 -1.286583 1.327775 9 6 0 -0.947402 -1.216015 -0.250220 10 1 0 -0.815582 -1.284788 -1.327646 11 1 0 -1.297411 -2.143823 0.199351 12 6 0 -1.417588 0.001662 0.277601 13 1 0 -1.798188 0.002168 1.297500 14 6 0 -0.944356 1.218205 -0.250294 15 1 0 -1.292279 2.146858 0.199157 16 1 0 -0.812474 1.286570 -1.327742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087641 0.000000 3 H 1.088786 1.817067 0.000000 4 C 1.408051 2.143423 2.150285 0.000000 5 H 2.145566 3.084348 2.462114 1.088600 0.000000 6 C 2.434221 2.728029 3.410248 1.407980 2.145520 7 H 3.410288 3.786119 4.290685 2.150273 2.462116 8 H 2.728040 2.571341 3.786092 2.143403 3.084343 9 C 3.123327 3.442643 4.041076 2.658790 3.179501 10 H 3.442614 4.039076 4.182515 2.781495 2.911810 11 H 4.041023 4.182469 5.027515 3.491162 4.051039 12 C 2.658587 2.781378 3.491044 2.889134 3.580891 13 H 3.179280 2.911648 4.050872 3.580891 4.434926 14 C 1.956755 2.364712 2.425864 2.658592 3.179285 15 H 2.425848 2.541631 2.620133 3.491038 4.050868 16 H 2.364709 3.114795 2.541642 2.781383 2.911654 6 7 8 9 10 6 C 0.000000 7 H 1.088782 0.000000 8 H 1.087637 1.817092 0.000000 9 C 1.957186 2.426194 2.364956 0.000000 10 H 2.364963 2.541816 3.114896 1.087637 0.000000 11 H 2.426191 2.620439 2.541806 1.088783 1.817092 12 C 2.658786 3.491160 2.781481 1.407979 2.143404 13 H 3.179496 4.051034 2.911794 2.145517 3.084342 14 C 3.123327 4.041026 3.442603 2.434222 2.728048 15 H 4.041067 5.027509 4.182493 3.410249 3.786102 16 H 3.442647 4.182479 4.039070 2.728037 2.571360 11 12 13 14 15 11 H 0.000000 12 C 2.150272 0.000000 13 H 2.462110 1.088601 0.000000 14 C 3.410288 1.408048 2.145563 0.000000 15 H 4.290685 2.150285 2.462113 1.088786 0.000000 16 H 3.786129 2.143426 3.084350 1.087640 1.817066 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 0.943691 1.217073 0.258373 2 1 0 0.802667 1.285622 1.334652 3 1 0 1.296584 2.145294 -0.188090 4 6 0 1.419975 -0.000055 -0.265420 5 1 0 1.809303 -0.000037 -1.282020 6 6 0 0.943818 -1.217148 0.258380 7 1 0 1.296556 -2.145392 -0.188146 8 1 0 0.802680 -1.285720 1.334639 9 6 0 -0.943915 -1.217075 -0.258380 10 1 0 -0.802790 -1.285666 -1.334639 11 1 0 -1.296723 -2.145289 0.188154 12 6 0 -1.419973 0.000057 0.265418 13 1 0 -1.809299 0.000104 1.282019 14 6 0 -0.943599 1.217147 -0.258374 15 1 0 -1.296403 2.145395 0.188099 16 1 0 -0.802565 1.285693 -1.334651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189544 4.1205502 2.4839390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2618287878 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= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000188 0.000014 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.291756263 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0091 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 -0.000020298 0.000032695 -0.000010467 2 1 0.000002429 -0.000003296 -0.000001314 3 1 0.000007578 -0.000010887 0.000004648 4 6 0.000008995 -0.000016346 0.000013420 5 1 -0.000012373 -0.000000059 -0.000013442 6 6 0.000026534 -0.000017287 -0.000009086 7 1 0.000005084 0.000011346 0.000002498 8 1 -0.000007129 0.000003586 -0.000004274 9 6 -0.000026255 -0.000018416 0.000008741 10 1 0.000007578 0.000003920 0.000004511 11 1 -0.000005061 0.000011780 -0.000002689 12 6 -0.000010893 -0.000017357 -0.000012434 13 1 0.000012656 0.000000095 0.000013302 14 6 0.000022867 0.000034870 0.000010496 15 1 -0.000008883 -0.000010904 -0.000004831 16 1 -0.000002827 -0.000003738 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034870 RMS 0.000013206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018914 RMS 0.000005451 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.11D-06 DEPred=-1.23D-05 R=-2.53D-01 Trust test=-2.53D-01 RLast= 2.37D-02 DXMaxT set to 2.59D-01 ITU= -1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.05709 0.00005 0.00809 0.01264 0.01900 Eigenvalues --- 0.02320 0.03491 0.04340 0.05908 0.05947 Eigenvalues --- 0.06162 0.06282 0.06891 0.06937 0.07030 Eigenvalues --- 0.07612 0.07694 0.08013 0.08029 0.09071 Eigenvalues --- 0.09391 0.09500 0.11717 0.14364 0.14716 Eigenvalues --- 0.16193 0.17013 0.22102 0.34859 0.36384 Eigenvalues --- 0.36483 0.36484 0.36500 0.36561 0.36622 Eigenvalues --- 0.36698 0.36699 0.37881 0.38299 0.43238 Eigenvalues --- 0.47447 0.50590 Eigenvalue 2 is 4.64D-05 Eigenvector: D1 D42 R4 D21 D31 1 0.29889 0.29475 -0.25349 -0.24617 -0.24178 D19 D35 D20 D33 D5 1 -0.24113 -0.23905 -0.23059 -0.22922 0.20279 Use linear search instead of GDIIS. RFO step: Lambda=-5.70868401D-02 EMin=-5.70868231D-02 I= 1 Eig= -5.71D-02 Dot1= 1.77D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.77D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.33D-07. Skip linear search -- no minimum in search direction. Maximum step size ( 0.259) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03226642 RMS(Int)= 0.01577871 Iteration 2 RMS(Cart)= 0.02172787 RMS(Int)= 0.00127923 Iteration 3 RMS(Cart)= 0.00020395 RMS(Int)= 0.00127362 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00000 0.00000 0.01352 0.01352 2.06886 R2 2.05751 -0.00001 0.00000 -0.00087 -0.00087 2.05664 R3 2.66083 0.00002 0.00000 0.07274 0.07267 2.73350 R4 3.69773 -0.00001 0.00000 -0.29142 -0.29123 3.40650 R5 2.05716 0.00001 0.00000 0.01548 0.01548 2.07264 R6 2.66070 0.00000 0.00000 -0.07381 -0.07371 2.58698 R7 2.05750 -0.00001 0.00000 -0.00739 -0.00739 2.05012 R8 2.05534 0.00000 0.00000 0.00261 0.00261 2.05794 R9 3.69855 0.00002 0.00000 0.32793 0.32775 4.02630 R10 2.05534 0.00000 0.00000 0.00249 0.00249 2.05782 R11 2.05750 -0.00001 0.00000 -0.00752 -0.00752 2.04998 R12 2.66070 0.00000 0.00000 -0.07372 -0.07362 2.58707 R13 2.05716 0.00001 0.00000 0.01529 0.01529 2.07245 R14 2.66082 0.00002 0.00000 0.07382 0.07375 2.73457 R15 2.05751 -0.00001 0.00000 -0.00068 -0.00068 2.05683 R16 2.05534 0.00000 0.00000 0.01367 0.01367 2.06901 A1 1.97585 0.00000 0.00000 -0.00359 -0.00584 1.97001 A2 2.05607 0.00000 0.00000 -0.03924 -0.04200 2.01407 A3 1.70749 0.00000 0.00000 0.05981 0.06063 1.76811 A4 2.06548 0.00000 0.00000 -0.02398 -0.02537 2.04011 A5 1.77653 0.00001 0.00000 0.00666 0.00712 1.78365 A6 1.80086 0.00000 0.00000 0.04067 0.04100 1.84186 A7 2.05822 0.00000 0.00000 -0.01626 -0.01668 2.04154 A8 2.08797 0.00001 0.00000 0.00338 0.00373 2.09171 A9 2.05825 0.00000 0.00000 0.00131 0.00096 2.05921 A10 2.06557 0.00000 0.00000 0.02648 0.02389 2.08946 A11 2.05614 0.00000 0.00000 0.02933 0.02468 2.08083 A12 1.80074 0.00000 0.00000 -0.05796 -0.05782 1.74292 A13 1.97590 0.00000 0.00000 0.02910 0.02642 2.00232 A14 1.77647 0.00001 0.00000 -0.00962 -0.00863 1.76784 A15 1.70733 -0.00001 0.00000 -0.06730 -0.06691 1.64042 A16 1.70734 -0.00001 0.00000 -0.06885 -0.06848 1.63886 A17 1.77647 0.00001 0.00000 -0.00899 -0.00800 1.76847 A18 1.80074 0.00000 0.00000 -0.05751 -0.05737 1.74337 A19 1.97590 0.00000 0.00000 0.02941 0.02671 2.00261 A20 2.05615 0.00000 0.00000 0.02935 0.02463 2.08078 A21 2.06557 0.00000 0.00000 0.02642 0.02385 2.08942 A22 2.05825 0.00000 0.00000 0.00171 0.00137 2.05962 A23 2.08798 0.00000 0.00000 0.00285 0.00320 2.09118 A24 2.05822 0.00000 0.00000 -0.01600 -0.01643 2.04180 A25 1.80086 0.00000 0.00000 0.04120 0.04155 1.84241 A26 1.77652 0.00001 0.00000 0.00904 0.00951 1.78603 A27 1.70748 0.00000 0.00000 0.05990 0.06075 1.76824 A28 2.06549 0.00000 0.00000 -0.02493 -0.02644 2.03905 A29 2.05608 -0.00001 0.00000 -0.04019 -0.04302 2.01306 A30 1.97585 0.00000 0.00000 -0.00355 -0.00597 1.96988 D1 -2.86585 0.00000 0.00000 0.00020 -0.00105 -2.86691 D2 0.69986 0.00000 0.00000 0.02948 0.02814 0.72800 D3 -0.38321 -0.00001 0.00000 -0.10537 -0.10448 -0.48768 D4 -3.10068 -0.00001 0.00000 -0.07609 -0.07528 3.10722 D5 1.56094 0.00000 0.00000 -0.08100 -0.08071 1.48023 D6 -1.15654 0.00000 0.00000 -0.05172 -0.05151 -1.20804 D7 -1.15617 0.00000 0.00000 0.01424 0.01430 -1.14187 D8 0.99339 0.00000 0.00000 0.00707 0.00651 0.99990 D9 3.01427 0.00000 0.00000 0.02349 0.02248 3.03675 D10 3.10613 0.00000 0.00000 -0.00151 -0.00096 3.10516 D11 -1.02751 0.00000 0.00000 -0.00867 -0.00875 -1.03626 D12 0.99338 0.00000 0.00000 0.00775 0.00721 1.00059 D13 0.95657 -0.00001 0.00000 0.00580 0.00698 0.96355 D14 3.10612 0.00000 0.00000 -0.00136 -0.00081 3.10532 D15 -1.15618 0.00000 0.00000 0.01506 0.01516 -1.14102 D16 3.10044 0.00000 0.00000 -0.05916 -0.06030 3.04014 D17 -0.69975 0.00001 0.00000 0.08411 0.08498 -0.61477 D18 1.15641 0.00000 0.00000 -0.02071 -0.02128 1.13513 D19 0.38297 0.00001 0.00000 -0.02567 -0.02660 0.35636 D20 2.86597 0.00001 0.00000 0.11760 0.11867 2.98464 D21 -1.56106 0.00000 0.00000 0.01278 0.01242 -1.54864 D22 1.15625 0.00000 0.00000 -0.01281 -0.01295 1.14331 D23 -3.10605 0.00000 0.00000 -0.00465 -0.00579 -3.11184 D24 -0.95648 0.00000 0.00000 -0.00239 -0.00452 -0.96099 D25 -0.99333 0.00000 0.00000 -0.01470 -0.01388 -1.00721 D26 1.02756 0.00000 0.00000 -0.00655 -0.00673 1.02083 D27 -3.10605 0.00000 0.00000 -0.00428 -0.00545 -3.11151 D28 -3.01421 0.00000 0.00000 -0.02283 -0.02102 -3.03523 D29 -0.99333 0.00000 0.00000 -0.01468 -0.01387 -1.00720 D30 1.15625 0.00000 0.00000 -0.01241 -0.01259 1.14365 D31 -1.56106 0.00000 0.00000 0.01147 0.01110 -1.54997 D32 1.15641 0.00000 0.00000 -0.02163 -0.02221 1.13421 D33 2.86596 0.00001 0.00000 0.11786 0.11894 2.98489 D34 -0.69975 0.00001 0.00000 0.08477 0.08563 -0.61412 D35 0.38296 0.00001 0.00000 -0.02593 -0.02686 0.35609 D36 3.10043 0.00000 0.00000 -0.05903 -0.06017 3.04027 D37 -1.15654 0.00000 0.00000 -0.05085 -0.05064 -1.20718 D38 -3.10066 -0.00001 0.00000 -0.07805 -0.07718 3.10534 D39 0.69985 0.00000 0.00000 0.03041 0.02901 0.72886 D40 1.56094 0.00000 0.00000 -0.07970 -0.07941 1.48153 D41 -0.38318 -0.00001 0.00000 -0.10690 -0.10595 -0.48914 D42 -2.86586 0.00000 0.00000 0.00156 0.00024 -2.86561 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.159606 0.001800 NO RMS Displacement 0.046942 0.001200 NO Predicted change in Energy=-1.027867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869684 1.219398 0.243983 2 1 0 0.786401 1.276188 1.334128 3 1 0 1.234760 2.143033 -0.201071 4 6 0 1.415613 -0.016355 -0.272979 5 1 0 1.758236 -0.011418 -1.314873 6 6 0 1.029150 -1.211924 0.270478 7 1 0 1.365373 -2.140513 -0.178553 8 1 0 0.827068 -1.269656 1.339024 9 6 0 -1.031732 -1.209369 -0.270189 10 1 0 -0.828134 -1.267133 -1.338379 11 1 0 -1.370767 -2.137162 0.178196 12 6 0 -1.415849 -0.012954 0.273191 13 1 0 -1.759914 -0.007064 1.314499 14 6 0 -0.865759 1.221686 -0.243615 15 1 0 -1.230765 2.145947 0.200442 16 1 0 -0.782443 1.277403 -1.333890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094795 0.000000 3 H 1.088326 1.819142 0.000000 4 C 1.446504 2.156240 2.168141 0.000000 5 H 2.175882 3.101548 2.481177 1.096794 0.000000 6 C 2.436689 2.716796 3.394167 1.368972 2.118046 7 H 3.422461 3.781171 4.285596 2.126849 2.445120 8 H 2.719617 2.546174 3.766238 2.125018 3.081137 9 C 3.127086 3.472382 4.047266 2.722644 3.210977 10 H 3.401366 4.027096 4.144663 2.780993 2.875183 11 H 4.036142 4.200061 5.025205 3.530623 4.066781 12 C 2.596769 2.763581 3.449483 2.883659 3.549192 13 H 3.092733 2.851463 3.985967 3.550231 4.392151 14 C 1.802643 2.285142 2.294094 2.595817 3.090872 15 H 2.296144 2.471979 2.498006 3.450072 3.985540 16 H 2.285295 3.095091 2.470162 2.762389 2.848941 6 7 8 9 10 6 C 0.000000 7 H 1.084874 0.000000 8 H 1.089018 1.830629 0.000000 9 C 2.130624 2.573235 2.459337 0.000000 10 H 2.457839 2.630487 3.147727 1.088953 0.000000 11 H 2.573749 2.759301 2.632597 1.084801 1.830684 12 C 2.723151 3.530690 2.783159 1.369020 2.124978 13 H 3.212560 4.067951 2.878752 2.118260 3.081193 14 C 3.126888 4.035661 3.402527 2.436859 2.719218 15 H 4.048137 5.025665 4.146973 3.394003 3.765528 16 H 3.471688 4.198817 4.027717 2.716182 2.544951 11 12 13 14 15 11 H 0.000000 12 C 2.126808 0.000000 13 H 2.445391 1.096694 0.000000 14 C 3.422691 1.447074 2.176478 0.000000 15 H 4.285454 2.168041 2.481244 1.088427 0.000000 16 H 3.780448 2.156139 3.101495 1.094873 1.819213 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 0.867696 1.221534 0.244934 2 1 0 0.783035 1.278205 1.334979 3 1 0 1.232126 2.145639 -0.199672 4 6 0 1.415817 -0.013516 -0.271388 5 1 0 1.759679 -0.008128 -1.312871 6 6 0 1.030227 -1.209583 0.271593 7 1 0 1.368171 -2.137737 -0.177046 8 1 0 0.826940 -1.267586 1.339895 9 6 0 -1.030007 -1.209648 -0.271540 10 1 0 -0.825058 -1.267138 -1.339487 11 1 0 -1.368397 -2.137877 0.176429 12 6 0 -1.416299 -0.013730 0.271393 13 1 0 -1.761617 -0.008291 1.312289 14 6 0 -0.867165 1.221617 -0.244740 15 1 0 -1.233879 2.145406 0.198890 16 1 0 -0.782615 1.277454 -1.334914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229091 4.1037801 2.4856358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3824925250 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= 74 RedAO= T EigKep= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000003 -0.002564 -0.000043 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.296243644 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0090 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 -0.016150365 -0.001867752 -0.000197889 2 1 0.003744417 0.001072904 -0.002713521 3 1 0.003498813 0.000735116 0.001604214 4 6 -0.000024260 0.003523799 -0.008358450 5 1 0.000623960 0.000790312 0.005232520 6 6 0.017596524 -0.001198099 0.008377831 7 1 -0.001767144 -0.002259552 -0.001028241 8 1 -0.002033080 -0.000741949 -0.002709276 9 6 -0.017564301 -0.001070867 -0.008301388 10 1 0.001961352 -0.000769582 0.002674008 11 1 0.001756459 -0.002320371 0.001035732 12 6 0.000263255 0.003725067 0.008153102 13 1 -0.000616201 0.000788419 -0.005186312 14 6 0.015701134 -0.002268758 0.000255124 15 1 -0.003290980 0.000739726 -0.001595628 16 1 -0.003699583 0.001121587 0.002758174 ------------------------------------------------------------------- Cartesian Forces: Max 0.017596524 RMS 0.005794620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011749980 RMS 0.002216327 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 4 5 6 7 9 8 10 ITU= 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03202 0.00004 0.00809 0.01254 0.01888 Eigenvalues --- 0.02331 0.03518 0.04383 0.05760 0.05887 Eigenvalues --- 0.06247 0.06397 0.06738 0.06817 0.06950 Eigenvalues --- 0.07575 0.07806 0.07901 0.08234 0.09096 Eigenvalues --- 0.09205 0.09443 0.11755 0.14219 0.14528 Eigenvalues --- 0.16021 0.17037 0.22132 0.33213 0.36343 Eigenvalues --- 0.36483 0.36484 0.36500 0.36539 0.36621 Eigenvalues --- 0.36698 0.36699 0.37706 0.38296 0.43242 Eigenvalues --- 0.47446 0.50448 RFO step: Lambda=-3.90589812D-02 EMin=-3.20181557D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.259) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02407700 RMS(Int)= 0.00061448 Iteration 2 RMS(Cart)= 0.00058595 RMS(Int)= 0.00038714 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00038714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 -0.00293 0.00000 -0.00478 -0.00478 2.06408 R2 2.05664 0.00114 0.00000 0.00391 0.00391 2.06055 R3 2.73350 0.00091 0.00000 0.03060 0.03064 2.76413 R4 3.40650 -0.00639 0.00000 -0.13571 -0.13570 3.27081 R5 2.07264 -0.00477 0.00000 -0.01107 -0.01107 2.06157 R6 2.58698 0.00429 0.00000 -0.02057 -0.02061 2.56637 R7 2.05012 0.00181 0.00000 0.00323 0.00323 2.05335 R8 2.05794 -0.00224 0.00000 -0.00709 -0.00709 2.05086 R9 4.02630 0.01175 0.00000 0.18459 0.18457 4.21087 R10 2.05782 -0.00222 0.00000 -0.00704 -0.00704 2.05079 R11 2.04998 0.00186 0.00000 0.00336 0.00336 2.05333 R12 2.58707 0.00426 0.00000 -0.02065 -0.02069 2.56638 R13 2.07245 -0.00472 0.00000 -0.01097 -0.01097 2.06148 R14 2.73457 0.00063 0.00000 0.03011 0.03015 2.76472 R15 2.05683 0.00108 0.00000 0.00377 0.00377 2.06060 R16 2.06901 -0.00297 0.00000 -0.00487 -0.00487 2.06414 A1 1.97001 -0.00105 0.00000 -0.01635 -0.01736 1.95264 A2 2.01407 -0.00081 0.00000 -0.01757 -0.01860 1.99547 A3 1.76811 0.00153 0.00000 0.03288 0.03293 1.80104 A4 2.04011 -0.00179 0.00000 -0.02057 -0.02136 2.01875 A5 1.78365 0.00149 0.00000 0.01504 0.01534 1.79899 A6 1.84186 0.00199 0.00000 0.02698 0.02700 1.86887 A7 2.04154 -0.00061 0.00000 -0.00569 -0.00585 2.03570 A8 2.09171 -0.00015 0.00000 0.00141 0.00155 2.09326 A9 2.05921 0.00111 0.00000 0.01159 0.01145 2.07066 A10 2.08946 0.00129 0.00000 0.01531 0.01477 2.10423 A11 2.08083 0.00085 0.00000 0.01601 0.01490 2.09573 A12 1.74292 -0.00190 0.00000 -0.02640 -0.02636 1.71657 A13 2.00232 -0.00041 0.00000 -0.00007 -0.00077 2.00155 A14 1.76784 -0.00008 0.00000 -0.00271 -0.00245 1.76539 A15 1.64042 -0.00155 0.00000 -0.03470 -0.03441 1.60601 A16 1.63886 -0.00147 0.00000 -0.03414 -0.03384 1.60502 A17 1.76847 -0.00010 0.00000 -0.00285 -0.00259 1.76588 A18 1.74337 -0.00193 0.00000 -0.02658 -0.02654 1.71683 A19 2.00261 -0.00043 0.00000 -0.00024 -0.00092 2.00169 A20 2.08078 0.00084 0.00000 0.01599 0.01489 2.09567 A21 2.08942 0.00130 0.00000 0.01536 0.01482 2.10424 A22 2.05962 0.00105 0.00000 0.01142 0.01128 2.07089 A23 2.09118 -0.00004 0.00000 0.00167 0.00181 2.09300 A24 2.04180 -0.00066 0.00000 -0.00583 -0.00598 2.03582 A25 1.84241 0.00200 0.00000 0.02681 0.02684 1.86924 A26 1.78603 0.00133 0.00000 0.01384 0.01413 1.80016 A27 1.76824 0.00153 0.00000 0.03280 0.03284 1.80107 A28 2.03905 -0.00171 0.00000 -0.02003 -0.02078 2.01826 A29 2.01306 -0.00078 0.00000 -0.01721 -0.01822 1.99484 A30 1.96988 -0.00106 0.00000 -0.01640 -0.01736 1.95252 D1 -2.86691 0.00305 0.00000 0.04989 0.04940 -2.81750 D2 0.72800 0.00196 0.00000 0.02977 0.02939 0.75739 D3 -0.48768 -0.00187 0.00000 -0.02389 -0.02344 -0.51112 D4 3.10722 -0.00296 0.00000 -0.04401 -0.04345 3.06378 D5 1.48023 0.00037 0.00000 0.00207 0.00211 1.48234 D6 -1.20804 -0.00072 0.00000 -0.01805 -0.01790 -1.22594 D7 -1.14187 0.00029 0.00000 0.00038 0.00043 -1.14144 D8 0.99990 -0.00014 0.00000 -0.00391 -0.00402 0.99587 D9 3.03675 -0.00031 0.00000 -0.00563 -0.00595 3.03080 D10 3.10516 0.00040 0.00000 0.00172 0.00198 3.10714 D11 -1.03626 -0.00002 0.00000 -0.00257 -0.00248 -1.03873 D12 1.00059 -0.00019 0.00000 -0.00429 -0.00440 0.99619 D13 0.96355 0.00086 0.00000 0.00607 0.00649 0.97004 D14 3.10532 0.00043 0.00000 0.00178 0.00204 3.10735 D15 -1.14102 0.00026 0.00000 0.00007 0.00011 -1.14091 D16 3.04014 -0.00170 0.00000 -0.03516 -0.03536 3.00478 D17 -0.61477 0.00190 0.00000 0.03212 0.03243 -0.58234 D18 1.13513 -0.00083 0.00000 -0.02018 -0.02020 1.11493 D19 0.35636 -0.00236 0.00000 -0.05105 -0.05130 0.30506 D20 2.98464 0.00124 0.00000 0.01622 0.01649 3.00112 D21 -1.54864 -0.00149 0.00000 -0.03607 -0.03615 -1.58479 D22 1.14331 0.00065 0.00000 0.00818 0.00813 1.15143 D23 -3.11184 -0.00019 0.00000 -0.00132 -0.00155 -3.11340 D24 -0.96099 0.00049 0.00000 0.00482 0.00432 -0.95667 D25 -1.00721 -0.00004 0.00000 0.00195 0.00216 -1.00505 D26 1.02083 -0.00088 0.00000 -0.00755 -0.00752 1.01331 D27 -3.11151 -0.00020 0.00000 -0.00141 -0.00164 -3.11315 D28 -3.03523 0.00079 0.00000 0.01142 0.01180 -3.02343 D29 -1.00720 -0.00004 0.00000 0.00191 0.00212 -1.00508 D30 1.14365 0.00064 0.00000 0.00805 0.00800 1.15165 D31 -1.54997 -0.00145 0.00000 -0.03563 -0.03570 -1.58567 D32 1.13421 -0.00078 0.00000 -0.01988 -0.01989 1.11431 D33 2.98489 0.00121 0.00000 0.01611 0.01637 3.00127 D34 -0.61412 0.00188 0.00000 0.03187 0.03218 -0.58194 D35 0.35609 -0.00236 0.00000 -0.05089 -0.05114 0.30496 D36 3.04027 -0.00169 0.00000 -0.03513 -0.03533 3.00494 D37 -1.20718 -0.00078 0.00000 -0.01837 -0.01821 -1.22540 D38 3.10534 -0.00287 0.00000 -0.04298 -0.04244 3.06290 D39 0.72886 0.00191 0.00000 0.02938 0.02902 0.75788 D40 1.48153 0.00032 0.00000 0.00161 0.00165 1.48318 D41 -0.48914 -0.00177 0.00000 -0.02301 -0.02258 -0.51171 D42 -2.86561 0.00301 0.00000 0.04936 0.04889 -2.81673 Item Value Threshold Converged? Maximum Force 0.011750 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.092916 0.001800 NO RMS Displacement 0.024198 0.001200 NO Predicted change in Energy=-6.682195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834556 1.219230 0.235427 2 1 0 0.785807 1.278440 1.324995 3 1 0 1.216416 2.140784 -0.204893 4 6 0 1.423680 -0.018435 -0.275116 5 1 0 1.778805 -0.001983 -1.306502 6 6 0 1.078277 -1.210875 0.275448 7 1 0 1.408637 -2.143355 -0.174009 8 1 0 0.847657 -1.274752 1.334003 9 6 0 -1.080901 -1.208321 -0.275224 10 1 0 -0.849387 -1.272524 -1.333525 11 1 0 -1.413901 -2.140039 0.173842 12 6 0 -1.423817 -0.015098 0.275219 13 1 0 -1.779834 0.002336 1.306231 14 6 0 -0.831070 1.221262 -0.235189 15 1 0 -1.211801 2.143619 0.204499 16 1 0 -0.782203 1.279817 -1.324816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092264 0.000000 3 H 1.090395 1.808208 0.000000 4 C 1.462716 2.156182 2.170281 0.000000 5 H 2.181860 3.090356 2.474121 1.090936 0.000000 6 C 2.442625 2.717310 3.388721 1.358064 2.110622 7 H 3.435722 3.787295 4.288560 2.127377 2.450518 8 H 2.725251 2.553957 3.764316 2.121179 3.075588 9 C 3.134125 3.497038 4.061911 2.772860 3.270582 10 H 3.392066 4.031005 4.146327 2.803534 2.919315 11 H 4.042777 4.224910 5.038597 3.571363 4.117776 12 C 2.573985 2.767257 3.442262 2.900193 3.571947 13 H 3.076115 2.865538 3.979192 3.572617 4.414782 14 C 1.730836 2.247606 2.244692 2.573391 3.074978 15 H 2.245668 2.448364 2.462489 3.442422 3.978750 16 H 2.247652 3.078987 2.447443 2.766451 2.863933 6 7 8 9 10 6 C 0.000000 7 H 1.086585 0.000000 8 H 1.085267 1.828460 0.000000 9 C 2.228294 2.661265 2.512640 0.000000 10 H 2.511670 2.683560 3.161593 1.085230 0.000000 11 H 2.661695 2.843893 2.685021 1.086577 1.828501 12 C 2.773150 3.571285 2.804880 1.358072 2.121120 13 H 3.271573 4.118427 2.921546 2.110733 3.075599 14 C 3.133951 4.042360 3.392724 2.442722 2.725004 15 H 4.062280 5.038661 4.147579 3.388623 3.763893 16 H 3.496539 4.224008 4.031327 2.716928 2.553240 11 12 13 14 15 11 H 0.000000 12 C 2.127382 0.000000 13 H 2.450710 1.090888 0.000000 14 C 3.435891 1.463028 2.182180 0.000000 15 H 4.288532 2.170256 2.474180 1.090423 0.000000 16 H 3.786877 2.156058 3.090248 1.092294 1.808179 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 0.833313 1.221081 0.236691 2 1 0 0.782798 1.280251 1.326180 3 1 0 1.215293 2.142879 -0.203015 4 6 0 1.424027 -0.016209 -0.272925 5 1 0 1.780779 0.000476 -1.303745 6 6 0 1.078501 -1.208871 0.277082 7 1 0 1.410161 -2.141138 -0.171857 8 1 0 0.846240 -1.272902 1.335268 9 6 0 -1.079801 -1.207671 -0.277019 10 1 0 -0.846566 -1.271720 -1.334952 11 1 0 -1.412927 -2.139603 0.171511 12 6 0 -1.424342 -0.014669 0.272887 13 1 0 -1.782007 0.002532 1.303332 14 6 0 -0.831564 1.222068 -0.236570 15 1 0 -1.213573 2.144181 0.202519 16 1 0 -0.781003 1.280663 -1.326118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292188 4.0430341 2.4621462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0426154275 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= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000320 0.000305 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.301908675 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.015330302 -0.000140392 -0.001627251 2 1 0.003423337 0.001000824 -0.000167859 3 1 0.004037081 0.000267575 0.002096705 4 6 -0.003812485 0.001799291 -0.005695157 5 1 0.001503080 0.000271421 0.001686689 6 6 0.024104183 -0.002172774 0.006837176 7 1 -0.001766280 -0.000801503 -0.001101966 8 1 -0.003971513 -0.000206858 -0.001023898 9 6 -0.024097151 -0.002095099 -0.006805793 10 1 0.003937418 -0.000230946 0.001005487 11 1 0.001768295 -0.000816777 0.001100381 12 6 0.003936189 0.001905700 0.005620775 13 1 -0.001501655 0.000270528 -0.001664915 14 6 0.015099915 -0.000368602 0.001638418 15 1 -0.003935070 0.000283698 -0.002079925 16 1 -0.003395041 0.001033913 0.000181134 ------------------------------------------------------------------- Cartesian Forces: Max 0.024104183 RMS 0.006378716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013995828 RMS 0.002218365 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 10 11 DE= -5.67D-03 DEPred=-6.68D-03 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 4.3526D-01 9.1479D-01 Trust test= 8.48D-01 RLast= 3.05D-01 DXMaxT set to 4.35D-01 ITU= 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03410 0.00003 0.00805 0.00827 0.01796 Eigenvalues --- 0.02324 0.03457 0.04379 0.05585 0.05757 Eigenvalues --- 0.05929 0.06384 0.06497 0.06684 0.06909 Eigenvalues --- 0.07396 0.07615 0.07919 0.08478 0.09097 Eigenvalues --- 0.09145 0.09534 0.11890 0.14214 0.14323 Eigenvalues --- 0.15991 0.17041 0.22107 0.25813 0.36351 Eigenvalues --- 0.36483 0.36484 0.36500 0.36534 0.36588 Eigenvalues --- 0.36698 0.36699 0.37732 0.38208 0.43276 Eigenvalues --- 0.47446 0.50518 RFO step: Lambda=-3.92162766D-02 EMin=-3.40994503D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.435) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.02886243 RMS(Int)= 0.01703881 Iteration 2 RMS(Cart)= 0.02391950 RMS(Int)= 0.00123853 Iteration 3 RMS(Cart)= 0.00011252 RMS(Int)= 0.00123678 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 -0.00027 0.00000 0.02851 0.02851 2.09259 R2 2.06055 0.00079 0.00000 -0.00167 -0.00167 2.05887 R3 2.76413 0.00206 0.00000 0.05050 0.05074 2.81488 R4 3.27081 -0.00579 0.00000 -0.08360 -0.08350 3.18731 R5 2.06157 -0.00110 0.00000 0.03717 0.03717 2.09874 R6 2.56637 0.00292 0.00000 -0.05219 -0.05241 2.51396 R7 2.05335 0.00061 0.00000 -0.01349 -0.01349 2.03986 R8 2.05086 -0.00014 0.00000 0.01799 0.01799 2.06884 R9 4.21087 0.01400 0.00000 0.36352 0.36340 4.57426 R10 2.05079 -0.00013 0.00000 0.01789 0.01789 2.06868 R11 2.05333 0.00061 0.00000 -0.01394 -0.01394 2.03940 R12 2.56638 0.00292 0.00000 -0.05185 -0.05208 2.51430 R13 2.06148 -0.00108 0.00000 0.03695 0.03695 2.09843 R14 2.76472 0.00192 0.00000 0.05173 0.05196 2.81669 R15 2.06060 0.00078 0.00000 -0.00126 -0.00126 2.05934 R16 2.06414 -0.00028 0.00000 0.02880 0.02880 2.09294 A1 1.95264 -0.00121 0.00000 -0.00495 -0.00635 1.94629 A2 1.99547 -0.00118 0.00000 -0.02801 -0.02880 1.96667 A3 1.80104 0.00189 0.00000 0.03441 0.03421 1.83525 A4 2.01875 -0.00190 0.00000 -0.02403 -0.02476 1.99399 A5 1.79899 0.00191 0.00000 0.02825 0.02812 1.82711 A6 1.86887 0.00161 0.00000 0.01043 0.01140 1.88026 A7 2.03570 -0.00026 0.00000 -0.00277 -0.00265 2.03304 A8 2.09326 0.00040 0.00000 0.02774 0.02676 2.12001 A9 2.07066 0.00044 0.00000 -0.00804 -0.00813 2.06253 A10 2.10423 0.00102 0.00000 0.01138 0.00980 2.11404 A11 2.09573 0.00064 0.00000 0.01414 0.00757 2.10329 A12 1.71657 -0.00217 0.00000 -0.06183 -0.06169 1.65487 A13 2.00155 0.00011 0.00000 0.03220 0.03014 2.03169 A14 1.76539 0.00034 0.00000 0.00952 0.00951 1.77489 A15 1.60601 -0.00234 0.00000 -0.08242 -0.08205 1.52396 A16 1.60502 -0.00230 0.00000 -0.08373 -0.08337 1.52165 A17 1.76588 0.00033 0.00000 0.00984 0.00983 1.77571 A18 1.71683 -0.00219 0.00000 -0.06139 -0.06126 1.65557 A19 2.00169 0.00010 0.00000 0.03252 0.03044 2.03213 A20 2.09567 0.00063 0.00000 0.01420 0.00757 2.10323 A21 2.10424 0.00103 0.00000 0.01119 0.00962 2.11386 A22 2.07089 0.00041 0.00000 -0.00770 -0.00778 2.06311 A23 2.09300 0.00045 0.00000 0.02709 0.02608 2.11908 A24 2.03582 -0.00028 0.00000 -0.00238 -0.00226 2.03355 A25 1.86924 0.00160 0.00000 0.01055 0.01152 1.88076 A26 1.80016 0.00183 0.00000 0.03065 0.03052 1.83068 A27 1.80107 0.00189 0.00000 0.03459 0.03440 1.83547 A28 2.01826 -0.00186 0.00000 -0.02540 -0.02617 1.99209 A29 1.99484 -0.00116 0.00000 -0.02870 -0.02950 1.96533 A30 1.95252 -0.00121 0.00000 -0.00511 -0.00664 1.94587 D1 -2.81750 0.00289 0.00000 0.00817 0.00792 -2.80959 D2 0.75739 0.00136 0.00000 -0.03100 -0.03148 0.72592 D3 -0.51112 -0.00219 0.00000 -0.05410 -0.05360 -0.56472 D4 3.06378 -0.00371 0.00000 -0.09327 -0.09299 2.97078 D5 1.48234 0.00020 0.00000 -0.02544 -0.02520 1.45714 D6 -1.22594 -0.00132 0.00000 -0.06460 -0.06460 -1.29054 D7 -1.14144 0.00023 0.00000 0.00842 0.00848 -1.13296 D8 0.99587 -0.00020 0.00000 -0.00002 -0.00003 0.99584 D9 3.03080 -0.00012 0.00000 0.01909 0.01927 3.05007 D10 3.10714 0.00012 0.00000 -0.00983 -0.00992 3.09722 D11 -1.03873 -0.00031 0.00000 -0.01827 -0.01844 -1.05717 D12 0.99619 -0.00023 0.00000 0.00085 0.00087 0.99706 D13 0.97004 0.00057 0.00000 -0.00162 -0.00165 0.96839 D14 3.10735 0.00013 0.00000 -0.01006 -0.01016 3.09719 D15 -1.14091 0.00021 0.00000 0.00905 0.00914 -1.13177 D16 3.00478 -0.00130 0.00000 -0.01488 -0.01503 2.98975 D17 -0.58234 0.00330 0.00000 0.14214 0.14272 -0.43962 D18 1.11493 -0.00062 0.00000 0.01105 0.01137 1.12630 D19 0.30506 -0.00268 0.00000 -0.05636 -0.05660 0.24847 D20 3.00112 0.00192 0.00000 0.10066 0.10115 3.10228 D21 -1.58479 -0.00200 0.00000 -0.03043 -0.03020 -1.61499 D22 1.15143 0.00054 0.00000 -0.00518 -0.00481 1.14662 D23 -3.11340 0.00014 0.00000 0.00983 0.00878 -3.10461 D24 -0.95667 0.00061 0.00000 0.00422 0.00207 -0.95460 D25 -1.00505 0.00007 0.00000 0.00043 0.00188 -1.00317 D26 1.01331 -0.00033 0.00000 0.01544 0.01547 1.02878 D27 -3.11315 0.00014 0.00000 0.00983 0.00876 -3.10439 D28 -3.02343 0.00046 0.00000 -0.01453 -0.01168 -3.03511 D29 -1.00508 0.00006 0.00000 0.00047 0.00191 -1.00316 D30 1.15165 0.00053 0.00000 -0.00513 -0.00480 1.14685 D31 -1.58567 -0.00198 0.00000 -0.03126 -0.03105 -1.61672 D32 1.11431 -0.00059 0.00000 0.01054 0.01085 1.12516 D33 3.00127 0.00190 0.00000 0.10107 0.10156 3.10283 D34 -0.58194 0.00329 0.00000 0.14288 0.14346 -0.43848 D35 0.30496 -0.00268 0.00000 -0.05659 -0.05683 0.24813 D36 3.00494 -0.00130 0.00000 -0.01478 -0.01494 2.99000 D37 -1.22540 -0.00135 0.00000 -0.06398 -0.06399 -1.28938 D38 3.06290 -0.00366 0.00000 -0.09493 -0.09461 2.96828 D39 0.75788 0.00134 0.00000 -0.03047 -0.03098 0.72691 D40 1.48318 0.00017 0.00000 -0.02450 -0.02428 1.45890 D41 -0.51171 -0.00214 0.00000 -0.05545 -0.05491 -0.56662 D42 -2.81673 0.00286 0.00000 0.00902 0.00873 -2.80800 Item Value Threshold Converged? Maximum Force 0.013996 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.191534 0.001800 NO RMS Displacement 0.042466 0.001200 NO Predicted change in Energy=-1.380194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812187 1.226359 0.234821 2 1 0 0.793288 1.275886 1.340902 3 1 0 1.226671 2.135849 -0.198839 4 6 0 1.429797 -0.030251 -0.273414 5 1 0 1.780228 -0.018908 -1.327221 6 6 0 1.173651 -1.207505 0.290711 7 1 0 1.509782 -2.128043 -0.161870 8 1 0 0.861611 -1.265615 1.338474 9 6 0 -1.176128 -1.204456 -0.290501 10 1 0 -0.861833 -1.262728 -1.337489 11 1 0 -1.515256 -2.124057 0.161167 12 6 0 -1.430248 -0.026668 0.273852 13 1 0 -1.782576 -0.014312 1.326842 14 6 0 -0.807896 1.228755 -0.234341 15 1 0 -1.223284 2.138773 0.197960 16 1 0 -0.789073 1.277026 -1.340663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107351 0.000000 3 H 1.089509 1.816083 0.000000 4 C 1.489568 2.171901 2.176881 0.000000 5 H 2.219857 3.125607 2.494524 1.110603 0.000000 6 C 2.461193 2.723014 3.379420 1.330329 2.097237 7 H 3.449060 3.789250 4.273440 2.102278 2.424796 8 H 2.725881 2.542420 3.750540 2.108825 3.082866 9 C 3.184058 3.562608 4.115760 2.858303 3.349680 10 H 3.386747 4.044473 4.148336 2.811196 2.920219 11 H 4.080160 4.275601 5.078835 3.639536 4.184157 12 C 2.569069 2.789149 3.458198 2.911936 3.587569 13 H 3.076454 2.880952 4.000807 3.588929 4.442707 14 C 1.686650 2.246643 2.227901 2.567858 3.073993 15 H 2.230920 2.473349 2.481882 3.459147 4.000356 16 H 2.246943 3.113625 2.470741 2.787719 2.877660 6 7 8 9 10 6 C 0.000000 7 H 1.079446 0.000000 8 H 1.094785 1.847956 0.000000 9 C 2.420595 2.843180 2.609537 0.000000 10 H 2.607160 2.784854 3.182930 1.094696 0.000000 11 H 2.843778 3.042240 2.787915 1.079202 1.847923 12 C 2.859187 3.639974 2.814431 1.330510 2.108876 13 H 3.352097 4.186137 2.925340 2.097623 3.083013 14 C 3.183955 4.079826 3.388640 2.461558 2.725313 15 H 4.117217 5.079847 4.151797 3.379053 3.749461 16 H 3.561819 4.274199 4.045683 2.722206 2.540797 11 12 13 14 15 11 H 0.000000 12 C 2.102134 0.000000 13 H 2.425136 1.110439 0.000000 14 C 3.449367 1.490526 2.220925 0.000000 15 H 4.272976 2.176632 2.494585 1.089754 0.000000 16 H 3.788166 2.171954 3.125730 1.107535 1.816180 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 0.811377 1.229469 0.228365 2 1 0 0.800991 1.278971 1.334560 3 1 0 1.220662 2.139776 -0.208505 4 6 0 1.427510 -0.025916 -0.284667 5 1 0 1.769703 -0.013889 -1.341170 6 6 0 1.178107 -1.203670 0.281431 7 1 0 1.512535 -2.123544 -0.173756 8 1 0 0.874349 -1.262388 1.331592 9 6 0 -1.176128 -1.205304 -0.281470 10 1 0 -0.869878 -1.262962 -1.330873 11 1 0 -1.509899 -2.125572 0.172822 12 6 0 -1.428189 -0.028016 0.284849 13 1 0 -1.772332 -0.016348 1.340550 14 6 0 -0.812311 1.228636 -0.228170 15 1 0 -1.226131 2.137831 0.207355 16 1 0 -0.802197 1.276931 -1.334605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151755 3.8636086 2.3985093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3673714142 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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000006 -0.004773 -0.000644 Ang= -0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.309750667 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0092 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 -0.017428234 -0.005766576 0.002868992 2 1 0.002938765 0.000961501 -0.008957853 3 1 0.003916530 0.001422957 0.002216369 4 6 -0.000811549 0.016874790 -0.022874609 5 1 -0.000979163 0.002203542 0.013109670 6 6 0.018138424 -0.008568844 0.021615905 7 1 -0.000892389 -0.005271330 -0.001452295 8 1 -0.000616823 -0.001715488 -0.007456866 9 6 -0.018098431 -0.008207163 -0.021456040 10 1 0.000525150 -0.001739106 0.007412662 11 1 0.000826910 -0.005445052 0.001495683 12 6 0.001181734 0.016984622 0.022458576 13 1 0.001002226 0.002202756 -0.013044447 14 6 0.016699220 -0.006339603 -0.002777462 15 1 -0.003528210 0.001396194 -0.002215048 16 1 -0.002874159 0.001006800 0.009056761 ------------------------------------------------------------------- Cartesian Forces: Max 0.022874609 RMS 0.009954777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017249979 RMS 0.004536457 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 11 12 DE= -7.84D-03 DEPred=-1.38D-02 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 7.3201D-01 1.6292D+00 Trust test= 5.68D-01 RLast= 5.43D-01 DXMaxT set to 7.32D-01 ITU= 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00623 0.00802 0.01292 0.01961 Eigenvalues --- 0.02309 0.03387 0.04439 0.05394 0.05650 Eigenvalues --- 0.05816 0.06340 0.06595 0.06648 0.06986 Eigenvalues --- 0.07453 0.07828 0.08003 0.08625 0.08814 Eigenvalues --- 0.09392 0.09672 0.11982 0.14604 0.14976 Eigenvalues --- 0.15909 0.17090 0.22102 0.34397 0.36483 Eigenvalues --- 0.36484 0.36500 0.36504 0.36539 0.36698 Eigenvalues --- 0.36699 0.36710 0.38196 0.43288 0.45973 Eigenvalues --- 0.47447 0.60010 RFO step: Lambda=-1.79950299D-02 EMin= 9.45127064D-05 Quartic linear search produced a step of 0.63869. Iteration 1 RMS(Cart)= 0.04982701 RMS(Int)= 0.04638820 Iteration 2 RMS(Cart)= 0.04424668 RMS(Int)= 0.01811279 Iteration 3 RMS(Cart)= 0.02484460 RMS(Int)= 0.00458378 Iteration 4 RMS(Cart)= 0.00011213 RMS(Int)= 0.00458324 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00458324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09259 -0.00896 0.01821 -0.02668 -0.00847 2.08412 R2 2.05887 0.00180 -0.00107 0.01524 0.01417 2.07304 R3 2.81488 -0.00265 0.03241 0.06021 0.09366 2.90853 R4 3.18731 -0.01102 -0.05333 -0.35269 -0.40507 2.78224 R5 2.09874 -0.01272 0.02374 -0.05125 -0.02752 2.07122 R6 2.51396 0.01725 -0.03347 -0.00773 -0.04186 2.47210 R7 2.03986 0.00483 -0.00862 0.01830 0.00968 2.04954 R8 2.06884 -0.00687 0.01149 -0.02703 -0.01554 2.05330 R9 4.57426 0.01487 0.23210 0.38000 0.61104 5.18531 R10 2.06868 -0.00685 0.01143 -0.02679 -0.01537 2.05331 R11 2.03940 0.00501 -0.00890 0.01889 0.00999 2.04939 R12 2.51430 0.01706 -0.03327 -0.00818 -0.04210 2.47220 R13 2.09843 -0.01266 0.02360 -0.05081 -0.02721 2.07122 R14 2.81669 -0.00302 0.03319 0.05791 0.09213 2.90882 R15 2.05934 0.00163 -0.00081 0.01459 0.01378 2.07312 R16 2.09294 -0.00905 0.01839 -0.02711 -0.00872 2.08422 A1 1.94629 -0.00134 -0.00406 -0.06978 -0.08601 1.86028 A2 1.96667 -0.00042 -0.01839 -0.04257 -0.07033 1.89634 A3 1.83525 0.00022 0.02185 0.08090 0.10200 1.93726 A4 1.99399 -0.00292 -0.01582 -0.06820 -0.09234 1.90165 A5 1.82711 0.00185 0.01796 0.05154 0.07190 1.89901 A6 1.88026 0.00334 0.00728 0.07787 0.08579 1.96605 A7 2.03304 -0.00143 -0.00170 -0.01067 -0.01525 2.01779 A8 2.12001 -0.00022 0.01709 -0.00384 0.01378 2.13379 A9 2.06253 0.00229 -0.00519 0.03938 0.03139 2.09392 A10 2.11404 0.00207 0.00626 0.02901 0.03020 2.14424 A11 2.10329 0.00027 0.00483 0.02836 0.01732 2.12062 A12 1.65487 -0.00379 -0.03940 -0.04572 -0.08514 1.56973 A13 2.03169 -0.00125 0.01925 -0.02927 -0.01554 2.01615 A14 1.77489 0.00041 0.00607 0.00673 0.01436 1.78926 A15 1.52396 -0.00055 -0.05240 -0.06207 -0.11104 1.41292 A16 1.52165 -0.00046 -0.05325 -0.05903 -0.10883 1.41282 A17 1.77571 0.00039 0.00628 0.00584 0.01370 1.78940 A18 1.65557 -0.00383 -0.03912 -0.04665 -0.08581 1.56976 A19 2.03213 -0.00128 0.01944 -0.02993 -0.01600 2.01613 A20 2.10323 0.00026 0.00483 0.02837 0.01744 2.12068 A21 2.11386 0.00210 0.00614 0.02926 0.03033 2.14419 A22 2.06311 0.00220 -0.00497 0.03851 0.03075 2.09387 A23 2.11908 -0.00004 0.01666 -0.00258 0.01460 2.13368 A24 2.03355 -0.00152 -0.00144 -0.01133 -0.01564 2.01792 A25 1.88076 0.00340 0.00736 0.07708 0.08504 1.96580 A26 1.83068 0.00154 0.01949 0.04555 0.06743 1.89811 A27 1.83547 0.00021 0.02197 0.08052 0.10166 1.93713 A28 1.99209 -0.00276 -0.01672 -0.06523 -0.08991 1.90218 A29 1.96533 -0.00041 -0.01884 -0.04043 -0.06850 1.89684 A30 1.94587 -0.00132 -0.00424 -0.06947 -0.08531 1.86056 D1 -2.80959 0.00365 0.00506 0.18616 0.18464 -2.62495 D2 0.72592 0.00139 -0.02010 0.10811 0.08274 0.80865 D3 -0.56472 -0.00124 -0.03423 -0.01240 -0.03995 -0.60467 D4 2.97078 -0.00351 -0.05939 -0.09045 -0.14185 2.82893 D5 1.45714 0.00156 -0.01610 0.06331 0.04721 1.50435 D6 -1.29054 -0.00071 -0.04126 -0.01474 -0.05469 -1.34523 D7 -1.13296 0.00079 0.00542 -0.00299 0.00277 -1.13018 D8 0.99584 0.00016 -0.00002 -0.01490 -0.01560 0.98024 D9 3.05007 -0.00055 0.01231 -0.03723 -0.02839 3.02168 D10 3.09722 0.00139 -0.00634 0.01727 0.01408 3.11130 D11 -1.05717 0.00075 -0.01178 0.00536 -0.00429 -1.06146 D12 0.99706 0.00005 0.00055 -0.01697 -0.01708 0.97998 D13 0.96839 0.00210 -0.00105 0.02938 0.03237 1.00077 D14 3.09719 0.00146 -0.00649 0.01746 0.01400 3.11119 D15 -1.13177 0.00076 0.00584 -0.00487 0.00121 -1.13056 D16 2.98975 -0.00126 -0.00960 -0.08792 -0.09775 2.89200 D17 -0.43962 0.00303 0.09116 0.02301 0.11592 -0.32370 D18 1.12630 0.00018 0.00726 -0.07382 -0.06533 1.06097 D19 0.24847 -0.00275 -0.03615 -0.15621 -0.19371 0.05476 D20 3.10228 0.00154 0.06461 -0.04528 0.01996 3.12224 D21 -1.61499 -0.00131 -0.01929 -0.14211 -0.16129 -1.77628 D22 1.14662 0.00136 -0.00307 0.04518 0.04169 1.18831 D23 -3.10461 -0.00002 0.00561 0.00259 0.00457 -3.10004 D24 -0.95460 0.00111 0.00132 0.02048 0.01429 -0.94030 D25 -1.00317 0.00024 0.00120 0.02701 0.03172 -0.97144 D26 1.02878 -0.00115 0.00988 -0.01557 -0.00540 1.02338 D27 -3.10439 -0.00002 0.00559 0.00232 0.00433 -3.10006 D28 -3.03511 0.00161 -0.00746 0.06950 0.06879 -2.96632 D29 -1.00316 0.00023 0.00122 0.02692 0.03167 -0.97149 D30 1.14685 0.00136 -0.00306 0.04481 0.04140 1.18825 D31 -1.61672 -0.00126 -0.01983 -0.13961 -0.15932 -1.77604 D32 1.12516 0.00023 0.00693 -0.07223 -0.06407 1.06109 D33 3.10283 0.00151 0.06487 -0.04576 0.01976 3.12259 D34 -0.43848 0.00300 0.09163 0.02163 0.11501 -0.32347 D35 0.24813 -0.00274 -0.03630 -0.15529 -0.19294 0.05519 D36 2.99000 -0.00125 -0.00954 -0.08790 -0.09769 2.89231 D37 -1.28938 -0.00080 -0.04087 -0.01633 -0.05585 -1.34523 D38 2.96828 -0.00335 -0.06043 -0.08569 -0.13842 2.82986 D39 0.72691 0.00133 -0.01979 0.10658 0.08178 0.80868 D40 1.45890 0.00148 -0.01551 0.06077 0.04531 1.50421 D41 -0.56662 -0.00108 -0.03507 -0.00859 -0.03726 -0.60388 D42 -2.80800 0.00360 0.00557 0.18369 0.18294 -2.62506 Item Value Threshold Converged? Maximum Force 0.017250 0.000450 NO RMS Force 0.004536 0.000300 NO Maximum Displacement 0.318888 0.001800 NO RMS Displacement 0.088046 0.001200 NO Predicted change in Energy=-1.938562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708307 1.214587 0.204969 2 1 0 0.801533 1.276050 1.302169 3 1 0 1.195438 2.109603 -0.201323 4 6 0 1.465851 -0.032665 -0.284322 5 1 0 1.885881 0.034085 -1.294485 6 6 0 1.338610 -1.198737 0.294827 7 1 0 1.678530 -2.122317 -0.160961 8 1 0 0.942028 -1.292136 1.302107 9 6 0 -1.341270 -1.195810 -0.294641 10 1 0 -0.944792 -1.290246 -1.301870 11 1 0 -1.683354 -2.118486 0.161167 12 6 0 -1.465983 -0.029357 0.284415 13 1 0 -1.885676 0.038331 1.294654 14 6 0 -0.705686 1.216260 -0.205253 15 1 0 -1.189860 2.112748 0.201444 16 1 0 -0.798636 1.278197 -1.302505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102866 0.000000 3 H 1.097007 1.763649 0.000000 4 C 1.539128 2.161251 2.160861 0.000000 5 H 2.242460 3.075857 2.445299 1.096043 0.000000 6 C 2.495894 2.725392 3.348398 1.308177 2.084530 7 H 3.494305 3.802470 4.259596 2.104067 2.444983 8 H 2.746270 2.572027 3.727780 2.092227 3.064639 9 C 3.203184 3.640260 4.167655 3.038575 3.595390 10 H 3.358197 4.051733 4.165424 2.903122 3.125158 11 H 4.102601 4.358833 5.127922 3.803499 4.414966 12 C 2.506241 2.807407 3.448804 2.986490 3.705663 13 H 3.049547 2.958563 4.002672 3.705529 4.574746 14 C 1.472298 2.132511 2.100560 2.506320 3.049620 15 H 2.099939 2.424315 2.419066 3.448415 4.002352 16 H 2.132464 3.056938 2.424906 2.807660 2.958802 6 7 8 9 10 6 C 0.000000 7 H 1.084569 0.000000 8 H 1.086560 1.836357 0.000000 9 C 2.743946 3.161563 2.787890 0.000000 10 H 2.787784 2.979234 3.215709 1.086565 0.000000 11 H 3.161656 3.377284 2.979467 1.084488 1.836283 12 C 3.038634 3.803526 2.903243 1.308232 2.092315 13 H 3.595277 4.414837 3.125077 2.084548 3.064689 14 C 3.203348 4.102749 3.358444 2.496004 2.746327 15 H 4.167470 5.127843 4.165290 3.348966 3.728321 16 H 3.640672 4.359240 4.052225 2.725977 2.572598 11 12 13 14 15 11 H 0.000000 12 C 2.104021 0.000000 13 H 2.444911 1.096042 0.000000 14 C 3.494372 1.539282 2.242680 0.000000 15 H 4.260106 2.161421 2.445909 1.097049 0.000000 16 H 3.802962 2.161797 3.076388 1.102922 1.763914 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 0.707347 1.218146 0.203723 2 1 0 0.802600 1.279611 1.300748 3 1 0 1.192709 2.113738 -0.203415 4 6 0 1.465336 -0.028221 -0.287133 5 1 0 1.883360 0.039088 -1.298090 6 6 0 1.340494 -1.194486 0.292148 7 1 0 1.680566 -2.117648 -0.164376 8 1 0 0.945940 -1.288418 1.300175 9 6 0 -1.340509 -1.194475 -0.292198 10 1 0 -0.945852 -1.288378 -1.300192 11 1 0 -1.680699 -2.117572 0.164175 12 6 0 -1.465408 -0.028214 0.287205 13 1 0 -1.883245 0.038915 1.298250 14 6 0 -0.707429 1.218290 -0.203798 15 1 0 -1.191818 2.114202 0.203908 16 1 0 -0.802543 1.280225 -1.300864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5969916 3.5878486 2.2963967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4966477373 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= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000231 0.000376 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.315143557 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0081 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 0.060703831 -0.006696115 0.016845174 2 1 -0.002237752 -0.000713296 -0.002504452 3 1 0.001144220 0.001226879 0.001186809 4 6 -0.010122695 0.032638231 -0.022084431 5 1 -0.000883099 0.000577075 0.004101696 6 6 0.009889797 -0.025734463 0.020018195 7 1 0.004041053 -0.000518782 0.000282207 8 1 -0.002966226 -0.000892218 -0.002274132 9 6 -0.009937720 -0.025606027 -0.020011818 10 1 0.002950809 -0.000889183 0.002275904 11 1 -0.004045252 -0.000557858 -0.000251880 12 6 0.010222908 0.032633384 0.021985051 13 1 0.000876995 0.000594036 -0.004112967 14 6 -0.060599773 -0.006486064 -0.016783316 15 1 -0.001230849 0.001167535 -0.001227759 16 1 0.002193754 -0.000743134 0.002555720 ------------------------------------------------------------------- Cartesian Forces: Max 0.060703831 RMS 0.016934123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049163864 RMS 0.007477090 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= -5.39D-03 DEPred=-1.94D-02 R= 2.78D-01 Trust test= 2.78D-01 RLast= 1.01D+00 DXMaxT set to 7.32D-01 ITU= 0 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00641 0.00904 0.01725 0.02277 Eigenvalues --- 0.03128 0.04060 0.04154 0.05047 0.05117 Eigenvalues --- 0.05692 0.05725 0.06254 0.06612 0.07117 Eigenvalues --- 0.07505 0.07854 0.08287 0.08396 0.09953 Eigenvalues --- 0.10069 0.12631 0.13005 0.14909 0.15123 Eigenvalues --- 0.16964 0.17052 0.21072 0.22005 0.36298 Eigenvalues --- 0.36483 0.36484 0.36500 0.36536 0.36625 Eigenvalues --- 0.36698 0.36699 0.37546 0.38291 0.43440 Eigenvalues --- 0.47446 0.48746 RFO step: Lambda=-2.30310353D-02 EMin= 2.16563459D-03 Quartic linear search produced a step of -0.32699. Iteration 1 RMS(Cart)= 0.04387127 RMS(Int)= 0.01273650 Iteration 2 RMS(Cart)= 0.01755452 RMS(Int)= 0.00120547 Iteration 3 RMS(Cart)= 0.00003615 RMS(Int)= 0.00120527 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08412 -0.00272 0.00277 -0.04985 -0.04708 2.03704 R2 2.07304 0.00107 -0.00463 0.01156 0.00692 2.07997 R3 2.90853 -0.00870 -0.03062 -0.02469 -0.05580 2.85273 R4 2.78224 0.04916 0.13245 0.18714 0.31915 3.10140 R5 2.07122 -0.00408 0.00900 -0.07394 -0.06495 2.00627 R6 2.47210 0.02968 0.01369 0.08635 0.10034 2.57243 R7 2.04954 0.00159 -0.00317 0.02438 0.02121 2.07075 R8 2.05330 -0.00096 0.00508 -0.03720 -0.03212 2.02119 R9 5.18531 0.01220 -0.19981 0.42294 0.22361 5.40892 R10 2.05331 -0.00096 0.00502 -0.03699 -0.03196 2.02135 R11 2.04939 0.00165 -0.00327 0.02529 0.02202 2.07141 R12 2.47220 0.02962 0.01377 0.08557 0.09964 2.57184 R13 2.07122 -0.00408 0.00890 -0.07349 -0.06459 2.00663 R14 2.90882 -0.00880 -0.03013 -0.02737 -0.05798 2.85084 R15 2.07312 0.00104 -0.00451 0.01069 0.00618 2.07931 R16 2.08422 -0.00277 0.00285 -0.05042 -0.04757 2.03665 A1 1.86028 -0.00047 0.02813 -0.04050 -0.00892 1.85136 A2 1.89634 0.00358 0.02300 0.00568 0.03086 1.92720 A3 1.93726 -0.00215 -0.03335 0.00829 -0.02451 1.91275 A4 1.90165 -0.00073 0.03019 -0.02265 0.01061 1.91226 A5 1.89901 0.00326 -0.02351 0.04798 0.02370 1.92270 A6 1.96605 -0.00334 -0.02805 -0.00182 -0.03025 1.93581 A7 2.01779 0.00102 0.00499 -0.01789 -0.01264 2.00516 A8 2.13379 -0.00034 -0.00451 0.01535 0.00887 2.14266 A9 2.09392 0.00014 -0.01026 0.03042 0.02073 2.11464 A10 2.14424 0.00111 -0.00988 0.03447 0.02537 2.16961 A11 2.12062 -0.00115 -0.00566 -0.00233 -0.00513 2.11549 A12 1.56973 0.00077 0.02784 -0.05460 -0.02578 1.54395 A13 2.01615 0.00001 0.00508 -0.02396 -0.01808 1.99807 A14 1.78926 -0.00087 -0.00470 -0.00165 -0.00663 1.78263 A15 1.41292 0.00021 0.03631 -0.06071 -0.02577 1.38715 A16 1.41282 0.00020 0.03559 -0.05809 -0.02388 1.38894 A17 1.78940 -0.00089 -0.00448 -0.00214 -0.00689 1.78251 A18 1.56976 0.00080 0.02806 -0.05550 -0.02643 1.54334 A19 2.01613 0.00001 0.00523 -0.02460 -0.01856 1.99758 A20 2.12068 -0.00115 -0.00570 -0.00206 -0.00491 2.11576 A21 2.14419 0.00111 -0.00992 0.03478 0.02564 2.16983 A22 2.09387 0.00014 -0.01006 0.02960 0.02010 2.11397 A23 2.13368 -0.00032 -0.00477 0.01697 0.01023 2.14391 A24 2.01792 0.00099 0.00511 -0.01869 -0.01332 2.00460 A25 1.96580 -0.00331 -0.02781 -0.00227 -0.03043 1.93537 A26 1.89811 0.00335 -0.02205 0.04237 0.01956 1.91767 A27 1.93713 -0.00213 -0.03324 0.00752 -0.02513 1.91200 A28 1.90218 -0.00080 0.02940 -0.01883 0.01346 1.91564 A29 1.89684 0.00354 0.02240 0.00749 0.03200 1.92884 A30 1.86056 -0.00049 0.02790 -0.03904 -0.00799 1.85258 D1 -2.62495 0.00143 -0.06038 0.06217 0.00303 -2.62193 D2 0.80865 -0.00167 -0.02705 -0.04789 -0.07364 0.73501 D3 -0.60467 0.00241 0.01306 0.00493 0.01570 -0.58897 D4 2.82893 -0.00069 0.04638 -0.10513 -0.06097 2.76797 D5 1.50435 0.00386 -0.01544 0.04871 0.03303 1.53738 D6 -1.34523 0.00076 0.01788 -0.06136 -0.04364 -1.38887 D7 -1.13018 0.00190 -0.00091 0.01839 0.01706 -1.11313 D8 0.98024 0.00105 0.00510 0.02238 0.02745 1.00770 D9 3.02168 0.00124 0.00928 0.00479 0.01478 3.03646 D10 3.11130 0.00175 -0.00461 0.03390 0.02812 3.13943 D11 -1.06146 0.00090 0.00140 0.03790 0.03852 -1.02294 D12 0.97998 0.00109 0.00558 0.02030 0.02585 1.00583 D13 1.00077 0.00258 -0.01059 0.03054 0.01843 1.01920 D14 3.11119 0.00173 -0.00458 0.03453 0.02883 3.14002 D15 -1.13056 0.00192 -0.00040 0.01694 0.01616 -1.11440 D16 2.89200 0.00538 0.03196 0.00449 0.03678 2.92878 D17 -0.32370 0.00487 -0.03791 0.14241 0.10425 -0.21945 D18 1.06097 0.00573 0.02136 0.03707 0.05845 1.11942 D19 0.05476 0.00201 0.06334 -0.10231 -0.03906 0.01569 D20 3.12224 0.00150 -0.00653 0.03561 0.02841 -3.13253 D21 -1.77628 0.00236 0.05274 -0.06973 -0.01739 -1.79367 D22 1.18831 0.00168 -0.01363 0.02205 0.00875 1.19706 D23 -3.10004 0.00180 -0.00149 -0.01305 -0.01360 -3.11364 D24 -0.94030 0.00303 -0.00467 0.00784 0.00522 -0.93508 D25 -0.97144 0.00046 -0.01037 0.00116 -0.00999 -0.98143 D26 1.02338 0.00057 0.00177 -0.03393 -0.03234 0.99105 D27 -3.10006 0.00180 -0.00141 -0.01305 -0.01352 -3.11358 D28 -2.96632 0.00035 -0.02250 0.03607 0.01218 -2.95414 D29 -0.97149 0.00046 -0.01036 0.00097 -0.01017 -0.98166 D30 1.18825 0.00169 -0.01354 0.02186 0.00865 1.19690 D31 -1.77604 0.00235 0.05210 -0.06840 -0.01670 -1.79274 D32 1.06109 0.00572 0.02095 0.03825 0.05923 1.12032 D33 3.12259 0.00148 -0.00646 0.03446 0.02732 -3.13328 D34 -0.32347 0.00485 -0.03761 0.14111 0.10325 -0.22023 D35 0.05519 0.00201 0.06309 -0.10209 -0.03910 0.01608 D36 2.89231 0.00538 0.03194 0.00455 0.03682 2.92914 D37 -1.34523 0.00077 0.01826 -0.06244 -0.04437 -1.38960 D38 2.82986 -0.00075 0.04526 -0.10148 -0.05829 2.77157 D39 0.80868 -0.00165 -0.02674 -0.04896 -0.07453 0.73416 D40 1.50421 0.00388 -0.01482 0.04746 0.03237 1.53658 D41 -0.60388 0.00236 0.01218 0.00842 0.01845 -0.58543 D42 -2.62506 0.00146 -0.05982 0.06094 0.00222 -2.62284 Item Value Threshold Converged? Maximum Force 0.049164 0.000450 NO RMS Force 0.007477 0.000300 NO Maximum Displacement 0.184689 0.001800 NO RMS Displacement 0.056187 0.001200 NO Predicted change in Energy=-1.803561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791075 1.222861 0.220215 2 1 0 0.866780 1.275502 1.294219 3 1 0 1.293172 2.123318 -0.165210 4 6 0 1.494005 -0.008653 -0.297616 5 1 0 1.900732 0.086249 -1.273689 6 6 0 1.395861 -1.223059 0.309550 7 1 0 1.729999 -2.165998 -0.137644 8 1 0 0.978704 -1.320590 1.289569 9 6 0 -1.398714 -1.220502 -0.309287 10 1 0 -0.983485 -1.319846 -1.290037 11 1 0 -1.734716 -2.162773 0.138772 12 6 0 -1.493579 -0.005726 0.296957 13 1 0 -1.899198 0.090063 1.273609 14 6 0 -0.789755 1.224096 -0.220776 15 1 0 -1.285382 2.126990 0.166321 16 1 0 -0.864576 1.278174 -1.294562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077955 0.000000 3 H 1.100671 1.740843 0.000000 4 C 1.509598 2.139253 2.145499 0.000000 5 H 2.180590 3.012894 2.397396 1.061674 0.000000 6 C 2.521164 2.737207 3.381446 1.361273 2.115615 7 H 3.534686 3.826134 4.311591 2.176103 2.528313 8 H 2.765477 2.598507 3.751769 2.122703 3.065881 9 C 3.323488 3.732791 4.295130 3.136326 3.677501 10 H 3.448954 4.103376 4.278292 2.973565 3.208750 11 H 4.224780 4.463695 5.256528 3.905804 4.502180 12 C 2.595179 2.864851 3.537287 3.046175 3.741220 13 H 3.103294 3.009372 4.049141 3.740630 4.574735 14 C 1.641188 2.245431 2.269421 2.596370 3.105164 15 H 2.265398 2.574682 2.599782 3.535704 4.048404 16 H 2.244725 3.114384 2.577903 2.865786 3.011320 6 7 8 9 10 6 C 0.000000 7 H 1.095794 0.000000 8 H 1.069565 1.821015 0.000000 9 C 2.862275 3.272960 2.866788 0.000000 10 H 2.868682 3.067080 3.241073 1.069652 0.000000 11 H 3.273032 3.475725 3.065331 1.096142 1.821090 12 C 3.135430 3.904754 2.970913 1.360959 2.122653 13 H 3.675746 4.500279 3.205076 2.115094 3.065722 14 C 3.323663 4.224785 3.447320 2.520858 2.766314 15 H 4.293298 5.254966 4.274761 3.383009 3.754038 16 H 3.733486 4.464594 4.102315 2.738513 2.600744 11 12 13 14 15 11 H 0.000000 12 C 2.176240 0.000000 13 H 2.527880 1.061862 0.000000 14 C 3.534559 1.508602 2.179468 0.000000 15 H 4.313320 2.146833 2.398318 1.100322 0.000000 16 H 3.827755 2.139387 3.012897 1.077747 1.741190 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 0.793840 1.224392 0.208520 2 1 0 0.885673 1.276953 1.281269 3 1 0 1.289668 2.125121 -0.184314 4 6 0 1.489463 -0.006743 -0.319970 5 1 0 1.881412 0.088450 -1.302042 6 6 0 1.401022 -1.221259 0.288466 7 1 0 1.728824 -2.163997 -0.163813 8 1 0 0.998703 -1.319086 1.274640 9 6 0 -1.402550 -1.219920 -0.288250 10 1 0 -1.002080 -1.318969 -1.275148 11 1 0 -1.731340 -2.162393 0.164707 12 6 0 -1.488837 -0.005252 0.319491 13 1 0 -1.879758 0.090246 1.302147 14 6 0 -0.793447 1.224949 -0.208634 15 1 0 -1.283606 2.127573 0.185979 16 1 0 -0.884442 1.279107 -1.281166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4834098 3.3421821 2.1716453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7679463237 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= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000013 -0.007399 0.000265 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.320086727 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 -0.005156451 -0.000186421 -0.010639703 2 1 -0.005139846 -0.001397257 0.012451947 3 1 -0.006732914 -0.000476308 -0.002200897 4 6 -0.017565499 -0.024155912 0.023856938 5 1 0.008681843 -0.002099013 -0.017375016 6 6 0.011650156 0.018546335 -0.020031326 7 1 0.003142495 0.008764319 -0.000120616 8 1 -0.005819221 0.000802719 0.009394847 9 6 -0.011611715 0.018177704 0.019778608 10 1 0.005826951 0.000801893 -0.009353203 11 1 -0.003037852 0.008987459 0.000072730 12 6 0.017060391 -0.024082471 -0.023275570 13 1 -0.008622070 -0.002102613 0.017280057 14 6 0.006164886 0.000398830 0.010579846 15 1 0.006159671 -0.000583189 0.002147903 16 1 0.004999178 -0.001396077 -0.012566545 ------------------------------------------------------------------- Cartesian Forces: Max 0.024155912 RMS 0.011675723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029223779 RMS 0.006742829 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= -4.94D-03 DEPred=-1.80D-02 R= 2.74D-01 Trust test= 2.74D-01 RLast= 5.25D-01 DXMaxT set to 7.32D-01 ITU= 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00654 0.00961 0.01709 0.02258 Eigenvalues --- 0.03148 0.03790 0.04209 0.05092 0.05110 Eigenvalues --- 0.05640 0.05801 0.06330 0.06588 0.06894 Eigenvalues --- 0.07268 0.08099 0.08230 0.08508 0.09686 Eigenvalues --- 0.10044 0.12537 0.14765 0.15429 0.15436 Eigenvalues --- 0.16847 0.19099 0.21948 0.28980 0.36108 Eigenvalues --- 0.36483 0.36484 0.36500 0.36521 0.36559 Eigenvalues --- 0.36698 0.36699 0.37606 0.38315 0.43570 Eigenvalues --- 0.47446 0.53472 RFO step: Lambda=-7.92937171D-03 EMin= 2.38834922D-03 Quartic linear search produced a step of -0.41150. Iteration 1 RMS(Cart)= 0.04690028 RMS(Int)= 0.00177671 Iteration 2 RMS(Cart)= 0.00165872 RMS(Int)= 0.00069450 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00069450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03704 0.01197 0.01937 0.03742 0.05679 2.09383 R2 2.07997 -0.00269 -0.00285 -0.00824 -0.01109 2.06887 R3 2.85273 -0.00246 0.02296 -0.01592 0.00755 2.86027 R4 3.10140 -0.02031 -0.13133 0.12355 -0.00774 3.09366 R5 2.00627 0.01912 0.02673 0.06135 0.08807 2.09435 R6 2.57243 -0.02922 -0.04129 -0.03728 -0.07900 2.49343 R7 2.07075 -0.00653 -0.00873 -0.02039 -0.02911 2.04164 R8 2.02119 0.01080 0.01322 0.03200 0.04521 2.06640 R9 5.40892 0.00290 -0.09202 0.18393 0.09178 5.50070 R10 2.02135 0.01076 0.01315 0.03182 0.04497 2.06632 R11 2.07141 -0.00676 -0.00906 -0.02106 -0.03013 2.04128 R12 2.57184 -0.02895 -0.04100 -0.03668 -0.07814 2.49370 R13 2.00663 0.01900 0.02658 0.06093 0.08751 2.09414 R14 2.85084 -0.00216 0.02386 -0.01424 0.01010 2.86094 R15 2.07931 -0.00250 -0.00255 -0.00761 -0.01015 2.06916 R16 2.03665 0.01210 0.01958 0.03781 0.05738 2.09403 A1 1.85136 0.00325 0.00367 0.04471 0.04738 1.89874 A2 1.92720 0.00100 -0.01270 0.03660 0.02389 1.95109 A3 1.91275 -0.00243 0.01009 -0.04229 -0.03280 1.87995 A4 1.91226 0.00306 -0.00436 0.02199 0.01593 1.92819 A5 1.92270 -0.00663 -0.00975 -0.03229 -0.04195 1.88075 A6 1.93581 0.00175 0.01245 -0.02580 -0.01273 1.92308 A7 2.00516 0.00388 0.00520 0.01992 0.02458 2.02974 A8 2.14266 -0.00030 -0.00365 0.02816 0.02460 2.16726 A9 2.11464 -0.00331 -0.00853 -0.02761 -0.03725 2.07740 A10 2.16961 -0.00338 -0.01044 -0.03833 -0.04811 2.12150 A11 2.11549 0.00062 0.00211 0.00397 0.00522 2.12071 A12 1.54395 -0.00213 0.01061 -0.02679 -0.01684 1.52711 A13 1.99807 0.00276 0.00744 0.03469 0.04252 2.04060 A14 1.78263 0.00530 0.00273 0.03646 0.03868 1.82131 A15 1.38715 -0.00187 0.01060 -0.05748 -0.04580 1.34135 A16 1.38894 -0.00194 0.00983 -0.05899 -0.04811 1.34083 A17 1.78251 0.00529 0.00284 0.03640 0.03877 1.82128 A18 1.54334 -0.00207 0.01088 -0.02620 -0.01600 1.52734 A19 1.99758 0.00278 0.00764 0.03536 0.04339 2.04097 A20 2.11576 0.00063 0.00202 0.00368 0.00479 2.12055 A21 2.16983 -0.00342 -0.01055 -0.03864 -0.04855 2.12128 A22 2.11397 -0.00321 -0.00827 -0.02700 -0.03636 2.07761 A23 2.14391 -0.00050 -0.00421 0.02690 0.02277 2.16668 A24 2.00460 0.00398 0.00548 0.02050 0.02547 2.03006 A25 1.93537 0.00168 0.01252 -0.02560 -0.01254 1.92283 A26 1.91767 -0.00618 -0.00805 -0.02724 -0.03521 1.88246 A27 1.91200 -0.00237 0.01034 -0.04111 -0.03136 1.88065 A28 1.91564 0.00272 -0.00554 0.01805 0.01100 1.92665 A29 1.92884 0.00099 -0.01317 0.03492 0.02184 1.95068 A30 1.85258 0.00313 0.00329 0.04349 0.04609 1.89867 D1 -2.62193 -0.00373 -0.00124 -0.00060 -0.00091 -2.62284 D2 0.73501 -0.00472 0.03030 -0.10192 -0.07238 0.66263 D3 -0.58897 0.00262 -0.00646 0.08811 0.08326 -0.50571 D4 2.76797 0.00163 0.02509 -0.01321 0.01179 2.77975 D5 1.53738 -0.00251 -0.01359 0.04542 0.03312 1.57050 D6 -1.38887 -0.00350 0.01796 -0.05591 -0.03835 -1.42722 D7 -1.11313 -0.00069 -0.00702 0.01863 0.01208 -1.10104 D8 1.00770 -0.00030 -0.01130 0.00623 -0.00476 1.00294 D9 3.03646 -0.00144 -0.00608 0.01938 0.01345 3.04992 D10 3.13943 0.00063 -0.01157 0.00790 -0.00308 3.13635 D11 -1.02294 0.00101 -0.01585 -0.00451 -0.01992 -1.04286 D12 1.00583 -0.00012 -0.01064 0.00865 -0.00171 1.00412 D13 1.01920 0.00008 -0.00758 0.01906 0.01219 1.03139 D14 3.14002 0.00046 -0.01186 0.00666 -0.00465 3.13537 D15 -1.11440 -0.00067 -0.00665 0.01981 0.01356 -1.10083 D16 2.92878 0.00236 -0.01513 0.04481 0.02911 2.95789 D17 -0.21945 0.00151 -0.04290 0.10977 0.06644 -0.15300 D18 1.11942 -0.00214 -0.02405 0.02433 0.00015 1.11957 D19 0.01569 0.00042 0.01607 -0.06895 -0.05186 -0.03617 D20 -3.13253 -0.00043 -0.01169 -0.00399 -0.01452 3.13613 D21 -1.79367 -0.00408 0.00716 -0.08943 -0.08081 -1.87448 D22 1.19706 -0.00215 -0.00360 0.04853 0.04502 1.24208 D23 -3.11364 -0.00016 0.00560 0.07178 0.07719 -3.03645 D24 -0.93508 -0.00357 -0.00215 0.02987 0.02724 -0.90784 D25 -0.98143 0.00124 0.00411 0.09024 0.09474 -0.88670 D26 0.99105 0.00322 0.01331 0.11349 0.12691 1.11796 D27 -3.11358 -0.00018 0.00556 0.07158 0.07696 -3.03662 D28 -2.95414 -0.00073 -0.00501 0.06747 0.06308 -2.89105 D29 -0.98166 0.00126 0.00418 0.09072 0.09526 -0.88640 D30 1.19690 -0.00215 -0.00356 0.04881 0.04531 1.24221 D31 -1.79274 -0.00412 0.00687 -0.08960 -0.08129 -1.87402 D32 1.12032 -0.00219 -0.02437 0.02387 -0.00064 1.11968 D33 -3.13328 -0.00042 -0.01124 -0.00278 -0.01288 3.13703 D34 -0.22023 0.00151 -0.04249 0.11069 0.06777 -0.15246 D35 0.01608 0.00041 0.01609 -0.06879 -0.05170 -0.03562 D36 2.92914 0.00234 -0.01515 0.04468 0.02894 2.95808 D37 -1.38960 -0.00343 0.01826 -0.05551 -0.03762 -1.42723 D38 2.77157 0.00140 0.02399 -0.01658 0.00719 2.77876 D39 0.73416 -0.00463 0.03067 -0.10110 -0.07109 0.66307 D40 1.53658 -0.00244 -0.01332 0.04558 0.03356 1.57014 D41 -0.58543 0.00239 -0.00759 0.08451 0.07837 -0.50706 D42 -2.62284 -0.00364 -0.00091 -0.00001 0.00009 -2.62275 Item Value Threshold Converged? Maximum Force 0.029224 0.000450 NO RMS Force 0.006743 0.000300 NO Maximum Displacement 0.134630 0.001800 NO RMS Displacement 0.047118 0.001200 NO Predicted change in Energy=-8.946153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786585 1.213198 0.232159 2 1 0 0.810748 1.261762 1.338838 3 1 0 1.255290 2.116825 -0.170783 4 6 0 1.484429 -0.023717 -0.291304 5 1 0 1.956481 0.064521 -1.290137 6 6 0 1.425624 -1.208431 0.286611 7 1 0 1.796368 -2.096246 -0.204889 8 1 0 0.973605 -1.341091 1.273424 9 6 0 -1.428235 -1.204777 -0.286528 10 1 0 -0.976042 -1.338180 -1.273117 11 1 0 -1.801150 -2.091530 0.204833 12 6 0 -1.484362 -0.019913 0.291675 13 1 0 -1.955823 0.069371 1.290573 14 6 0 -0.783226 1.215336 -0.232346 15 1 0 -1.251346 2.119482 0.170515 16 1 0 -0.808026 1.263496 -1.339134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108008 0.000000 3 H 1.094800 1.791007 0.000000 4 C 1.513591 2.182583 2.156142 0.000000 5 H 2.237297 3.107668 2.440609 1.108281 0.000000 6 C 2.505119 2.754471 3.360885 1.319466 2.094839 7 H 3.487562 3.825018 4.247810 2.097653 2.423285 8 H 2.764707 2.608764 3.757960 2.108267 3.084418 9 C 3.319799 3.706572 4.271737 3.143014 3.751619 10 H 3.447063 4.095685 4.258056 2.957312 3.250778 11 H 4.197422 4.399153 5.214706 3.913698 4.582934 12 C 2.584823 2.829624 3.505026 3.025492 3.787963 13 H 3.154264 3.012979 4.079077 3.787656 4.686812 14 C 1.637094 2.238644 2.229802 2.584761 3.154250 15 H 2.231214 2.520495 2.529765 3.505859 4.080016 16 H 2.239258 3.129212 2.520017 2.830232 3.013709 6 7 8 9 10 6 C 0.000000 7 H 1.080388 0.000000 8 H 1.093490 1.852730 0.000000 9 C 2.910843 3.346557 2.867206 0.000000 10 H 2.866633 3.066273 3.207181 1.093449 0.000000 11 H 3.346434 3.620778 3.066645 1.080200 1.852747 12 C 3.143346 3.914195 2.958200 1.319611 2.108268 13 H 3.751653 4.583147 3.251345 2.095006 3.084425 14 C 3.320087 4.197812 3.448060 2.505178 2.764205 15 H 4.272547 5.215539 4.259388 3.360190 3.757033 16 H 3.707110 4.399686 4.096773 2.754090 2.607932 11 12 13 14 15 11 H 0.000000 12 C 2.097497 0.000000 13 H 2.423273 1.108171 0.000000 14 C 3.487500 1.513945 2.237744 0.000000 15 H 4.246892 2.155455 2.440035 1.094950 0.000000 16 H 3.824439 2.182684 3.107850 1.108113 1.791170 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 0.785599 1.217587 0.228167 2 1 0 0.815385 1.266107 1.334712 3 1 0 1.250686 2.122038 -0.177108 4 6 0 1.482832 -0.018102 -0.298992 5 1 0 1.949577 0.071013 -1.300238 6 6 0 1.429016 -1.202959 0.279117 7 1 0 1.798726 -2.090105 -0.214365 8 1 0 0.982317 -1.336461 1.268236 9 6 0 -1.427762 -1.204102 -0.279300 10 1 0 -0.980437 -1.336662 -1.268219 11 1 0 -1.796634 -2.091524 0.213901 12 6 0 -1.482917 -0.019379 0.299286 13 1 0 -1.949372 0.069028 1.300609 14 6 0 -0.786587 1.217097 -0.228237 15 1 0 -1.254157 2.120417 0.177110 16 1 0 -0.817175 1.265300 -1.334879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5651464 3.3062007 2.1758062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2633804344 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= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000020 0.003587 -0.000514 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.325227676 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0096 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 -0.011997300 -0.003844474 0.001493216 2 1 -0.000265434 -0.001604435 -0.008294823 3 1 -0.001216113 0.001141662 0.001252719 4 6 0.002518009 0.019324040 -0.017223363 5 1 -0.006347064 0.000430599 0.010043596 6 6 -0.001323001 -0.011422302 0.013958221 7 1 0.004508094 -0.003416038 0.001019738 8 1 0.002330009 -0.000488653 -0.005723966 9 6 0.001309208 -0.011166095 -0.013845905 10 1 -0.002358272 -0.000499735 0.005698364 11 1 -0.004544880 -0.003536471 -0.000983663 12 6 -0.002302379 0.019187051 0.016938764 13 1 0.006301968 0.000437729 -0.010013332 14 6 0.011613423 -0.004111937 -0.001401618 15 1 0.001453362 0.001166114 -0.001282618 16 1 0.000320371 -0.001597055 0.008364670 ------------------------------------------------------------------- Cartesian Forces: Max 0.019324040 RMS 0.007739975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017303260 RMS 0.004253144 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= -5.14D-03 DEPred=-8.95D-03 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 1.2311D+00 1.3274D+00 Trust test= 5.75D-01 RLast= 4.42D-01 DXMaxT set to 1.23D+00 ITU= 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00645 0.00993 0.01692 0.02243 Eigenvalues --- 0.03115 0.04283 0.04364 0.05168 0.05203 Eigenvalues --- 0.05694 0.06003 0.06449 0.06475 0.06800 Eigenvalues --- 0.07163 0.08147 0.08194 0.08688 0.09368 Eigenvalues --- 0.09978 0.12430 0.13999 0.15724 0.15768 Eigenvalues --- 0.16689 0.16756 0.21957 0.33109 0.36483 Eigenvalues --- 0.36484 0.36500 0.36520 0.36531 0.36593 Eigenvalues --- 0.36698 0.36699 0.38095 0.41692 0.43562 Eigenvalues --- 0.47446 0.55840 RFO step: Lambda=-5.96071205D-03 EMin= 3.17324491D-03 Quartic linear search produced a step of -0.26734. Iteration 1 RMS(Cart)= 0.05226831 RMS(Int)= 0.00136403 Iteration 2 RMS(Cart)= 0.00175418 RMS(Int)= 0.00036557 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00036557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09383 -0.00836 -0.01518 -0.00029 -0.01547 2.07836 R2 2.06887 -0.00004 0.00297 -0.00162 0.00134 2.07022 R3 2.86027 -0.00505 -0.00202 0.01024 0.00791 2.86818 R4 3.09366 -0.01730 0.00207 -0.14675 -0.14451 2.94915 R5 2.09435 -0.01172 -0.02355 0.00055 -0.02300 2.07135 R6 2.49343 0.01695 0.02112 0.00784 0.02931 2.52274 R7 2.04164 0.00389 0.00778 0.00062 0.00840 2.05004 R8 2.06640 -0.00608 -0.01209 0.00178 -0.01031 2.05609 R9 5.50070 0.00494 -0.02454 0.20612 0.18149 5.68219 R10 2.06632 -0.00606 -0.01202 0.00170 -0.01032 2.05600 R11 2.04128 0.00403 0.00805 0.00065 0.00871 2.04999 R12 2.49370 0.01678 0.02089 0.00778 0.02903 2.52273 R13 2.09414 -0.01167 -0.02339 0.00043 -0.02297 2.07117 R14 2.86094 -0.00514 -0.00270 0.01073 0.00773 2.86867 R15 2.06916 -0.00013 0.00271 -0.00155 0.00116 2.07031 R16 2.09403 -0.00843 -0.01534 -0.00027 -0.01561 2.07842 A1 1.89874 0.00033 -0.01267 0.00578 -0.00673 1.89201 A2 1.95109 -0.00045 -0.00639 -0.01723 -0.02363 1.92745 A3 1.87995 -0.00072 0.00877 0.00784 0.01712 1.89707 A4 1.92819 -0.00036 -0.00426 0.00936 0.00584 1.93403 A5 1.88075 -0.00151 0.01122 -0.01354 -0.00235 1.87840 A6 1.92308 0.00264 0.00340 0.00777 0.01039 1.93347 A7 2.02974 -0.00157 -0.00657 0.00097 -0.00556 2.02419 A8 2.16726 0.00002 -0.00658 -0.00986 -0.01654 2.15072 A9 2.07740 0.00161 0.00996 0.00746 0.01768 2.09508 A10 2.12150 0.00140 0.01286 0.00782 0.02094 2.14244 A11 2.12071 -0.00055 -0.00140 -0.01558 -0.01717 2.10354 A12 1.52711 -0.00340 0.00450 -0.05078 -0.04638 1.48073 A13 2.04060 -0.00082 -0.01137 0.00732 -0.00396 2.03664 A14 1.82131 0.00291 -0.01034 0.06097 0.05126 1.87257 A15 1.34135 0.00158 0.01224 -0.02393 -0.01246 1.32889 A16 1.34083 0.00160 0.01286 -0.02476 -0.01266 1.32816 A17 1.82128 0.00292 -0.01036 0.06138 0.05163 1.87291 A18 1.52734 -0.00343 0.00428 -0.05043 -0.04625 1.48108 A19 2.04097 -0.00083 -0.01160 0.00734 -0.00417 2.03680 A20 2.12055 -0.00055 -0.00128 -0.01559 -0.01706 2.10349 A21 2.12128 0.00142 0.01298 0.00781 0.02105 2.14233 A22 2.07761 0.00158 0.00972 0.00767 0.01765 2.09526 A23 2.16668 0.00011 -0.00609 -0.01000 -0.01617 2.15051 A24 2.03006 -0.00163 -0.00681 0.00100 -0.00577 2.02430 A25 1.92283 0.00271 0.00335 0.00827 0.01087 1.93371 A26 1.88246 -0.00170 0.00941 -0.01207 -0.00268 1.87978 A27 1.88065 -0.00076 0.00838 0.00749 0.01637 1.89702 A28 1.92665 -0.00022 -0.00294 0.00882 0.00656 1.93321 A29 1.95068 -0.00047 -0.00584 -0.01804 -0.02392 1.92676 A30 1.89867 0.00036 -0.01232 0.00557 -0.00666 1.89201 D1 -2.62284 0.00061 0.00024 -0.08238 -0.08255 -2.70539 D2 0.66263 -0.00005 0.01935 -0.07146 -0.05220 0.61043 D3 -0.50571 0.00047 -0.02226 -0.08023 -0.10290 -0.60862 D4 2.77975 -0.00019 -0.00315 -0.06931 -0.07255 2.70720 D5 1.57050 0.00004 -0.00886 -0.08623 -0.09545 1.47505 D6 -1.42722 -0.00062 0.01025 -0.07530 -0.06510 -1.49232 D7 -1.10104 0.00081 -0.00323 0.06655 0.06304 -1.03800 D8 1.00294 0.00109 0.00127 0.07474 0.07588 1.07882 D9 3.04992 0.00022 -0.00360 0.07888 0.07528 3.12519 D10 3.13635 0.00160 0.00082 0.06275 0.06319 -3.08365 D11 -1.04286 0.00188 0.00533 0.07094 0.07603 -0.96683 D12 1.00412 0.00100 0.00046 0.07509 0.07543 1.07954 D13 1.03139 0.00141 -0.00326 0.05512 0.05133 1.08272 D14 3.13537 0.00169 0.00124 0.06331 0.06417 -3.08364 D15 -1.10083 0.00081 -0.00363 0.06745 0.06357 -1.03727 D16 2.95789 0.00238 -0.00778 0.05891 0.05084 3.00873 D17 -0.15300 0.00111 -0.01776 0.07596 0.05779 -0.09522 D18 1.11957 0.00090 -0.00004 0.01773 0.01708 1.13666 D19 -0.03617 0.00195 0.01386 0.07066 0.08429 0.04813 D20 3.13613 0.00069 0.00388 0.08771 0.09125 -3.05581 D21 -1.87448 0.00047 0.02160 0.02948 0.05054 -1.82394 D22 1.24208 0.00085 -0.01203 -0.01607 -0.02842 1.21366 D23 -3.03645 -0.00015 -0.02064 -0.02128 -0.04235 -3.07880 D24 -0.90784 0.00070 -0.00728 -0.02036 -0.02874 -0.93658 D25 -0.88670 0.00001 -0.02533 -0.01685 -0.04184 -0.92854 D26 1.11796 -0.00098 -0.03393 -0.02206 -0.05578 1.06218 D27 -3.03662 -0.00014 -0.02057 -0.02115 -0.04216 -3.07878 D28 -2.89105 0.00100 -0.01686 -0.01185 -0.02826 -2.91931 D29 -0.88640 0.00000 -0.02547 -0.01706 -0.04219 -0.92858 D30 1.24221 0.00085 -0.01211 -0.01615 -0.02857 1.21364 D31 -1.87402 0.00046 0.02173 0.02774 0.04892 -1.82510 D32 1.11968 0.00089 0.00017 0.01683 0.01640 1.13608 D33 3.13703 0.00067 0.00344 0.08671 0.08981 -3.05635 D34 -0.15246 0.00110 -0.01812 0.07580 0.05729 -0.09517 D35 -0.03562 0.00194 0.01382 0.06962 0.08322 0.04760 D36 2.95808 0.00237 -0.00774 0.05871 0.05070 3.00878 D37 -1.42723 -0.00065 0.01006 -0.07449 -0.06448 -1.49170 D38 2.77876 -0.00011 -0.00192 -0.07029 -0.07228 2.70648 D39 0.66307 -0.00009 0.01901 -0.07127 -0.05238 0.61069 D40 1.57014 0.00002 -0.00897 -0.08458 -0.09391 1.47623 D41 -0.50706 0.00055 -0.02095 -0.08037 -0.10171 -0.60877 D42 -2.62275 0.00057 -0.00002 -0.08136 -0.08181 -2.70456 Item Value Threshold Converged? Maximum Force 0.017303 0.000450 NO RMS Force 0.004253 0.000300 NO Maximum Displacement 0.180811 0.001800 NO RMS Displacement 0.052302 0.001200 NO Predicted change in Energy=-4.471347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747061 1.202241 0.231083 2 1 0 0.775474 1.211084 1.330501 3 1 0 1.208684 2.126127 -0.134273 4 6 0 1.476300 -0.014785 -0.308090 5 1 0 1.877321 0.076859 -1.324082 6 6 0 1.471203 -1.201233 0.303854 7 1 0 1.891913 -2.094849 -0.144833 8 1 0 1.003649 -1.317866 1.279360 9 6 0 -1.473646 -1.197656 -0.303762 10 1 0 -1.005684 -1.315323 -1.278895 11 1 0 -1.896831 -2.090189 0.144686 12 6 0 -1.476350 -0.011218 0.308208 13 1 0 -1.878258 0.081645 1.323641 14 6 0 -0.743647 1.204124 -0.230788 15 1 0 -1.204282 2.128777 0.134027 16 1 0 -0.771985 1.212366 -1.330246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099820 0.000000 3 H 1.095511 1.780600 0.000000 4 C 1.517778 2.163075 2.164563 0.000000 5 H 2.227669 3.089878 2.462157 1.096110 0.000000 6 C 2.511247 2.712437 3.366332 1.334976 2.109177 7 H 3.510385 3.788435 4.275927 2.127453 2.471267 8 H 2.741470 2.539737 3.728469 2.107467 3.080012 9 C 3.313171 3.678503 4.274476 3.178268 3.727522 10 H 3.419105 4.045270 4.249372 2.965486 3.201863 11 H 4.223473 4.409736 5.243983 3.986267 4.593213 12 C 2.534165 2.758590 3.460266 3.016286 3.730850 13 H 3.056423 2.884090 3.979275 3.731609 4.595088 14 C 1.560622 2.178394 2.161249 2.533748 3.055403 15 H 2.162321 2.488604 2.427838 3.460614 3.979036 16 H 2.178384 3.078020 2.487642 2.757805 2.882401 6 7 8 9 10 6 C 0.000000 7 H 1.084835 0.000000 8 H 1.088035 1.849606 0.000000 9 C 3.006884 3.486718 2.942400 0.000000 10 H 2.941612 3.207776 3.253013 1.087989 0.000000 11 H 3.487009 3.799793 3.208855 1.084807 1.849634 12 C 3.178714 3.986473 2.966624 1.334971 2.107395 13 H 3.728892 4.594316 3.204057 2.109208 3.079951 14 C 3.313177 4.223362 3.419653 2.511328 2.741315 15 H 4.275047 5.244350 4.250423 3.365913 3.727951 16 H 3.677994 4.408994 4.045367 2.711863 2.538989 11 12 13 14 15 11 H 0.000000 12 C 2.127360 0.000000 13 H 2.471263 1.096018 0.000000 14 C 3.510458 1.518035 2.227903 0.000000 15 H 4.275443 2.164242 2.461742 1.095563 0.000000 16 H 3.787819 2.162827 3.089577 1.099854 1.780670 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 0.747928 1.205267 0.222373 2 1 0 0.788989 1.214192 1.321390 3 1 0 1.204065 2.129760 -0.148298 4 6 0 1.472549 -0.010795 -0.325135 5 1 0 1.861717 0.081349 -1.345681 6 6 0 1.476100 -1.197225 0.286856 7 1 0 1.892819 -2.090291 -0.166625 8 1 0 1.019970 -1.314450 1.267685 9 6 0 -1.475554 -1.197642 -0.286802 10 1 0 -1.018696 -1.314717 -1.267258 11 1 0 -1.892342 -2.090727 0.166511 12 6 0 -1.472810 -0.011185 0.325130 13 1 0 -1.863121 0.081177 1.345122 14 6 0 -0.748002 1.205123 -0.222299 15 1 0 -1.205652 2.129168 0.147775 16 1 0 -0.789013 1.213283 -1.321358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993734 3.2722933 2.1789013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7362670129 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000041 -0.003582 0.000159 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.329029815 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0094 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 0.007748161 -0.004537137 0.002976992 2 1 0.000448808 -0.000144585 -0.002482756 3 1 0.001876886 0.000193727 0.001117969 4 6 -0.002447917 0.000974395 -0.004030534 5 1 0.000464660 0.000115433 0.005146821 6 6 0.001196895 0.003870068 0.001487311 7 1 0.001693995 0.000363765 -0.000074584 8 1 0.003020938 -0.000787711 -0.001116230 9 6 -0.001200724 0.003884155 -0.001439536 10 1 -0.003008336 -0.000796552 0.001097325 11 1 -0.001705912 0.000342070 0.000064434 12 6 0.002527773 0.001022125 0.003936267 13 1 -0.000456503 0.000110383 -0.005090623 14 6 -0.008008947 -0.004727947 -0.002972597 15 1 -0.001723297 0.000219410 -0.001115202 16 1 -0.000426482 -0.000101597 0.002494942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008008947 RMS 0.002779398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008324082 RMS 0.001797426 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= -3.80D-03 DEPred=-4.47D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 2.0704D+00 1.5054D+00 Trust test= 8.50D-01 RLast= 5.02D-01 DXMaxT set to 1.51D+00 ITU= 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00632 0.01025 0.01655 0.02249 Eigenvalues --- 0.03130 0.04222 0.04349 0.05083 0.05183 Eigenvalues --- 0.05233 0.05924 0.06228 0.06343 0.06693 Eigenvalues --- 0.07080 0.08019 0.08320 0.08993 0.09514 Eigenvalues --- 0.10001 0.12525 0.14467 0.15572 0.15650 Eigenvalues --- 0.16610 0.20410 0.21937 0.28839 0.36465 Eigenvalues --- 0.36483 0.36484 0.36500 0.36533 0.36568 Eigenvalues --- 0.36698 0.36699 0.38001 0.38623 0.43569 Eigenvalues --- 0.47446 0.58442 RFO step: Lambda=-4.34900100D-03 EMin= 4.23833496D-03 Quartic linear search produced a step of -0.02355. Iteration 1 RMS(Cart)= 0.05595146 RMS(Int)= 0.01652605 Iteration 2 RMS(Cart)= 0.02321926 RMS(Int)= 0.00101995 Iteration 3 RMS(Cart)= 0.00010296 RMS(Int)= 0.00101808 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07836 -0.00247 0.00036 -0.02129 -0.02092 2.05743 R2 2.07022 0.00058 -0.00003 0.00701 0.00698 2.07719 R3 2.86818 -0.00471 -0.00019 -0.00227 -0.00218 2.86600 R4 2.94915 0.00832 0.00340 0.00051 0.00427 2.95342 R5 2.07135 -0.00459 0.00054 -0.03688 -0.03633 2.03501 R6 2.52274 -0.00342 -0.00069 -0.00102 -0.00177 2.52097 R7 2.05004 0.00039 -0.00020 0.00924 0.00904 2.05908 R8 2.05609 -0.00221 0.00024 -0.01839 -0.01814 2.03795 R9 5.68219 0.00599 -0.00427 0.36400 0.35934 6.04153 R10 2.05600 -0.00219 0.00024 -0.01819 -0.01795 2.03805 R11 2.04999 0.00041 -0.00021 0.00955 0.00934 2.05933 R12 2.52273 -0.00341 -0.00068 -0.00119 -0.00193 2.52080 R13 2.07117 -0.00454 0.00054 -0.03650 -0.03596 2.03521 R14 2.86867 -0.00477 -0.00018 -0.00357 -0.00347 2.86520 R15 2.07031 0.00054 -0.00003 0.00662 0.00659 2.07691 R16 2.07842 -0.00248 0.00037 -0.02153 -0.02116 2.05726 A1 1.89201 -0.00053 0.00016 -0.02462 -0.02479 1.86722 A2 1.92745 0.00014 0.00056 -0.00456 -0.00372 1.92373 A3 1.89707 -0.00002 -0.00040 0.01165 0.01092 1.90799 A4 1.93403 -0.00135 -0.00014 -0.02081 -0.02185 1.91218 A5 1.87840 0.00155 0.00006 0.02881 0.02912 1.90752 A6 1.93347 0.00024 -0.00024 0.01016 0.01010 1.94357 A7 2.02419 0.00044 0.00013 -0.00626 -0.00984 2.01434 A8 2.15072 -0.00058 0.00039 0.01376 0.01325 2.16397 A9 2.09508 0.00029 -0.00042 0.01329 0.00919 2.10427 A10 2.14244 -0.00038 -0.00049 0.00450 0.00380 2.14624 A11 2.10354 0.00073 0.00040 0.00864 0.00703 2.11057 A12 1.48073 -0.00015 0.00109 -0.04362 -0.04273 1.43800 A13 2.03664 -0.00028 0.00009 -0.01520 -0.01472 2.02192 A14 1.87257 0.00132 -0.00121 0.03884 0.03764 1.91021 A15 1.32889 0.00101 0.00029 -0.04601 -0.04431 1.28458 A16 1.32816 0.00103 0.00030 -0.04423 -0.04251 1.28565 A17 1.87291 0.00132 -0.00122 0.03825 0.03705 1.90996 A18 1.48108 -0.00017 0.00109 -0.04428 -0.04341 1.43767 A19 2.03680 -0.00029 0.00010 -0.01561 -0.01515 2.02164 A20 2.10349 0.00073 0.00040 0.00882 0.00726 2.11075 A21 2.14233 -0.00036 -0.00050 0.00475 0.00405 2.14638 A22 2.09526 0.00026 -0.00042 0.01275 0.00868 2.10394 A23 2.15051 -0.00055 0.00038 0.01450 0.01402 2.16453 A24 2.02430 0.00043 0.00014 -0.00666 -0.01019 2.01410 A25 1.93371 0.00024 -0.00026 0.00971 0.00966 1.94337 A26 1.87978 0.00143 0.00006 0.02463 0.02494 1.90472 A27 1.89702 -0.00002 -0.00039 0.01129 0.01056 1.90758 A28 1.93321 -0.00126 -0.00015 -0.01819 -0.01919 1.91402 A29 1.92676 0.00017 0.00056 -0.00288 -0.00203 1.92474 A30 1.89201 -0.00053 0.00016 -0.02417 -0.02424 1.86777 D1 -2.70539 0.00101 0.00194 0.09478 0.09648 -2.60891 D2 0.61043 0.00000 0.00123 -0.04237 -0.04053 0.56990 D3 -0.60862 -0.00044 0.00242 0.04739 0.04988 -0.55874 D4 2.70720 -0.00146 0.00171 -0.08976 -0.08713 2.62007 D5 1.47505 0.00078 0.00225 0.07653 0.07852 1.55357 D6 -1.49232 -0.00024 0.00153 -0.06063 -0.05849 -1.55081 D7 -1.03800 0.00073 -0.00148 0.04783 0.04690 -0.99111 D8 1.07882 0.00024 -0.00179 0.04707 0.04540 1.12422 D9 3.12519 0.00038 -0.00177 0.03793 0.03618 -3.12182 D10 -3.08365 0.00052 -0.00149 0.05507 0.05424 -3.02942 D11 -0.96683 0.00003 -0.00179 0.05432 0.05274 -0.91409 D12 1.07954 0.00018 -0.00178 0.04518 0.04352 1.12306 D13 1.08272 0.00105 -0.00121 0.05615 0.05602 1.13874 D14 -3.08364 0.00055 -0.00151 0.05540 0.05453 -3.02911 D15 -1.03727 0.00070 -0.00150 0.04626 0.04530 -0.99197 D16 3.00873 0.00136 -0.00120 0.00935 0.00838 3.01710 D17 -0.09522 -0.00098 -0.00136 0.07716 0.07636 -0.01886 D18 1.13666 -0.00008 -0.00040 -0.00933 -0.00945 1.12720 D19 0.04813 0.00029 -0.00199 -0.13129 -0.13357 -0.08545 D20 -3.05581 -0.00205 -0.00215 -0.06347 -0.06560 -3.12141 D21 -1.82394 -0.00115 -0.00119 -0.14996 -0.15140 -1.97535 D22 1.21366 0.00033 0.00067 0.06633 0.06655 1.28020 D23 -3.07880 0.00008 0.00100 0.03459 0.03433 -3.04447 D24 -0.93658 -0.00023 0.00068 0.02931 0.02755 -0.90903 D25 -0.92854 0.00065 0.00099 0.07161 0.07333 -0.85521 D26 1.06218 0.00040 0.00131 0.03987 0.04112 1.10330 D27 -3.07878 0.00009 0.00099 0.03459 0.03433 -3.04444 D28 -2.91931 0.00088 0.00067 0.10336 0.10562 -2.81369 D29 -0.92858 0.00064 0.00099 0.07163 0.07340 -0.85518 D30 1.21364 0.00033 0.00067 0.06635 0.06662 1.28026 D31 -1.82510 -0.00113 -0.00115 -0.14803 -0.14942 -1.97452 D32 1.13608 -0.00007 -0.00039 -0.00831 -0.00841 1.12767 D33 -3.05635 -0.00203 -0.00211 -0.06318 -0.06525 -3.12160 D34 -0.09517 -0.00097 -0.00135 0.07653 0.07575 -0.01942 D35 0.04760 0.00030 -0.00196 -0.13045 -0.13271 -0.08511 D36 3.00878 0.00137 -0.00119 0.00926 0.00829 3.01707 D37 -1.49170 -0.00026 0.00152 -0.06160 -0.05947 -1.55117 D38 2.70648 -0.00139 0.00170 -0.08692 -0.08435 2.62213 D39 0.61069 -0.00002 0.00123 -0.04299 -0.04111 0.56958 D40 1.47623 0.00075 0.00221 0.07463 0.07662 1.55285 D41 -0.60877 -0.00038 0.00240 0.04931 0.05174 -0.55704 D42 -2.70456 0.00099 0.00193 0.09325 0.09498 -2.60959 Item Value Threshold Converged? Maximum Force 0.008324 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.248509 0.001800 NO RMS Displacement 0.071323 0.001200 NO Predicted change in Energy=-2.916821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745278 1.183996 0.237913 2 1 0 0.775281 1.173408 1.326195 3 1 0 1.231641 2.114429 -0.087657 4 6 0 1.502227 -0.006398 -0.318983 5 1 0 1.969116 0.149762 -1.276743 6 6 0 1.571720 -1.194373 0.283966 7 1 0 2.023418 -2.069999 -0.181347 8 1 0 1.090668 -1.362521 1.234405 9 6 0 -1.574512 -1.191187 -0.283723 10 1 0 -1.094828 -1.360815 -1.234655 11 1 0 -2.027866 -2.065830 0.182136 12 6 0 -1.502086 -0.003203 0.318665 13 1 0 -1.967969 0.153956 1.276871 14 6 0 -0.743279 1.185430 -0.238312 15 1 0 -1.225037 2.117753 0.088182 16 1 0 -0.772850 1.175698 -1.326522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088747 0.000000 3 H 1.099204 1.758625 0.000000 4 C 1.516622 2.151047 2.150496 0.000000 5 H 2.204905 3.041116 2.411994 1.076883 0.000000 6 C 2.518287 2.706833 3.346928 1.334040 2.097721 7 H 3.521066 3.788168 4.259710 2.132847 2.475920 8 H 2.756273 2.557113 3.722486 2.102728 3.060153 9 C 3.360807 3.701983 4.340511 3.297164 3.916827 10 H 3.468503 4.059255 4.336517 3.068810 3.416338 11 H 4.272565 4.433866 5.307705 4.117516 4.797191 12 C 2.542952 2.754257 3.481770 3.071237 3.823345 13 H 3.082552 2.926968 3.992856 3.822921 4.692718 14 C 1.562880 2.180333 2.187703 2.543473 3.083510 15 H 2.185512 2.534904 2.462965 3.480771 3.992321 16 H 2.179963 3.071421 2.536530 2.754716 2.928037 6 7 8 9 10 6 C 0.000000 7 H 1.089618 0.000000 8 H 1.078434 1.837091 0.000000 9 C 3.197039 3.705117 3.072011 0.000000 10 H 3.073173 3.366876 3.297370 1.078491 0.000000 11 H 3.704973 4.067559 3.365586 1.089750 1.837091 12 C 3.296722 4.117140 3.067360 1.333950 2.102801 13 H 3.915770 4.796201 3.414200 2.097539 3.060175 14 C 3.360871 4.272666 3.467609 2.518197 2.756746 15 H 4.339397 5.306824 4.334585 3.348064 3.723881 16 H 3.702420 4.434534 4.058768 2.707810 2.558517 11 12 13 14 15 11 H 0.000000 12 C 2.132959 0.000000 13 H 2.475778 1.076989 0.000000 14 C 3.521027 1.516199 2.204447 0.000000 15 H 4.260954 2.151355 2.412764 1.099052 0.000000 16 H 3.789276 2.151332 3.041368 1.088655 1.758786 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 0.745966 1.187395 0.232890 2 1 0 0.783560 1.176717 1.320936 3 1 0 1.229263 2.118273 -0.095957 4 6 0 1.500021 -0.002299 -0.329399 5 1 0 1.960094 0.154356 -1.290372 6 6 0 1.574717 -1.190280 0.272918 7 1 0 2.023901 -2.065474 -0.195628 8 1 0 1.100441 -1.358934 1.226667 9 6 0 -1.575395 -1.189692 -0.272836 10 1 0 -1.102205 -1.358815 -1.227106 11 1 0 -2.024754 -2.064767 0.196072 12 6 0 -1.499777 -0.001711 0.329165 13 1 0 -1.959106 0.154952 1.290611 14 6 0 -0.745873 1.187621 -0.232952 15 1 0 -1.226132 2.119503 0.096995 16 1 0 -0.783017 1.177979 -1.320931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6914885 3.0573342 2.0913001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1858608308 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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000031 -0.001054 0.000196 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.330719478 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0091 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 0.006839571 -0.000750650 -0.001923244 2 1 -0.001421534 -0.001226857 0.005043642 3 1 -0.002043248 -0.000578789 -0.000510594 4 6 -0.000906497 0.000491525 0.008764886 5 1 0.002285524 -0.000728235 -0.008257990 6 6 -0.001206088 -0.000760139 -0.007093515 7 1 0.002749828 0.004043561 0.001109114 8 1 -0.000826904 -0.000645517 0.005002241 9 6 0.001186781 -0.000902753 0.006973735 10 1 0.000824389 -0.000631216 -0.004968852 11 1 -0.002699775 0.004135435 -0.001121593 12 6 0.000738556 0.000548144 -0.008527588 13 1 -0.002256510 -0.000730616 0.008201501 14 6 -0.006310744 -0.000380412 0.001924400 15 1 0.001707102 -0.000635200 0.000473543 16 1 0.001339550 -0.001248282 -0.005089687 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764886 RMS 0.003723318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008224747 RMS 0.002045546 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= -1.69D-03 DEPred=-2.92D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 2.5318D+00 1.8192D+00 Trust test= 5.79D-01 RLast= 6.06D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00949 0.01118 0.01665 0.02232 Eigenvalues --- 0.03036 0.04060 0.04423 0.04629 0.05040 Eigenvalues --- 0.05157 0.05749 0.05989 0.06129 0.06619 Eigenvalues --- 0.06944 0.07853 0.08631 0.09354 0.09742 Eigenvalues --- 0.10145 0.12674 0.14404 0.15954 0.15969 Eigenvalues --- 0.16222 0.18518 0.21877 0.35402 0.36483 Eigenvalues --- 0.36484 0.36500 0.36530 0.36543 0.36698 Eigenvalues --- 0.36699 0.37110 0.38569 0.38788 0.43738 Eigenvalues --- 0.47445 0.56716 RFO step: Lambda=-2.06872679D-03 EMin= 4.86168232D-03 Quartic linear search produced a step of -0.18373. Iteration 1 RMS(Cart)= 0.03832583 RMS(Int)= 0.00061986 Iteration 2 RMS(Cart)= 0.00070078 RMS(Int)= 0.00022006 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 0.00502 0.00384 0.00499 0.00883 2.06627 R2 2.07719 -0.00124 -0.00128 -0.00263 -0.00391 2.07328 R3 2.86600 -0.00195 0.00040 -0.00833 -0.00797 2.85803 R4 2.95342 0.00287 -0.00078 0.02413 0.02319 2.97661 R5 2.03501 0.00822 0.00668 0.00878 0.01546 2.05047 R6 2.52097 -0.00317 0.00033 -0.00235 -0.00207 2.51890 R7 2.05908 -0.00259 -0.00166 -0.00457 -0.00623 2.05285 R8 2.03795 0.00488 0.00333 0.00573 0.00907 2.04701 R9 6.04153 0.00302 -0.06602 0.17251 0.10664 6.14816 R10 2.03805 0.00485 0.00330 0.00567 0.00897 2.04702 R11 2.05933 -0.00268 -0.00172 -0.00471 -0.00643 2.05290 R12 2.52080 -0.00308 0.00035 -0.00224 -0.00194 2.51887 R13 2.03521 0.00816 0.00661 0.00869 0.01530 2.05051 R14 2.86520 -0.00186 0.00064 -0.00795 -0.00735 2.85785 R15 2.07691 -0.00115 -0.00121 -0.00249 -0.00371 2.07320 R16 2.05726 0.00507 0.00389 0.00509 0.00897 2.06623 A1 1.86722 0.00100 0.00455 0.01049 0.01498 1.88220 A2 1.92373 0.00057 0.00068 0.00161 0.00231 1.92604 A3 1.90799 -0.00076 -0.00201 -0.00354 -0.00550 1.90249 A4 1.91218 0.00037 0.00401 0.00655 0.01070 1.92288 A5 1.90752 -0.00153 -0.00535 -0.00427 -0.00940 1.89812 A6 1.94357 0.00035 -0.00186 -0.01007 -0.01242 1.93115 A7 2.01434 0.00176 0.00181 0.00372 0.00620 2.02055 A8 2.16397 -0.00072 -0.00243 0.00326 0.00089 2.16486 A9 2.10427 -0.00106 -0.00169 -0.00666 -0.00769 2.09658 A10 2.14624 -0.00101 -0.00070 -0.00633 -0.00703 2.13920 A11 2.11057 0.00067 -0.00129 0.00313 0.00203 2.11259 A12 1.43800 -0.00011 0.00785 -0.01912 -0.01154 1.42646 A13 2.02192 0.00062 0.00270 0.00561 0.00780 2.02972 A14 1.91021 0.00223 -0.00692 0.05298 0.04625 1.95646 A15 1.28458 0.00098 0.00814 -0.00548 0.00253 1.28710 A16 1.28565 0.00094 0.00781 -0.00616 0.00151 1.28717 A17 1.90996 0.00222 -0.00681 0.05318 0.04657 1.95653 A18 1.43767 -0.00007 0.00798 -0.01893 -0.01122 1.42645 A19 2.02164 0.00064 0.00278 0.00570 0.00800 2.02964 A20 2.11075 0.00067 -0.00133 0.00308 0.00192 2.11267 A21 2.14638 -0.00103 -0.00074 -0.00641 -0.00717 2.13921 A22 2.10394 -0.00103 -0.00159 -0.00651 -0.00745 2.09649 A23 2.16453 -0.00079 -0.00258 0.00300 0.00049 2.16501 A24 2.01410 0.00180 0.00187 0.00385 0.00639 2.02049 A25 1.94337 0.00030 -0.00178 -0.00995 -0.01223 1.93114 A26 1.90472 -0.00125 -0.00458 -0.00262 -0.00699 1.89773 A27 1.90758 -0.00072 -0.00194 -0.00331 -0.00520 1.90238 A28 1.91402 0.00018 0.00353 0.00546 0.00914 1.92316 A29 1.92474 0.00056 0.00037 0.00105 0.00145 1.92619 A30 1.86777 0.00094 0.00445 0.01011 0.01450 1.88227 D1 -2.60891 -0.00121 -0.01773 -0.05069 -0.06845 -2.67736 D2 0.56990 -0.00067 0.00745 -0.06044 -0.05304 0.51687 D3 -0.55874 0.00058 -0.00916 -0.03302 -0.04209 -0.60083 D4 2.62007 0.00111 0.01601 -0.04278 -0.02668 2.59340 D5 1.55357 -0.00087 -0.01443 -0.04054 -0.05484 1.49873 D6 -1.55081 -0.00033 0.01075 -0.05029 -0.03942 -1.59023 D7 -0.99111 0.00057 -0.00862 0.07319 0.06452 -0.92659 D8 1.12422 0.00015 -0.00834 0.07188 0.06356 1.18779 D9 -3.12182 0.00016 -0.00665 0.08066 0.07408 -3.04774 D10 -3.02942 0.00067 -0.00996 0.06502 0.05497 -2.97444 D11 -0.91409 0.00025 -0.00969 0.06372 0.05402 -0.86007 D12 1.12306 0.00026 -0.00799 0.07250 0.06453 1.18759 D13 1.13874 0.00100 -0.01029 0.06618 0.05572 1.19446 D14 -3.02911 0.00058 -0.01002 0.06488 0.05476 -2.97435 D15 -0.99197 0.00059 -0.00832 0.07366 0.06528 -0.92669 D16 3.01710 0.00220 -0.00154 0.04497 0.04331 3.06042 D17 -0.01886 -0.00118 -0.01403 0.01620 0.00215 -0.01671 D18 1.12720 -0.00032 0.00174 -0.00561 -0.00393 1.12327 D19 -0.08545 0.00270 0.02454 0.03451 0.05907 -0.02637 D20 -3.12141 -0.00067 0.01205 0.00575 0.01791 -3.10350 D21 -1.97535 0.00018 0.02782 -0.01607 0.01183 -1.96352 D22 1.28020 -0.00036 -0.01223 0.04341 0.03115 1.31136 D23 -3.04447 0.00018 -0.00631 0.03875 0.03276 -3.01171 D24 -0.90903 -0.00078 -0.00506 0.02910 0.02444 -0.88459 D25 -0.85521 0.00060 -0.01347 0.05304 0.03946 -0.81575 D26 1.10330 0.00115 -0.00755 0.04838 0.04107 1.14437 D27 -3.04444 0.00018 -0.00631 0.03873 0.03275 -3.01169 D28 -2.81369 0.00006 -0.01940 0.05764 0.03775 -2.77594 D29 -0.85518 0.00061 -0.01349 0.05298 0.03936 -0.81582 D30 1.28026 -0.00036 -0.01224 0.04333 0.03104 1.31130 D31 -1.97452 0.00016 0.02745 -0.01668 0.01085 -1.96367 D32 1.12767 -0.00034 0.00155 -0.00589 -0.00441 1.12326 D33 -3.12160 -0.00068 0.01199 0.00582 0.01791 -3.10369 D34 -0.01942 -0.00117 -0.01392 0.01661 0.00265 -0.01677 D35 -0.08511 0.00269 0.02438 0.03427 0.05867 -0.02644 D36 3.01707 0.00219 -0.00152 0.04506 0.04342 3.06049 D37 -1.55117 -0.00029 0.01093 -0.05003 -0.03899 -1.59015 D38 2.62213 0.00097 0.01550 -0.04393 -0.02834 2.59378 D39 0.56958 -0.00062 0.00755 -0.06020 -0.05269 0.51689 D40 1.55285 -0.00082 -0.01408 -0.03996 -0.05392 1.49893 D41 -0.55704 0.00044 -0.00951 -0.03386 -0.04328 -0.60031 D42 -2.60959 -0.00115 -0.01745 -0.05013 -0.06762 -2.67720 Item Value Threshold Converged? Maximum Force 0.008225 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.136609 0.001800 NO RMS Displacement 0.038391 0.001200 NO Predicted change in Energy=-1.257715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745089 1.174723 0.259112 2 1 0 0.741513 1.126174 1.351449 3 1 0 1.221769 2.118459 -0.033868 4 6 0 1.509210 0.003578 -0.317005 5 1 0 1.955706 0.165629 -1.292578 6 6 0 1.602586 -1.188633 0.271767 7 1 0 2.095547 -2.035439 -0.197272 8 1 0 1.132630 -1.377058 1.229384 9 6 0 -1.605180 -1.185009 -0.271631 10 1 0 -1.135718 -1.374725 -1.229242 11 1 0 -2.100156 -2.030618 0.197517 12 6 0 -1.509074 0.007062 0.316947 13 1 0 -1.955353 0.170243 1.292454 14 6 0 -0.742368 1.176408 -0.259133 15 1 0 -1.216503 2.121347 0.033949 16 1 0 -0.738777 1.127964 -1.351458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093420 0.000000 3 H 1.097132 1.770418 0.000000 4 C 1.512406 2.152515 2.153024 0.000000 5 H 2.211698 3.063950 2.436506 1.085062 0.000000 6 C 2.514142 2.695458 3.342947 1.332944 2.099022 7 H 3.512430 3.771968 4.247948 2.125022 2.462509 8 H 2.757390 2.536541 3.717847 2.106962 3.068815 9 C 3.372505 3.671910 4.354431 3.333800 3.942900 10 H 3.500331 4.054437 4.380525 3.118900 3.454504 11 H 4.286423 4.401361 5.320110 4.174951 4.847050 12 C 2.539297 2.718041 3.469665 3.084145 3.823665 13 H 3.060908 2.861882 3.955853 3.823785 4.688154 14 C 1.575154 2.190525 2.189986 2.539386 3.060929 15 H 2.189666 2.561250 2.439216 3.469528 3.955681 16 H 2.190430 3.081714 2.561418 2.718047 2.861781 6 7 8 9 10 6 C 0.000000 7 H 1.086319 0.000000 8 H 1.083233 1.842830 0.000000 9 C 3.253468 3.797913 3.128183 0.000000 10 H 3.128253 3.455804 3.345183 1.083238 0.000000 11 H 3.797993 4.214239 3.455835 1.086350 1.842818 12 C 3.333790 4.174869 3.118802 1.332926 2.106995 13 H 3.943003 4.847072 3.454527 2.098974 3.068824 14 C 3.372548 4.286438 3.500213 2.514139 2.757556 15 H 4.354283 5.319963 4.380219 3.343118 3.718157 16 H 3.671983 4.401438 4.054385 2.695649 2.536917 11 12 13 14 15 11 H 0.000000 12 C 2.125036 0.000000 13 H 2.462447 1.085084 0.000000 14 C 3.512426 1.512309 2.211588 0.000000 15 H 4.248106 2.153111 2.436502 1.097091 0.000000 16 H 3.772176 2.152523 3.063912 1.093404 1.770419 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 0.745839 1.176850 0.252921 2 1 0 0.751421 1.128269 1.345247 3 1 0 1.218988 2.121134 -0.043990 4 6 0 1.506460 0.006588 -0.329587 5 1 0 1.944625 0.169170 -1.308841 6 6 0 1.606093 -1.185531 0.258345 7 1 0 2.096090 -2.031765 -0.214816 8 1 0 1.144349 -1.374514 1.219839 9 6 0 -1.606092 -1.185536 -0.258299 10 1 0 -1.144412 -1.374694 -1.219796 11 1 0 -2.096181 -2.031718 0.214928 12 6 0 -1.506437 0.006628 0.329499 13 1 0 -1.944755 0.169278 1.308698 14 6 0 -0.745887 1.176859 -0.252910 15 1 0 -1.218635 2.121251 0.044146 16 1 0 -0.751345 1.128447 -1.345228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7354434 2.9918927 2.0730641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7286553662 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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 -0.001038 -0.000114 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.332391823 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 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 0.000141552 -0.001262403 -0.002043072 2 1 -0.000826677 -0.000295387 0.001521494 3 1 -0.000416687 -0.000117808 -0.000085965 4 6 0.001119275 0.000732548 0.003531766 5 1 0.000711538 -0.000210103 -0.002675930 6 6 -0.001072061 0.000000696 -0.002595437 7 1 0.001474700 0.001393662 0.000128669 8 1 0.000927121 -0.000263791 0.002104655 9 6 0.001063205 -0.000035174 0.002577846 10 1 -0.000922603 -0.000256222 -0.002099815 11 1 -0.001461493 0.001415733 -0.000132934 12 6 -0.001163741 0.000740657 -0.003482883 13 1 -0.000702525 -0.000212818 0.002668254 14 6 -0.000048744 -0.001214407 0.002030187 15 1 0.000363782 -0.000115727 0.000084661 16 1 0.000813357 -0.000299456 -0.001531495 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531766 RMS 0.001415842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816074 RMS 0.000847601 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.67D-03 DEPred=-1.26D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 3.0595D+00 9.7103D-01 Trust test= 1.33D+00 RLast= 3.24D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00983 0.01123 0.01665 0.02232 Eigenvalues --- 0.03039 0.03428 0.04064 0.04730 0.05070 Eigenvalues --- 0.05142 0.05739 0.05989 0.06101 0.06652 Eigenvalues --- 0.06818 0.07772 0.08891 0.09382 0.09667 Eigenvalues --- 0.10050 0.12611 0.14272 0.15861 0.15940 Eigenvalues --- 0.16116 0.18773 0.21864 0.34479 0.36483 Eigenvalues --- 0.36484 0.36498 0.36506 0.36533 0.36698 Eigenvalues --- 0.36699 0.36780 0.37876 0.38601 0.43837 Eigenvalues --- 0.47445 0.55296 RFO step: Lambda=-9.15301251D-04 EMin= 3.69231219D-03 Quartic linear search produced a step of 0.85853. Iteration 1 RMS(Cart)= 0.06820487 RMS(Int)= 0.00655306 Iteration 2 RMS(Cart)= 0.00915604 RMS(Int)= 0.00062438 Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00062427 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06627 0.00154 0.00758 -0.00209 0.00549 2.07176 R2 2.07328 -0.00026 -0.00336 0.00171 -0.00165 2.07163 R3 2.85803 -0.00112 -0.00684 0.00163 -0.00498 2.85306 R4 2.97661 -0.00086 0.01991 -0.02991 -0.01036 2.96625 R5 2.05047 0.00266 0.01327 -0.00390 0.00937 2.05984 R6 2.51890 -0.00147 -0.00178 -0.00147 -0.00357 2.51533 R7 2.05285 -0.00048 -0.00535 0.00219 -0.00316 2.04968 R8 2.04701 0.00151 0.00778 -0.00157 0.00622 2.05323 R9 6.14816 0.00282 0.09155 0.17195 0.26371 6.41187 R10 2.04702 0.00151 0.00770 -0.00151 0.00619 2.05321 R11 2.05290 -0.00050 -0.00552 0.00224 -0.00328 2.04962 R12 2.51887 -0.00145 -0.00166 -0.00150 -0.00348 2.51538 R13 2.05051 0.00265 0.01313 -0.00382 0.00931 2.05983 R14 2.85785 -0.00109 -0.00631 0.00149 -0.00459 2.85326 R15 2.07320 -0.00024 -0.00318 0.00166 -0.00152 2.07168 R16 2.06623 0.00155 0.00771 -0.00213 0.00557 2.07181 A1 1.88220 0.00037 0.01286 -0.00620 0.00639 1.88858 A2 1.92604 0.00032 0.00199 0.00147 0.00426 1.93030 A3 1.90249 -0.00069 -0.00472 0.00032 -0.00458 1.89791 A4 1.92288 -0.00025 0.00919 -0.00797 0.00111 1.92399 A5 1.89812 -0.00049 -0.00807 0.00568 -0.00130 1.89682 A6 1.93115 0.00072 -0.01066 0.00652 -0.00576 1.92539 A7 2.02055 0.00060 0.00533 -0.00363 0.00153 2.02208 A8 2.16486 -0.00034 0.00076 0.00586 0.00691 2.17178 A9 2.09658 -0.00028 -0.00660 -0.00153 -0.00837 2.08821 A10 2.13920 -0.00049 -0.00604 -0.00264 -0.00836 2.13084 A11 2.11259 0.00046 0.00174 0.00456 0.00565 2.11824 A12 1.42646 -0.00029 -0.00991 -0.01576 -0.02709 1.39936 A13 2.02972 0.00014 0.00669 -0.00082 0.00436 2.03407 A14 1.95646 0.00132 0.03971 0.03735 0.07752 2.03398 A15 1.28710 0.00095 0.00217 0.00020 0.00324 1.29034 A16 1.28717 0.00094 0.00130 0.00037 0.00254 1.28971 A17 1.95653 0.00132 0.03998 0.03729 0.07774 2.03427 A18 1.42645 -0.00028 -0.00963 -0.01587 -0.02693 1.39952 A19 2.02964 0.00014 0.00687 -0.00090 0.00451 2.03415 A20 2.11267 0.00046 0.00165 0.00455 0.00554 2.11821 A21 2.13921 -0.00049 -0.00616 -0.00256 -0.00841 2.13080 A22 2.09649 -0.00027 -0.00639 -0.00161 -0.00824 2.08826 A23 2.16501 -0.00036 0.00042 0.00597 0.00668 2.17169 A24 2.02049 0.00061 0.00548 -0.00367 0.00165 2.02214 A25 1.93114 0.00071 -0.01050 0.00653 -0.00560 1.92554 A26 1.89773 -0.00045 -0.00600 0.00468 -0.00023 1.89750 A27 1.90238 -0.00068 -0.00446 0.00023 -0.00443 1.89795 A28 1.92316 -0.00028 0.00785 -0.00732 0.00046 1.92362 A29 1.92619 0.00031 0.00125 0.00178 0.00384 1.93003 A30 1.88227 0.00036 0.01245 -0.00610 0.00610 1.88837 D1 -2.67736 -0.00059 -0.05877 -0.00604 -0.06475 -2.74211 D2 0.51687 -0.00017 -0.04553 -0.02124 -0.06630 0.45056 D3 -0.60083 -0.00010 -0.03614 -0.01779 -0.05343 -0.65426 D4 2.59340 0.00032 -0.02290 -0.03299 -0.05499 2.53841 D5 1.49873 -0.00041 -0.04708 -0.01168 -0.05803 1.44070 D6 -1.59023 0.00001 -0.03385 -0.02688 -0.05958 -1.64982 D7 -0.92659 0.00018 0.05539 0.04503 0.10091 -0.82568 D8 1.18779 -0.00001 0.05457 0.04306 0.09786 1.28565 D9 -3.04774 -0.00021 0.06360 0.03852 0.10255 -2.94519 D10 -2.97444 0.00041 0.04720 0.04907 0.09657 -2.87787 D11 -0.86007 0.00022 0.04638 0.04711 0.09352 -0.76655 D12 1.18759 0.00001 0.05540 0.04257 0.09821 1.28580 D13 1.19446 0.00058 0.04783 0.05120 0.09960 1.29405 D14 -2.97435 0.00039 0.04701 0.04924 0.09654 -2.87781 D15 -0.92669 0.00019 0.05604 0.04470 0.10123 -0.82546 D16 3.06042 0.00076 0.03718 0.01142 0.04831 3.10872 D17 -0.01671 -0.00136 0.00184 -0.00965 -0.00742 -0.02413 D18 1.12327 -0.00059 -0.00338 -0.02288 -0.02613 1.09714 D19 -0.02637 0.00117 0.05072 -0.00436 0.04640 0.02002 D20 -3.10350 -0.00095 0.01537 -0.02543 -0.00933 -3.11284 D21 -1.96352 -0.00017 0.01016 -0.03866 -0.02804 -1.99156 D22 1.31136 -0.00013 0.02675 0.04150 0.06758 1.37893 D23 -3.01171 0.00013 0.02813 0.03510 0.06347 -2.94823 D24 -0.88459 -0.00041 0.02098 0.02921 0.04957 -0.83502 D25 -0.81575 0.00040 0.03388 0.04743 0.08153 -0.73422 D26 1.14437 0.00066 0.03526 0.04103 0.07742 1.22180 D27 -3.01169 0.00013 0.02812 0.03514 0.06352 -2.94818 D28 -2.77594 0.00015 0.03241 0.05381 0.08549 -2.69046 D29 -0.81582 0.00041 0.03379 0.04741 0.08138 -0.73444 D30 1.31130 -0.00013 0.02665 0.04152 0.06748 1.37877 D31 -1.96367 -0.00018 0.00932 -0.03827 -0.02848 -1.99215 D32 1.12326 -0.00059 -0.00378 -0.02279 -0.02644 1.09682 D33 -3.10369 -0.00094 0.01537 -0.02516 -0.00907 -3.11276 D34 -0.01677 -0.00136 0.00228 -0.00968 -0.00703 -0.02380 D35 -0.02644 0.00117 0.05037 -0.00410 0.04631 0.01987 D36 3.06049 0.00076 0.03727 0.01138 0.04836 3.10884 D37 -1.59015 0.00002 -0.03347 -0.02701 -0.05934 -1.64949 D38 2.59378 0.00030 -0.02433 -0.03230 -0.05575 2.53803 D39 0.51689 -0.00016 -0.04523 -0.02128 -0.06603 0.45086 D40 1.49893 -0.00041 -0.04629 -0.01210 -0.05766 1.44128 D41 -0.60031 -0.00012 -0.03715 -0.01739 -0.05407 -0.65438 D42 -2.67720 -0.00059 -0.05805 -0.00636 -0.06435 -2.74156 Item Value Threshold Converged? Maximum Force 0.002816 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.266334 0.001800 NO RMS Displacement 0.073607 0.001200 NO Predicted change in Energy=-9.467174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731675 1.151219 0.287890 2 1 0 0.680394 1.049596 1.378291 3 1 0 1.201904 2.113808 0.055313 4 6 0 1.530990 0.020591 -0.313930 5 1 0 1.966644 0.215424 -1.293926 6 6 0 1.677452 -1.178469 0.245099 7 1 0 2.236456 -1.973962 -0.235691 8 1 0 1.232589 -1.411388 1.208624 9 6 0 -1.679978 -1.174525 -0.245026 10 1 0 -1.235050 -1.408594 -1.208229 11 1 0 -2.241094 -1.968602 0.235574 12 6 0 -1.530909 0.024239 0.314016 13 1 0 -1.966648 0.220253 1.293730 14 6 0 -0.728651 1.152976 -0.287711 15 1 0 -1.197181 2.116516 -0.055512 16 1 0 -0.677671 1.051022 -1.378123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096326 0.000000 3 H 1.096260 1.776173 0.000000 4 C 1.509772 2.155452 2.150859 0.000000 5 H 2.214273 3.080751 2.451354 1.090022 0.000000 6 C 2.514711 2.691194 3.331855 1.331056 2.096466 7 H 3.507886 3.764063 4.226683 2.117085 2.446645 8 H 2.768686 2.527875 3.709188 2.111345 3.073778 9 C 3.392514 3.626738 4.382759 3.426860 4.041040 10 H 3.557952 4.049902 4.465714 3.239339 3.591048 11 H 4.309684 4.353207 5.343482 4.299706 4.981406 12 C 2.527855 2.659680 3.449854 3.125629 3.854207 13 H 3.026443 2.775210 3.893449 3.854596 4.708160 14 C 1.569672 2.184412 2.183553 2.527639 3.025903 15 H 2.184081 2.592180 2.401645 3.450015 3.893278 16 H 2.184466 3.072809 2.591728 2.659413 2.774476 6 7 8 9 10 6 C 0.000000 7 H 1.084644 0.000000 8 H 1.086524 1.846695 0.000000 9 C 3.393018 3.997204 3.263777 0.000000 10 H 3.263094 3.649222 3.454044 1.086513 0.000000 11 H 3.997425 4.502285 3.650176 1.084614 1.846701 12 C 3.427074 4.299770 3.240103 1.331084 2.111344 13 H 4.041722 4.981947 3.592299 2.096510 3.073788 14 C 3.392470 4.309560 3.558292 2.514778 2.768652 15 H 4.383014 5.343626 4.466311 3.331660 3.708988 16 H 3.626580 4.352909 4.050162 2.691020 2.527696 11 12 13 14 15 11 H 0.000000 12 C 2.117057 0.000000 13 H 2.446651 1.090013 0.000000 14 C 3.507929 1.509882 2.214399 0.000000 15 H 4.226426 2.150709 2.451193 1.096288 0.000000 16 H 3.763834 2.155374 3.080655 1.096354 1.776082 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 0.732082 1.152550 0.282945 2 1 0 0.688201 1.050886 1.373665 3 1 0 1.199568 2.115711 0.047225 4 6 0 1.528752 0.022892 -0.324181 5 1 0 1.957619 0.218240 -1.307064 6 6 0 1.680410 -1.175977 0.233872 7 1 0 2.237169 -1.970793 -0.250627 8 1 0 1.242270 -1.409423 1.200345 9 6 0 -1.680217 -1.176160 -0.233845 10 1 0 -1.241437 -1.409702 -1.199992 11 1 0 -2.237140 -1.970916 0.250497 12 6 0 -1.528893 0.022796 0.324177 13 1 0 -1.958327 0.218295 1.306773 14 6 0 -0.732051 1.152505 -0.282902 15 1 0 -1.200204 2.115474 -0.047594 16 1 0 -0.688221 1.050592 -1.373628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8458832 2.8466101 2.0233295 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8796308949 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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000491 -0.000031 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.333488324 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0092 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 -0.000292040 -0.000854053 -0.000569868 2 1 0.000422273 0.000214275 -0.000390002 3 1 0.000641015 0.000170143 0.000167689 4 6 0.002150641 0.001149500 0.000387906 5 1 -0.000389131 0.000251620 0.000380488 6 6 0.000242921 -0.000563828 0.001510636 7 1 0.000039086 -0.000514829 -0.000591567 8 1 0.001200039 0.000174134 -0.000168314 9 6 -0.000223273 -0.000521238 -0.001480668 10 1 -0.001205394 0.000174086 0.000159572 11 1 -0.000052289 -0.000533987 0.000595678 12 6 -0.002122266 0.001146459 -0.000430700 13 1 0.000391775 0.000249878 -0.000375567 14 6 0.000167193 -0.000941392 0.000548689 15 1 -0.000567883 0.000180269 -0.000146089 16 1 -0.000402669 0.000218962 0.000402118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150641 RMS 0.000738863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462016 RMS 0.000465675 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 Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.10D-03 DEPred=-9.47D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 3.0595D+00 1.5674D+00 Trust test= 1.16D+00 RLast= 5.22D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00288 0.00979 0.01157 0.01642 0.02232 Eigenvalues --- 0.02997 0.03045 0.03978 0.04607 0.05106 Eigenvalues --- 0.05138 0.05582 0.05980 0.06010 0.06581 Eigenvalues --- 0.06878 0.07567 0.08952 0.09397 0.09806 Eigenvalues --- 0.10117 0.12621 0.14288 0.15632 0.16023 Eigenvalues --- 0.16031 0.19509 0.21822 0.35271 0.36471 Eigenvalues --- 0.36484 0.36484 0.36501 0.36540 0.36698 Eigenvalues --- 0.36699 0.37387 0.37761 0.38615 0.44050 Eigenvalues --- 0.47445 0.55732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-7.05039182D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32471 -0.32471 Iteration 1 RMS(Cart)= 0.04172801 RMS(Int)= 0.00139247 Iteration 2 RMS(Cart)= 0.00192640 RMS(Int)= 0.00032549 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00032549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07176 -0.00043 0.00178 -0.00169 0.00010 2.07185 R2 2.07163 0.00039 -0.00054 0.00133 0.00079 2.07242 R3 2.85306 -0.00027 -0.00162 0.00331 0.00191 2.85497 R4 2.96625 0.00154 -0.00336 0.00830 0.00478 2.97103 R5 2.05984 -0.00045 0.00304 -0.00195 0.00109 2.06094 R6 2.51533 0.00075 -0.00116 0.00041 -0.00094 2.51439 R7 2.04968 0.00066 -0.00103 0.00176 0.00073 2.05041 R8 2.05323 -0.00068 0.00202 -0.00252 -0.00050 2.05273 R9 6.41187 0.00246 0.08563 0.12735 0.21301 6.62489 R10 2.05321 -0.00067 0.00201 -0.00251 -0.00050 2.05271 R11 2.04962 0.00068 -0.00107 0.00183 0.00077 2.05039 R12 2.51538 0.00073 -0.00113 0.00034 -0.00099 2.51439 R13 2.05983 -0.00045 0.00302 -0.00195 0.00107 2.06090 R14 2.85326 -0.00030 -0.00149 0.00317 0.00190 2.85516 R15 2.07168 0.00037 -0.00049 0.00127 0.00077 2.07246 R16 2.07181 -0.00044 0.00181 -0.00172 0.00009 2.07190 A1 1.88858 -0.00017 0.00207 -0.00493 -0.00296 1.88562 A2 1.93030 -0.00024 0.00138 -0.00519 -0.00335 1.92695 A3 1.89791 0.00001 -0.00149 0.00442 0.00274 1.90065 A4 1.92399 -0.00039 0.00036 -0.00622 -0.00604 1.91796 A5 1.89682 0.00040 -0.00042 0.00543 0.00552 1.90234 A6 1.92539 0.00038 -0.00187 0.00659 0.00417 1.92956 A7 2.02208 -0.00037 0.00050 -0.00668 -0.00631 2.01577 A8 2.17178 -0.00009 0.00224 0.00534 0.00788 2.17966 A9 2.08821 0.00044 -0.00272 0.00132 -0.00157 2.08664 A10 2.13084 -0.00008 -0.00272 0.00020 -0.00205 2.12879 A11 2.11824 0.00023 0.00183 0.00039 0.00186 2.12010 A12 1.39936 0.00001 -0.00880 -0.01260 -0.02207 1.37729 A13 2.03407 -0.00015 0.00142 -0.00069 0.00021 2.03429 A14 2.03398 -0.00023 0.02517 0.00745 0.03265 2.06662 A15 1.29034 0.00061 0.00105 -0.00386 -0.00218 1.28816 A16 1.28971 0.00062 0.00083 -0.00372 -0.00226 1.28745 A17 2.03427 -0.00023 0.02524 0.00746 0.03273 2.06700 A18 1.39952 0.00001 -0.00874 -0.01261 -0.02204 1.37749 A19 2.03415 -0.00015 0.00146 -0.00073 0.00023 2.03438 A20 2.11821 0.00023 0.00180 0.00039 0.00181 2.12002 A21 2.13080 -0.00008 -0.00273 0.00024 -0.00202 2.12877 A22 2.08826 0.00043 -0.00268 0.00128 -0.00157 2.08669 A23 2.17169 -0.00008 0.00217 0.00541 0.00787 2.17956 A24 2.02214 -0.00037 0.00053 -0.00671 -0.00631 2.01583 A25 1.92554 0.00039 -0.00182 0.00660 0.00422 1.92976 A26 1.89750 0.00034 -0.00007 0.00490 0.00534 1.90284 A27 1.89795 0.00001 -0.00144 0.00435 0.00273 1.90068 A28 1.92362 -0.00035 0.00015 -0.00596 -0.00598 1.91764 A29 1.93003 -0.00024 0.00125 -0.00503 -0.00333 1.92669 A30 1.88837 -0.00015 0.00198 -0.00479 -0.00291 1.88546 D1 -2.74211 0.00014 -0.02102 -0.00540 -0.02629 -2.76840 D2 0.45056 0.00055 -0.02153 -0.00495 -0.02620 0.42436 D3 -0.65426 -0.00047 -0.01735 -0.01884 -0.03590 -0.69017 D4 2.53841 -0.00006 -0.01785 -0.01839 -0.03581 2.50260 D5 1.44070 0.00003 -0.01884 -0.01186 -0.03025 1.41044 D6 -1.64982 0.00044 -0.01935 -0.01140 -0.03016 -1.67998 D7 -0.82568 -0.00003 0.03277 0.01402 0.04712 -0.77856 D8 1.28565 0.00000 0.03178 0.01387 0.04577 1.33142 D9 -2.94519 0.00001 0.03330 0.01333 0.04683 -2.89836 D10 -2.87787 -0.00007 0.03136 0.01440 0.04601 -2.83186 D11 -0.76655 -0.00003 0.03037 0.01425 0.04466 -0.72189 D12 1.28580 -0.00002 0.03189 0.01371 0.04573 1.33153 D13 1.29405 -0.00008 0.03234 0.01455 0.04735 1.34140 D14 -2.87781 -0.00005 0.03135 0.01440 0.04600 -2.83181 D15 -0.82546 -0.00004 0.03287 0.01386 0.04706 -0.77839 D16 3.10872 -0.00045 0.01569 -0.00527 0.01036 3.11909 D17 -0.02413 -0.00084 -0.00241 0.00825 0.00609 -0.01805 D18 1.09714 -0.00017 -0.00848 -0.00641 -0.01470 1.08244 D19 0.02002 -0.00001 0.01507 -0.00459 0.01057 0.03059 D20 -3.11284 -0.00040 -0.00303 0.00893 0.00630 -3.10654 D21 -1.99156 0.00027 -0.00911 -0.00573 -0.01450 -2.00606 D22 1.37893 -0.00003 0.02194 0.01656 0.03815 1.41708 D23 -2.94823 0.00008 0.02061 0.01336 0.03404 -2.91420 D24 -0.83502 -0.00003 0.01609 0.00833 0.02395 -0.81108 D25 -0.73422 0.00008 0.02647 0.02164 0.04830 -0.68593 D26 1.22180 0.00019 0.02514 0.01844 0.04419 1.26598 D27 -2.94818 0.00008 0.02062 0.01340 0.03410 -2.91408 D28 -2.69046 -0.00004 0.02776 0.02484 0.05236 -2.63810 D29 -0.73444 0.00008 0.02643 0.02164 0.04825 -0.68619 D30 1.37877 -0.00003 0.02191 0.01661 0.03816 1.41693 D31 -1.99215 0.00027 -0.00925 -0.00563 -0.01454 -2.00669 D32 1.09682 -0.00017 -0.00859 -0.00637 -0.01476 1.08206 D33 -3.11276 -0.00040 -0.00295 0.00886 0.00631 -3.10645 D34 -0.02380 -0.00084 -0.00228 0.00813 0.00609 -0.01770 D35 0.01987 -0.00001 0.01504 -0.00449 0.01065 0.03052 D36 3.10884 -0.00045 0.01570 -0.00522 0.01043 3.11927 D37 -1.64949 0.00042 -0.01927 -0.01144 -0.03013 -1.67962 D38 2.53803 -0.00003 -0.01810 -0.01794 -0.03562 2.50241 D39 0.45086 0.00053 -0.02144 -0.00497 -0.02613 0.42473 D40 1.44128 0.00002 -0.01872 -0.01195 -0.03023 1.41105 D41 -0.65438 -0.00043 -0.01756 -0.01845 -0.03572 -0.69010 D42 -2.74156 0.00013 -0.02090 -0.00548 -0.02624 -2.76779 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.162469 0.001800 NO RMS Displacement 0.043127 0.001200 NO Predicted change in Energy=-2.392852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727673 1.137759 0.301084 2 1 0 0.661338 1.012094 1.388213 3 1 0 1.198819 2.107327 0.099435 4 6 0 1.553050 0.028603 -0.308006 5 1 0 1.978846 0.244510 -1.288562 6 6 0 1.735534 -1.171427 0.236983 7 1 0 2.322431 -1.941554 -0.252664 8 1 0 1.298504 -1.430683 1.197061 9 6 0 -1.738029 -1.167368 -0.236891 10 1 0 -1.300908 -1.427749 -1.196609 11 1 0 -2.327047 -1.936013 0.252507 12 6 0 -1.552995 0.032284 0.308075 13 1 0 -1.978877 0.249386 1.288308 14 6 0 -0.724708 1.139467 -0.300912 15 1 0 -1.194001 2.110021 -0.099587 16 1 0 -0.658709 1.013449 -1.388045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096376 0.000000 3 H 1.096679 1.774647 0.000000 4 C 1.510783 2.153964 2.147692 0.000000 5 H 2.211402 3.080606 2.450523 1.090600 0.000000 6 C 2.520364 2.692024 3.325239 1.330559 2.095559 7 H 3.511702 3.765068 4.216623 2.115780 2.443360 8 H 2.779481 2.531734 3.705703 2.111761 3.073671 9 C 3.417999 3.626014 4.411555 3.502372 4.112733 10 H 3.597229 4.060116 4.519417 3.325004 3.682620 11 H 4.333791 4.348747 5.366914 4.385093 5.066585 12 C 2.534476 2.651413 3.452798 3.166557 3.881776 13 H 3.014836 2.749989 3.868219 3.882200 4.722696 14 C 1.572200 2.188718 2.190202 2.534216 3.014233 15 H 2.190585 2.619403 2.401084 3.452830 3.867913 16 H 2.188758 3.074106 2.619079 2.651091 2.749156 6 7 8 9 10 6 C 0.000000 7 H 1.085033 0.000000 8 H 1.086258 1.846921 0.000000 9 C 3.505740 4.133636 3.368395 0.000000 10 H 3.367621 3.779366 3.533639 1.086247 0.000000 11 H 4.133933 4.676844 3.780497 1.085019 1.846952 12 C 3.502628 4.385132 3.325901 1.330560 2.111710 13 H 4.113496 5.067155 3.684045 2.095574 3.073636 14 C 3.417946 4.333597 3.597635 2.520398 2.779367 15 H 4.411730 5.366934 4.520007 3.325071 3.705497 16 H 3.625852 4.348370 4.060448 2.691850 2.531505 11 12 13 14 15 11 H 0.000000 12 C 2.115760 0.000000 13 H 2.443373 1.090581 0.000000 14 C 3.511743 1.510887 2.211517 0.000000 15 H 4.216415 2.147569 2.450357 1.096697 0.000000 16 H 3.764850 2.153893 3.080504 1.096400 1.774579 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 0.728796 1.138716 0.294720 2 1 0 0.672025 1.012993 1.382383 3 1 0 1.197006 2.108850 0.088991 4 6 0 1.550213 0.030548 -0.321480 5 1 0 1.967244 0.246951 -1.305687 6 6 0 1.738859 -1.169250 0.221921 7 1 0 2.322427 -1.938675 -0.272781 8 1 0 1.310469 -1.429014 1.185747 9 6 0 -1.738678 -1.169404 -0.221872 10 1 0 -1.309565 -1.429275 -1.185335 11 1 0 -2.322507 -1.938751 0.272613 12 6 0 -1.550386 0.030483 0.321460 13 1 0 -1.968031 0.247088 1.305341 14 6 0 -0.728741 1.138655 -0.294683 15 1 0 -1.197449 2.108644 -0.089313 16 1 0 -0.672001 1.012695 -1.382346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9148815 2.7324396 1.9761742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8978113123 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001045 0.000006 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.333801706 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 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 -0.000777342 -0.001239960 -0.000396045 2 1 0.000004078 0.000311118 -0.000365146 3 1 0.000014510 0.000188932 -0.000111703 4 6 0.000976279 0.001693066 -0.001002640 5 1 -0.000099469 0.000133576 0.000737769 6 6 0.000187273 -0.000911014 0.001701044 7 1 -0.000401817 -0.000479495 -0.000532292 8 1 0.001088087 0.000320037 0.000134832 9 6 -0.000176968 -0.000897906 -0.001683743 10 1 -0.001094769 0.000314447 -0.000144489 11 1 0.000396996 -0.000490984 0.000532235 12 6 -0.000938832 0.001711829 0.000975101 13 1 0.000098739 0.000135077 -0.000727684 14 6 0.000672423 -0.001303665 0.000380062 15 1 0.000038471 0.000198173 0.000126876 16 1 0.000012342 0.000316769 0.000375822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711829 RMS 0.000754148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347263 RMS 0.000380800 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= -3.13D-04 DEPred=-2.39D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 3.0595D+00 9.3137D-01 Trust test= 1.31D+00 RLast= 3.10D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00972 0.01158 0.01687 0.02232 Eigenvalues --- 0.02486 0.02964 0.03891 0.04309 0.05083 Eigenvalues --- 0.05145 0.05482 0.05699 0.05967 0.06573 Eigenvalues --- 0.06962 0.07410 0.08877 0.09467 0.09945 Eigenvalues --- 0.10062 0.12678 0.14392 0.15481 0.15973 Eigenvalues --- 0.16011 0.20037 0.21801 0.35122 0.36437 Eigenvalues --- 0.36483 0.36484 0.36500 0.36547 0.36698 Eigenvalues --- 0.36699 0.37117 0.37735 0.38785 0.44201 Eigenvalues --- 0.47445 0.55474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-4.44564143D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40134 -0.33648 -0.06486 Iteration 1 RMS(Cart)= 0.02820814 RMS(Int)= 0.00024253 Iteration 2 RMS(Cart)= 0.00020336 RMS(Int)= 0.00020228 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07185 -0.00040 0.00039 -0.00192 -0.00153 2.07032 R2 2.07242 0.00019 0.00021 0.00054 0.00075 2.07318 R3 2.85497 -0.00050 0.00044 -0.00175 -0.00116 2.85381 R4 2.97103 -0.00042 0.00125 -0.00168 -0.00051 2.97052 R5 2.06094 -0.00067 0.00105 -0.00317 -0.00213 2.05881 R6 2.51439 0.00121 -0.00061 0.00374 0.00301 2.51740 R7 2.05041 0.00037 0.00009 0.00098 0.00107 2.05148 R8 2.05273 -0.00040 0.00020 -0.00149 -0.00129 2.05144 R9 6.62489 0.00135 0.10260 0.03619 0.13878 6.76367 R10 2.05271 -0.00039 0.00020 -0.00146 -0.00127 2.05144 R11 2.05039 0.00038 0.00010 0.00100 0.00110 2.05149 R12 2.51439 0.00122 -0.00062 0.00375 0.00302 2.51741 R13 2.06090 -0.00066 0.00104 -0.00313 -0.00210 2.05880 R14 2.85516 -0.00053 0.00046 -0.00198 -0.00137 2.85380 R15 2.07246 0.00018 0.00021 0.00050 0.00071 2.07317 R16 2.07190 -0.00041 0.00040 -0.00196 -0.00157 2.07033 A1 1.88562 0.00001 -0.00077 -0.00172 -0.00254 1.88308 A2 1.92695 0.00005 -0.00107 0.00456 0.00376 1.93070 A3 1.90065 -0.00017 0.00080 -0.00177 -0.00113 1.89952 A4 1.91796 -0.00013 -0.00235 -0.00033 -0.00281 1.91515 A5 1.90234 -0.00015 0.00213 -0.00547 -0.00306 1.89928 A6 1.92956 0.00038 0.00130 0.00445 0.00549 1.93505 A7 2.01577 -0.00009 -0.00243 -0.00008 -0.00262 2.01316 A8 2.17966 -0.00024 0.00361 -0.00212 0.00173 2.18139 A9 2.08664 0.00031 -0.00117 0.00223 0.00092 2.08756 A10 2.12879 -0.00011 -0.00136 -0.00017 -0.00121 2.12758 A11 2.12010 0.00027 0.00111 0.00065 0.00163 2.12173 A12 1.37729 -0.00016 -0.01062 -0.00291 -0.01391 1.36338 A13 2.03429 -0.00016 0.00037 -0.00044 -0.00046 2.03382 A14 2.06662 -0.00039 0.01813 -0.00268 0.01542 2.08204 A15 1.28816 0.00073 -0.00066 0.01395 0.01362 1.30178 A16 1.28745 0.00074 -0.00074 0.01425 0.01384 1.30129 A17 2.06700 -0.00040 0.01818 -0.00281 0.01534 2.08234 A18 1.37749 -0.00016 -0.01059 -0.00297 -0.01395 1.36354 A19 2.03438 -0.00016 0.00039 -0.00055 -0.00056 2.03382 A20 2.12002 0.00027 0.00109 0.00076 0.00172 2.12174 A21 2.12877 -0.00011 -0.00136 -0.00017 -0.00120 2.12758 A22 2.08669 0.00031 -0.00116 0.00218 0.00088 2.08757 A23 2.17956 -0.00023 0.00359 -0.00201 0.00182 2.18138 A24 2.01583 -0.00009 -0.00242 -0.00013 -0.00266 2.01317 A25 1.92976 0.00037 0.00133 0.00431 0.00538 1.93514 A26 1.90284 -0.00019 0.00213 -0.00598 -0.00357 1.89927 A27 1.90068 -0.00017 0.00081 -0.00181 -0.00116 1.89952 A28 1.91764 -0.00010 -0.00237 -0.00004 -0.00254 1.91511 A29 1.92669 0.00006 -0.00109 0.00483 0.00401 1.93070 A30 1.88546 0.00002 -0.00077 -0.00160 -0.00241 1.88305 D1 -2.76840 0.00000 -0.01475 0.00346 -0.01118 -2.77958 D2 0.42436 0.00021 -0.01482 0.00249 -0.01214 0.41222 D3 -0.69017 -0.00004 -0.01788 0.00396 -0.01375 -0.70391 D4 2.50260 0.00017 -0.01794 0.00299 -0.01471 2.48789 D5 1.41044 -0.00007 -0.01591 -0.00022 -0.01587 1.39457 D6 -1.67998 0.00014 -0.01597 -0.00119 -0.01683 -1.69681 D7 -0.77856 -0.00006 0.02546 -0.00053 0.02515 -0.75341 D8 1.33142 -0.00007 0.02472 -0.00173 0.02307 1.35448 D9 -2.89836 -0.00025 0.02545 -0.00806 0.01751 -2.88085 D10 -2.83186 0.00011 0.02473 0.00564 0.03055 -2.80131 D11 -0.72189 0.00009 0.02399 0.00445 0.02847 -0.69342 D12 1.33153 -0.00009 0.02472 -0.00189 0.02291 1.35443 D13 1.34140 0.00013 0.02546 0.00679 0.03257 1.37397 D14 -2.83181 0.00012 0.02472 0.00559 0.03049 -2.80132 D15 -0.77839 -0.00006 0.02546 -0.00075 0.02493 -0.75346 D16 3.11909 -0.00058 0.00729 -0.00842 -0.00113 3.11796 D17 -0.01805 -0.00068 0.00196 -0.01881 -0.01667 -0.03471 D18 1.08244 -0.00002 -0.00760 -0.00349 -0.01095 1.07149 D19 0.03059 -0.00036 0.00725 -0.00935 -0.00203 0.02856 D20 -3.10654 -0.00045 0.00192 -0.01974 -0.01757 -3.12411 D21 -2.00606 0.00021 -0.00764 -0.00442 -0.01186 -2.01791 D22 1.41708 -0.00025 0.01969 -0.00559 0.01383 1.43091 D23 -2.91420 -0.00005 0.01778 0.00070 0.01856 -2.89564 D24 -0.81108 -0.00030 0.01283 -0.00128 0.01127 -0.79981 D25 -0.68593 0.00000 0.02467 -0.00366 0.02111 -0.66481 D26 1.26598 0.00020 0.02276 0.00263 0.02584 1.29182 D27 -2.91408 -0.00005 0.01780 0.00066 0.01854 -2.89554 D28 -2.63810 -0.00020 0.02656 -0.00992 0.01638 -2.62172 D29 -0.68619 0.00000 0.02464 -0.00363 0.02111 -0.66508 D30 1.41693 -0.00025 0.01969 -0.00560 0.01382 1.43075 D31 -2.00669 0.00022 -0.00768 -0.00412 -0.01160 -2.01829 D32 1.08206 -0.00001 -0.00764 -0.00330 -0.01081 1.07125 D33 -3.10645 -0.00046 0.00195 -0.01971 -0.01752 -3.12397 D34 -0.01770 -0.00068 0.00199 -0.01889 -0.01673 -0.03443 D35 0.03052 -0.00036 0.00728 -0.00925 -0.00190 0.02862 D36 3.11927 -0.00058 0.00732 -0.00843 -0.00111 3.11816 D37 -1.67962 0.00013 -0.01594 -0.00129 -0.01690 -1.69652 D38 2.50241 0.00020 -0.01791 0.00342 -0.01425 2.48817 D39 0.42473 0.00020 -0.01477 0.00243 -0.01215 0.41257 D40 1.41105 -0.00008 -0.01587 -0.00044 -0.01605 1.39500 D41 -0.69010 -0.00001 -0.01784 0.00428 -0.01340 -0.70350 D42 -2.76779 -0.00001 -0.01470 0.00328 -0.01130 -2.77910 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.106390 0.001800 NO RMS Displacement 0.028224 0.001200 NO Predicted change in Energy=-1.258399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724635 1.125409 0.307638 2 1 0 0.647570 0.990685 1.392154 3 1 0 1.189571 2.101494 0.121437 4 6 0 1.568706 0.033416 -0.305318 5 1 0 1.990204 0.263216 -1.283319 6 6 0 1.773020 -1.167538 0.233750 7 1 0 2.373164 -1.924290 -0.261908 8 1 0 1.354584 -1.435899 1.198823 9 6 0 -1.775510 -1.163449 -0.233629 10 1 0 -1.357207 -1.433011 -1.198429 11 1 0 -2.377661 -1.918691 0.261900 12 6 0 -1.568613 0.037125 0.305310 13 1 0 -1.989964 0.268085 1.283099 14 6 0 -0.721896 1.127086 -0.307592 15 1 0 -1.184544 2.104258 -0.121409 16 1 0 -0.645136 0.992207 -1.392116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095566 0.000000 3 H 1.097077 1.772677 0.000000 4 C 1.510172 2.155521 2.145416 0.000000 5 H 2.208209 3.080590 2.448187 1.089475 0.000000 6 C 2.522335 2.695638 3.322589 1.332152 2.096598 7 H 3.513217 3.769705 4.213642 2.116991 2.444407 8 H 2.784124 2.534868 3.701505 2.113570 3.074417 9 C 3.432574 3.626952 4.424662 3.552662 4.161469 10 H 3.625991 4.074868 4.552016 3.392495 3.753606 11 H 4.346594 4.346719 5.376501 4.439174 5.121198 12 C 2.538376 2.646124 3.450074 3.196193 3.903849 13 H 3.009249 2.736902 3.849713 3.904135 4.735849 14 C 1.571929 2.187048 2.187977 2.538302 3.008954 15 H 2.187965 2.624416 2.386505 3.450014 3.849480 16 H 2.187048 3.069732 2.624407 2.646036 2.736473 6 7 8 9 10 6 C 0.000000 7 H 1.085598 0.000000 8 H 1.085575 1.846555 0.000000 9 C 3.579179 4.217958 3.453062 0.000000 10 H 3.452525 3.877382 3.619480 1.085577 0.000000 11 H 4.218196 4.779617 3.878217 1.085599 1.846557 12 C 3.552865 4.439199 3.393118 1.332157 2.113581 13 H 4.161995 5.121566 3.754553 2.096603 3.074425 14 C 3.432631 4.346536 3.626286 2.522325 2.784117 15 H 4.424700 5.376451 4.552241 3.322611 3.701629 16 H 3.627040 4.346661 4.075236 2.695680 2.535003 11 12 13 14 15 11 H 0.000000 12 C 2.116993 0.000000 13 H 2.444411 1.089472 0.000000 14 C 3.513209 1.510163 2.208207 0.000000 15 H 4.213618 2.145375 2.448035 1.097074 0.000000 16 H 3.769713 2.155515 3.080534 1.095572 1.772658 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 0.726313 1.127140 0.300248 2 1 0 0.660442 0.992318 1.385489 3 1 0 1.188158 2.103785 0.109346 4 6 0 1.565420 0.036167 -0.321279 5 1 0 1.976675 0.266479 -1.303512 6 6 0 1.776650 -1.164543 0.215662 7 1 0 2.372632 -1.920571 -0.286085 8 1 0 1.368373 -1.433413 1.184936 9 6 0 -1.776452 -1.164721 -0.215608 10 1 0 -1.367657 -1.433774 -1.184615 11 1 0 -2.372624 -1.920690 0.286006 12 6 0 -1.565529 0.036099 0.321221 13 1 0 -1.977193 0.266546 1.303248 14 6 0 -0.726400 1.127080 -0.300240 15 1 0 -1.188306 2.103694 -0.109345 16 1 0 -0.660511 0.992299 -1.385491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9664211 2.6596582 1.9463340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2875240959 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000747 -0.000002 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.333945579 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0093 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 -0.000494580 -0.000214245 -0.000211839 2 1 0.000206362 -0.000089345 0.000169098 3 1 -0.000003269 0.000102390 -0.000121788 4 6 0.000089122 -0.000490353 0.000334752 5 1 -0.000030720 -0.000075545 -0.000084970 6 6 0.001017275 0.000811164 0.000689116 7 1 -0.000585833 -0.000202571 -0.000342138 8 1 0.000139134 0.000153767 0.000196448 9 6 -0.001009807 0.000813745 -0.000684107 10 1 -0.000146338 0.000157951 -0.000198371 11 1 0.000589452 -0.000205061 0.000344444 12 6 -0.000094089 -0.000497699 -0.000337904 13 1 0.000028428 -0.000076074 0.000084840 14 6 0.000496776 -0.000203427 0.000207042 15 1 0.000002916 0.000105150 0.000121296 16 1 -0.000204829 -0.000089848 -0.000165918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017275 RMS 0.000385342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621273 RMS 0.000218538 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 19 20 21 DE= -1.44D-04 DEPred=-1.26D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 3.0595D+00 5.5477D-01 Trust test= 1.14D+00 RLast= 1.85D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00210 0.01013 0.01094 0.01682 0.02232 Eigenvalues --- 0.02596 0.02949 0.03854 0.04006 0.05068 Eigenvalues --- 0.05080 0.05439 0.05561 0.05998 0.06644 Eigenvalues --- 0.07019 0.07294 0.08875 0.09498 0.09923 Eigenvalues --- 0.10013 0.12718 0.14527 0.15370 0.16005 Eigenvalues --- 0.16055 0.20253 0.21790 0.35276 0.36445 Eigenvalues --- 0.36483 0.36484 0.36500 0.36552 0.36698 Eigenvalues --- 0.36699 0.37160 0.37695 0.38852 0.44311 Eigenvalues --- 0.47445 0.57451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.71167193D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11019 0.24419 -0.44384 0.08946 Iteration 1 RMS(Cart)= 0.01551247 RMS(Int)= 0.00006039 Iteration 2 RMS(Cart)= 0.00007390 RMS(Int)= 0.00003827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07032 0.00016 -0.00063 0.00046 -0.00017 2.07015 R2 2.07318 0.00011 0.00051 0.00010 0.00061 2.07379 R3 2.85381 -0.00027 0.00099 0.00125 0.00227 2.85608 R4 2.97052 -0.00012 0.00256 -0.00503 -0.00242 2.96810 R5 2.05881 0.00006 -0.00069 0.00002 -0.00067 2.05814 R6 2.51740 -0.00062 0.00032 -0.00126 -0.00093 2.51647 R7 2.05148 -0.00002 0.00066 -0.00038 0.00028 2.05176 R8 2.05144 0.00007 -0.00088 0.00029 -0.00059 2.05085 R9 6.76367 0.00061 0.06719 0.03368 0.10081 6.86448 R10 2.05144 0.00007 -0.00087 0.00028 -0.00059 2.05085 R11 2.05149 -0.00002 0.00069 -0.00039 0.00030 2.05178 R12 2.51741 -0.00062 0.00029 -0.00126 -0.00096 2.51646 R13 2.05880 0.00006 -0.00068 0.00002 -0.00067 2.05814 R14 2.85380 -0.00027 0.00093 0.00129 0.00224 2.85604 R15 2.07317 0.00011 0.00049 0.00011 0.00060 2.07377 R16 2.07033 0.00016 -0.00064 0.00045 -0.00019 2.07014 A1 1.88308 0.00004 -0.00190 -0.00010 -0.00200 1.88108 A2 1.93070 -0.00030 -0.00116 -0.00176 -0.00297 1.92774 A3 1.89952 0.00024 0.00126 0.00189 0.00312 1.90265 A4 1.91515 0.00008 -0.00255 -0.00015 -0.00277 1.91238 A5 1.89928 -0.00022 0.00174 -0.00304 -0.00133 1.89795 A6 1.93505 0.00017 0.00260 0.00306 0.00576 1.94081 A7 2.01316 0.00007 -0.00266 0.00139 -0.00132 2.01183 A8 2.18139 -0.00005 0.00237 -0.00229 0.00018 2.18157 A9 2.08756 -0.00003 0.00029 0.00082 0.00106 2.08862 A10 2.12758 -0.00012 -0.00011 0.00075 0.00068 2.12826 A11 2.12173 0.00013 0.00033 -0.00173 -0.00134 2.12039 A12 1.36338 -0.00021 -0.00693 -0.00715 -0.01407 1.34931 A13 2.03382 -0.00001 -0.00037 0.00103 0.00071 2.03453 A14 2.08204 -0.00042 0.00633 -0.00515 0.00112 2.08317 A15 1.30178 0.00033 0.00044 0.00613 0.00659 1.30838 A16 1.30129 0.00033 0.00050 0.00617 0.00669 1.30798 A17 2.08234 -0.00042 0.00633 -0.00518 0.00110 2.08343 A18 1.36354 -0.00021 -0.00694 -0.00710 -0.01404 1.34950 A19 2.03382 -0.00001 -0.00038 0.00104 0.00069 2.03451 A20 2.12174 0.00013 0.00034 -0.00173 -0.00134 2.12040 A21 2.12758 -0.00011 -0.00010 0.00076 0.00070 2.12827 A22 2.08757 -0.00003 0.00028 0.00081 0.00103 2.08860 A23 2.18138 -0.00005 0.00239 -0.00228 0.00022 2.18160 A24 2.01317 0.00008 -0.00268 0.00139 -0.00134 2.01183 A25 1.93514 0.00016 0.00259 0.00304 0.00574 1.94088 A26 1.89927 -0.00022 0.00152 -0.00297 -0.00148 1.89779 A27 1.89952 0.00024 0.00123 0.00185 0.00306 1.90258 A28 1.91511 0.00008 -0.00244 -0.00014 -0.00265 1.91246 A29 1.93070 -0.00030 -0.00108 -0.00178 -0.00291 1.92779 A30 1.88305 0.00004 -0.00184 -0.00010 -0.00193 1.88111 D1 -2.77958 0.00000 -0.00476 -0.00551 -0.01026 -2.78984 D2 0.41222 0.00009 -0.00469 -0.00367 -0.00836 0.40386 D3 -0.70391 -0.00009 -0.00946 -0.00682 -0.01627 -0.72018 D4 2.48789 0.00000 -0.00939 -0.00498 -0.01437 2.47352 D5 1.39457 -0.00021 -0.00728 -0.00876 -0.01606 1.37851 D6 -1.69681 -0.00012 -0.00721 -0.00691 -0.01416 -1.71098 D7 -0.75341 -0.00008 0.01044 -0.00304 0.00742 -0.74600 D8 1.35448 -0.00002 0.01001 -0.00324 0.00675 1.36124 D9 -2.88085 0.00003 0.00935 -0.00399 0.00532 -2.87553 D10 -2.80131 -0.00013 0.01103 -0.00228 0.00881 -2.79251 D11 -0.69342 -0.00007 0.01060 -0.00248 0.00814 -0.68528 D12 1.35443 -0.00002 0.00994 -0.00322 0.00671 1.36115 D13 1.37397 -0.00019 0.01146 -0.00203 0.00950 1.38348 D14 -2.80132 -0.00013 0.01102 -0.00223 0.00884 -2.79248 D15 -0.75346 -0.00008 0.01037 -0.00298 0.00741 -0.74606 D16 3.11796 -0.00049 -0.00077 -0.00458 -0.00533 3.11263 D17 -0.03471 -0.00005 0.00099 0.00248 0.00348 -0.03123 D18 1.07149 0.00014 -0.00408 0.00567 0.00158 1.07306 D19 0.02856 -0.00040 -0.00063 -0.00267 -0.00329 0.02528 D20 -3.12411 0.00004 0.00113 0.00439 0.00552 -3.11859 D21 -2.01791 0.00023 -0.00393 0.00758 0.00361 -2.01430 D22 1.43091 -0.00029 0.00900 -0.01301 -0.00404 1.42688 D23 -2.89564 -0.00012 0.00843 -0.00841 0.00000 -2.89563 D24 -0.79981 -0.00039 0.00529 -0.01171 -0.00646 -0.80627 D25 -0.66481 -0.00002 0.01215 -0.00969 0.00246 -0.66236 D26 1.29182 0.00016 0.01158 -0.00509 0.00650 1.29832 D27 -2.89554 -0.00012 0.00844 -0.00839 0.00004 -2.89550 D28 -2.62172 -0.00019 0.01271 -0.01426 -0.00155 -2.62327 D29 -0.66508 -0.00002 0.01214 -0.00966 0.00249 -0.66260 D30 1.43075 -0.00029 0.00901 -0.01296 -0.00398 1.42677 D31 -2.01829 0.00024 -0.00388 0.00752 0.00360 -2.01469 D32 1.07125 0.00014 -0.00406 0.00562 0.00155 1.07280 D33 -3.12397 0.00004 0.00112 0.00423 0.00536 -3.11861 D34 -0.03443 -0.00006 0.00095 0.00234 0.00331 -0.03112 D35 0.02862 -0.00040 -0.00058 -0.00275 -0.00331 0.02531 D36 3.11816 -0.00049 -0.00075 -0.00464 -0.00536 3.11280 D37 -1.69652 -0.00012 -0.00723 -0.00680 -0.01407 -1.71059 D38 2.48817 0.00000 -0.00920 -0.00495 -0.01415 2.47402 D39 0.41257 0.00009 -0.00469 -0.00364 -0.00833 0.40424 D40 1.39500 -0.00021 -0.00732 -0.00864 -0.01598 1.37902 D41 -0.70350 -0.00009 -0.00930 -0.00678 -0.01606 -0.71956 D42 -2.77910 0.00000 -0.00479 -0.00547 -0.01024 -2.78934 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.059423 0.001800 NO RMS Displacement 0.015525 0.001200 NO Predicted change in Energy=-5.558073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723656 1.119320 0.308210 2 1 0 0.648896 0.981996 1.392471 3 1 0 1.186183 2.097564 0.125463 4 6 0 1.577837 0.033132 -0.304015 5 1 0 1.989079 0.263079 -1.285945 6 6 0 1.799139 -1.162069 0.239892 7 1 0 2.401431 -1.916595 -0.256876 8 1 0 1.385987 -1.430064 1.206991 9 6 0 -1.801581 -1.157952 -0.239746 10 1 0 -1.388652 -1.427127 -1.206613 11 1 0 -2.405844 -1.910980 0.256924 12 6 0 -1.577770 0.036862 0.303967 13 1 0 -1.988909 0.267966 1.285668 14 6 0 -0.720989 1.121010 -0.308183 15 1 0 -1.181069 2.100386 -0.125377 16 1 0 -0.646472 0.983577 -1.392442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095476 0.000000 3 H 1.097401 1.771575 0.000000 4 C 1.511374 2.154377 2.144697 0.000000 5 H 2.208116 3.080072 2.449907 1.089121 0.000000 6 C 2.523108 2.692307 3.318737 1.331658 2.096498 7 H 3.514404 3.767434 4.211470 2.117064 2.445403 8 H 2.783137 2.528980 3.695103 2.112081 3.073302 9 C 3.444277 3.639827 4.433790 3.583752 4.181264 10 H 3.638808 4.087874 4.563732 3.427404 3.777851 11 H 4.356503 4.357776 5.384085 4.468102 5.140266 12 C 2.543284 2.652576 3.452216 3.213645 3.911701 13 H 3.006365 2.734823 3.843789 3.912022 4.736835 14 C 1.570650 2.188180 2.186095 2.543245 3.006082 15 H 2.185969 2.627437 2.380506 3.452103 3.843495 16 H 2.188125 3.071435 2.627475 2.652465 2.734334 6 7 8 9 10 6 C 0.000000 7 H 1.085745 0.000000 8 H 1.085264 1.846821 0.000000 9 C 3.632528 4.270965 3.511080 0.000000 10 H 3.510647 3.937805 3.677515 1.085264 0.000000 11 H 4.271188 4.834659 3.938514 1.085756 1.846818 12 C 3.584000 4.468174 3.427999 1.331651 2.112080 13 H 4.181861 5.140704 3.778811 2.096478 3.073290 14 C 3.444399 4.356510 3.639104 2.523099 2.783155 15 H 4.433811 5.384026 4.563886 3.318868 3.695337 16 H 3.639962 4.357777 4.088227 2.692421 2.529201 11 12 13 14 15 11 H 0.000000 12 C 2.117075 0.000000 13 H 2.445395 1.089119 0.000000 14 C 3.514406 1.511351 2.208091 0.000000 15 H 4.211566 2.144724 2.449779 1.097392 0.000000 16 H 3.767527 2.154389 3.080018 1.095471 1.771584 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 0.726338 1.121240 0.298448 2 1 0 0.666352 0.983811 1.383613 3 1 0 1.185183 2.100042 0.109517 4 6 0 1.573505 0.036089 -0.325256 5 1 0 1.971209 0.266545 -1.312629 6 6 0 1.803553 -1.158851 0.215586 7 1 0 2.400009 -1.912644 -0.289270 8 1 0 1.403785 -1.427356 1.188154 9 6 0 -1.803303 -1.159068 -0.215517 10 1 0 -1.403108 -1.427733 -1.187865 11 1 0 -2.399915 -1.912830 0.289224 12 6 0 -1.573630 0.036008 0.325167 13 1 0 -1.971789 0.266604 1.312323 14 6 0 -0.726477 1.121196 -0.298434 15 1 0 -1.185234 2.100015 -0.109420 16 1 0 -0.666403 0.983867 -1.383602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0009766 2.6124856 1.9274549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9040390467 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.001196 -0.000004 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334011326 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 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 0.000486576 -0.000275858 -0.000084417 2 1 -0.000140805 -0.000085764 0.000273953 3 1 -0.000090014 0.000041290 -0.000124763 4 6 -0.001039539 0.000052203 0.000036117 5 1 0.000207298 -0.000058446 -0.000260809 6 6 0.000647283 0.000322589 0.000430666 7 1 -0.000447247 -0.000029621 -0.000145009 8 1 0.000186704 0.000022125 0.000512735 9 6 -0.000651402 0.000311787 -0.000437129 10 1 -0.000187652 0.000023817 -0.000513661 11 1 0.000455082 -0.000025479 0.000145681 12 6 0.001028482 0.000056516 -0.000024411 13 1 -0.000206251 -0.000058900 0.000262244 14 6 -0.000455336 -0.000248478 0.000087335 15 1 0.000071837 0.000038670 0.000118998 16 1 0.000134984 -0.000086450 -0.000277530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039539 RMS 0.000344394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560073 RMS 0.000202756 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 19 20 21 22 DE= -6.57D-05 DEPred=-5.56D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 3.0595D+00 3.5324D-01 Trust test= 1.18D+00 RLast= 1.18D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00215 0.00749 0.01078 0.01710 0.02232 Eigenvalues --- 0.02357 0.02945 0.03823 0.03977 0.05081 Eigenvalues --- 0.05422 0.05442 0.05466 0.06031 0.06885 Eigenvalues --- 0.07208 0.07285 0.09006 0.09504 0.09581 Eigenvalues --- 0.10067 0.12759 0.14551 0.15314 0.16003 Eigenvalues --- 0.16173 0.20212 0.21791 0.35429 0.36459 Eigenvalues --- 0.36484 0.36484 0.36500 0.36555 0.36698 Eigenvalues --- 0.36699 0.37218 0.38663 0.39706 0.44368 Eigenvalues --- 0.47445 0.57513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.36652575D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74574 -0.50599 -0.41765 0.19122 -0.01332 Iteration 1 RMS(Cart)= 0.01795929 RMS(Int)= 0.00013569 Iteration 2 RMS(Cart)= 0.00013911 RMS(Int)= 0.00009055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07015 0.00029 -0.00044 0.00024 -0.00019 2.06996 R2 2.07379 0.00002 0.00047 0.00008 0.00055 2.07434 R3 2.85608 -0.00056 0.00101 -0.00164 -0.00070 2.85538 R4 2.96810 -0.00011 -0.00291 0.00393 0.00110 2.96920 R5 2.05814 0.00031 -0.00108 0.00043 -0.00065 2.05749 R6 2.51647 -0.00005 0.00015 0.00078 0.00101 2.51748 R7 2.05176 -0.00016 0.00029 -0.00018 0.00011 2.05187 R8 2.05085 0.00037 -0.00058 0.00057 -0.00001 2.05084 R9 6.86448 0.00007 0.07407 0.02198 0.09603 6.96051 R10 2.05085 0.00037 -0.00057 0.00057 -0.00001 2.05085 R11 2.05178 -0.00016 0.00030 -0.00018 0.00012 2.05190 R12 2.51646 -0.00004 0.00014 0.00078 0.00100 2.51746 R13 2.05814 0.00031 -0.00107 0.00043 -0.00064 2.05750 R14 2.85604 -0.00055 0.00095 -0.00160 -0.00073 2.85530 R15 2.07377 0.00003 0.00046 0.00008 0.00054 2.07431 R16 2.07014 0.00029 -0.00046 0.00025 -0.00021 2.06993 A1 1.88108 0.00008 -0.00149 0.00092 -0.00057 1.88051 A2 1.92774 -0.00006 -0.00066 0.00006 -0.00070 1.92704 A3 1.90265 0.00005 0.00151 -0.00069 0.00089 1.90354 A4 1.91238 0.00013 -0.00165 0.00053 -0.00101 1.91137 A5 1.89795 -0.00023 -0.00273 -0.00089 -0.00369 1.89426 A6 1.94081 0.00002 0.00480 0.00007 0.00485 1.94567 A7 2.01183 0.00017 -0.00047 0.00102 0.00053 2.01237 A8 2.18157 -0.00005 -0.00076 -0.00113 -0.00188 2.17969 A9 2.08862 -0.00012 0.00118 0.00013 0.00131 2.08993 A10 2.12826 -0.00008 0.00047 0.00018 0.00040 2.12866 A11 2.12039 0.00016 -0.00086 -0.00090 -0.00161 2.11878 A12 1.34931 -0.00024 -0.01026 -0.00711 -0.01738 1.33193 A13 2.03453 -0.00008 0.00044 0.00073 0.00121 2.03574 A14 2.08317 -0.00031 -0.00024 -0.00450 -0.00466 2.07851 A15 1.30838 0.00048 0.00861 0.01069 0.01915 1.32753 A16 1.30798 0.00048 0.00874 0.01067 0.01927 1.32725 A17 2.08343 -0.00032 -0.00029 -0.00454 -0.00474 2.07869 A18 1.34950 -0.00024 -0.01025 -0.00707 -0.01733 1.33218 A19 2.03451 -0.00008 0.00040 0.00074 0.00119 2.03570 A20 2.12040 0.00016 -0.00084 -0.00090 -0.00159 2.11881 A21 2.12827 -0.00008 0.00048 0.00016 0.00040 2.12867 A22 2.08860 -0.00012 0.00115 0.00014 0.00129 2.08989 A23 2.18160 -0.00005 -0.00071 -0.00114 -0.00185 2.17976 A24 2.01183 0.00017 -0.00049 0.00102 0.00052 2.01235 A25 1.94088 0.00001 0.00474 0.00007 0.00480 1.94568 A26 1.89779 -0.00021 -0.00291 -0.00079 -0.00378 1.89401 A27 1.90258 0.00006 0.00146 -0.00067 0.00086 1.90344 A28 1.91246 0.00012 -0.00152 0.00048 -0.00093 1.91152 A29 1.92779 -0.00006 -0.00057 0.00003 -0.00064 1.92715 A30 1.88111 0.00007 -0.00142 0.00090 -0.00053 1.88059 D1 -2.78984 -0.00011 -0.00652 -0.00833 -0.01492 -2.80476 D2 0.40386 -0.00021 -0.00537 -0.00884 -0.01428 0.38958 D3 -0.72018 0.00004 -0.00975 -0.00683 -0.01667 -0.73685 D4 2.47352 -0.00007 -0.00860 -0.00735 -0.01602 2.45750 D5 1.37851 -0.00015 -0.01117 -0.00754 -0.01884 1.35966 D6 -1.71098 -0.00025 -0.01002 -0.00806 -0.01820 -1.72917 D7 -0.74600 -0.00008 0.00452 -0.00547 -0.00103 -0.74702 D8 1.36124 -0.00006 0.00373 -0.00535 -0.00167 1.35957 D9 -2.87553 -0.00006 0.00120 -0.00510 -0.00394 -2.87947 D10 -2.79251 -0.00008 0.00699 -0.00568 0.00123 -2.79128 D11 -0.68528 -0.00006 0.00620 -0.00556 0.00059 -0.68469 D12 1.36115 -0.00005 0.00367 -0.00531 -0.00168 1.35946 D13 1.38348 -0.00010 0.00780 -0.00581 0.00187 1.38534 D14 -2.79248 -0.00008 0.00700 -0.00569 0.00123 -2.79125 D15 -0.74606 -0.00008 0.00448 -0.00544 -0.00104 -0.74710 D16 3.11263 -0.00020 -0.00544 0.00059 -0.00490 3.10773 D17 -0.03123 -0.00003 -0.00258 0.00134 -0.00130 -0.03253 D18 1.07306 0.00031 0.00082 0.01005 0.01065 1.08371 D19 0.02528 -0.00031 -0.00420 0.00003 -0.00420 0.02107 D20 -3.11859 -0.00014 -0.00134 0.00078 -0.00060 -3.11919 D21 -2.01430 0.00020 0.00206 0.00949 0.01135 -2.00295 D22 1.42688 -0.00024 -0.00558 -0.01398 -0.01951 1.40736 D23 -2.89563 -0.00007 -0.00076 -0.00754 -0.00832 -2.90396 D24 -0.80627 -0.00031 -0.00572 -0.01131 -0.01694 -0.82321 D25 -0.66236 -0.00001 -0.00061 -0.01021 -0.01089 -0.67325 D26 1.29832 0.00016 0.00421 -0.00377 0.00030 1.29862 D27 -2.89550 -0.00007 -0.00075 -0.00754 -0.00832 -2.90382 D28 -2.62327 -0.00017 -0.00540 -0.01663 -0.02204 -2.64531 D29 -0.66260 0.00000 -0.00058 -0.01019 -0.01085 -0.67345 D30 1.42677 -0.00024 -0.00554 -0.01397 -0.01947 1.40730 D31 -2.01469 0.00020 0.00211 0.00949 0.01140 -2.00329 D32 1.07280 0.00032 0.00084 0.01001 0.01063 1.08343 D33 -3.11861 -0.00014 -0.00144 0.00076 -0.00072 -3.11933 D34 -0.03112 -0.00003 -0.00272 0.00128 -0.00149 -0.03261 D35 0.02531 -0.00032 -0.00420 0.00001 -0.00422 0.02109 D36 3.11280 -0.00020 -0.00548 0.00053 -0.00499 3.10781 D37 -1.71059 -0.00025 -0.00997 -0.00799 -0.01808 -1.72867 D38 2.47402 -0.00007 -0.00838 -0.00736 -0.01581 2.45821 D39 0.40424 -0.00021 -0.00536 -0.00877 -0.01420 0.39004 D40 1.37902 -0.00015 -0.01116 -0.00751 -0.01879 1.36023 D41 -0.71956 0.00003 -0.00956 -0.00688 -0.01652 -0.73608 D42 -2.78934 -0.00010 -0.00654 -0.00829 -0.01491 -2.80425 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.071949 0.001800 NO RMS Displacement 0.017977 0.001200 NO Predicted change in Energy=-4.763473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724557 1.113493 0.306730 2 1 0 0.653041 0.978210 1.391362 3 1 0 1.183349 2.093320 0.121317 4 6 0 1.583193 0.030460 -0.303931 5 1 0 1.979557 0.253327 -1.293205 6 6 0 1.823121 -1.156028 0.252327 7 1 0 2.423754 -1.912483 -0.243641 8 1 0 1.424028 -1.414132 1.227979 9 6 0 -1.825507 -1.151869 -0.252163 10 1 0 -1.426726 -1.411132 -1.227635 11 1 0 -2.428043 -1.906850 0.243778 12 6 0 -1.583159 0.034231 0.303842 13 1 0 -1.979441 0.258226 1.292897 14 6 0 -0.721965 1.115225 -0.306734 15 1 0 -1.178184 2.096206 -0.121170 16 1 0 -0.650654 0.979903 -1.391363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095374 0.000000 3 H 1.097692 1.771359 0.000000 4 C 1.511001 2.153470 2.143852 0.000000 5 H 2.207873 3.080909 2.453649 1.088778 0.000000 6 C 2.522009 2.687278 3.314323 1.332195 2.097481 7 H 3.513789 3.763611 4.209306 2.117831 2.447372 8 H 2.779721 2.518812 3.685763 2.111617 3.073338 9 C 3.456451 3.658088 4.441166 3.608299 4.187703 10 H 3.654591 4.110174 4.573112 3.462807 3.791766 11 H 4.366386 4.374196 5.390595 4.488114 5.143503 12 C 2.547621 2.659772 3.453510 3.224157 3.910436 13 H 3.002601 2.730939 3.839715 3.910767 4.728806 14 C 1.571231 2.189279 2.184060 2.547641 3.002368 15 H 2.183860 2.625081 2.373951 3.453391 3.839426 16 H 2.189195 3.072976 2.625160 2.659704 2.730487 6 7 8 9 10 6 C 0.000000 7 H 1.085803 0.000000 8 H 1.085260 1.847558 0.000000 9 C 3.683342 4.316808 3.580374 0.000000 10 H 3.580065 4.005720 3.762558 1.085261 0.000000 11 H 4.316966 4.876222 4.006228 1.085819 1.847547 12 C 3.608617 4.488295 3.463374 1.332181 2.111627 13 H 4.188362 5.144031 3.792702 2.097444 3.073326 14 C 3.456675 4.366525 3.654897 2.522002 2.779789 15 H 4.441211 5.390598 4.573202 3.314540 3.686117 16 H 3.658344 4.374375 4.110555 2.687473 2.519156 11 12 13 14 15 11 H 0.000000 12 C 2.117837 0.000000 13 H 2.447335 1.088781 0.000000 14 C 3.513788 1.510962 2.207830 0.000000 15 H 4.209488 2.143917 2.453522 1.097676 0.000000 16 H 3.763794 2.153505 3.080868 1.095362 1.771386 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 0.728825 1.115946 0.292987 2 1 0 0.678030 0.980550 1.378773 3 1 0 1.182822 2.096338 0.098962 4 6 0 1.577066 0.033979 -0.333877 5 1 0 1.954347 0.257354 -1.330471 6 6 0 1.828939 -1.152227 0.217682 7 1 0 2.420997 -1.907934 -0.289607 8 1 0 1.448713 -1.410841 1.200707 9 6 0 -1.828592 -1.152526 -0.217609 10 1 0 -1.448042 -1.411279 -1.200472 11 1 0 -2.420701 -1.908257 0.289621 12 6 0 -1.577209 0.033857 0.333760 13 1 0 -1.954960 0.257343 1.330154 14 6 0 -0.729059 1.115919 -0.292968 15 1 0 -1.182882 2.096336 -0.098752 16 1 0 -0.678139 0.980709 -1.378760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0323409 2.5710120 1.9123004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5709445559 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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000003 -0.002002 -0.000011 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334086333 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0093 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 0.000415527 0.000248293 -0.000199521 2 1 -0.000243472 -0.000118515 0.000365318 3 1 -0.000064526 -0.000030844 -0.000016999 4 6 -0.001577790 -0.000839553 0.000430805 5 1 0.000287024 -0.000078704 -0.000452563 6 6 0.000392586 0.000864317 -0.000158603 7 1 -0.000305610 0.000079669 0.000045869 8 1 0.000168950 -0.000138127 0.000522761 9 6 -0.000404637 0.000845084 0.000144356 10 1 -0.000164377 -0.000136257 -0.000521166 11 1 0.000314605 0.000087322 -0.000046640 12 6 0.001559534 -0.000831465 -0.000408838 13 1 -0.000283000 -0.000079650 0.000453072 14 6 -0.000361956 0.000282702 0.000206594 15 1 0.000034667 -0.000034272 0.000007892 16 1 0.000232475 -0.000120000 -0.000372335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577790 RMS 0.000476069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556060 RMS 0.000242370 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 20 21 22 23 DE= -7.50D-05 DEPred=-4.76D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.0595D+00 3.8531D-01 Trust test= 1.57D+00 RLast= 1.28D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00152 0.00441 0.01091 0.01720 0.02232 Eigenvalues --- 0.02518 0.02953 0.03732 0.03810 0.05089 Eigenvalues --- 0.05432 0.05453 0.05649 0.06104 0.06954 Eigenvalues --- 0.07122 0.07582 0.09028 0.09591 0.10022 Eigenvalues --- 0.10113 0.12791 0.14902 0.15264 0.16002 Eigenvalues --- 0.16183 0.21473 0.21799 0.36019 0.36472 Eigenvalues --- 0.36484 0.36484 0.36501 0.36557 0.36698 Eigenvalues --- 0.36699 0.37542 0.39088 0.39263 0.44411 Eigenvalues --- 0.47446 0.59089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.75827684D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41562 -1.12429 -0.35989 0.02905 0.03951 Iteration 1 RMS(Cart)= 0.03826138 RMS(Int)= 0.00063627 Iteration 2 RMS(Cart)= 0.00072224 RMS(Int)= 0.00034389 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06996 0.00039 -0.00022 0.00049 0.00026 2.07022 R2 2.07434 -0.00005 0.00087 0.00000 0.00088 2.07521 R3 2.85538 -0.00032 -0.00033 -0.00046 -0.00105 2.85433 R4 2.96920 -0.00042 0.00070 -0.00227 -0.00128 2.96791 R5 2.05749 0.00051 -0.00101 0.00060 -0.00041 2.05708 R6 2.51748 -0.00056 0.00099 -0.00070 0.00060 2.51809 R7 2.05187 -0.00024 0.00013 -0.00031 -0.00018 2.05169 R8 2.05084 0.00043 -0.00007 0.00045 0.00038 2.05122 R9 6.96051 -0.00034 0.14738 0.03598 0.18322 7.14373 R10 2.05085 0.00043 -0.00007 0.00045 0.00037 2.05122 R11 2.05190 -0.00025 0.00015 -0.00032 -0.00017 2.05173 R12 2.51746 -0.00054 0.00097 -0.00068 0.00060 2.51805 R13 2.05750 0.00051 -0.00100 0.00059 -0.00040 2.05709 R14 2.85530 -0.00031 -0.00037 -0.00042 -0.00104 2.85426 R15 2.07431 -0.00004 0.00086 0.00001 0.00087 2.07517 R16 2.06993 0.00039 -0.00024 0.00050 0.00026 2.07019 A1 1.88051 0.00005 -0.00110 0.00002 -0.00111 1.87940 A2 1.92704 -0.00005 -0.00197 -0.00009 -0.00238 1.92466 A3 1.90354 0.00008 0.00214 -0.00021 0.00226 1.90579 A4 1.91137 0.00022 -0.00180 0.00072 -0.00066 1.91071 A5 1.89426 -0.00019 -0.00562 0.00005 -0.00578 1.88848 A6 1.94567 -0.00011 0.00801 -0.00048 0.00732 1.95299 A7 2.01237 0.00014 0.00080 0.00067 0.00148 2.01385 A8 2.17969 0.00013 -0.00304 0.00012 -0.00301 2.17668 A9 2.08993 -0.00026 0.00217 -0.00067 0.00157 2.09150 A10 2.12866 0.00000 0.00093 0.00039 0.00044 2.12910 A11 2.11878 0.00014 -0.00286 -0.00017 -0.00250 2.11627 A12 1.33193 -0.00029 -0.02687 -0.01168 -0.03881 1.29312 A13 2.03574 -0.00014 0.00195 -0.00022 0.00204 2.03778 A14 2.07851 -0.00016 -0.00861 -0.00331 -0.01156 2.06695 A15 1.32753 0.00047 0.02819 0.01629 0.04408 1.37161 A16 1.32725 0.00047 0.02837 0.01623 0.04420 1.37145 A17 2.07869 -0.00016 -0.00874 -0.00334 -0.01172 2.06698 A18 1.33218 -0.00028 -0.02679 -0.01164 -0.03868 1.29350 A19 2.03570 -0.00014 0.00191 -0.00021 0.00202 2.03771 A20 2.11881 0.00014 -0.00283 -0.00016 -0.00246 2.11635 A21 2.12867 0.00000 0.00093 0.00038 0.00042 2.12909 A22 2.08989 -0.00026 0.00213 -0.00065 0.00155 2.09144 A23 2.17976 0.00012 -0.00299 0.00010 -0.00299 2.17677 A24 2.01235 0.00015 0.00078 0.00067 0.00147 2.01382 A25 1.94568 -0.00012 0.00793 -0.00050 0.00722 1.95290 A26 1.89401 -0.00016 -0.00575 0.00015 -0.00581 1.88820 A27 1.90344 0.00008 0.00208 -0.00017 0.00223 1.90566 A28 1.91152 0.00021 -0.00168 0.00067 -0.00059 1.91093 A29 1.92715 -0.00005 -0.00190 -0.00012 -0.00233 1.92482 A30 1.88059 0.00004 -0.00103 -0.00001 -0.00106 1.87952 D1 -2.80476 -0.00017 -0.02231 -0.01208 -0.03472 -2.83949 D2 0.38958 -0.00041 -0.02078 -0.01461 -0.03562 0.35396 D3 -0.73685 0.00000 -0.02597 -0.01167 -0.03792 -0.77477 D4 2.45750 -0.00024 -0.02444 -0.01420 -0.03882 2.41868 D5 1.35966 -0.00016 -0.02907 -0.01143 -0.04092 1.31875 D6 -1.72917 -0.00040 -0.02754 -0.01396 -0.04182 -1.77099 D7 -0.74702 -0.00015 -0.00288 -0.00598 -0.00918 -0.75620 D8 1.35957 -0.00007 -0.00378 -0.00536 -0.00926 1.35031 D9 -2.87947 -0.00006 -0.00708 -0.00538 -0.01255 -2.89202 D10 -2.79128 -0.00015 0.00039 -0.00591 -0.00587 -2.79715 D11 -0.68469 -0.00007 -0.00051 -0.00529 -0.00595 -0.69063 D12 1.35946 -0.00006 -0.00380 -0.00531 -0.00924 1.35023 D13 1.38534 -0.00023 0.00131 -0.00655 -0.00578 1.37956 D14 -2.79125 -0.00016 0.00041 -0.00593 -0.00586 -2.79711 D15 -0.74710 -0.00015 -0.00289 -0.00595 -0.00915 -0.75625 D16 3.10773 0.00002 -0.00882 0.00279 -0.00622 3.10151 D17 -0.03253 0.00006 0.00007 0.00143 0.00130 -0.03123 D18 1.08371 0.00037 0.01687 0.01341 0.02937 1.11308 D19 0.02107 -0.00024 -0.00718 0.00012 -0.00715 0.01392 D20 -3.11919 -0.00020 0.00171 -0.00125 0.00038 -3.11882 D21 -2.00295 0.00011 0.01851 0.01074 0.02844 -1.97450 D22 1.40736 -0.00012 -0.03126 -0.01621 -0.04723 1.36013 D23 -2.90396 -0.00004 -0.01440 -0.00824 -0.02274 -2.92669 D24 -0.82321 -0.00019 -0.02758 -0.01375 -0.04088 -0.86409 D25 -0.67325 0.00003 -0.01806 -0.01070 -0.02906 -0.70231 D26 1.29862 0.00011 -0.00120 -0.00272 -0.00457 1.29405 D27 -2.90382 -0.00004 -0.01438 -0.00824 -0.02271 -2.92653 D28 -2.64531 -0.00005 -0.03485 -0.01869 -0.05351 -2.69883 D29 -0.67345 0.00003 -0.01799 -0.01071 -0.02902 -0.70247 D30 1.40730 -0.00012 -0.03117 -0.01623 -0.04716 1.36014 D31 -2.00329 0.00011 0.01856 0.01076 0.02852 -1.97477 D32 1.08343 0.00037 0.01683 0.01338 0.02930 1.11273 D33 -3.11933 -0.00020 0.00149 -0.00119 0.00021 -3.11912 D34 -0.03261 0.00006 -0.00024 0.00143 0.00099 -0.03162 D35 0.02109 -0.00024 -0.00723 0.00013 -0.00719 0.01390 D36 3.10781 0.00001 -0.00897 0.00275 -0.00641 3.10140 D37 -1.72867 -0.00039 -0.02734 -0.01388 -0.04155 -1.77021 D38 2.45821 -0.00025 -0.02411 -0.01419 -0.03849 2.41972 D39 0.39004 -0.00040 -0.02066 -0.01452 -0.03542 0.35462 D40 1.36023 -0.00016 -0.02896 -0.01141 -0.04079 1.31944 D41 -0.73608 -0.00002 -0.02573 -0.01172 -0.03773 -0.77381 D42 -2.80425 -0.00017 -0.02228 -0.01205 -0.03466 -2.83891 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.145280 0.001800 NO RMS Displacement 0.038344 0.001200 NO Predicted change in Energy=-8.780141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725961 1.103789 0.302378 2 1 0 0.662880 0.974983 1.388462 3 1 0 1.179738 2.084860 0.108647 4 6 0 1.587944 0.021696 -0.303846 5 1 0 1.950227 0.222822 -1.310457 6 6 0 1.867983 -1.142273 0.281261 7 1 0 2.463824 -1.904795 -0.210976 8 1 0 1.500906 -1.375352 1.275821 9 6 0 -1.870252 -1.138016 -0.281078 10 1 0 -1.503553 -1.372193 -1.275519 11 1 0 -2.467874 -1.899122 0.211235 12 6 0 -1.588006 0.025564 0.303701 13 1 0 -1.950287 0.227760 1.310104 14 6 0 -0.723471 1.105627 -0.302416 15 1 0 -1.174537 2.087873 -0.108424 16 1 0 -0.660563 0.976882 -1.388502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095513 0.000000 3 H 1.098156 1.771129 0.000000 4 C 1.510446 2.151374 2.143229 0.000000 5 H 2.208204 3.083371 2.464690 1.088562 0.000000 6 C 2.519812 2.675994 3.304219 1.332515 2.098527 7 H 3.512161 3.754294 4.203378 2.118291 2.449366 8 H 2.773854 2.497809 3.665857 2.110608 3.073253 9 C 3.479431 3.697147 4.454353 3.647544 4.184205 10 H 3.686595 4.159263 4.589901 3.527667 3.804458 11 H 4.384788 4.409985 5.402565 4.517136 5.132038 12 C 2.552844 2.672937 3.455308 3.233541 3.894035 13 H 2.990859 2.719029 3.832672 3.894403 4.699082 14 C 1.570552 2.190458 2.179466 2.552949 2.990677 15 H 2.179237 2.618261 2.364262 3.455224 3.832420 16 H 2.190349 3.076205 2.618354 2.672946 2.718625 6 7 8 9 10 6 C 0.000000 7 H 1.085708 0.000000 8 H 1.085459 1.848807 0.000000 9 C 3.780297 4.401940 3.720884 0.000000 10 H 3.720710 4.142100 3.941589 1.085458 0.000000 11 H 4.401975 4.949741 4.142330 1.085728 1.848785 12 C 3.648041 4.517576 3.528308 1.332497 2.110638 13 H 4.185056 5.132820 3.805506 2.098478 3.073250 14 C 3.479851 4.385185 3.686996 2.519822 2.773996 15 H 4.454506 5.402738 4.589995 3.304571 3.666391 16 H 3.697630 4.410489 4.159756 2.676291 2.498310 11 12 13 14 15 11 H 0.000000 12 C 2.118285 0.000000 13 H 2.449293 1.088567 0.000000 14 C 3.512164 1.510409 2.208155 0.000000 15 H 4.203692 2.143344 2.464555 1.098135 0.000000 16 H 3.754588 2.151443 3.083350 1.095497 1.771177 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 0.733681 1.107268 0.279429 2 1 0 0.705009 0.978350 1.366952 3 1 0 1.179880 2.088923 0.071568 4 6 0 1.577515 0.026293 -0.353725 5 1 0 1.907651 0.227911 -1.371235 6 6 0 1.877327 -1.137336 0.222188 7 1 0 2.458335 -1.899083 -0.288629 8 1 0 1.542061 -1.370912 1.227802 9 6 0 -1.876770 -1.137825 -0.222108 10 1 0 -1.541283 -1.371505 -1.227624 11 1 0 -2.457617 -1.899706 0.288734 12 6 0 -1.577722 0.026096 0.353571 13 1 0 -1.908376 0.227800 1.370901 14 6 0 -0.734086 1.107278 -0.279405 15 1 0 -1.180066 2.088942 -0.071230 16 1 0 -0.705259 0.978646 -1.366942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0935280 2.4998289 1.8876511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0559358383 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= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000002 -0.004615 -0.000024 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334216853 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0093 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 0.000607555 0.000919881 -0.000243986 2 1 -0.000431528 -0.000104363 0.000368911 3 1 0.000083334 -0.000159287 0.000110362 4 6 -0.002131853 -0.001633245 0.000787847 5 1 0.000311348 -0.000051658 -0.000567118 6 6 -0.000125365 0.001228792 -0.000827205 7 1 -0.000013315 0.000152383 0.000305004 8 1 0.000336449 -0.000363237 0.000505865 9 6 0.000101346 0.001207185 0.000808241 10 1 -0.000323218 -0.000361430 -0.000501550 11 1 0.000021202 0.000162598 -0.000307910 12 6 0.002113751 -0.001621938 -0.000762002 13 1 -0.000304074 -0.000053851 0.000567315 14 6 -0.000541840 0.000948328 0.000255740 15 1 -0.000119528 -0.000163680 -0.000121305 16 1 0.000415737 -0.000106479 -0.000378208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131853 RMS 0.000724585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794937 RMS 0.000319308 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 21 22 23 24 DE= -1.31D-04 DEPred=-8.78D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 3.0595D+00 8.1872D-01 Trust test= 1.49D+00 RLast= 2.73D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00063 0.00376 0.01084 0.01745 0.02232 Eigenvalues --- 0.02523 0.02975 0.03735 0.03783 0.05079 Eigenvalues --- 0.05443 0.05446 0.05773 0.06198 0.07005 Eigenvalues --- 0.07073 0.07607 0.08957 0.09646 0.10193 Eigenvalues --- 0.11758 0.12846 0.15176 0.15649 0.15999 Eigenvalues --- 0.16189 0.21811 0.22563 0.36241 0.36483 Eigenvalues --- 0.36484 0.36499 0.36504 0.36556 0.36698 Eigenvalues --- 0.36699 0.37838 0.38832 0.40064 0.44471 Eigenvalues --- 0.47446 0.59473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.52565632D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.07753 3.97700 -2.57068 -0.54770 0.21891 Iteration 1 RMS(Cart)= 0.02591686 RMS(Int)= 0.00072688 Iteration 2 RMS(Cart)= 0.00031742 RMS(Int)= 0.00068718 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00068718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07022 0.00040 -0.00057 0.00065 0.00008 2.07030 R2 2.07521 -0.00013 0.00069 -0.00001 0.00067 2.07589 R3 2.85433 -0.00001 0.00009 -0.00053 -0.00095 2.85338 R4 2.96791 -0.00049 0.00389 -0.00478 -0.00027 2.96765 R5 2.05708 0.00062 -0.00119 0.00070 -0.00049 2.05659 R6 2.51809 -0.00079 0.00132 -0.00100 0.00099 2.51908 R7 2.05169 -0.00025 0.00037 -0.00048 -0.00011 2.05158 R8 2.05122 0.00042 -0.00034 0.00054 0.00020 2.05142 R9 7.14373 -0.00071 0.08377 0.04355 0.12700 7.27072 R10 2.05122 0.00042 -0.00034 0.00054 0.00020 2.05142 R11 2.05173 -0.00026 0.00039 -0.00049 -0.00010 2.05163 R12 2.51805 -0.00078 0.00128 -0.00096 0.00098 2.51904 R13 2.05709 0.00062 -0.00118 0.00070 -0.00048 2.05661 R14 2.85426 0.00000 0.00003 -0.00048 -0.00095 2.85331 R15 2.07517 -0.00012 0.00066 0.00000 0.00066 2.07584 R16 2.07019 0.00041 -0.00059 0.00066 0.00007 2.07026 A1 1.87940 0.00001 -0.00056 -0.00028 -0.00090 1.87850 A2 1.92466 0.00003 -0.00126 -0.00025 -0.00211 1.92256 A3 1.90579 0.00002 0.00143 0.00006 0.00212 1.90792 A4 1.91071 0.00026 -0.00251 0.00158 -0.00011 1.91060 A5 1.88848 -0.00002 -0.00424 -0.00059 -0.00522 1.88326 A6 1.95299 -0.00030 0.00688 -0.00052 0.00589 1.95888 A7 2.01385 0.00002 0.00009 0.00126 0.00127 2.01512 A8 2.17668 0.00035 -0.00252 -0.00030 -0.00278 2.17390 A9 2.09150 -0.00035 0.00227 -0.00081 0.00149 2.09299 A10 2.12910 0.00014 0.00119 0.00026 -0.00034 2.12876 A11 2.11627 0.00015 -0.00278 -0.00013 -0.00187 2.11441 A12 1.29312 -0.00030 -0.01014 -0.01527 -0.02592 1.26720 A13 2.03778 -0.00029 0.00166 -0.00013 0.00214 2.03992 A14 2.06695 0.00005 -0.00405 -0.00513 -0.00842 2.05852 A15 1.37161 0.00054 0.00723 0.02177 0.02819 1.39979 A16 1.37145 0.00053 0.00741 0.02171 0.02831 1.39976 A17 2.06698 0.00005 -0.00412 -0.00518 -0.00854 2.05843 A18 1.29350 -0.00030 -0.01012 -0.01521 -0.02583 1.26766 A19 2.03771 -0.00028 0.00163 -0.00012 0.00212 2.03984 A20 2.11635 0.00014 -0.00276 -0.00010 -0.00183 2.11453 A21 2.12909 0.00014 0.00120 0.00024 -0.00036 2.12873 A22 2.09144 -0.00035 0.00222 -0.00078 0.00147 2.09291 A23 2.17677 0.00034 -0.00246 -0.00033 -0.00275 2.17401 A24 2.01382 0.00003 0.00008 0.00126 0.00125 2.01507 A25 1.95290 -0.00030 0.00685 -0.00057 0.00582 1.95872 A26 1.88820 0.00001 -0.00441 -0.00047 -0.00526 1.88293 A27 1.90566 0.00003 0.00135 0.00010 0.00209 1.90775 A28 1.91093 0.00024 -0.00238 0.00152 -0.00004 1.91089 A29 1.92482 0.00002 -0.00118 -0.00028 -0.00206 1.92277 A30 1.87952 0.00000 -0.00048 -0.00031 -0.00086 1.87867 D1 -2.83949 -0.00026 -0.00678 -0.01511 -0.02257 -2.86206 D2 0.35396 -0.00068 -0.00310 -0.01837 -0.02193 0.33203 D3 -0.77477 -0.00007 -0.00980 -0.01464 -0.02500 -0.79977 D4 2.41868 -0.00049 -0.00612 -0.01789 -0.02435 2.39432 D5 1.31875 -0.00011 -0.01235 -0.01466 -0.02784 1.29090 D6 -1.77099 -0.00053 -0.00867 -0.01791 -0.02720 -1.79819 D7 -0.75620 -0.00023 0.00384 -0.00921 -0.00597 -0.76217 D8 1.35031 -0.00011 0.00231 -0.00798 -0.00592 1.34440 D9 -2.89202 -0.00008 0.00002 -0.00855 -0.00873 -2.90075 D10 -2.79715 -0.00025 0.00609 -0.00858 -0.00315 -2.80029 D11 -0.69063 -0.00013 0.00456 -0.00736 -0.00309 -0.69372 D12 1.35023 -0.00010 0.00227 -0.00793 -0.00591 1.34432 D13 1.37956 -0.00038 0.00764 -0.00983 -0.00319 1.37636 D14 -2.79711 -0.00026 0.00611 -0.00860 -0.00314 -2.80025 D15 -0.75625 -0.00023 0.00382 -0.00918 -0.00596 -0.76221 D16 3.10151 0.00035 -0.00902 0.00266 -0.00672 3.09479 D17 -0.03123 0.00008 -0.00039 0.00080 0.00000 -0.03122 D18 1.11308 0.00046 0.00215 0.01723 0.01749 1.13057 D19 0.01392 -0.00010 -0.00511 -0.00078 -0.00604 0.00788 D20 -3.11882 -0.00037 0.00351 -0.00265 0.00069 -3.11813 D21 -1.97450 0.00001 0.00605 0.01378 0.01817 -1.95633 D22 1.36013 0.00009 -0.01004 -0.02258 -0.03220 1.32793 D23 -2.92669 0.00003 -0.00369 -0.01192 -0.01588 -2.94257 D24 -0.86409 0.00006 -0.00965 -0.01850 -0.02740 -0.89149 D25 -0.70231 0.00007 -0.00408 -0.01601 -0.02066 -0.72297 D26 1.29405 0.00001 0.00227 -0.00535 -0.00434 1.28971 D27 -2.92653 0.00003 -0.00369 -0.01193 -0.01586 -2.94240 D28 -2.69883 0.00012 -0.01035 -0.02669 -0.03694 -2.73577 D29 -0.70247 0.00007 -0.00400 -0.01603 -0.02062 -0.72309 D30 1.36014 0.00009 -0.00996 -0.02261 -0.03215 1.32799 D31 -1.97477 0.00001 0.00605 0.01383 0.01823 -1.95653 D32 1.11273 0.00046 0.00213 0.01719 0.01744 1.13017 D33 -3.11912 -0.00036 0.00327 -0.00256 0.00054 -3.11858 D34 -0.03162 0.00009 -0.00065 0.00080 -0.00026 -0.03188 D35 0.01390 -0.00010 -0.00517 -0.00075 -0.00607 0.00783 D36 3.10140 0.00034 -0.00909 0.00260 -0.00686 3.09453 D37 -1.77021 -0.00053 -0.00858 -0.01780 -0.02700 -1.79721 D38 2.41972 -0.00051 -0.00589 -0.01787 -0.02409 2.39563 D39 0.35462 -0.00067 -0.00308 -0.01825 -0.02179 0.33284 D40 1.31944 -0.00011 -0.01228 -0.01464 -0.02775 1.29169 D41 -0.77381 -0.00009 -0.00959 -0.01470 -0.02484 -0.79865 D42 -2.83891 -0.00026 -0.00678 -0.01509 -0.02253 -2.86144 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.097810 0.001800 NO RMS Displacement 0.025939 0.001200 NO Predicted change in Energy=-2.568431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727090 1.096348 0.299362 2 1 0 0.670574 0.972073 1.386377 3 1 0 1.176023 2.078859 0.099709 4 6 0 1.592412 0.015762 -0.303532 5 1 0 1.931891 0.201460 -1.320721 6 6 0 1.899043 -1.132278 0.300597 7 1 0 2.490725 -1.899464 -0.189277 8 1 0 1.552663 -1.347324 1.306691 9 6 0 -1.901227 -1.127968 -0.300402 10 1 0 -1.555312 -1.344071 -1.306428 11 1 0 -2.494593 -1.893781 0.189634 12 6 0 -1.592539 0.019700 0.303343 13 1 0 -1.932071 0.206432 1.320333 14 6 0 -0.724679 1.098265 -0.299428 15 1 0 -1.170780 2.081964 -0.099422 16 1 0 -0.668298 0.974130 -1.386446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095555 0.000000 3 H 1.098513 1.770867 0.000000 4 C 1.509944 2.149444 2.142978 0.000000 5 H 2.208402 3.084339 2.472567 1.088302 0.000000 6 C 2.517985 2.667649 3.297653 1.333038 2.099668 7 H 3.510565 3.747180 4.199882 2.118515 2.450783 8 H 2.769082 2.482747 3.652040 2.110072 3.073408 9 C 3.495047 3.724186 4.462432 3.676091 4.183446 10 H 3.707232 4.191693 4.599333 3.572550 3.814374 11 H 4.396835 4.434366 5.409564 4.537971 5.124935 12 C 2.557317 2.683591 3.456377 3.242257 3.884871 13 H 2.984203 2.713730 3.828335 3.885264 4.680319 14 C 1.570410 2.191939 2.175671 2.557488 2.984068 15 H 2.175403 2.613435 2.355238 3.456311 3.828111 16 H 2.191802 3.079145 2.613542 2.683651 2.713360 6 7 8 9 10 6 C 0.000000 7 H 1.085650 0.000000 8 H 1.085565 1.850065 0.000000 9 C 3.847501 4.460582 3.815786 0.000000 10 H 3.815750 4.234017 4.060531 1.085563 0.000000 11 H 4.460520 4.999700 4.233995 1.085674 1.850036 12 C 3.676711 4.538602 3.573200 1.333018 2.110123 13 H 4.184428 5.125899 3.815457 2.099609 3.073415 14 C 3.495607 4.397423 3.707669 2.518011 2.769296 15 H 4.462642 5.409848 4.599381 3.298122 3.652731 16 H 3.724823 4.435108 4.192231 2.668037 2.483395 11 12 13 14 15 11 H 0.000000 12 C 2.118499 0.000000 13 H 2.450675 1.088310 0.000000 14 C 3.510571 1.509906 2.208344 0.000000 15 H 4.200307 2.143136 2.472425 1.098486 0.000000 16 H 3.747572 2.149545 3.084337 1.095535 1.770936 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 0.736972 1.100560 0.270275 2 1 0 0.723934 0.976174 1.358667 3 1 0 1.176325 2.083661 0.052993 4 6 0 1.579010 0.021120 -0.366681 5 1 0 1.877486 0.207294 -1.396562 6 6 0 1.910937 -1.126541 0.224664 7 1 0 2.483644 -1.892939 -0.288441 8 1 0 1.605162 -1.342071 1.243731 9 6 0 -1.910248 -1.127152 -0.224577 10 1 0 -1.604375 -1.342770 -1.243595 11 1 0 -2.482641 -1.893753 0.288625 12 6 0 -1.579261 0.020895 0.366499 13 1 0 -1.878281 0.207152 1.396215 14 6 0 -0.737485 1.100609 -0.270249 15 1 0 -1.176547 2.083720 -0.052558 16 1 0 -0.724259 0.976585 -1.358660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1410252 2.4508428 1.8700381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6940634916 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= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 -0.003052 -0.000014 Ang= -0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334247792 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 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 0.000726122 0.001514672 -0.000359039 2 1 -0.000652996 -0.000076339 0.000398267 3 1 0.000249411 -0.000288055 0.000216582 4 6 -0.002554727 -0.002480557 0.001247331 5 1 0.000357793 -0.000057157 -0.000698238 6 6 -0.000612930 0.001710445 -0.001580541 7 1 0.000254554 0.000213220 0.000555621 8 1 0.000492837 -0.000546050 0.000489518 9 6 0.000578517 0.001687952 0.001558280 10 1 -0.000472341 -0.000544354 -0.000482937 11 1 -0.000247193 0.000225798 -0.000560405 12 6 0.002535693 -0.002467690 -0.001218024 13 1 -0.000347246 -0.000060555 0.000697837 14 6 -0.000646613 0.001541288 0.000375278 15 1 -0.000292932 -0.000293133 -0.000229685 16 1 0.000632049 -0.000079486 -0.000409843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554727 RMS 0.001027989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216263 RMS 0.000437652 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 22 23 24 25 DE= -3.09D-05 DEPred=-2.57D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 3.0595D+00 5.5361D-01 Trust test= 1.20D+00 RLast= 1.85D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00072 0.00391 0.01079 0.01752 0.02232 Eigenvalues --- 0.02523 0.02988 0.03760 0.03779 0.05055 Eigenvalues --- 0.05403 0.05432 0.05513 0.06170 0.07035 Eigenvalues --- 0.07176 0.07500 0.08873 0.09688 0.10163 Eigenvalues --- 0.10244 0.12888 0.14408 0.15115 0.15998 Eigenvalues --- 0.16121 0.20979 0.21820 0.35929 0.36478 Eigenvalues --- 0.36484 0.36484 0.36501 0.36555 0.36698 Eigenvalues --- 0.36699 0.37536 0.38529 0.39210 0.44519 Eigenvalues --- 0.47446 0.58248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.34820898D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.24644 0.00000 3.49633 -1.79374 -0.45615 Iteration 1 RMS(Cart)= 0.01675776 RMS(Int)= 0.00031206 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00029409 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07030 0.00044 -0.00094 0.00080 -0.00014 2.07016 R2 2.07589 -0.00020 -0.00041 -0.00007 -0.00049 2.07540 R3 2.85338 0.00030 0.00194 -0.00078 0.00095 2.85434 R4 2.96765 -0.00058 0.00330 -0.00360 0.00008 2.96772 R5 2.05659 0.00075 -0.00064 0.00089 0.00025 2.05684 R6 2.51908 -0.00122 -0.00013 -0.00110 -0.00090 2.51817 R7 2.05158 -0.00026 0.00073 -0.00064 0.00009 2.05168 R8 2.05142 0.00041 -0.00100 0.00077 -0.00023 2.05119 R9 7.27072 -0.00102 -0.12463 0.04633 -0.07852 7.19220 R10 2.05142 0.00041 -0.00100 0.00076 -0.00023 2.05118 R11 2.05163 -0.00028 0.00075 -0.00066 0.00009 2.05172 R12 2.51904 -0.00120 -0.00016 -0.00107 -0.00090 2.51814 R13 2.05661 0.00075 -0.00064 0.00088 0.00024 2.05685 R14 2.85331 0.00031 0.00186 -0.00070 0.00095 2.85426 R15 2.07584 -0.00019 -0.00043 -0.00006 -0.00048 2.07536 R16 2.07026 0.00045 -0.00096 0.00082 -0.00014 2.07012 A1 1.87850 -0.00002 0.00031 0.00033 0.00062 1.87912 A2 1.92256 0.00013 0.00267 -0.00084 0.00152 1.92408 A3 1.90792 -0.00007 -0.00203 0.00020 -0.00161 1.90631 A4 1.91060 0.00026 -0.00257 0.00192 -0.00038 1.91023 A5 1.88326 0.00015 0.00480 -0.00074 0.00385 1.88712 A6 1.95888 -0.00044 -0.00292 -0.00081 -0.00380 1.95508 A7 2.01512 -0.00005 -0.00283 0.00170 -0.00134 2.01378 A8 2.17390 0.00055 0.00308 -0.00092 0.00253 2.17643 A9 2.09299 -0.00047 -0.00037 -0.00065 -0.00118 2.09181 A10 2.12876 0.00029 0.00110 0.00058 0.00100 2.12976 A11 2.11441 0.00015 0.00120 -0.00055 0.00118 2.11559 A12 1.26720 -0.00031 0.03517 -0.01849 0.01659 1.28378 A13 2.03992 -0.00043 -0.00215 -0.00003 -0.00212 2.03780 A14 2.05852 0.00027 0.01495 -0.00842 0.00678 2.06530 A15 1.39979 0.00058 -0.04397 0.02580 -0.01858 1.38121 A16 1.39976 0.00056 -0.04398 0.02571 -0.01868 1.38108 A17 2.05843 0.00027 0.01509 -0.00847 0.00687 2.06530 A18 1.26766 -0.00030 0.03503 -0.01840 0.01652 1.28419 A19 2.03984 -0.00043 -0.00217 -0.00002 -0.00212 2.03772 A20 2.11453 0.00014 0.00116 -0.00054 0.00115 2.11568 A21 2.12873 0.00029 0.00115 0.00055 0.00102 2.12975 A22 2.09291 -0.00047 -0.00039 -0.00062 -0.00117 2.09174 A23 2.17401 0.00054 0.00310 -0.00095 0.00252 2.17653 A24 2.01507 -0.00005 -0.00282 0.00170 -0.00133 2.01374 A25 1.95872 -0.00044 -0.00283 -0.00084 -0.00374 1.95498 A26 1.88293 0.00019 0.00462 -0.00054 0.00387 1.88681 A27 1.90775 -0.00006 -0.00206 0.00024 -0.00159 1.90616 A28 1.91089 0.00024 -0.00252 0.00183 -0.00042 1.91047 A29 1.92277 0.00012 0.00270 -0.00091 0.00148 1.92425 A30 1.87867 -0.00003 0.00033 0.00028 0.00059 1.87926 D1 -2.86206 -0.00037 0.03316 -0.01894 0.01395 -2.84810 D2 0.33203 -0.00095 0.03580 -0.02186 0.01375 0.34578 D3 -0.79977 -0.00016 0.03351 -0.01788 0.01539 -0.78437 D4 2.39432 -0.00073 0.03615 -0.02080 0.01519 2.40951 D5 1.29090 -0.00007 0.03598 -0.01803 0.01754 1.30845 D6 -1.79819 -0.00064 0.03863 -0.02095 0.01734 -1.78085 D7 -0.76217 -0.00032 0.01995 -0.01497 0.00478 -0.75739 D8 1.34440 -0.00017 0.01824 -0.01358 0.00453 1.34893 D9 -2.90075 -0.00013 0.02009 -0.01342 0.00653 -2.89422 D10 -2.80029 -0.00034 0.01801 -0.01506 0.00277 -2.79752 D11 -0.69372 -0.00020 0.01631 -0.01366 0.00252 -0.69120 D12 1.34432 -0.00016 0.01815 -0.01350 0.00452 1.34884 D13 1.37636 -0.00050 0.01973 -0.01645 0.00303 1.37939 D14 -2.80025 -0.00035 0.01802 -0.01506 0.00277 -2.79748 D15 -0.76221 -0.00031 0.01987 -0.01490 0.00477 -0.75744 D16 3.09479 0.00063 0.00267 0.00260 0.00514 3.09993 D17 -0.03122 0.00008 -0.00297 0.00312 0.00001 -0.03121 D18 1.13057 0.00051 -0.03373 0.02269 -0.01191 1.11866 D19 0.00788 0.00002 0.00548 -0.00051 0.00493 0.01281 D20 -3.11813 -0.00054 -0.00016 0.00001 -0.00020 -3.11833 D21 -1.95633 -0.00011 -0.03092 0.01957 -0.01213 -1.96846 D22 1.32793 0.00027 0.05326 -0.03059 0.02263 1.35057 D23 -2.94257 0.00009 0.02941 -0.01813 0.01113 -2.93145 D24 -0.89149 0.00027 0.04406 -0.02486 0.01920 -0.87229 D25 -0.72297 0.00009 0.03859 -0.02385 0.01455 -0.70842 D26 1.28971 -0.00009 0.01474 -0.01139 0.00305 1.29275 D27 -2.94240 0.00009 0.02939 -0.01812 0.01112 -2.93128 D28 -2.73577 0.00028 0.06244 -0.03634 0.02602 -2.70975 D29 -0.72309 0.00009 0.03859 -0.02388 0.01451 -0.70857 D30 1.32799 0.00027 0.05324 -0.03062 0.02259 1.35058 D31 -1.95653 -0.00011 -0.03098 0.01957 -0.01218 -1.96872 D32 1.13017 0.00050 -0.03363 0.02261 -0.01189 1.11829 D33 -3.11858 -0.00052 -0.00012 0.00006 -0.00010 -3.11869 D34 -0.03188 0.00009 -0.00277 0.00310 0.00020 -0.03168 D35 0.00783 0.00002 0.00551 -0.00052 0.00495 0.01277 D36 3.09453 0.00063 0.00286 0.00251 0.00524 3.09977 D37 -1.79721 -0.00064 0.03834 -0.02081 0.01720 -1.78001 D38 2.39563 -0.00075 0.03599 -0.02082 0.01501 2.41064 D39 0.33284 -0.00094 0.03556 -0.02173 0.01365 0.34649 D40 1.29169 -0.00007 0.03585 -0.01796 0.01748 1.30918 D41 -0.79865 -0.00018 0.03350 -0.01797 0.01529 -0.78336 D42 -2.86144 -0.00036 0.03307 -0.01888 0.01393 -2.84751 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.061093 0.001800 NO RMS Displacement 0.016751 0.001200 NO Predicted change in Energy=-1.539531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726176 1.101119 0.301700 2 1 0 0.664592 0.973459 1.387972 3 1 0 1.178680 2.082617 0.106595 4 6 0 1.589990 0.019860 -0.303412 5 1 0 1.944073 0.216404 -1.313700 6 6 0 1.880034 -1.138803 0.287429 7 1 0 2.475428 -1.902372 -0.203706 8 1 0 1.520344 -1.366643 1.285874 9 6 0 -1.882276 -1.134526 -0.287243 10 1 0 -1.522983 -1.363455 -1.285580 11 1 0 -2.479428 -1.896690 0.203988 12 6 0 -1.590073 0.023748 0.303253 13 1 0 -1.944183 0.221354 1.313330 14 6 0 -0.723710 1.102977 -0.301742 15 1 0 -1.173460 2.085656 -0.106350 16 1 0 -0.662281 0.975399 -1.388015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095480 0.000000 3 H 1.098254 1.771001 0.000000 4 C 1.510449 2.150928 2.142953 0.000000 5 H 2.208056 3.083705 2.466944 1.088433 0.000000 6 C 2.519691 2.673976 3.301839 1.332561 2.098642 7 H 3.512303 3.752728 4.202139 2.118706 2.450231 8 H 2.772932 2.493755 3.661261 2.110231 3.073007 9 C 3.485539 3.706276 4.458089 3.659166 4.185639 10 H 3.694902 4.170676 4.594839 3.545252 3.810147 11 H 4.390023 4.418646 5.406118 4.526674 5.131851 12 C 2.554553 2.676207 3.455952 3.237415 3.891252 13 H 2.988009 2.716053 3.830506 3.891636 4.692530 14 C 1.570451 2.190729 2.178421 2.554673 2.987831 15 H 2.178173 2.616949 2.361761 3.455865 3.830250 16 H 2.190606 3.076800 2.617045 2.676218 2.715636 6 7 8 9 10 6 C 0.000000 7 H 1.085700 0.000000 8 H 1.085441 1.848794 0.000000 9 C 3.805948 4.425624 3.755849 0.000000 10 H 3.755709 4.177101 3.984248 1.085439 0.000000 11 H 4.425636 4.971603 4.177272 1.085722 1.848767 12 C 3.659702 4.527167 3.545903 1.332541 2.110266 13 H 4.186542 5.132696 3.811225 2.098589 3.073006 14 C 3.485998 4.390469 3.695312 2.519703 2.773096 15 H 4.458254 5.406314 4.594915 3.302229 3.661846 16 H 3.706795 4.419205 4.171175 2.674298 2.494302 11 12 13 14 15 11 H 0.000000 12 C 2.118699 0.000000 13 H 2.450150 1.088438 0.000000 14 C 3.512308 1.510410 2.208001 0.000000 15 H 4.202492 2.143083 2.466805 1.098231 0.000000 16 H 3.753051 2.151005 3.083686 1.095463 1.771056 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 0.734663 1.104822 0.276655 2 1 0 0.710591 0.977051 1.364392 3 1 0 1.178943 2.086904 0.066194 4 6 0 1.578564 0.024687 -0.357851 5 1 0 1.897485 0.221714 -1.379690 6 6 0 1.890212 -1.133621 0.222594 7 1 0 2.469361 -1.896412 -0.288758 8 1 0 1.565322 -1.361951 1.232788 9 6 0 -1.889619 -1.134143 -0.222509 10 1 0 -1.564537 -1.362583 -1.232616 11 1 0 -2.468570 -1.897086 0.288887 12 6 0 -1.578787 0.024486 0.357686 13 1 0 -1.898245 0.221609 1.379345 14 6 0 -0.735096 1.104842 -0.276630 15 1 0 -1.179125 2.086938 -0.065833 16 1 0 -0.710852 0.977375 -1.364381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1108348 2.4806790 1.8803750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9079903944 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= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.001996 0.000010 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334232591 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 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 0.000672627 0.001013831 -0.000246925 2 1 -0.000477395 -0.000104698 0.000414012 3 1 0.000107565 -0.000176401 0.000140386 4 6 -0.002356309 -0.001803604 0.000805862 5 1 0.000363003 -0.000036526 -0.000643686 6 6 -0.000263247 0.001290889 -0.000904998 7 1 0.000053333 0.000220370 0.000314073 8 1 0.000361993 -0.000415158 0.000558357 9 6 0.000235173 0.001266373 0.000884215 10 1 -0.000346158 -0.000413187 -0.000553691 11 1 -0.000045150 0.000232226 -0.000317410 12 6 0.002337906 -0.001790601 -0.000777447 13 1 -0.000354675 -0.000039099 0.000644065 14 6 -0.000601337 0.001043782 0.000260093 15 1 -0.000146983 -0.000181281 -0.000152244 16 1 0.000459655 -0.000106915 -0.000424662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356309 RMS 0.000795149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838861 RMS 0.000350730 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 21 22 23 24 25 26 DE= 1.52D-05 DEPred=-1.54D-05 R=-9.87D-01 Trust test=-9.87D-01 RLast= 1.19D-01 DXMaxT set to 9.10D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00364 0.01075 0.01730 0.02232 Eigenvalues --- 0.02534 0.02979 0.03572 0.03773 0.04796 Eigenvalues --- 0.05069 0.05439 0.05446 0.06194 0.07037 Eigenvalues --- 0.07091 0.07108 0.08369 0.09589 0.09663 Eigenvalues --- 0.10214 0.12862 0.14305 0.15153 0.15986 Eigenvalues --- 0.15999 0.20581 0.21813 0.35688 0.36465 Eigenvalues --- 0.36483 0.36484 0.36500 0.36550 0.36698 Eigenvalues --- 0.36699 0.37303 0.37926 0.39049 0.44490 Eigenvalues --- 0.47446 0.58287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.52485265D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.58951 0.04576 0.00000 4.48437 -2.94061 Iteration 1 RMS(Cart)= 0.00659045 RMS(Int)= 0.00037218 Iteration 2 RMS(Cart)= 0.00002591 RMS(Int)= 0.00037158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07016 0.00045 -0.00088 0.00127 0.00039 2.07055 R2 2.07540 -0.00014 0.00000 0.00003 0.00003 2.07543 R3 2.85434 0.00002 -0.00051 -0.00020 -0.00099 2.85335 R4 2.96772 -0.00052 0.00550 -0.00633 -0.00046 2.96727 R5 2.05684 0.00071 -0.00091 0.00135 0.00044 2.05728 R6 2.51817 -0.00084 0.00196 -0.00237 -0.00004 2.51814 R7 2.05168 -0.00027 0.00062 -0.00079 -0.00017 2.05150 R8 2.05119 0.00048 -0.00054 0.00091 0.00038 2.05156 R9 7.19220 -0.00084 -0.07171 0.07604 0.00413 7.19633 R10 2.05118 0.00048 -0.00053 0.00090 0.00038 2.05156 R11 2.05172 -0.00028 0.00063 -0.00082 -0.00018 2.05153 R12 2.51814 -0.00082 0.00193 -0.00234 -0.00003 2.51811 R13 2.05685 0.00071 -0.00089 0.00133 0.00044 2.05729 R14 2.85426 0.00003 -0.00059 -0.00009 -0.00096 2.85330 R15 2.07536 -0.00013 -0.00002 0.00005 0.00003 2.07539 R16 2.07012 0.00046 -0.00089 0.00129 0.00040 2.07052 A1 1.87912 0.00000 0.00044 -0.00011 0.00029 1.87941 A2 1.92408 0.00006 0.00246 -0.00189 0.00024 1.92432 A3 1.90631 0.00001 -0.00159 0.00081 -0.00046 1.90585 A4 1.91023 0.00027 -0.00118 0.00185 0.00111 1.91133 A5 1.88712 0.00001 0.00000 -0.00005 -0.00026 1.88685 A6 1.95508 -0.00034 -0.00009 -0.00055 -0.00089 1.95419 A7 2.01378 0.00003 -0.00054 0.00198 0.00131 2.01509 A8 2.17643 0.00036 -0.00061 -0.00061 -0.00104 2.17539 A9 2.09181 -0.00037 0.00103 -0.00116 -0.00020 2.09161 A10 2.12976 0.00014 -0.00055 0.00061 -0.00089 2.12887 A11 2.11559 0.00017 0.00013 -0.00077 0.00000 2.11558 A12 1.28378 -0.00031 0.02247 -0.02715 -0.00495 1.27883 A13 2.03780 -0.00031 0.00049 0.00014 0.00089 2.03869 A14 2.06530 0.00010 0.00639 -0.01096 -0.00420 2.06110 A15 1.38121 0.00057 -0.02570 0.03518 0.00902 1.39023 A16 1.38108 0.00056 -0.02560 0.03506 0.00901 1.39009 A17 2.06530 0.00010 0.00642 -0.01102 -0.00424 2.06106 A18 1.28419 -0.00031 0.02238 -0.02703 -0.00492 1.27926 A19 2.03772 -0.00030 0.00047 0.00017 0.00091 2.03863 A20 2.11568 0.00016 0.00012 -0.00077 -0.00001 2.11567 A21 2.12975 0.00014 -0.00053 0.00058 -0.00090 2.12884 A22 2.09174 -0.00036 0.00100 -0.00112 -0.00019 2.09155 A23 2.17653 0.00035 -0.00057 -0.00066 -0.00105 2.17547 A24 2.01374 0.00003 -0.00055 0.00198 0.00132 2.01506 A25 1.95498 -0.00035 -0.00007 -0.00060 -0.00092 1.95407 A26 1.88681 0.00004 -0.00018 0.00021 -0.00018 1.88663 A27 1.90616 0.00003 -0.00161 0.00088 -0.00042 1.90574 A28 1.91047 0.00025 -0.00110 0.00173 0.00107 1.91154 A29 1.92425 0.00005 0.00253 -0.00199 0.00022 1.92447 A30 1.87926 -0.00001 0.00048 -0.00017 0.00027 1.87953 D1 -2.84810 -0.00028 0.02239 -0.02715 -0.00511 -2.85321 D2 0.34578 -0.00076 0.02501 -0.03166 -0.00688 0.33890 D3 -0.78437 -0.00007 0.02365 -0.02729 -0.00393 -0.78830 D4 2.40951 -0.00055 0.02628 -0.03181 -0.00571 2.40381 D5 1.30845 -0.00010 0.02285 -0.02647 -0.00409 1.30436 D6 -1.78085 -0.00058 0.02547 -0.03099 -0.00586 -1.78671 D7 -0.75739 -0.00024 0.01276 -0.01882 -0.00636 -0.76375 D8 1.34893 -0.00012 0.01132 -0.01690 -0.00572 1.34321 D9 -2.89422 -0.00010 0.01089 -0.01651 -0.00573 -2.89994 D10 -2.79752 -0.00026 0.01312 -0.01910 -0.00631 -2.80383 D11 -0.69120 -0.00014 0.01168 -0.01718 -0.00567 -0.69688 D12 1.34884 -0.00011 0.01125 -0.01679 -0.00568 1.34316 D13 1.37939 -0.00038 0.01454 -0.02103 -0.00696 1.37243 D14 -2.79748 -0.00027 0.01310 -0.01911 -0.00633 -2.80380 D15 -0.75744 -0.00024 0.01267 -0.01871 -0.00633 -0.76377 D16 3.09993 0.00043 -0.00261 0.00364 0.00085 3.10077 D17 -0.03121 0.00010 -0.00587 0.00666 0.00059 -0.03062 D18 1.11866 0.00050 -0.02209 0.03165 0.00849 1.12715 D19 0.01281 -0.00008 0.00017 -0.00115 -0.00104 0.01177 D20 -3.11833 -0.00042 -0.00309 0.00186 -0.00130 -3.11963 D21 -1.96846 -0.00002 -0.01931 0.02685 0.00660 -1.96186 D22 1.35057 0.00011 0.02926 -0.04106 -0.01167 1.33890 D23 -2.93145 0.00005 0.01745 -0.02356 -0.00627 -2.93771 D24 -0.87229 0.00006 0.02509 -0.03465 -0.00928 -0.88157 D25 -0.70842 0.00009 0.02160 -0.02995 -0.00866 -0.71708 D26 1.29275 0.00004 0.00979 -0.01245 -0.00326 1.28949 D27 -2.93128 0.00005 0.01743 -0.02355 -0.00628 -2.93755 D28 -2.70975 0.00015 0.03345 -0.04748 -0.01404 -2.72379 D29 -0.70857 0.00010 0.02165 -0.02998 -0.00864 -0.71722 D30 1.35058 0.00011 0.02928 -0.04107 -0.01166 1.33892 D31 -1.96872 -0.00002 -0.01929 0.02685 0.00664 -1.96208 D32 1.11829 0.00049 -0.02200 0.03154 0.00848 1.12676 D33 -3.11869 -0.00041 -0.00312 0.00193 -0.00126 -3.11995 D34 -0.03168 0.00011 -0.00584 0.00661 0.00058 -0.03110 D35 0.01277 -0.00008 0.00019 -0.00116 -0.00104 0.01174 D36 3.09977 0.00043 -0.00253 0.00353 0.00081 3.10058 D37 -1.78001 -0.00058 0.02531 -0.03078 -0.00582 -1.78583 D38 2.41064 -0.00057 0.02627 -0.03182 -0.00572 2.40492 D39 0.34649 -0.00075 0.02487 -0.03147 -0.00683 0.33965 D40 1.30918 -0.00010 0.02274 -0.02637 -0.00409 1.30509 D41 -0.78336 -0.00009 0.02371 -0.02740 -0.00399 -0.78735 D42 -2.84751 -0.00027 0.02230 -0.02706 -0.00510 -2.85261 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.018003 0.001800 NO RMS Displacement 0.006593 0.001200 NO Predicted change in Energy=-4.345124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726744 1.101518 0.300022 2 1 0 0.666954 0.976757 1.386940 3 1 0 1.179650 2.082103 0.101211 4 6 0 1.586407 0.017143 -0.304123 5 1 0 1.935503 0.207015 -1.317669 6 6 0 1.880284 -1.137288 0.293031 7 1 0 2.473074 -1.903451 -0.197006 8 1 0 1.526647 -1.358238 1.295396 9 6 0 -1.882511 -1.132992 -0.292850 10 1 0 -1.529241 -1.355007 -1.295107 11 1 0 -2.477037 -1.897763 0.197298 12 6 0 -1.586508 0.021051 0.303970 13 1 0 -1.935627 0.211966 1.317316 14 6 0 -0.724271 1.103408 -0.300068 15 1 0 -1.174473 2.085158 -0.100980 16 1 0 -0.664672 0.978724 -1.386992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095687 0.000000 3 H 1.098270 1.771369 0.000000 4 C 1.509927 2.150801 2.143316 0.000000 5 H 2.208655 3.084903 2.469917 1.088666 0.000000 6 C 2.518522 2.671702 3.300327 1.332542 2.098702 7 H 3.510918 3.750541 4.200776 2.118097 2.449272 8 H 2.771465 2.489911 3.658201 2.110381 3.073319 9 C 3.486079 3.711133 4.457460 3.654632 4.174099 10 H 3.697083 4.177771 4.593639 3.545717 3.800641 11 H 4.389812 4.422984 5.405546 4.519941 5.118175 12 C 2.553147 2.676618 3.455528 3.230663 3.881862 13 H 2.985701 2.713518 3.831615 3.882235 4.682821 14 C 1.570209 2.190330 2.178023 2.553276 2.985536 15 H 2.177838 2.614061 2.362792 3.455490 3.831410 16 H 2.190236 3.077000 2.614138 2.676677 2.713162 6 7 8 9 10 6 C 0.000000 7 H 1.085607 0.000000 8 H 1.085640 1.849391 0.000000 9 C 3.808136 4.424242 3.767708 0.000000 10 H 3.767551 4.186304 4.006142 1.085638 0.000000 11 H 4.424221 4.965794 4.186454 1.085624 1.849371 12 C 3.655203 4.520497 3.546421 1.332527 2.110418 13 H 4.175024 5.119063 3.801758 2.098659 3.073323 14 C 3.486573 4.390312 3.697545 2.518542 2.771621 15 H 4.457683 5.405814 4.593789 3.300700 3.658762 16 H 3.711708 4.423624 4.178334 2.672007 2.490426 11 12 13 14 15 11 H 0.000000 12 C 2.118081 0.000000 13 H 2.449188 1.088671 0.000000 14 C 3.510924 1.509904 2.208616 0.000000 15 H 4.201107 2.143431 2.469771 1.098249 0.000000 16 H 3.750842 2.150877 3.084887 1.095674 1.771417 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 0.735744 1.105402 0.273372 2 1 0 0.715834 0.980530 1.361739 3 1 0 1.179818 2.086580 0.058235 4 6 0 1.574184 0.022162 -0.361837 5 1 0 1.885800 0.212517 -1.387436 6 6 0 1.891161 -1.131905 0.224102 7 1 0 2.466659 -1.897283 -0.287308 8 1 0 1.574639 -1.353344 1.238692 9 6 0 -1.890517 -1.132476 -0.224025 10 1 0 -1.573783 -1.354003 -1.238528 11 1 0 -2.465761 -1.898033 0.287440 12 6 0 -1.574419 0.021932 0.361680 13 1 0 -1.886560 0.212364 1.387111 14 6 0 -0.736212 1.105425 -0.273348 15 1 0 -1.180118 2.086584 -0.057882 16 1 0 -0.716170 0.980851 -1.361733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1110775 2.4825116 1.8828146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9610315475 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= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000796 -0.000008 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334282211 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0093 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 0.000482524 0.001183355 -0.000246009 2 1 -0.000393083 -0.000092154 0.000296112 3 1 0.000163951 -0.000197219 0.000145515 4 6 -0.002002108 -0.001846246 0.000897309 5 1 0.000228406 -0.000009286 -0.000502025 6 6 -0.000259397 0.001285440 -0.000959262 7 1 0.000073405 0.000103673 0.000378958 8 1 0.000422445 -0.000433294 0.000414447 9 6 0.000233783 0.001268628 0.000943127 10 1 -0.000407655 -0.000431742 -0.000409745 11 1 -0.000067817 0.000112166 -0.000382711 12 6 0.001988615 -0.001835854 -0.000876454 13 1 -0.000221064 -0.000011973 0.000502309 14 6 -0.000426641 0.001199133 0.000257240 15 1 -0.000194211 -0.000200538 -0.000154877 16 1 0.000378848 -0.000094091 -0.000303934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002108 RMS 0.000757742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785373 RMS 0.000323561 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 21 22 23 24 25 26 27 DE= -4.96D-05 DEPred=-4.35D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.5298D+00 1.3408D-01 Trust test= 1.14D+00 RLast= 4.47D-02 DXMaxT set to 9.10D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 1 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00231 0.01045 0.01748 0.02232 Eigenvalues --- 0.02483 0.02847 0.02987 0.03778 0.03798 Eigenvalues --- 0.05069 0.05423 0.05452 0.06192 0.06688 Eigenvalues --- 0.07126 0.07166 0.07952 0.09470 0.09655 Eigenvalues --- 0.10215 0.12859 0.14305 0.15156 0.15999 Eigenvalues --- 0.16173 0.19942 0.21817 0.35415 0.36475 Eigenvalues --- 0.36484 0.36484 0.36500 0.36546 0.36698 Eigenvalues --- 0.36699 0.37169 0.38195 0.39216 0.44478 Eigenvalues --- 0.47446 0.57951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.77218127D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15568920 RMS(Int)= 0.06099207 Iteration 2 RMS(Cart)= 0.05207652 RMS(Int)= 0.03057927 Iteration 3 RMS(Cart)= 0.03202758 RMS(Int)= 0.00960140 Iteration 4 RMS(Cart)= 0.01029855 RMS(Int)= 0.00625888 Iteration 5 RMS(Cart)= 0.00004645 RMS(Int)= 0.00625882 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00625882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07055 0.00032 0.00000 0.00424 0.00424 2.07479 R2 2.07543 -0.00013 0.00000 0.00168 0.00168 2.07711 R3 2.85335 0.00018 0.00000 -0.00942 -0.01183 2.84152 R4 2.96727 -0.00043 0.00000 -0.01140 -0.00786 2.95940 R5 2.05728 0.00054 0.00000 0.00340 0.00340 2.06069 R6 2.51814 -0.00079 0.00000 -0.00311 0.00147 2.51961 R7 2.05150 -0.00020 0.00000 -0.00236 -0.00236 2.04914 R8 2.05156 0.00033 0.00000 0.00403 0.00403 2.05559 R9 7.19633 -0.00069 0.00000 0.73662 0.73412 7.93045 R10 2.05156 0.00033 0.00000 0.00401 0.00401 2.05556 R11 2.05153 -0.00021 0.00000 -0.00242 -0.00242 2.04912 R12 2.51811 -0.00077 0.00000 -0.00309 0.00148 2.51959 R13 2.05729 0.00054 0.00000 0.00337 0.00337 2.06065 R14 2.85330 0.00019 0.00000 -0.00910 -0.01152 2.84179 R15 2.07539 -0.00013 0.00000 0.00171 0.00171 2.07710 R16 2.07052 0.00033 0.00000 0.00430 0.00430 2.07483 A1 1.87941 -0.00001 0.00000 0.00133 0.00080 1.88021 A2 1.92432 0.00000 0.00000 -0.00392 -0.00857 1.91575 A3 1.90585 0.00005 0.00000 -0.00136 0.00342 1.90927 A4 1.91133 0.00025 0.00000 0.00399 0.01130 1.92263 A5 1.88685 0.00007 0.00000 -0.00454 -0.00684 1.88002 A6 1.95419 -0.00034 0.00000 0.00439 0.00000 1.95419 A7 2.01509 -0.00010 0.00000 0.00577 0.00856 2.02365 A8 2.17539 0.00043 0.00000 -0.00182 -0.00817 2.16722 A9 2.09161 -0.00031 0.00000 -0.00276 0.00042 2.09203 A10 2.12887 0.00021 0.00000 0.00299 -0.00981 2.11906 A11 2.11558 0.00015 0.00000 -0.00194 0.00958 2.12517 A12 1.27883 -0.00028 0.00000 -0.21244 -0.21763 1.06120 A13 2.03869 -0.00036 0.00000 -0.00100 0.00027 2.03896 A14 2.06110 0.00009 0.00000 -0.06602 -0.05907 2.00203 A15 1.39023 0.00054 0.00000 0.28128 0.27227 1.66251 A16 1.39009 0.00053 0.00000 0.28097 0.27198 1.66207 A17 2.06106 0.00009 0.00000 -0.06666 -0.05967 2.00139 A18 1.27926 -0.00027 0.00000 -0.21176 -0.21697 1.06229 A19 2.03863 -0.00035 0.00000 -0.00089 0.00048 2.03911 A20 2.11567 0.00014 0.00000 -0.00194 0.00952 2.12519 A21 2.12884 0.00021 0.00000 0.00288 -0.00997 2.11888 A22 2.09155 -0.00031 0.00000 -0.00263 0.00056 2.09211 A23 2.17547 0.00042 0.00000 -0.00201 -0.00833 2.16715 A24 2.01506 -0.00009 0.00000 0.00579 0.00858 2.02363 A25 1.95407 -0.00034 0.00000 0.00410 -0.00037 1.95369 A26 1.88663 0.00009 0.00000 -0.00380 -0.00609 1.88053 A27 1.90574 0.00006 0.00000 -0.00107 0.00375 1.90949 A28 1.91154 0.00023 0.00000 0.00369 0.01102 1.92256 A29 1.92447 -0.00001 0.00000 -0.00418 -0.00881 1.91566 A30 1.87953 -0.00002 0.00000 0.00118 0.00064 1.88017 D1 -2.85321 -0.00025 0.00000 -0.21263 -0.21791 -3.07112 D2 0.33890 -0.00069 0.00000 -0.24000 -0.24323 0.09567 D3 -0.78830 -0.00012 0.00000 -0.21092 -0.21525 -1.00356 D4 2.40381 -0.00055 0.00000 -0.23829 -0.24058 2.16323 D5 1.30436 -0.00008 0.00000 -0.21113 -0.21626 1.08810 D6 -1.78671 -0.00052 0.00000 -0.23850 -0.24158 -2.02830 D7 -0.76375 -0.00026 0.00000 -0.11639 -0.12246 -0.88621 D8 1.34321 -0.00012 0.00000 -0.11179 -0.11304 1.23016 D9 -2.89994 -0.00006 0.00000 -0.11308 -0.11365 -3.01359 D10 -2.80383 -0.00030 0.00000 -0.11471 -0.12145 -2.92528 D11 -0.69688 -0.00016 0.00000 -0.11010 -0.11203 -0.80891 D12 1.34316 -0.00011 0.00000 -0.11140 -0.11264 1.23052 D13 1.37243 -0.00045 0.00000 -0.11938 -0.13095 1.24148 D14 -2.80380 -0.00031 0.00000 -0.11478 -0.12154 -2.92534 D15 -0.76377 -0.00025 0.00000 -0.11607 -0.12214 -0.88591 D16 3.10077 0.00040 0.00000 0.02123 0.01916 3.11993 D17 -0.03062 0.00006 0.00000 0.01481 0.01185 -0.01877 D18 1.12715 0.00046 0.00000 0.21629 0.20040 1.32755 D19 0.01177 -0.00005 0.00000 -0.00749 -0.00730 0.00446 D20 -3.11963 -0.00040 0.00000 -0.01392 -0.01462 -3.13424 D21 -1.96186 0.00001 0.00000 0.18757 0.17393 -1.78792 D22 1.33890 0.00018 0.00000 -0.28566 -0.27915 1.05975 D23 -2.93771 0.00005 0.00000 -0.14829 -0.14348 -3.08119 D24 -0.88157 0.00016 0.00000 -0.23543 -0.21685 -1.09843 D25 -0.71708 0.00007 0.00000 -0.19839 -0.20560 -0.92268 D26 1.28949 -0.00005 0.00000 -0.06101 -0.06993 1.21956 D27 -2.93755 0.00006 0.00000 -0.14815 -0.14331 -3.08086 D28 -2.72379 0.00020 0.00000 -0.33585 -0.34147 -3.06526 D29 -0.71722 0.00007 0.00000 -0.19847 -0.20580 -0.92302 D30 1.33892 0.00018 0.00000 -0.28561 -0.27918 1.05975 D31 -1.96208 0.00000 0.00000 0.18787 0.17421 -1.78787 D32 1.12676 0.00046 0.00000 0.21580 0.19988 1.32665 D33 -3.11995 -0.00039 0.00000 -0.01372 -0.01445 -3.13440 D34 -0.03110 0.00006 0.00000 0.01421 0.01122 -0.01989 D35 0.01174 -0.00005 0.00000 -0.00759 -0.00740 0.00434 D36 3.10058 0.00040 0.00000 0.02034 0.01828 3.11886 D37 -1.78583 -0.00052 0.00000 -0.23738 -0.24050 -2.02633 D38 2.40492 -0.00057 0.00000 -0.23770 -0.23999 2.16493 D39 0.33965 -0.00068 0.00000 -0.23888 -0.24213 0.09752 D40 1.30509 -0.00009 0.00000 -0.21077 -0.21593 1.08916 D41 -0.78735 -0.00014 0.00000 -0.21109 -0.21543 -1.00277 D42 -2.85261 -0.00025 0.00000 -0.21227 -0.21757 -3.07018 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.725072 0.001800 NO RMS Displacement 0.209989 0.001200 NO Predicted change in Energy=-5.665323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732964 1.073483 0.278557 2 1 0 0.705878 1.007223 1.374152 3 1 0 1.193654 2.035379 0.012711 4 6 0 1.545426 -0.062036 -0.279583 5 1 0 1.695898 -0.055325 -1.359598 6 6 0 2.047599 -1.055309 0.454566 7 1 0 2.611347 -1.863492 0.001950 8 1 0 1.910339 -1.096361 1.532864 9 6 0 -2.049373 -1.050446 -0.454483 10 1 0 -1.911746 -1.092061 -1.532697 11 1 0 -2.614432 -1.857584 -0.001667 12 6 0 -1.546120 -0.057643 0.279542 13 1 0 -1.697106 -0.050216 1.359465 14 6 0 -0.730621 1.075886 -0.278596 15 1 0 -1.188796 2.038927 -0.012569 16 1 0 -0.703989 1.009679 -1.374225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.099160 1.774416 0.000000 4 C 1.503669 2.140794 2.146702 0.000000 5 H 2.210204 3.095568 2.550788 1.090468 0.000000 6 C 2.508187 2.626765 3.236790 1.333320 2.101156 7 H 3.497236 3.708741 4.148633 2.112034 2.441583 8 H 2.769065 2.429193 3.554194 2.118479 3.081571 9 C 3.576287 3.894781 4.500868 3.732308 3.979517 10 H 3.868426 4.439450 4.670404 3.818806 3.757643 11 H 4.458110 4.596135 5.445814 4.539344 4.865291 12 C 2.544341 2.720957 3.458078 3.141703 3.632831 13 H 2.887265 2.625400 3.810505 3.633267 4.348081 14 C 1.566048 2.190849 2.169867 2.544653 2.887247 15 H 2.170253 2.564605 2.382587 3.458514 3.810753 16 H 2.191026 3.088901 2.564508 2.721522 2.625624 6 7 8 9 10 6 C 0.000000 7 H 1.084358 0.000000 8 H 1.087774 1.850298 0.000000 9 C 4.196615 4.753072 4.430686 0.000000 10 H 4.430234 4.838245 4.899593 1.087758 0.000000 11 H 4.752507 5.225784 4.838160 1.084345 1.850363 12 C 3.733736 4.541220 3.820583 1.333310 2.118469 13 H 3.981441 4.867606 3.760073 2.101180 3.081576 14 C 3.577433 4.459529 3.869717 2.508253 2.769083 15 H 4.501863 5.447033 4.671513 3.237300 3.554791 16 H 3.896138 4.597871 4.440865 2.626804 2.429219 11 12 13 14 15 11 H 0.000000 12 C 2.111908 0.000000 13 H 2.441464 1.090452 0.000000 14 C 3.497238 1.503810 2.210303 0.000000 15 H 4.149139 2.146769 2.550563 1.099156 0.000000 16 H 3.708761 2.140866 3.095597 1.097951 1.774401 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 0.758491 1.082862 0.192609 2 1 0 0.857500 1.016672 1.284062 3 1 0 1.184176 2.045412 -0.124316 4 6 0 1.503165 -0.051509 -0.455221 5 1 0 1.528603 -0.044682 -1.545371 6 6 0 2.087798 -1.043962 0.216331 7 1 0 2.597037 -1.851354 -0.298088 8 1 0 2.075338 -1.085109 1.303255 9 6 0 -2.086466 -1.045262 -0.216208 10 1 0 -2.073510 -1.086782 -1.303096 11 1 0 -2.594587 -1.853191 0.298446 12 6 0 -1.503721 -0.051640 0.455237 13 1 0 -1.529701 -0.044328 1.545354 14 6 0 -0.759396 1.083040 -0.192780 15 1 0 -1.185418 2.045428 0.124171 16 1 0 -0.858664 1.016762 -1.284224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4362190 2.2697351 1.8171265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9686106841 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= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999604 0.000051 -0.028139 -0.000078 Ang= 3.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.334888504 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0093 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 -0.002523926 0.002965173 -0.000579191 2 1 -0.000381654 0.000617736 -0.000704520 3 1 0.000872785 -0.000421127 -0.000006569 4 6 0.001632248 -0.003689438 0.002438743 5 1 -0.000220085 0.000174207 0.000748000 6 6 -0.000145694 0.001271411 -0.002512006 7 1 0.000693359 -0.000885626 0.000670871 8 1 -0.000006487 0.000020072 -0.001116647 9 6 0.000128922 0.001283518 0.002539057 10 1 0.000017274 0.000006195 0.001112075 11 1 -0.000718883 -0.000892692 -0.000687889 12 6 -0.001577600 -0.003654247 -0.002487817 13 1 0.000219277 0.000171092 -0.000740316 14 6 0.002429308 0.002829814 0.000587666 15 1 -0.000822514 -0.000410311 0.000020969 16 1 0.000403668 0.000614224 0.000717572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689438 RMS 0.001451866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003073711 RMS 0.000767565 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= -6.06D-04 DEPred=-5.67D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.46D+00 DXNew= 1.5298D+00 4.3891D+00 Trust test= 1.07D+00 RLast= 1.46D+00 DXMaxT set to 1.53D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 -1 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00214 0.01076 0.01746 0.02231 Eigenvalues --- 0.02400 0.02798 0.03112 0.03589 0.03597 Eigenvalues --- 0.04225 0.05463 0.05590 0.05717 0.06608 Eigenvalues --- 0.07316 0.08191 0.08924 0.09726 0.10052 Eigenvalues --- 0.10478 0.13018 0.13383 0.14767 0.15998 Eigenvalues --- 0.16207 0.20074 0.21845 0.35439 0.36483 Eigenvalues --- 0.36484 0.36500 0.36512 0.36550 0.36698 Eigenvalues --- 0.36699 0.37309 0.38492 0.41509 0.44566 Eigenvalues --- 0.47448 0.56540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.12412031D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24601 -5.47166 7.90241 -2.67676 0.00000 Iteration 1 RMS(Cart)= 0.02298775 RMS(Int)= 0.00337445 Iteration 2 RMS(Cart)= 0.00026747 RMS(Int)= 0.00336700 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00336700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 -0.00073 -0.00138 0.00082 -0.00056 2.07423 R2 2.07711 0.00000 -0.00104 0.00105 0.00000 2.07711 R3 2.84152 0.00307 0.00480 0.00409 0.01052 2.85204 R4 2.95940 -0.00085 0.00065 -0.00983 -0.01045 2.94895 R5 2.06069 -0.00077 -0.00081 0.00099 0.00018 2.06087 R6 2.51961 -0.00186 -0.00186 -0.00237 -0.00647 2.51314 R7 2.04914 0.00074 0.00058 0.00128 0.00186 2.05100 R8 2.05559 -0.00111 -0.00160 0.00033 -0.00127 2.05432 R9 7.93045 0.00041 -0.05120 0.14122 0.09073 8.02119 R10 2.05556 -0.00110 -0.00160 0.00035 -0.00125 2.05431 R11 2.04912 0.00075 0.00061 0.00126 0.00187 2.05098 R12 2.51959 -0.00186 -0.00191 -0.00227 -0.00642 2.51317 R13 2.06065 -0.00076 -0.00082 0.00102 0.00019 2.06085 R14 2.84179 0.00302 0.00472 0.00403 0.01038 2.85217 R15 2.07710 -0.00001 -0.00105 0.00105 0.00001 2.07711 R16 2.07483 -0.00074 -0.00139 0.00081 -0.00058 2.07424 A1 1.88021 -0.00013 0.00034 -0.00142 -0.00055 1.87966 A2 1.91575 0.00002 0.00069 0.00279 0.00517 1.92091 A3 1.90927 -0.00034 -0.00107 -0.00235 -0.00626 1.90301 A4 1.92263 -0.00017 -0.00402 -0.00468 -0.01294 1.90969 A5 1.88002 0.00067 0.01000 -0.00126 0.00920 1.88922 A6 1.95419 -0.00005 -0.00552 0.00654 0.00520 1.95939 A7 2.02365 -0.00088 -0.00834 -0.00008 -0.00921 2.01445 A8 2.16722 0.00131 0.01020 0.00345 0.01544 2.18267 A9 2.09203 -0.00043 -0.00203 -0.00313 -0.00607 2.08597 A10 2.11906 0.00098 0.00489 0.00026 0.01324 2.13230 A11 2.12517 -0.00070 0.00551 -0.00540 -0.00498 2.12018 A12 1.06120 0.00033 0.01673 -0.04310 -0.02239 1.03881 A13 2.03896 -0.00028 -0.01026 0.00511 -0.00826 2.03070 A14 2.00203 0.00048 0.02556 -0.01480 0.00763 2.00966 A15 1.66251 -0.00054 -0.02990 0.04206 0.01606 1.67857 A16 1.66207 -0.00055 -0.03015 0.04208 0.01582 1.67789 A17 2.00139 0.00050 0.02584 -0.01477 0.00794 2.00933 A18 1.06229 0.00031 0.01659 -0.04308 -0.02251 1.03978 A19 2.03911 -0.00029 -0.01030 0.00509 -0.00839 2.03072 A20 2.12519 -0.00070 0.00545 -0.00534 -0.00497 2.12023 A21 2.11888 0.00099 0.00499 0.00022 0.01336 2.13224 A22 2.09211 -0.00044 -0.00202 -0.00313 -0.00606 2.08605 A23 2.16715 0.00133 0.01019 0.00348 0.01545 2.18259 A24 2.02363 -0.00089 -0.00833 -0.00009 -0.00920 2.01443 A25 1.95369 0.00000 -0.00531 0.00650 0.00541 1.95910 A26 1.88053 0.00061 0.00982 -0.00132 0.00897 1.88950 A27 1.90949 -0.00036 -0.00113 -0.00239 -0.00637 1.90312 A28 1.92256 -0.00015 -0.00397 -0.00465 -0.01288 1.90968 A29 1.91566 0.00001 0.00067 0.00283 0.00518 1.92083 A30 1.88017 -0.00011 0.00032 -0.00135 -0.00049 1.87968 D1 -3.07112 -0.00024 0.01044 -0.02271 -0.00940 -3.08051 D2 0.09567 -0.00033 0.01294 -0.03392 -0.01933 0.07634 D3 -1.00356 -0.00048 0.00879 -0.02559 -0.01478 -1.01834 D4 2.16323 -0.00058 0.01129 -0.03679 -0.02472 2.13851 D5 1.08810 0.00022 0.01511 -0.02606 -0.00857 1.07953 D6 -2.02830 0.00012 0.01762 -0.03726 -0.01850 -2.04680 D7 -0.88621 -0.00059 0.01590 -0.05690 -0.03808 -0.92429 D8 1.23016 -0.00038 0.01421 -0.05953 -0.04476 1.18541 D9 -3.01359 -0.00036 0.01944 -0.06315 -0.04380 -3.05739 D10 -2.92528 -0.00063 0.01051 -0.05325 -0.03916 -2.96444 D11 -0.80891 -0.00042 0.00882 -0.05588 -0.04583 -0.85474 D12 1.23052 -0.00040 0.01406 -0.05950 -0.04488 1.18564 D13 1.24148 -0.00084 0.01227 -0.05065 -0.03243 1.20904 D14 -2.92534 -0.00062 0.01058 -0.05328 -0.03911 -2.96445 D15 -0.88591 -0.00060 0.01582 -0.05690 -0.03815 -0.92406 D16 3.11993 0.00016 0.01406 -0.00186 0.01246 3.13240 D17 -0.01877 -0.00018 -0.00016 0.00944 0.01141 -0.00737 D18 1.32755 -0.00018 -0.02696 0.03831 0.02019 1.34774 D19 0.00446 0.00006 0.01684 -0.01352 0.00218 0.00664 D20 -3.13424 -0.00028 0.00262 -0.00223 0.00112 -3.13312 D21 -1.78792 -0.00027 -0.02417 0.02665 0.00991 -1.77802 D22 1.05975 0.00077 0.05287 -0.06245 -0.01373 1.04602 D23 -3.08119 0.00029 0.02724 -0.03700 -0.01055 -3.09174 D24 -1.09843 0.00133 0.04656 -0.04182 -0.00387 -1.10230 D25 -0.92268 -0.00027 0.03362 -0.05768 -0.02044 -0.94312 D26 1.21956 -0.00074 0.00798 -0.03223 -0.01726 1.20230 D27 -3.08086 0.00030 0.02731 -0.03705 -0.01058 -3.09144 D28 -3.06526 0.00019 0.05903 -0.08318 -0.02382 -3.08908 D29 -0.92302 -0.00028 0.03339 -0.05773 -0.02064 -0.94366 D30 1.05975 0.00076 0.05272 -0.06255 -0.01396 1.04579 D31 -1.78787 -0.00029 -0.02443 0.02667 0.00969 -1.77818 D32 1.32665 -0.00019 -0.02695 0.03827 0.02017 1.34681 D33 -3.13440 -0.00027 0.00278 -0.00217 0.00135 -3.13305 D34 -0.01989 -0.00017 0.00025 0.00942 0.01183 -0.00806 D35 0.00434 0.00007 0.01684 -0.01343 0.00225 0.00659 D36 3.11886 0.00017 0.01431 -0.00183 0.01273 3.13159 D37 -2.02633 0.00010 0.01731 -0.03721 -0.01874 -2.04507 D38 2.16493 -0.00056 0.01104 -0.03667 -0.02484 2.14009 D39 0.09752 -0.00035 0.01269 -0.03391 -0.01957 0.07795 D40 1.08916 0.00020 0.01505 -0.02607 -0.00863 1.08053 D41 -1.00277 -0.00046 0.00878 -0.02553 -0.01472 -1.01750 D42 -3.07018 -0.00025 0.01043 -0.02278 -0.00946 -3.07964 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.071408 0.001800 NO RMS Displacement 0.023030 0.001200 NO Predicted change in Energy=-1.299418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731904 1.075907 0.273636 2 1 0 0.703545 1.032253 1.370036 3 1 0 1.207294 2.025261 -0.010769 4 6 0 1.544111 -0.074398 -0.269419 5 1 0 1.679515 -0.082118 -1.351517 6 6 0 2.070106 -1.051365 0.463714 7 1 0 2.640606 -1.862240 0.022148 8 1 0 1.948126 -1.079390 1.543585 9 6 0 -2.071973 -1.046487 -0.463669 10 1 0 -1.949333 -1.075215 -1.543442 11 1 0 -2.644054 -1.856220 -0.022076 12 6 0 -1.544799 -0.070099 0.269420 13 1 0 -1.680846 -0.077087 1.351433 14 6 0 -0.729514 1.078135 -0.273598 15 1 0 -1.202363 2.028721 0.010919 16 1 0 -0.701405 1.034450 -1.370010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097636 0.000000 3 H 1.099161 1.773824 0.000000 4 C 1.509235 2.149195 2.142176 0.000000 5 H 2.209097 3.098579 2.541977 1.090564 0.000000 6 C 2.520357 2.651484 3.230357 1.329894 2.094532 7 H 3.512705 3.734581 4.143445 2.117473 2.445298 8 H 2.781595 2.457262 3.550171 2.111924 3.073812 9 C 3.593035 3.922644 4.516010 3.749500 3.973908 10 H 3.888204 4.468505 4.682556 3.850834 3.767176 11 H 4.481284 4.635479 5.467989 4.558157 4.858817 12 C 2.548867 2.735249 3.470311 3.135559 3.608848 13 H 2.883124 2.629886 3.823194 3.609365 4.312538 14 C 1.560516 2.181122 2.171946 2.549062 2.882970 15 H 2.172156 2.544136 2.409756 3.470564 3.823231 16 H 2.181207 3.079243 2.544086 2.735541 2.629800 6 7 8 9 10 6 C 0.000000 7 H 1.085343 0.000000 8 H 1.087100 1.845848 0.000000 9 C 4.244629 4.807272 4.493479 0.000000 10 H 4.492786 4.913045 4.971916 1.087095 0.000000 11 H 4.806983 5.284848 4.913540 1.085334 1.845850 12 C 3.750755 4.559663 3.852621 1.329912 2.111960 13 H 3.975789 4.860937 3.769744 2.094592 3.073865 14 C 3.593921 4.482296 3.889322 2.520385 2.781615 15 H 4.516746 5.468831 4.683481 3.230845 3.550834 16 H 3.923575 4.636588 4.469605 2.651454 2.457253 11 12 13 14 15 11 H 0.000000 12 C 2.117441 0.000000 13 H 2.445324 1.090555 0.000000 14 C 3.512715 1.509304 2.209138 0.000000 15 H 4.143950 2.142226 2.541721 1.099159 0.000000 16 H 3.734540 2.149203 3.098559 1.097642 1.773837 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 0.757956 1.086566 0.183688 2 1 0 0.861649 1.043031 1.275547 3 1 0 1.194378 2.036544 -0.155772 4 6 0 1.500618 -0.062680 -0.453083 5 1 0 1.504986 -0.070367 -1.543611 6 6 0 2.112294 -1.038803 0.211487 7 1 0 2.626722 -1.848944 -0.295470 8 1 0 2.121036 -1.066843 1.298190 9 6 0 -2.111226 -1.039857 -0.211304 10 1 0 -2.119222 -1.068569 -1.297990 11 1 0 -2.624942 -1.850325 0.295831 12 6 0 -1.501133 -0.062626 0.453129 13 1 0 -1.506128 -0.069647 1.543650 14 6 0 -0.758644 1.086670 -0.183918 15 1 0 -1.195203 2.036634 0.155394 16 1 0 -0.862464 1.042866 -1.275761 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4564092 2.2430426 1.7990517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6355467775 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= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000022 -0.001928 0.000035 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.335105743 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 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 -0.000130354 0.000365832 0.001256773 2 1 0.000663407 0.000054521 -0.000319418 3 1 -0.000131665 0.000104512 0.000071449 4 6 -0.000489152 -0.000167687 -0.001419939 5 1 -0.000317996 0.000397091 0.000406583 6 6 0.000579618 -0.000880752 0.001740914 7 1 -0.000084207 0.000186354 -0.000221222 8 1 0.000060034 -0.000030847 -0.000226513 9 6 -0.000577023 -0.000862903 -0.001711779 10 1 -0.000054685 -0.000030935 0.000226002 11 1 0.000067584 0.000184886 0.000217448 12 6 0.000517731 -0.000176684 0.001377315 13 1 0.000311807 0.000392824 -0.000404091 14 6 0.000076138 0.000296697 -0.001250824 15 1 0.000159834 0.000107689 -0.000066653 16 1 -0.000651071 0.000059403 0.000323956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740914 RMS 0.000617418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267495 RMS 0.000309486 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 28 29 DE= -2.17D-04 DEPred=-1.30D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.5727D+00 5.5864D-01 Trust test= 1.67D+00 RLast= 1.86D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 ITU= -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00209 0.01013 0.01712 0.02231 Eigenvalues --- 0.02405 0.02743 0.03097 0.03543 0.03555 Eigenvalues --- 0.04112 0.05428 0.05450 0.05675 0.06459 Eigenvalues --- 0.07338 0.08132 0.08993 0.09789 0.10019 Eigenvalues --- 0.10555 0.13066 0.13217 0.14752 0.15999 Eigenvalues --- 0.16116 0.20676 0.21845 0.35504 0.36294 Eigenvalues --- 0.36483 0.36484 0.36500 0.36573 0.36698 Eigenvalues --- 0.36699 0.36756 0.37934 0.39009 0.44566 Eigenvalues --- 0.47448 0.57978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.01983941D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19456 0.36287 -3.90175 3.01273 0.33159 Iteration 1 RMS(Cart)= 0.09914684 RMS(Int)= 0.02667987 Iteration 2 RMS(Cart)= 0.03286780 RMS(Int)= 0.00569736 Iteration 3 RMS(Cart)= 0.00507191 RMS(Int)= 0.00445489 Iteration 4 RMS(Cart)= 0.00001343 RMS(Int)= 0.00445488 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00445488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07423 -0.00034 0.00099 -0.00108 -0.00008 2.07415 R2 2.07711 0.00002 0.00100 0.00027 0.00127 2.07839 R3 2.85204 0.00026 -0.00157 0.00257 0.00039 2.85243 R4 2.94895 0.00044 -0.00492 -0.00160 -0.00256 2.94639 R5 2.06087 -0.00044 0.00038 -0.00142 -0.00104 2.05983 R6 2.51314 0.00127 -0.00002 0.00136 0.00555 2.51869 R7 2.05100 -0.00009 -0.00040 0.00022 -0.00018 2.05083 R8 2.05432 -0.00024 0.00082 -0.00106 -0.00024 2.05409 R9 8.02119 0.00010 0.43908 0.01726 0.45288 8.47407 R10 2.05431 -0.00023 0.00081 -0.00104 -0.00023 2.05408 R11 2.05098 -0.00008 -0.00040 0.00024 -0.00016 2.05083 R12 2.51317 0.00124 -0.00003 0.00132 0.00549 2.51866 R13 2.06085 -0.00044 0.00036 -0.00140 -0.00103 2.05982 R14 2.85217 0.00024 -0.00151 0.00245 0.00032 2.85250 R15 2.07711 0.00001 0.00100 0.00024 0.00125 2.07835 R16 2.07424 -0.00034 0.00099 -0.00109 -0.00010 2.07415 A1 1.87966 -0.00019 -0.00084 -0.00279 -0.00358 1.87608 A2 1.92091 -0.00023 -0.00509 0.00058 -0.00823 1.91268 A3 1.90301 0.00067 0.00275 0.00496 0.01019 1.91320 A4 1.90969 0.00025 0.00020 -0.00124 0.00243 1.91212 A5 1.88922 -0.00011 -0.00242 -0.00061 -0.00570 1.88352 A6 1.95939 -0.00038 0.00524 -0.00100 0.00460 1.96400 A7 2.01445 -0.00039 -0.00096 -0.00202 -0.00268 2.01177 A8 2.18267 -0.00020 0.00109 -0.00058 -0.00032 2.18235 A9 2.08597 0.00059 0.00010 0.00269 0.00310 2.08907 A10 2.13230 -0.00018 -0.00026 -0.00203 -0.00986 2.12244 A11 2.12018 0.00012 0.00398 -0.00134 0.01415 2.13434 A12 1.03881 -0.00003 -0.11461 -0.00936 -0.12355 0.91526 A13 2.03070 0.00006 -0.00373 0.00337 -0.00430 2.02640 A14 2.00966 -0.00029 -0.01964 -0.00247 -0.01767 1.99199 A15 1.67857 0.00027 0.13089 0.00726 0.12858 1.80715 A16 1.67789 0.00027 0.13077 0.00725 0.12846 1.80636 A17 2.00933 -0.00028 -0.01982 -0.00224 -0.01761 1.99172 A18 1.03978 -0.00004 -0.11434 -0.00951 -0.12343 0.91635 A19 2.03072 0.00006 -0.00370 0.00334 -0.00427 2.02645 A20 2.12023 0.00011 0.00397 -0.00132 0.01412 2.13435 A21 2.13224 -0.00017 -0.00028 -0.00203 -0.00986 2.12238 A22 2.08605 0.00058 0.00014 0.00260 0.00304 2.08910 A23 2.18259 -0.00019 0.00106 -0.00049 -0.00025 2.18235 A24 2.01443 -0.00039 -0.00097 -0.00202 -0.00269 2.01174 A25 1.95910 -0.00035 0.00514 -0.00086 0.00461 1.96371 A26 1.88950 -0.00014 -0.00233 -0.00094 -0.00594 1.88356 A27 1.90312 0.00066 0.00279 0.00484 0.01014 1.91326 A28 1.90968 0.00025 0.00021 -0.00111 0.00259 1.91227 A29 1.92083 -0.00024 -0.00512 0.00070 -0.00814 1.91269 A30 1.87968 -0.00018 -0.00085 -0.00274 -0.00355 1.87613 D1 -3.08051 0.00034 -0.11084 0.00408 -0.10990 3.09277 D2 0.07634 0.00020 -0.12088 -0.00270 -0.12560 -0.04926 D3 -1.01834 0.00011 -0.11482 0.00027 -0.11768 -1.13601 D4 2.13851 -0.00002 -0.12487 -0.00650 -0.13338 2.00514 D5 1.07953 -0.00010 -0.11437 -0.00199 -0.12022 0.95931 D6 -2.04680 -0.00023 -0.12441 -0.00876 -0.13592 -2.18272 D7 -0.92429 0.00004 -0.05600 -0.01925 -0.07902 -1.00330 D8 1.18541 0.00005 -0.05410 -0.02181 -0.07690 1.10851 D9 -3.05739 0.00012 -0.05489 -0.02296 -0.07893 -3.13632 D10 -2.96444 -0.00003 -0.05514 -0.01830 -0.07711 -3.04155 D11 -0.85474 -0.00003 -0.05323 -0.02086 -0.07499 -0.92973 D12 1.18564 0.00004 -0.05403 -0.02200 -0.07702 1.10862 D13 1.20904 -0.00003 -0.05702 -0.01570 -0.07918 1.12986 D14 -2.96445 -0.00003 -0.05512 -0.01826 -0.07706 -3.04151 D15 -0.92406 0.00004 -0.05592 -0.01941 -0.07909 -1.00316 D16 3.13240 0.00015 0.00857 0.00550 0.01227 -3.13852 D17 -0.00737 0.00018 0.00684 0.00854 0.01460 0.00723 D18 1.34774 0.00045 0.09119 0.01251 0.09337 1.44111 D19 0.00664 0.00001 -0.00179 -0.00149 -0.00403 0.00262 D20 -3.13312 0.00005 -0.00353 0.00156 -0.00169 -3.13482 D21 -1.77802 0.00031 0.08083 0.00552 0.07707 -1.70094 D22 1.04602 -0.00006 -0.12677 -0.01519 -0.13979 0.90623 D23 -3.09174 0.00006 -0.06476 -0.00763 -0.06680 3.12464 D24 -1.10230 -0.00004 -0.09695 -0.01146 -0.09545 -1.19775 D25 -0.94312 0.00003 -0.09446 -0.01149 -0.11117 -1.05429 D26 1.20230 0.00015 -0.03245 -0.00394 -0.03819 1.16411 D27 -3.09144 0.00006 -0.06464 -0.00777 -0.06684 3.12491 D28 -3.08908 -0.00009 -0.15665 -0.01899 -0.18431 3.00979 D29 -0.94366 0.00003 -0.09464 -0.01143 -0.11133 -1.05498 D30 1.04579 -0.00006 -0.12683 -0.01527 -0.13998 0.90581 D31 -1.77818 0.00031 0.08084 0.00537 0.07693 -1.70125 D32 1.34681 0.00045 0.09093 0.01261 0.09319 1.44000 D33 -3.13305 0.00005 -0.00353 0.00155 -0.00172 -3.13477 D34 -0.00806 0.00019 0.00655 0.00879 0.01455 0.00649 D35 0.00659 0.00001 -0.00186 -0.00143 -0.00404 0.00256 D36 3.13159 0.00016 0.00823 0.00581 0.01223 -3.13937 D37 -2.04507 -0.00025 -0.12394 -0.00902 -0.13573 -2.18080 D38 2.14009 -0.00002 -0.12446 -0.00653 -0.13300 2.00709 D39 0.07795 0.00019 -0.12045 -0.00293 -0.12542 -0.04747 D40 1.08053 -0.00010 -0.11417 -0.00200 -0.12006 0.96047 D41 -1.01750 0.00012 -0.11468 0.00048 -0.11733 -1.13483 D42 -3.07964 0.00034 -0.11068 0.00408 -0.10975 3.09380 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.418373 0.001800 NO RMS Displacement 0.115900 0.001200 NO Predicted change in Energy=-6.157762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733316 1.054679 0.267737 2 1 0 0.724404 1.051925 1.365288 3 1 0 1.213608 1.989429 -0.056605 4 6 0 1.531042 -0.124083 -0.234828 5 1 0 1.560316 -0.238011 -1.318476 6 6 0 2.175641 -0.997482 0.538546 7 1 0 2.736185 -1.825415 0.116542 8 1 0 2.169520 -0.927595 1.623254 9 6 0 -2.177355 -0.992425 -0.538577 10 1 0 -2.170200 -0.923123 -1.623314 11 1 0 -2.739556 -1.819225 -0.116556 12 6 0 -1.531948 -0.119720 0.234882 13 1 0 -1.562280 -0.233031 1.318560 14 6 0 -0.731034 1.056927 -0.267665 15 1 0 -1.208548 1.993029 0.056820 16 1 0 -0.722189 1.054229 -1.365217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097591 0.000000 3 H 1.099834 1.772009 0.000000 4 C 1.509443 2.143369 2.144635 0.000000 5 H 2.207045 3.092777 2.583411 1.090013 0.000000 6 C 2.522897 2.643797 3.193955 1.332832 2.098559 7 H 3.511308 3.726354 4.111113 2.114322 2.441678 8 H 2.798128 2.464428 3.499246 2.122676 3.082277 9 C 3.648668 4.027937 4.541187 3.820797 3.891988 10 H 3.989759 4.605572 4.731564 4.033058 3.805136 11 H 4.524140 4.736917 5.489712 4.596248 4.736428 12 C 2.551806 2.782390 3.474414 3.098799 3.462515 13 H 2.834112 2.623398 3.812606 3.463167 4.087125 14 C 1.559160 2.187432 2.166965 2.552028 2.833964 15 H 2.166985 2.516758 2.424813 3.474561 3.812557 16 H 2.187472 3.090032 2.516818 2.782669 2.623338 6 7 8 9 10 6 C 0.000000 7 H 1.085250 0.000000 8 H 1.086975 1.843196 0.000000 9 C 4.484283 5.026522 4.855208 0.000000 10 H 4.854432 5.283355 5.419723 1.086972 0.000000 11 H 5.026289 5.480703 5.284030 1.085251 1.843227 12 C 3.822159 4.597864 4.034985 1.332818 2.122667 13 H 3.894209 4.738917 3.808095 2.098561 3.082275 14 C 3.649566 4.525164 3.990879 2.522911 2.798139 15 H 4.541801 5.490446 4.732347 3.194686 3.500225 16 H 4.028803 4.737964 4.606579 2.643791 2.464401 11 12 13 14 15 11 H 0.000000 12 C 2.114271 0.000000 13 H 2.441628 1.090008 0.000000 14 C 3.511302 1.509475 2.207051 0.000000 15 H 4.111852 2.144762 2.583110 1.099818 0.000000 16 H 3.726347 2.143405 3.092806 1.097591 1.772027 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 0.764858 1.068987 0.149073 2 1 0 0.928608 1.066483 1.234378 3 1 0 1.186924 2.004298 -0.246767 4 6 0 1.475248 -0.108831 -0.472623 5 1 0 1.333951 -0.222979 -1.547395 6 6 0 2.234594 -0.981189 0.189817 7 1 0 2.722942 -1.808474 -0.315041 8 1 0 2.398983 -0.911051 1.261998 9 6 0 -2.233611 -0.982179 -0.189571 10 1 0 -2.397172 -0.913126 -1.261945 11 1 0 -2.721356 -1.809627 0.315608 12 6 0 -1.475814 -0.108433 0.472783 13 1 0 -1.335249 -0.221526 1.547757 14 6 0 -0.765455 1.069159 -0.149459 15 1 0 -1.187284 2.004703 0.246039 16 1 0 -0.929265 1.066212 -1.234753 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7572706 2.1146961 1.7402040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7578066221 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= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000046 -0.013055 0.000025 Ang= 1.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.335173973 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0094 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 -0.000236962 0.000279528 0.000401733 2 1 -0.000449348 0.000373201 -0.000239767 3 1 0.000225493 -0.000173635 0.000015317 4 6 0.000711330 -0.001147021 0.001070198 5 1 0.000122591 -0.000134142 0.000234831 6 6 -0.000374051 -0.000020798 -0.001583719 7 1 0.000144460 -0.000113003 -0.000046478 8 1 -0.000639531 0.000952001 -0.000386693 9 6 0.000360733 -0.000029068 0.001587158 10 1 0.000643589 0.000946403 0.000385916 11 1 -0.000158146 -0.000107226 0.000039362 12 6 -0.000676461 -0.001133364 -0.001080989 13 1 -0.000126736 -0.000133884 -0.000232358 14 6 0.000226488 0.000242390 -0.000391663 15 1 -0.000227821 -0.000171860 -0.000013474 16 1 0.000454372 0.000370478 0.000240624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587158 RMS 0.000575038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647416 RMS 0.000382149 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 29 30 DE= -6.82D-05 DEPred=-6.16D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-01 DXNew= 2.5727D+00 2.4311D+00 Trust test= 1.11D+00 RLast= 8.10D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00209 0.00997 0.01678 0.02231 Eigenvalues --- 0.02283 0.02648 0.03027 0.03377 0.03519 Eigenvalues --- 0.03526 0.05277 0.05524 0.05598 0.06394 Eigenvalues --- 0.07357 0.08292 0.09235 0.09519 0.09940 Eigenvalues --- 0.11175 0.12930 0.13244 0.14491 0.15930 Eigenvalues --- 0.16000 0.20400 0.21869 0.35428 0.36413 Eigenvalues --- 0.36483 0.36484 0.36500 0.36550 0.36698 Eigenvalues --- 0.36699 0.36920 0.37929 0.39220 0.44723 Eigenvalues --- 0.47449 0.56980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.92492939D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55894 0.59361 -0.10853 1.27203 -1.31606 Iteration 1 RMS(Cart)= 0.03130346 RMS(Int)= 0.00084332 Iteration 2 RMS(Cart)= 0.00037748 RMS(Int)= 0.00079941 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00079941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07415 -0.00024 0.00065 -0.00126 -0.00061 2.07354 R2 2.07839 -0.00005 -0.00045 -0.00009 -0.00054 2.07784 R3 2.85243 0.00070 -0.00039 0.00087 0.00030 2.85273 R4 2.94639 -0.00005 -0.00141 0.00152 0.00023 2.94661 R5 2.05983 -0.00022 0.00122 -0.00164 -0.00043 2.05940 R6 2.51869 -0.00165 -0.00342 0.00005 -0.00312 2.51557 R7 2.05083 0.00018 0.00003 0.00015 0.00018 2.05100 R8 2.05409 -0.00032 0.00058 -0.00118 -0.00060 2.05349 R9 8.47407 -0.00057 -0.14814 -0.01446 -0.16267 8.31140 R10 2.05408 -0.00032 0.00058 -0.00118 -0.00060 2.05348 R11 2.05083 0.00018 0.00000 0.00017 0.00018 2.05100 R12 2.51866 -0.00163 -0.00337 0.00001 -0.00311 2.51555 R13 2.05982 -0.00021 0.00121 -0.00164 -0.00043 2.05939 R14 2.85250 0.00068 -0.00033 0.00081 0.00030 2.85280 R15 2.07835 -0.00005 -0.00043 -0.00011 -0.00054 2.07782 R16 2.07415 -0.00024 0.00067 -0.00128 -0.00061 2.07354 A1 1.87608 -0.00002 0.00191 -0.00090 0.00092 1.87701 A2 1.91268 0.00038 0.00436 0.00040 0.00433 1.91702 A3 1.91320 -0.00034 -0.00590 0.00257 -0.00285 1.91036 A4 1.91212 -0.00020 -0.00109 0.00065 0.00045 1.91257 A5 1.88352 0.00014 0.00327 -0.00047 0.00273 1.88625 A6 1.96400 0.00003 -0.00241 -0.00223 -0.00537 1.95863 A7 2.01177 0.00002 0.00188 -0.00076 0.00170 2.01347 A8 2.18235 0.00038 0.00077 -0.00156 -0.00208 2.18027 A9 2.08907 -0.00040 -0.00253 0.00232 0.00037 2.08943 A10 2.12244 0.00028 0.00477 0.00067 0.00382 2.12626 A11 2.13434 -0.00075 -0.00658 -0.00387 -0.00914 2.12520 A12 0.91526 0.00014 0.03498 -0.00223 0.03182 0.94708 A13 2.02640 0.00047 0.00182 0.00320 0.00533 2.03172 A14 1.99199 0.00027 0.00083 -0.00495 -0.00316 1.98882 A15 1.80715 -0.00068 -0.03040 0.00439 -0.02701 1.78014 A16 1.80636 -0.00068 -0.03042 0.00435 -0.02706 1.77930 A17 1.99172 0.00028 0.00078 -0.00476 -0.00302 1.98870 A18 0.91635 0.00013 0.03497 -0.00234 0.03170 0.94805 A19 2.02645 0.00047 0.00182 0.00319 0.00533 2.03179 A20 2.13435 -0.00075 -0.00657 -0.00387 -0.00914 2.12521 A21 2.12238 0.00028 0.00476 0.00068 0.00381 2.12619 A22 2.08910 -0.00041 -0.00249 0.00226 0.00035 2.08945 A23 2.18235 0.00039 0.00071 -0.00151 -0.00208 2.18027 A24 2.01174 0.00002 0.00189 -0.00075 0.00171 2.01345 A25 1.96371 0.00005 -0.00243 -0.00207 -0.00525 1.95846 A26 1.88356 0.00013 0.00348 -0.00066 0.00275 1.88630 A27 1.91326 -0.00035 -0.00583 0.00247 -0.00288 1.91038 A28 1.91227 -0.00020 -0.00122 0.00072 0.00040 1.91267 A29 1.91269 0.00038 0.00428 0.00045 0.00430 1.91700 A30 1.87613 -0.00002 0.00187 -0.00088 0.00090 1.87703 D1 3.09277 -0.00020 0.03072 -0.00130 0.02886 3.12163 D2 -0.04926 -0.00025 0.03268 0.00106 0.03344 -0.01582 D3 -1.13601 -0.00012 0.03500 -0.00177 0.03281 -1.10320 D4 2.00514 -0.00017 0.03695 0.00059 0.03739 2.04253 D5 0.95931 -0.00006 0.03682 -0.00336 0.03308 0.99239 D6 -2.18272 -0.00010 0.03877 -0.00101 0.03766 -2.14506 D7 -1.00330 -0.00009 0.01528 -0.01320 0.00140 -1.00190 D8 1.10851 -0.00022 0.01458 -0.01404 0.00046 1.10897 D9 -3.13632 -0.00035 0.01559 -0.01412 0.00151 -3.13481 D10 -3.04155 0.00004 0.01438 -0.01326 0.00031 -3.04123 D11 -0.92973 -0.00009 0.01368 -0.01410 -0.00062 -0.93035 D12 1.10862 -0.00023 0.01469 -0.01418 0.00042 1.10905 D13 1.12986 0.00017 0.01505 -0.01236 0.00126 1.13112 D14 -3.04151 0.00004 0.01435 -0.01320 0.00033 -3.04118 D15 -1.00316 -0.00009 0.01535 -0.01329 0.00137 -1.00178 D16 -3.13852 0.00000 -0.00155 -0.00055 -0.00230 -3.14082 D17 0.00723 0.00000 -0.00340 -0.00029 -0.00408 0.00315 D18 1.44111 -0.00024 -0.01810 0.00781 -0.01206 1.42905 D19 0.00262 -0.00005 0.00041 0.00190 0.00247 0.00509 D20 -3.13482 -0.00005 -0.00143 0.00216 0.00069 -3.13413 D21 -1.70094 -0.00029 -0.01614 0.01027 -0.00729 -1.70823 D22 0.90623 -0.00009 0.03191 -0.01350 0.01957 0.92580 D23 3.12464 0.00018 0.01329 -0.00926 0.00482 3.12946 D24 -1.19775 0.00038 0.01974 -0.00573 0.01695 -1.18079 D25 -1.05429 -0.00029 0.02547 -0.01717 0.00731 -1.04698 D26 1.16411 -0.00002 0.00684 -0.01294 -0.00744 1.15668 D27 3.12491 0.00018 0.01330 -0.00940 0.00470 3.12961 D28 3.00979 -0.00056 0.04414 -0.02133 0.02217 3.03196 D29 -1.05498 -0.00029 0.02552 -0.01709 0.00742 -1.04756 D30 0.90581 -0.00009 0.03197 -0.01355 0.01956 0.92537 D31 -1.70125 -0.00030 -0.01605 0.01004 -0.00743 -1.70869 D32 1.44000 -0.00025 -0.01807 0.00786 -0.01198 1.42802 D33 -3.13477 -0.00005 -0.00134 0.00208 0.00069 -3.13408 D34 0.00649 0.00001 -0.00336 -0.00010 -0.00386 0.00263 D35 0.00256 -0.00004 0.00043 0.00188 0.00247 0.00503 D36 -3.13937 0.00001 -0.00158 -0.00030 -0.00208 -3.14145 D37 -2.18080 -0.00011 0.03876 -0.00121 0.03744 -2.14337 D38 2.00709 -0.00017 0.03677 0.00048 0.03711 2.04420 D39 -0.04747 -0.00025 0.03267 0.00086 0.03324 -0.01423 D40 0.96047 -0.00006 0.03675 -0.00331 0.03306 0.99352 D41 -1.13483 -0.00012 0.03477 -0.00162 0.03273 -1.10209 D42 3.09380 -0.00020 0.03067 -0.00123 0.02887 3.12267 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.128277 0.001800 NO RMS Displacement 0.031250 0.001200 NO Predicted change in Energy=-6.163660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734494 1.065141 0.264823 2 1 0 0.726872 1.061615 1.362058 3 1 0 1.215937 1.998690 -0.060298 4 6 0 1.524111 -0.115828 -0.245781 5 1 0 1.573405 -0.210686 -1.330313 6 6 0 2.134952 -1.014130 0.523614 7 1 0 2.691026 -1.845341 0.101904 8 1 0 2.101639 -0.955573 1.608184 9 6 0 -2.136746 -1.009173 -0.523640 10 1 0 -2.102380 -0.951250 -1.608206 11 1 0 -2.694632 -1.839162 -0.101912 12 6 0 -1.524920 -0.111610 0.245818 13 1 0 -1.575289 -0.205819 1.330352 14 6 0 -0.732110 1.067286 -0.264726 15 1 0 -1.210909 2.002149 0.060477 16 1 0 -0.724528 1.063795 -1.361963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097268 0.000000 3 H 1.099547 1.772115 0.000000 4 C 1.509602 2.146417 2.144891 0.000000 5 H 2.208158 3.095840 2.573337 1.089787 0.000000 6 C 2.520243 2.644691 3.203533 1.331181 2.097117 7 H 3.510765 3.727772 4.120530 2.115134 2.443853 8 H 2.785137 2.453489 3.506560 2.115631 3.077117 9 C 3.628838 4.005537 4.527958 3.778511 3.879887 10 H 3.952458 4.569328 4.702062 3.963025 3.759927 11 H 4.508700 4.718517 5.479360 4.559427 4.730437 12 C 2.547558 2.773628 3.472659 3.088410 3.477588 13 H 2.843552 2.628181 3.818993 3.478301 4.122309 14 C 1.559280 2.185197 2.168915 2.547676 2.843253 15 H 2.168947 2.516687 2.429852 3.472744 3.818813 16 H 2.185218 3.086561 2.516697 2.773761 2.627889 6 7 8 9 10 6 C 0.000000 7 H 1.085343 0.000000 8 H 1.086660 1.846062 0.000000 9 C 4.398201 4.939420 4.744623 0.000000 10 H 4.743795 5.167264 5.293293 1.086656 0.000000 11 H 4.939316 5.389517 5.168111 1.085345 1.846097 12 C 3.779732 4.560782 3.964876 1.331171 2.115623 13 H 3.882020 4.732712 3.762861 2.097116 3.077112 14 C 3.629576 4.509510 3.953465 2.520261 2.785151 15 H 4.528490 5.479963 4.702817 3.204126 3.507390 16 H 4.006220 4.719321 4.570212 2.644682 2.453470 11 12 13 14 15 11 H 0.000000 12 C 2.115084 0.000000 13 H 2.443792 1.089783 0.000000 14 C 3.510760 1.509634 2.208171 0.000000 15 H 4.121101 2.144977 2.573029 1.099533 0.000000 16 H 3.727761 2.146430 3.095848 1.097269 1.772120 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 0.764531 1.079019 0.151326 2 1 0 0.921999 1.075716 1.237230 3 1 0 1.190366 2.013130 -0.242508 4 6 0 1.469957 -0.101020 -0.472196 5 1 0 1.355728 -0.196045 -1.551807 6 6 0 2.190745 -0.998355 0.196605 7 1 0 2.678186 -1.828925 -0.303920 8 1 0 2.320827 -0.939611 1.273851 9 6 0 -2.189864 -0.999232 -0.196376 10 1 0 -2.319059 -0.941495 -1.273778 11 1 0 -2.676883 -1.829864 0.304460 12 6 0 -1.470481 -0.100702 0.472316 13 1 0 -1.357063 -0.194747 1.552093 14 6 0 -0.765030 1.079125 -0.151658 15 1 0 -1.190725 2.013427 0.241835 16 1 0 -0.922528 1.075410 -1.237558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6423277 2.1692126 1.7677627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2563214924 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= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000013 0.002338 0.000008 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.335229538 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0093 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 -0.000323188 0.000316927 -0.000065024 2 1 -0.000034916 0.000054474 -0.000094205 3 1 0.000146224 -0.000032203 0.000004849 4 6 0.000210699 -0.000151562 0.000278616 5 1 -0.000026248 0.000071060 0.000054130 6 6 0.000273695 -0.000445005 -0.000386637 7 1 -0.000017323 -0.000042838 0.000126440 8 1 -0.000096525 0.000238252 -0.000044464 9 6 -0.000281390 -0.000449630 0.000392206 10 1 0.000097443 0.000234306 0.000043160 11 1 0.000007106 -0.000039638 -0.000134543 12 6 -0.000180110 -0.000137522 -0.000282785 13 1 0.000024263 0.000070277 -0.000052155 14 6 0.000306302 0.000288815 0.000068272 15 1 -0.000146128 -0.000029955 -0.000002663 16 1 0.000040096 0.000054242 0.000094801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449630 RMS 0.000192857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381969 RMS 0.000099582 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 30 31 DE= -5.56D-05 DEPred=-6.16D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.0886D+00 6.4629D-01 Trust test= 9.01D-01 RLast= 2.15D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00207 0.00996 0.01670 0.02231 Eigenvalues --- 0.02287 0.02677 0.03079 0.03435 0.03478 Eigenvalues --- 0.03656 0.05284 0.05337 0.05618 0.06369 Eigenvalues --- 0.07358 0.07945 0.09232 0.09273 0.09900 Eigenvalues --- 0.10976 0.13002 0.13176 0.14591 0.16000 Eigenvalues --- 0.16063 0.20587 0.21863 0.35394 0.36259 Eigenvalues --- 0.36483 0.36484 0.36500 0.36557 0.36698 Eigenvalues --- 0.36699 0.36736 0.38019 0.39079 0.44636 Eigenvalues --- 0.47449 0.59091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.57263757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13442 -0.05059 0.03602 -0.11593 -0.00392 Iteration 1 RMS(Cart)= 0.01283060 RMS(Int)= 0.00020503 Iteration 2 RMS(Cart)= 0.00009247 RMS(Int)= 0.00019096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07354 -0.00009 -0.00014 -0.00008 -0.00022 2.07332 R2 2.07784 0.00004 0.00004 0.00013 0.00017 2.07801 R3 2.85273 0.00038 0.00129 0.00005 0.00134 2.85407 R4 2.94661 -0.00002 -0.00147 0.00066 -0.00069 2.94592 R5 2.05940 -0.00006 -0.00011 0.00005 -0.00006 2.05934 R6 2.51557 0.00001 -0.00072 0.00069 0.00008 2.51565 R7 2.05100 -0.00003 0.00022 -0.00034 -0.00012 2.05088 R8 2.05349 -0.00003 -0.00024 0.00028 0.00004 2.05353 R9 8.31140 0.00010 0.02985 0.01335 0.04309 8.35448 R10 2.05348 -0.00003 -0.00023 0.00028 0.00005 2.05353 R11 2.05100 -0.00003 0.00023 -0.00035 -0.00012 2.05088 R12 2.51555 0.00002 -0.00072 0.00071 0.00010 2.51565 R13 2.05939 -0.00006 -0.00011 0.00005 -0.00006 2.05934 R14 2.85280 0.00037 0.00127 0.00002 0.00129 2.85408 R15 2.07782 0.00004 0.00004 0.00014 0.00018 2.07799 R16 2.07354 -0.00009 -0.00014 -0.00008 -0.00022 2.07332 A1 1.87701 -0.00002 -0.00024 0.00006 -0.00017 1.87684 A2 1.91702 0.00003 0.00048 -0.00021 0.00011 1.91713 A3 1.91036 -0.00006 -0.00027 -0.00001 -0.00022 1.91014 A4 1.91257 -0.00007 -0.00124 -0.00001 -0.00116 1.91141 A5 1.88625 0.00014 0.00097 -0.00018 0.00068 1.88693 A6 1.95863 -0.00002 0.00029 0.00034 0.00073 1.95935 A7 2.01347 -0.00015 -0.00107 -0.00033 -0.00132 2.01215 A8 2.18027 0.00016 0.00151 -0.00011 0.00123 2.18150 A9 2.08943 -0.00001 -0.00042 0.00043 0.00009 2.08952 A10 2.12626 0.00015 0.00124 0.00114 0.00205 2.12831 A11 2.12520 -0.00022 -0.00060 -0.00245 -0.00250 2.12270 A12 0.94708 0.00009 -0.00962 -0.00285 -0.01242 0.93466 A13 2.03172 0.00007 -0.00063 0.00131 0.00045 2.03218 A14 1.98882 0.00003 -0.00122 -0.00068 -0.00165 1.98717 A15 1.78014 -0.00014 0.01014 0.00305 0.01276 1.79290 A16 1.77930 -0.00014 0.01009 0.00304 0.01271 1.79201 A17 1.98870 0.00004 -0.00116 -0.00058 -0.00149 1.98722 A18 0.94805 0.00009 -0.00964 -0.00291 -0.01250 0.93555 A19 2.03179 0.00006 -0.00064 0.00129 0.00041 2.03220 A20 2.12521 -0.00022 -0.00060 -0.00244 -0.00249 2.12272 A21 2.12619 0.00016 0.00125 0.00115 0.00208 2.12826 A22 2.08945 -0.00001 -0.00042 0.00043 0.00008 2.08953 A23 2.18027 0.00016 0.00152 -0.00012 0.00123 2.18149 A24 2.01345 -0.00015 -0.00106 -0.00031 -0.00130 2.01215 A25 1.95846 -0.00001 0.00033 0.00036 0.00079 1.95925 A26 1.88630 0.00013 0.00092 -0.00014 0.00067 1.88698 A27 1.91038 -0.00006 -0.00029 -0.00003 -0.00026 1.91012 A28 1.91267 -0.00007 -0.00123 -0.00006 -0.00120 1.91147 A29 1.91700 0.00003 0.00048 -0.00020 0.00013 1.91712 A30 1.87703 -0.00002 -0.00023 0.00006 -0.00016 1.87687 D1 3.12163 -0.00001 -0.00731 -0.00398 -0.01138 3.11024 D2 -0.01582 0.00000 -0.00930 -0.00292 -0.01229 -0.02811 D3 -1.10320 -0.00006 -0.00807 -0.00404 -0.01221 -1.11542 D4 2.04253 -0.00005 -0.01006 -0.00298 -0.01312 2.02942 D5 0.99239 0.00005 -0.00751 -0.00405 -0.01168 0.98071 D6 -2.14506 0.00006 -0.00950 -0.00299 -0.01258 -2.15764 D7 -1.00190 -0.00003 -0.01148 -0.00130 -0.01291 -1.01481 D8 1.10897 -0.00003 -0.01219 -0.00124 -0.01346 1.09551 D9 -3.13481 -0.00001 -0.01211 -0.00126 -0.01342 3.13496 D10 -3.04123 -0.00005 -0.01159 -0.00126 -0.01297 -3.05420 D11 -0.93035 -0.00005 -0.01230 -0.00120 -0.01352 -0.94388 D12 1.10905 -0.00003 -0.01222 -0.00123 -0.01348 1.09557 D13 1.13112 -0.00005 -0.01087 -0.00134 -0.01243 1.11869 D14 -3.04118 -0.00005 -0.01158 -0.00129 -0.01298 -3.05416 D15 -1.00178 -0.00003 -0.01150 -0.00131 -0.01294 -1.01472 D16 -3.14082 -0.00001 0.00229 -0.00147 0.00070 -3.14011 D17 0.00315 -0.00005 0.00209 -0.00262 -0.00053 0.00262 D18 1.42905 0.00000 0.00941 0.00166 0.01081 1.43986 D19 0.00509 -0.00001 0.00023 -0.00037 -0.00023 0.00486 D20 -3.13413 -0.00005 0.00003 -0.00152 -0.00147 -3.13560 D21 -1.70823 0.00000 0.00735 0.00277 0.00987 -1.69836 D22 0.92580 0.00007 -0.01183 -0.00689 -0.01863 0.90717 D23 3.12946 0.00007 -0.00678 -0.00348 -0.00994 3.11951 D24 -1.18079 0.00026 -0.00704 -0.00222 -0.00860 -1.18939 D25 -1.04698 -0.00012 -0.01159 -0.00821 -0.02006 -1.06704 D26 1.15668 -0.00012 -0.00654 -0.00480 -0.01137 1.14530 D27 3.12961 0.00007 -0.00680 -0.00354 -0.01003 3.11958 D28 3.03196 -0.00013 -0.01667 -0.01159 -0.02874 3.00323 D29 -1.04756 -0.00012 -0.01162 -0.00818 -0.02005 -1.06762 D30 0.92537 0.00007 -0.01187 -0.00692 -0.01871 0.90666 D31 -1.70869 0.00000 0.00729 0.00266 0.00971 -1.69897 D32 1.42802 0.00000 0.00940 0.00172 0.01085 1.43887 D33 -3.13408 -0.00005 0.00005 -0.00156 -0.00149 -3.13557 D34 0.00263 -0.00005 0.00216 -0.00251 -0.00035 0.00228 D35 0.00503 0.00000 0.00024 -0.00037 -0.00022 0.00481 D36 -3.14145 0.00000 0.00234 -0.00131 0.00092 -3.14053 D37 -2.14337 0.00005 -0.00954 -0.00310 -0.01273 -2.15610 D38 2.04420 -0.00006 -0.01008 -0.00312 -0.01328 2.03092 D39 -0.01423 -0.00001 -0.00934 -0.00304 -0.01244 -0.02667 D40 0.99352 0.00005 -0.00750 -0.00401 -0.01164 0.98189 D41 -1.10209 -0.00006 -0.00805 -0.00403 -0.01218 -1.11427 D42 3.12267 -0.00001 -0.00731 -0.00395 -0.01134 3.11132 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.041343 0.001800 NO RMS Displacement 0.012833 0.001200 NO Predicted change in Energy=-5.474498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734863 1.063796 0.263318 2 1 0 0.729185 1.067220 1.360451 3 1 0 1.218416 1.994033 -0.068395 4 6 0 1.522278 -0.121986 -0.241597 5 1 0 1.559350 -0.228755 -1.325475 6 6 0 2.144942 -1.009677 0.530708 7 1 0 2.699203 -1.844530 0.113996 8 1 0 2.123517 -0.936074 1.614684 9 6 0 -2.146740 -1.004707 -0.530747 10 1 0 -2.124171 -0.931749 -1.614740 11 1 0 -2.702975 -1.838258 -0.114058 12 6 0 -1.523031 -0.117835 0.241655 13 1 0 -1.561291 -0.223946 1.325555 14 6 0 -0.732445 1.065867 -0.263198 15 1 0 -1.213439 1.997401 0.068565 16 1 0 -0.726742 1.069308 -1.360331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097152 0.000000 3 H 1.099635 1.771984 0.000000 4 C 1.510311 2.147036 2.144730 0.000000 5 H 2.207879 3.095630 2.576290 1.089755 0.000000 6 C 2.521728 2.646950 3.199945 1.331225 2.097183 7 H 3.512732 3.730001 4.118320 2.116307 2.445827 8 H 2.784605 2.453972 3.498212 2.114239 3.076218 9 C 3.634953 4.017519 4.531058 3.784772 3.868954 10 H 3.960225 4.581406 4.703644 3.979677 3.761144 11 H 4.514761 4.732410 5.483233 4.562305 4.714388 12 C 2.548491 2.780024 3.474428 3.083416 3.459664 13 H 2.838829 2.629564 3.819593 3.460456 4.094678 14 C 1.558916 2.184628 2.169170 2.548576 2.838451 15 H 2.169200 2.511572 2.435711 3.474500 3.819356 16 H 2.184618 3.085836 2.511544 2.780079 2.629144 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.086683 1.846286 0.000000 9 C 4.421001 4.960258 4.779401 0.000000 10 H 4.778530 5.204481 5.335920 1.086680 0.000000 11 H 4.960300 5.406993 5.205527 1.085281 1.846299 12 C 3.785890 4.563445 3.981461 1.331225 2.114244 13 H 3.871087 4.716564 3.764110 2.097188 3.076224 14 C 3.635592 4.515406 3.961152 2.521724 2.784607 15 H 4.531536 5.483727 4.704363 3.200449 3.498981 16 H 4.018056 4.732989 4.582166 2.646912 2.453928 11 12 13 14 15 11 H 0.000000 12 C 2.116284 0.000000 13 H 2.445799 1.089753 0.000000 14 C 3.512717 1.510316 2.207881 0.000000 15 H 4.118780 2.144768 2.575928 1.099626 0.000000 16 H 3.729965 2.147032 3.095636 1.097153 1.771998 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 0.765239 1.078332 0.146941 2 1 0 0.928614 1.081991 1.231855 3 1 0 1.190714 2.009116 -0.255313 4 6 0 1.467030 -0.106549 -0.473209 5 1 0 1.336850 -0.213509 -1.549861 6 6 0 2.202377 -0.993269 0.193989 7 1 0 2.686924 -1.827501 -0.303106 8 1 0 2.348075 -0.919454 1.268327 9 6 0 -2.201588 -0.994046 -0.193755 10 1 0 -2.346349 -0.921299 -1.268290 11 1 0 -2.685916 -1.828219 0.303655 12 6 0 -1.467506 -0.106203 0.473342 13 1 0 -1.338218 -0.212124 1.550202 14 6 0 -0.765660 1.078402 -0.147284 15 1 0 -1.191026 2.009390 0.254589 16 1 0 -0.929019 1.081608 -1.232203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6690482 2.1577667 1.7616489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1622594986 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= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 -0.001321 0.000012 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.335235728 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0093 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 -0.000097995 0.000066731 0.000016892 2 1 0.000037164 0.000011284 -0.000002134 3 1 0.000020795 -0.000005383 0.000027755 4 6 0.000035538 -0.000100678 -0.000031002 5 1 -0.000009923 0.000018348 0.000008815 6 6 0.000078866 -0.000047724 -0.000054189 7 1 -0.000043584 0.000023315 0.000018200 8 1 -0.000047454 0.000040972 0.000013596 9 6 -0.000081197 -0.000049377 0.000061805 10 1 0.000047885 0.000040734 -0.000014488 11 1 0.000037564 0.000025282 -0.000022049 12 6 -0.000024275 -0.000100961 0.000025542 13 1 0.000009808 0.000017098 -0.000008345 14 6 0.000091249 0.000052208 -0.000014490 15 1 -0.000019352 -0.000003713 -0.000028050 16 1 -0.000035089 0.000011864 0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100961 RMS 0.000044144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077565 RMS 0.000020110 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 30 31 32 DE= -6.19D-06 DEPred=-5.47D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 4.0886D+00 2.8537D-01 Trust test= 1.13D+00 RLast= 9.51D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00200 0.00993 0.01651 0.02231 Eigenvalues --- 0.02382 0.02624 0.03068 0.03412 0.03421 Eigenvalues --- 0.03601 0.05313 0.05440 0.05614 0.06271 Eigenvalues --- 0.07372 0.07964 0.09271 0.09735 0.09911 Eigenvalues --- 0.11057 0.12983 0.13196 0.14573 0.15985 Eigenvalues --- 0.16000 0.20715 0.21866 0.35225 0.35674 Eigenvalues --- 0.36483 0.36484 0.36500 0.36524 0.36698 Eigenvalues --- 0.36699 0.36725 0.38222 0.38971 0.44648 Eigenvalues --- 0.47448 0.59120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.30036402D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03845 0.05825 -0.07071 -0.02681 0.00081 Iteration 1 RMS(Cart)= 0.00190148 RMS(Int)= 0.00003153 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00003151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 0.00000 -0.00007 0.00008 0.00001 2.07333 R2 2.07801 0.00000 -0.00001 0.00000 -0.00001 2.07800 R3 2.85407 0.00008 0.00008 0.00034 0.00042 2.85449 R4 2.94592 0.00000 -0.00006 -0.00034 -0.00038 2.94554 R5 2.05934 -0.00001 -0.00007 0.00008 0.00001 2.05934 R6 2.51565 -0.00001 -0.00015 0.00011 -0.00002 2.51564 R7 2.05088 -0.00005 0.00001 -0.00019 -0.00019 2.05070 R8 2.05353 0.00002 -0.00006 0.00015 0.00009 2.05362 R9 8.35448 -0.00003 -0.00238 -0.00317 -0.00556 8.34892 R10 2.05353 0.00002 -0.00006 0.00015 0.00009 2.05362 R11 2.05088 -0.00005 0.00001 -0.00019 -0.00019 2.05070 R12 2.51565 -0.00001 -0.00015 0.00011 -0.00001 2.51564 R13 2.05934 -0.00001 -0.00007 0.00008 0.00001 2.05934 R14 2.85408 0.00007 0.00008 0.00033 0.00040 2.85448 R15 2.07799 0.00000 -0.00001 0.00001 -0.00001 2.07798 R16 2.07332 0.00000 -0.00007 0.00008 0.00001 2.07333 A1 1.87684 -0.00002 -0.00001 -0.00026 -0.00027 1.87657 A2 1.91713 -0.00001 0.00021 -0.00049 -0.00030 1.91683 A3 1.91014 0.00003 -0.00001 0.00032 0.00032 1.91045 A4 1.91141 -0.00001 0.00007 -0.00007 0.00002 1.91143 A5 1.88693 0.00002 0.00013 0.00047 0.00059 1.88752 A6 1.95935 -0.00002 -0.00038 0.00003 -0.00035 1.95900 A7 2.01215 -0.00002 0.00005 -0.00008 -0.00003 2.01213 A8 2.18150 0.00000 -0.00017 -0.00021 -0.00038 2.18112 A9 2.08952 0.00002 0.00012 0.00029 0.00041 2.08993 A10 2.12831 0.00000 0.00018 0.00015 0.00027 2.12858 A11 2.12270 -0.00003 -0.00061 -0.00014 -0.00066 2.12205 A12 0.93466 0.00001 -0.00059 0.00061 0.00001 0.93467 A13 2.03218 0.00003 0.00043 -0.00001 0.00038 2.03256 A14 1.98717 -0.00001 -0.00084 -0.00040 -0.00120 1.98596 A15 1.79290 -0.00003 0.00121 -0.00094 0.00020 1.79310 A16 1.79201 -0.00003 0.00120 -0.00093 0.00020 1.79221 A17 1.98722 -0.00001 -0.00081 -0.00033 -0.00111 1.98610 A18 0.93555 0.00001 -0.00061 0.00055 -0.00006 0.93549 A19 2.03220 0.00003 0.00043 -0.00002 0.00037 2.03257 A20 2.12272 -0.00003 -0.00061 -0.00015 -0.00067 2.12205 A21 2.12826 0.00000 0.00018 0.00017 0.00029 2.12856 A22 2.08953 0.00002 0.00012 0.00028 0.00041 2.08994 A23 2.18149 0.00000 -0.00017 -0.00021 -0.00039 2.18110 A24 2.01215 -0.00002 0.00005 -0.00007 -0.00002 2.01214 A25 1.95925 -0.00001 -0.00036 0.00005 -0.00031 1.95894 A26 1.88698 0.00002 0.00013 0.00045 0.00057 1.88754 A27 1.91012 0.00003 -0.00002 0.00031 0.00030 1.91043 A28 1.91147 -0.00001 0.00007 -0.00007 0.00002 1.91149 A29 1.91712 -0.00001 0.00020 -0.00048 -0.00029 1.91683 A30 1.87687 -0.00002 -0.00001 -0.00026 -0.00027 1.87660 D1 3.11024 0.00002 -0.00050 0.00111 0.00059 3.11083 D2 -0.02811 0.00002 -0.00049 0.00110 0.00060 -0.02750 D3 -1.11542 -0.00001 -0.00034 0.00046 0.00010 -1.11532 D4 2.02942 -0.00002 -0.00034 0.00046 0.00011 2.02953 D5 0.98071 0.00000 -0.00037 0.00103 0.00064 0.98135 D6 -2.15764 0.00000 -0.00036 0.00103 0.00065 -2.15699 D7 -1.01481 0.00000 -0.00238 -0.00011 -0.00251 -1.01733 D8 1.09551 0.00000 -0.00244 0.00014 -0.00230 1.09321 D9 3.13496 0.00000 -0.00239 0.00025 -0.00214 3.13281 D10 -3.05420 0.00000 -0.00244 -0.00024 -0.00270 -3.05690 D11 -0.94388 0.00000 -0.00249 0.00001 -0.00249 -0.94637 D12 1.09557 0.00000 -0.00244 0.00012 -0.00233 1.09324 D13 1.11869 0.00000 -0.00239 -0.00049 -0.00291 1.11578 D14 -3.05416 0.00000 -0.00244 -0.00024 -0.00270 -3.05686 D15 -1.01472 0.00000 -0.00239 -0.00013 -0.00254 -1.01726 D16 -3.14011 0.00000 0.00011 -0.00056 -0.00045 -3.14057 D17 0.00262 0.00002 -0.00004 0.00055 0.00051 0.00313 D18 1.43986 0.00000 0.00166 -0.00024 0.00135 1.44121 D19 0.00486 -0.00001 0.00012 -0.00056 -0.00044 0.00442 D20 -3.13560 0.00001 -0.00003 0.00055 0.00052 -3.13507 D21 -1.69836 0.00000 0.00167 -0.00025 0.00136 -1.69699 D22 0.90717 -0.00001 -0.00245 0.00014 -0.00229 0.90488 D23 3.11951 -0.00001 -0.00164 -0.00076 -0.00236 3.11715 D24 -1.18939 0.00000 -0.00117 -0.00025 -0.00132 -1.19071 D25 -1.06704 -0.00002 -0.00294 -0.00040 -0.00338 -1.07042 D26 1.14530 -0.00001 -0.00214 -0.00130 -0.00345 1.14186 D27 3.11958 -0.00001 -0.00166 -0.00079 -0.00241 3.11718 D28 3.00323 -0.00002 -0.00373 0.00054 -0.00326 2.99996 D29 -1.06762 -0.00002 -0.00293 -0.00036 -0.00333 -1.07095 D30 0.90666 -0.00001 -0.00246 0.00015 -0.00229 0.90437 D31 -1.69897 0.00000 0.00165 -0.00027 0.00132 -1.69766 D32 1.43887 0.00000 0.00166 -0.00019 0.00140 1.44028 D33 -3.13557 0.00001 -0.00004 0.00055 0.00052 -3.13505 D34 0.00228 0.00002 -0.00002 0.00062 0.00061 0.00288 D35 0.00481 -0.00001 0.00012 -0.00053 -0.00041 0.00440 D36 -3.14053 0.00000 0.00014 -0.00046 -0.00032 -3.14086 D37 -2.15610 -0.00001 -0.00038 0.00092 0.00052 -2.15558 D38 2.03092 -0.00002 -0.00036 0.00037 0.00000 2.03092 D39 -0.02667 0.00001 -0.00051 0.00101 0.00049 -0.02618 D40 0.98189 0.00000 -0.00036 0.00100 0.00061 0.98250 D41 -1.11427 -0.00001 -0.00034 0.00044 0.00008 -1.11419 D42 3.11132 0.00002 -0.00049 0.00109 0.00058 3.11190 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005618 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-4.070318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735058 1.064579 0.262511 2 1 0 0.730890 1.069111 1.359653 3 1 0 1.219171 1.994046 -0.070521 4 6 0 1.521084 -0.122606 -0.241932 5 1 0 1.557233 -0.230418 -1.325741 6 6 0 2.143302 -1.009905 0.531169 7 1 0 2.696230 -1.846057 0.115548 8 1 0 2.121717 -0.934583 1.615070 9 6 0 -2.145121 -1.004949 -0.531201 10 1 0 -2.122386 -0.930259 -1.615122 11 1 0 -2.700111 -1.839755 -0.115622 12 6 0 -1.521789 -0.118517 0.241996 13 1 0 -1.559135 -0.225679 1.325828 14 6 0 -0.732615 1.066597 -0.262389 15 1 0 -1.214203 1.997355 0.070675 16 1 0 -0.728403 1.071146 -1.359532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097159 0.000000 3 H 1.099630 1.771813 0.000000 4 C 1.510532 2.147013 2.144936 0.000000 5 H 2.208061 3.095635 2.576452 1.089758 0.000000 6 C 2.521668 2.646431 3.199964 1.331217 2.097425 7 H 3.512776 3.729418 4.118582 2.116376 2.446410 8 H 2.783683 2.452433 3.497524 2.113889 3.076177 9 C 3.634330 4.018519 4.530415 3.781966 3.865051 10 H 3.958519 4.581261 4.701421 3.976535 3.756743 11 H 4.514258 4.733889 5.482776 4.558842 4.709494 12 C 2.548233 2.781039 3.474687 3.081116 3.456978 13 H 2.838790 2.630939 3.820465 3.457780 4.091772 14 C 1.558713 2.184690 2.169434 2.548290 2.838375 15 H 2.169445 2.511272 2.437469 3.474730 3.820185 16 H 2.184670 3.086018 2.511242 2.781055 2.630465 6 7 8 9 10 6 C 0.000000 7 H 1.085182 0.000000 8 H 1.086730 1.846461 0.000000 9 C 4.418057 4.956251 4.776751 0.000000 10 H 4.775877 5.201247 5.333534 1.086729 0.000000 11 H 4.956374 5.401293 5.202371 1.085182 1.846470 12 C 3.782999 4.559831 3.978245 1.331217 2.113890 13 H 3.867109 4.711532 3.759638 2.097428 3.076179 14 C 3.634899 4.514795 3.959393 2.521654 2.783664 15 H 4.530839 5.483185 4.702104 3.200422 3.498233 16 H 4.018982 4.734348 4.581964 2.646393 2.452374 11 12 13 14 15 11 H 0.000000 12 C 2.116363 0.000000 13 H 2.446395 1.089757 0.000000 14 C 3.512757 1.510528 2.208064 0.000000 15 H 4.118986 2.144966 2.576096 1.099622 0.000000 16 H 3.729382 2.147010 3.095647 1.097161 1.771823 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 0.765354 1.079128 0.145939 2 1 0 0.930482 1.083884 1.230590 3 1 0 1.191102 2.009139 -0.257798 4 6 0 1.465677 -0.107165 -0.473709 5 1 0 1.334338 -0.215158 -1.550120 6 6 0 2.200850 -0.993512 0.194160 7 1 0 2.684117 -1.829050 -0.301773 8 1 0 2.346636 -0.917991 1.268416 9 6 0 -2.200128 -0.994216 -0.193936 10 1 0 -2.344973 -0.919724 -1.268390 11 1 0 -2.683291 -1.829638 0.302294 12 6 0 -1.466119 -0.106833 0.473837 13 1 0 -1.335682 -0.213815 1.550458 14 6 0 -0.765725 1.079176 -0.146265 15 1 0 -1.191363 2.009392 0.257094 16 1 0 -0.930821 1.083501 -1.230925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6645287 2.1604968 1.7630596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1878180631 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= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000105 0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.335236120 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0093 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 0.000029641 -0.000005580 0.000009386 2 1 0.000001242 0.000000690 -0.000002803 3 1 -0.000009016 0.000000383 0.000000563 4 6 0.000022343 0.000002333 -0.000021001 5 1 0.000001603 0.000002739 0.000021110 6 6 -0.000025121 0.000009662 -0.000002560 7 1 0.000001209 -0.000011499 0.000001796 8 1 0.000006787 0.000004727 -0.000010048 9 6 0.000022986 0.000008897 0.000006821 10 1 -0.000007410 0.000004895 0.000009728 11 1 -0.000004518 -0.000010639 -0.000004124 12 6 -0.000016135 0.000000996 0.000018564 13 1 -0.000000734 0.000001970 -0.000021271 14 6 -0.000030647 -0.000010696 -0.000007738 15 1 0.000008096 0.000000790 -0.000001406 16 1 -0.000000328 0.000000332 0.000002983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030647 RMS 0.000011867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026600 RMS 0.000005775 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 30 31 32 33 DE= -3.92D-07 DEPred=-4.07D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.33D-02 DXMaxT set to 2.43D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00199 0.00980 0.01572 0.02231 Eigenvalues --- 0.02526 0.02578 0.03069 0.03412 0.03484 Eigenvalues --- 0.03602 0.05309 0.05436 0.05612 0.06408 Eigenvalues --- 0.07399 0.08266 0.09276 0.09579 0.09912 Eigenvalues --- 0.11060 0.12980 0.13196 0.14577 0.15892 Eigenvalues --- 0.16000 0.20594 0.21864 0.34850 0.35897 Eigenvalues --- 0.36483 0.36484 0.36500 0.36571 0.36698 Eigenvalues --- 0.36699 0.36784 0.38317 0.38943 0.44643 Eigenvalues --- 0.47448 0.58731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.84280182D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94749 0.03839 0.02001 -0.01225 0.00636 Iteration 1 RMS(Cart)= 0.00121174 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07333 0.00000 0.00000 -0.00002 -0.00002 2.07331 R2 2.07800 0.00000 -0.00001 -0.00001 -0.00002 2.07797 R3 2.85449 0.00000 -0.00004 0.00000 -0.00004 2.85446 R4 2.94554 0.00003 0.00005 0.00019 0.00023 2.94577 R5 2.05934 -0.00002 0.00000 -0.00007 -0.00007 2.05928 R6 2.51564 -0.00001 -0.00005 0.00002 -0.00004 2.51559 R7 2.05070 0.00001 0.00001 0.00000 0.00001 2.05071 R8 2.05362 -0.00001 -0.00001 -0.00002 -0.00003 2.05360 R9 8.34892 0.00000 -0.00416 -0.00078 -0.00493 8.34399 R10 2.05362 -0.00001 -0.00001 -0.00002 -0.00003 2.05359 R11 2.05070 0.00001 0.00001 0.00000 0.00001 2.05071 R12 2.51564 -0.00001 -0.00005 0.00002 -0.00004 2.51559 R13 2.05934 -0.00002 0.00000 -0.00007 -0.00007 2.05928 R14 2.85448 0.00000 -0.00004 0.00000 -0.00004 2.85445 R15 2.07798 0.00000 -0.00001 -0.00001 -0.00002 2.07796 R16 2.07333 0.00000 0.00000 -0.00002 -0.00002 2.07331 A1 1.87657 0.00000 0.00004 -0.00002 0.00003 1.87660 A2 1.91683 0.00000 0.00009 -0.00004 0.00006 1.91689 A3 1.91045 0.00000 -0.00010 0.00002 -0.00007 1.91038 A4 1.91143 0.00000 0.00000 0.00010 0.00009 1.91153 A5 1.88752 0.00000 0.00001 -0.00008 -0.00006 1.88746 A6 1.95900 0.00000 -0.00005 0.00001 -0.00004 1.95896 A7 2.01213 0.00000 0.00005 0.00000 0.00005 2.01217 A8 2.18112 0.00000 -0.00001 -0.00007 -0.00007 2.18105 A9 2.08993 0.00000 -0.00004 0.00007 0.00002 2.08995 A10 2.12858 0.00000 0.00004 0.00007 0.00013 2.12871 A11 2.12205 0.00000 -0.00007 -0.00004 -0.00014 2.12191 A12 0.93467 0.00000 0.00115 0.00024 0.00139 0.93606 A13 2.03256 0.00000 0.00003 -0.00003 0.00001 2.03256 A14 1.98596 0.00000 0.00018 -0.00011 0.00006 1.98602 A15 1.79310 0.00000 -0.00117 -0.00005 -0.00120 1.79190 A16 1.79221 0.00000 -0.00117 -0.00004 -0.00119 1.79103 A17 1.98610 0.00000 0.00017 -0.00007 0.00009 1.98619 A18 0.93549 0.00000 0.00115 0.00020 0.00135 0.93685 A19 2.03257 0.00000 0.00003 -0.00004 0.00000 2.03258 A20 2.12205 0.00000 -0.00007 -0.00005 -0.00014 2.12191 A21 2.12856 0.00000 0.00004 0.00008 0.00014 2.12870 A22 2.08994 0.00000 -0.00004 0.00007 0.00002 2.08996 A23 2.18110 0.00000 -0.00001 -0.00007 -0.00007 2.18103 A24 2.01214 0.00000 0.00005 0.00001 0.00005 2.01219 A25 1.95894 0.00000 -0.00006 0.00003 -0.00003 1.95892 A26 1.88754 0.00000 0.00001 -0.00008 -0.00007 1.88747 A27 1.91043 0.00000 -0.00009 0.00002 -0.00008 1.91035 A28 1.91149 0.00000 0.00000 0.00009 0.00009 1.91158 A29 1.91683 0.00000 0.00009 -0.00004 0.00006 1.91689 A30 1.87660 0.00000 0.00004 -0.00002 0.00002 1.87662 D1 3.11083 0.00000 0.00100 0.00018 0.00119 3.11202 D2 -0.02750 0.00000 0.00114 0.00038 0.00152 -0.02598 D3 -1.11532 0.00000 0.00111 0.00020 0.00131 -1.11401 D4 2.02953 0.00001 0.00125 0.00039 0.00164 2.03117 D5 0.98135 0.00000 0.00109 0.00017 0.00127 0.98262 D6 -2.15699 0.00001 0.00123 0.00037 0.00160 -2.15539 D7 -1.01733 0.00000 0.00083 0.00003 0.00086 -1.01647 D8 1.09321 0.00000 0.00080 0.00011 0.00091 1.09412 D9 3.13281 0.00000 0.00081 0.00004 0.00086 3.13367 D10 -3.05690 0.00000 0.00082 0.00008 0.00091 -3.05600 D11 -0.94637 0.00001 0.00080 0.00016 0.00096 -0.94541 D12 1.09324 0.00000 0.00081 0.00009 0.00090 1.09414 D13 1.11578 0.00000 0.00084 0.00001 0.00086 1.11664 D14 -3.05686 0.00000 0.00082 0.00008 0.00091 -3.05596 D15 -1.01726 0.00000 0.00083 0.00002 0.00085 -1.01641 D16 -3.14057 0.00000 -0.00008 -0.00024 -0.00031 -3.14088 D17 0.00313 -0.00001 -0.00014 -0.00030 -0.00043 0.00269 D18 1.44121 0.00000 -0.00089 -0.00017 -0.00104 1.44016 D19 0.00442 0.00000 0.00007 -0.00003 0.00003 0.00445 D20 -3.13507 0.00000 0.00001 -0.00009 -0.00009 -3.13516 D21 -1.69699 0.00000 -0.00074 0.00003 -0.00070 -1.69769 D22 0.90488 0.00000 0.00139 -0.00007 0.00131 0.90619 D23 3.11715 0.00000 0.00072 -0.00019 0.00051 3.11767 D24 -1.19071 0.00000 0.00090 -0.00001 0.00086 -1.18985 D25 -1.07042 0.00000 0.00121 -0.00027 0.00095 -1.06946 D26 1.14186 -0.00001 0.00054 -0.00039 0.00016 1.14202 D27 3.11718 0.00000 0.00072 -0.00021 0.00050 3.11768 D28 2.99996 0.00000 0.00188 -0.00012 0.00178 3.00174 D29 -1.07095 0.00000 0.00121 -0.00024 0.00098 -1.06997 D30 0.90437 0.00000 0.00139 -0.00006 0.00133 0.90570 D31 -1.69766 0.00000 -0.00074 0.00002 -0.00070 -1.69836 D32 1.44028 0.00000 -0.00089 -0.00013 -0.00101 1.43927 D33 -3.13505 0.00000 0.00001 -0.00010 -0.00009 -3.13514 D34 0.00288 -0.00001 -0.00014 -0.00026 -0.00040 0.00249 D35 0.00440 0.00000 0.00007 -0.00002 0.00004 0.00444 D36 -3.14086 0.00000 -0.00009 -0.00018 -0.00026 -3.14112 D37 -2.15558 0.00000 0.00124 0.00029 0.00153 -2.15405 D38 2.03092 0.00000 0.00125 0.00031 0.00157 2.03248 D39 -0.02618 0.00000 0.00114 0.00031 0.00145 -0.02472 D40 0.98250 0.00000 0.00109 0.00014 0.00123 0.98373 D41 -1.11419 0.00000 0.00111 0.00016 0.00127 -1.11291 D42 3.11190 0.00000 0.00100 0.00016 0.00116 3.11306 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004339 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-3.350972D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735118 1.064816 0.262543 2 1 0 0.730849 1.068910 1.359676 3 1 0 1.219011 1.994524 -0.070096 4 6 0 1.521280 -0.122049 -0.242381 5 1 0 1.558499 -0.228753 -1.326228 6 6 0 2.142127 -1.010502 0.530458 7 1 0 2.695049 -1.846597 0.114697 8 1 0 2.119422 -0.936109 1.614387 9 6 0 -2.143963 -1.005551 -0.530484 10 1 0 -2.120129 -0.931771 -1.614429 11 1 0 -2.698976 -1.840286 -0.114773 12 6 0 -1.521955 -0.117992 0.242448 13 1 0 -1.560350 -0.224054 1.326316 14 6 0 -0.732662 1.066809 -0.262423 15 1 0 -1.214051 1.997800 0.070236 16 1 0 -0.728346 1.070911 -1.359557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097149 0.000000 3 H 1.099617 1.771810 0.000000 4 C 1.510513 2.147034 2.144978 0.000000 5 H 2.208047 3.095645 2.576059 1.089723 0.000000 6 C 2.521586 2.646368 3.200467 1.331195 2.097388 7 H 3.512764 3.729375 4.119107 2.116436 2.446514 8 H 2.783429 2.452165 3.498118 2.113778 3.076070 9 C 3.633789 4.017541 4.530121 3.781214 3.865857 10 H 3.957502 4.579968 4.700853 3.974672 3.756274 11 H 4.513867 4.732982 5.482553 4.558418 4.710707 12 C 2.548298 2.780659 3.474666 3.081615 3.458643 13 H 2.839362 2.631057 3.820589 3.459431 4.094293 14 C 1.558837 2.184737 2.169486 2.548340 2.838940 15 H 2.169494 2.511599 2.437108 3.474698 3.820299 16 H 2.184714 3.086014 2.511567 2.780657 2.630570 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 H 1.086716 1.846458 0.000000 9 C 4.415449 4.953751 4.773022 0.000000 10 H 4.772165 5.197376 5.329077 1.086715 0.000000 11 H 4.953902 5.398908 5.198508 1.085190 1.846465 12 C 3.782198 4.559333 3.976324 1.331194 2.113774 13 H 3.867846 4.712652 3.759086 2.097391 3.076069 14 C 3.634321 4.514350 3.958343 2.521568 2.783398 15 H 4.530520 5.482921 4.701517 3.200893 3.498779 16 H 4.017966 4.733382 4.580639 2.646324 2.452092 11 12 13 14 15 11 H 0.000000 12 C 2.116431 0.000000 13 H 2.446510 1.089722 0.000000 14 C 3.512747 1.510507 2.208050 0.000000 15 H 4.119482 2.145003 2.575712 1.099610 0.000000 16 H 3.729335 2.147027 3.095655 1.097150 1.771818 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 0.765372 1.079322 0.146250 2 1 0 0.930002 1.083629 1.230968 3 1 0 1.191117 2.009572 -0.256902 4 6 0 1.465970 -0.106653 -0.473649 5 1 0 1.336073 -0.213526 -1.550311 6 6 0 2.199498 -0.994168 0.194434 7 1 0 2.682911 -1.829648 -0.301469 8 1 0 2.343790 -0.919587 1.268943 9 6 0 -2.198813 -0.994832 -0.194217 10 1 0 -2.342181 -0.921238 -1.268917 11 1 0 -2.682168 -1.830182 0.301963 12 6 0 -1.466391 -0.106335 0.473773 13 1 0 -1.337381 -0.212229 1.550637 14 6 0 -0.765717 1.079359 -0.146563 15 1 0 -1.191361 2.009809 0.256217 16 1 0 -0.930312 1.083248 -1.231290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6609593 2.1618360 1.7637012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1959234147 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= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000127 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4782336. 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) = -233.335236131 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0093 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 -0.000006719 0.000001039 -0.000005132 2 1 0.000003559 -0.000001710 0.000001836 3 1 -0.000003028 0.000001286 -0.000002837 4 6 0.000002942 0.000005200 -0.000012672 5 1 -0.000000445 0.000002400 -0.000002304 6 6 -0.000003190 0.000003009 0.000013002 7 1 -0.000001626 -0.000002983 -0.000002408 8 1 0.000006408 -0.000005901 0.000002225 9 6 0.000000586 0.000002472 -0.000010501 10 1 -0.000007283 -0.000005911 -0.000002542 11 1 -0.000000395 -0.000002173 0.000000874 12 6 0.000001935 0.000003569 0.000011796 13 1 0.000001548 0.000001574 0.000002257 14 6 0.000006634 -0.000001316 0.000006305 15 1 0.000001780 0.000001546 0.000001989 16 1 -0.000002705 -0.000002101 -0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013002 RMS 0.000004781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012941 RMS 0.000003005 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 30 31 32 33 34 DE= -1.08D-08 DEPred=-3.35D-08 R= 3.23D-01 Trust test= 3.23D-01 RLast= 8.68D-03 DXMaxT set to 2.43D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00178 0.01003 0.01551 0.02231 Eigenvalues --- 0.02536 0.02587 0.03069 0.03409 0.03485 Eigenvalues --- 0.03606 0.05304 0.05477 0.05612 0.06414 Eigenvalues --- 0.07546 0.08267 0.09277 0.09823 0.09913 Eigenvalues --- 0.11041 0.12924 0.13193 0.14571 0.15826 Eigenvalues --- 0.16000 0.20697 0.21855 0.35201 0.35897 Eigenvalues --- 0.36483 0.36484 0.36500 0.36503 0.36698 Eigenvalues --- 0.36699 0.36724 0.38469 0.38948 0.44641 Eigenvalues --- 0.47448 0.58868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.71280565D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03239 -0.00257 -0.03544 -0.00006 0.00566 Iteration 1 RMS(Cart)= 0.00014810 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R2 2.07797 0.00000 0.00000 0.00000 0.00000 2.07798 R3 2.85446 0.00000 0.00000 0.00000 0.00000 2.85446 R4 2.94577 -0.00001 0.00000 -0.00003 -0.00003 2.94575 R5 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R6 2.51559 0.00001 0.00002 0.00000 0.00001 2.51561 R7 2.05071 0.00000 -0.00001 0.00001 0.00001 2.05072 R8 2.05360 0.00000 0.00000 0.00000 0.00001 2.05360 R9 8.34399 0.00000 0.00035 -0.00022 0.00014 8.34413 R10 2.05359 0.00000 0.00001 0.00000 0.00001 2.05360 R11 2.05071 0.00000 -0.00001 0.00001 0.00000 2.05072 R12 2.51559 0.00001 0.00002 0.00000 0.00001 2.51561 R13 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R14 2.85445 0.00000 0.00000 0.00000 0.00000 2.85444 R15 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R16 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 1.87660 0.00000 -0.00001 0.00001 0.00000 1.87660 A2 1.91689 0.00000 -0.00003 0.00000 -0.00003 1.91686 A3 1.91038 0.00000 0.00002 -0.00002 0.00001 1.91038 A4 1.91153 0.00000 0.00001 0.00002 0.00003 1.91156 A5 1.88746 0.00000 0.00000 -0.00003 -0.00003 1.88743 A6 1.95896 0.00000 0.00001 0.00001 0.00002 1.95898 A7 2.01217 0.00000 0.00000 0.00001 0.00001 2.01219 A8 2.18105 0.00000 -0.00001 -0.00002 -0.00003 2.18102 A9 2.08995 0.00000 0.00001 0.00000 0.00001 2.08997 A10 2.12871 0.00000 -0.00002 -0.00002 -0.00004 2.12867 A11 2.12191 0.00001 0.00004 0.00003 0.00007 2.12198 A12 0.93606 0.00000 -0.00007 0.00000 -0.00007 0.93599 A13 2.03256 0.00000 -0.00002 -0.00001 -0.00003 2.03253 A14 1.98602 0.00000 -0.00001 -0.00011 -0.00012 1.98591 A15 1.79190 0.00000 0.00005 0.00013 0.00018 1.79208 A16 1.79103 0.00001 0.00005 0.00015 0.00020 1.79122 A17 1.98619 0.00000 0.00000 -0.00009 -0.00009 1.98610 A18 0.93685 0.00000 -0.00007 -0.00004 -0.00011 0.93674 A19 2.03258 0.00000 -0.00002 -0.00001 -0.00003 2.03254 A20 2.12191 0.00001 0.00004 0.00002 0.00007 2.12197 A21 2.12870 0.00000 -0.00002 -0.00001 -0.00003 2.12867 A22 2.08996 0.00000 0.00001 0.00001 0.00002 2.08998 A23 2.18103 0.00000 -0.00001 -0.00002 -0.00003 2.18100 A24 2.01219 0.00000 0.00000 0.00002 0.00002 2.01220 A25 1.95892 0.00000 0.00002 0.00002 0.00004 1.95895 A26 1.88747 0.00000 0.00000 -0.00002 -0.00003 1.88745 A27 1.91035 0.00000 0.00002 -0.00002 0.00000 1.91035 A28 1.91158 0.00000 0.00001 0.00001 0.00002 1.91160 A29 1.91689 0.00000 -0.00003 0.00000 -0.00003 1.91686 A30 1.87662 0.00000 -0.00001 0.00001 0.00000 1.87662 D1 3.11202 0.00000 -0.00004 0.00003 -0.00001 3.11200 D2 -0.02598 0.00000 -0.00005 0.00007 0.00002 -0.02596 D3 -1.11401 0.00000 -0.00007 0.00006 -0.00001 -1.11402 D4 2.03117 0.00000 -0.00008 0.00010 0.00002 2.03120 D5 0.98262 0.00000 -0.00006 0.00005 -0.00002 0.98260 D6 -2.15539 0.00000 -0.00007 0.00009 0.00002 -2.15537 D7 -1.01647 0.00000 0.00002 -0.00023 -0.00021 -1.01668 D8 1.09412 0.00000 0.00003 -0.00022 -0.00018 1.09394 D9 3.13367 0.00000 0.00003 -0.00023 -0.00020 3.13347 D10 -3.05600 0.00000 0.00002 -0.00022 -0.00020 -3.05620 D11 -0.94541 0.00000 0.00004 -0.00021 -0.00017 -0.94558 D12 1.09414 0.00000 0.00003 -0.00022 -0.00019 1.09395 D13 1.11664 0.00000 0.00000 -0.00023 -0.00023 1.11641 D14 -3.05596 0.00000 0.00002 -0.00022 -0.00020 -3.05616 D15 -1.01641 0.00000 0.00002 -0.00023 -0.00022 -1.01663 D16 -3.14088 0.00000 -0.00001 -0.00007 -0.00008 -3.14096 D17 0.00269 0.00000 0.00003 -0.00010 -0.00007 0.00263 D18 1.44016 0.00000 0.00001 0.00007 0.00008 1.44024 D19 0.00445 0.00000 -0.00002 -0.00002 -0.00005 0.00441 D20 -3.13516 0.00000 0.00002 -0.00005 -0.00003 -3.13519 D21 -1.69769 0.00000 0.00000 0.00011 0.00012 -1.69758 D22 0.90619 0.00000 -0.00003 -0.00019 -0.00022 0.90597 D23 3.11767 0.00000 -0.00003 -0.00015 -0.00017 3.11749 D24 -1.18985 0.00000 -0.00006 -0.00012 -0.00018 -1.19003 D25 -1.06946 0.00000 0.00000 -0.00023 -0.00023 -1.06969 D26 1.14202 0.00000 0.00001 -0.00019 -0.00018 1.14183 D27 3.11768 0.00000 -0.00003 -0.00016 -0.00019 3.11750 D28 3.00174 0.00000 0.00000 -0.00025 -0.00025 3.00149 D29 -1.06997 0.00000 0.00000 -0.00021 -0.00020 -1.07017 D30 0.90570 0.00000 -0.00003 -0.00018 -0.00021 0.90549 D31 -1.69836 0.00000 0.00000 0.00012 0.00012 -1.69824 D32 1.43927 0.00000 0.00002 0.00010 0.00012 1.43939 D33 -3.13514 0.00000 0.00002 -0.00005 -0.00003 -3.13517 D34 0.00249 0.00000 0.00003 -0.00006 -0.00003 0.00245 D35 0.00444 0.00000 -0.00002 -0.00001 -0.00004 0.00440 D36 -3.14112 0.00000 -0.00001 -0.00003 -0.00004 -3.14116 D37 -2.15405 0.00000 -0.00008 0.00002 -0.00005 -2.15411 D38 2.03248 0.00000 -0.00009 0.00003 -0.00005 2.03243 D39 -0.02472 0.00000 -0.00006 0.00001 -0.00005 -0.02477 D40 0.98373 0.00000 -0.00006 0.00001 -0.00005 0.98368 D41 -1.11291 0.00000 -0.00007 0.00002 -0.00006 -1.11297 D42 3.11306 0.00000 -0.00005 0.00000 -0.00005 3.11302 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-3.014063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5105 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3312 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(6,9) 4.4154 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3312 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5105 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5212 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8297 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4567 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5225 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.1434 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.2402 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.2891 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.965 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7456 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.966 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.5767 -DE/DX = 0.0 ! ! A12 A(4,6,9) 53.6323 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.4572 -DE/DX = 0.0 ! ! A14 A(7,6,9) 113.7907 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.6682 -DE/DX = 0.0 ! ! A16 A(6,9,10) 102.6182 -DE/DX = 0.0 ! ! A17 A(6,9,11) 113.8004 -DE/DX = 0.0 ! ! A18 A(6,9,12) 53.6773 -DE/DX = 0.0 ! ! A19 A(10,9,11) 116.458 -DE/DX = 0.0 ! ! A20 A(10,9,12) 121.5764 -DE/DX = 0.0 ! ! A21 A(11,9,12) 121.9655 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.746 -DE/DX = 0.0 ! ! A23 A(9,12,14) 124.9639 -DE/DX = 0.0 ! ! A24 A(13,12,14) 115.2898 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.2376 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.1443 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.4549 -DE/DX = 0.0 ! ! A28 A(12,14,15) 109.5252 -DE/DX = 0.0 ! ! A29 A(12,14,16) 109.8295 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.5223 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.3056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.4888 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -63.8279 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 116.3777 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 56.2997 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -123.4946 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -58.2392 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.6886 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 179.5461 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -175.0958 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.168 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.6895 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 63.9788 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -175.0934 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -58.2359 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.959 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.1544 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 82.5151 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.2552 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -179.6314 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -97.2707 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 51.9208 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 178.6292 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -68.1736 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -61.2757 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 65.4327 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 178.6299 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 171.987 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -61.3046 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 51.8926 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -97.3089 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 82.464 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -179.6304 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 0.1425 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 0.2544 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -179.9727 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -123.4182 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 116.4528 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -1.4165 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 56.3638 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -63.7653 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 178.3654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735118 1.064816 0.262543 2 1 0 0.730849 1.068910 1.359676 3 1 0 1.219011 1.994524 -0.070096 4 6 0 1.521280 -0.122049 -0.242381 5 1 0 1.558499 -0.228753 -1.326228 6 6 0 2.142127 -1.010502 0.530458 7 1 0 2.695049 -1.846597 0.114697 8 1 0 2.119422 -0.936109 1.614387 9 6 0 -2.143963 -1.005551 -0.530484 10 1 0 -2.120129 -0.931771 -1.614429 11 1 0 -2.698976 -1.840286 -0.114773 12 6 0 -1.521955 -0.117992 0.242448 13 1 0 -1.560350 -0.224054 1.326316 14 6 0 -0.732662 1.066809 -0.262423 15 1 0 -1.214051 1.997800 0.070236 16 1 0 -0.728346 1.070911 -1.359557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097149 0.000000 3 H 1.099617 1.771810 0.000000 4 C 1.510513 2.147034 2.144978 0.000000 5 H 2.208047 3.095645 2.576059 1.089723 0.000000 6 C 2.521586 2.646368 3.200467 1.331195 2.097388 7 H 3.512764 3.729375 4.119107 2.116436 2.446514 8 H 2.783429 2.452165 3.498118 2.113778 3.076070 9 C 3.633789 4.017541 4.530121 3.781214 3.865857 10 H 3.957502 4.579968 4.700853 3.974672 3.756274 11 H 4.513867 4.732982 5.482553 4.558418 4.710707 12 C 2.548298 2.780659 3.474666 3.081615 3.458643 13 H 2.839362 2.631057 3.820589 3.459431 4.094293 14 C 1.558837 2.184737 2.169486 2.548340 2.838940 15 H 2.169494 2.511599 2.437108 3.474698 3.820299 16 H 2.184714 3.086014 2.511567 2.780657 2.630570 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 H 1.086716 1.846458 0.000000 9 C 4.415449 4.953751 4.773022 0.000000 10 H 4.772165 5.197376 5.329077 1.086715 0.000000 11 H 4.953902 5.398908 5.198508 1.085190 1.846465 12 C 3.782198 4.559333 3.976324 1.331194 2.113774 13 H 3.867846 4.712652 3.759086 2.097391 3.076069 14 C 3.634321 4.514350 3.958343 2.521568 2.783398 15 H 4.530520 5.482921 4.701517 3.200893 3.498779 16 H 4.017966 4.733382 4.580639 2.646324 2.452092 11 12 13 14 15 11 H 0.000000 12 C 2.116431 0.000000 13 H 2.446510 1.089722 0.000000 14 C 3.512747 1.510507 2.208050 0.000000 15 H 4.119482 2.145003 2.575712 1.099610 0.000000 16 H 3.729335 2.147027 3.095655 1.097150 1.771818 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 0.765372 1.079322 0.146250 2 1 0 0.930002 1.083629 1.230968 3 1 0 1.191117 2.009572 -0.256902 4 6 0 1.465970 -0.106653 -0.473649 5 1 0 1.336073 -0.213526 -1.550311 6 6 0 2.199498 -0.994168 0.194434 7 1 0 2.682911 -1.829648 -0.301469 8 1 0 2.343790 -0.919587 1.268943 9 6 0 -2.198813 -0.994832 -0.194217 10 1 0 -2.342181 -0.921238 -1.268917 11 1 0 -2.682168 -1.830182 0.301963 12 6 0 -1.466391 -0.106335 0.473773 13 1 0 -1.337381 -0.212229 1.550637 14 6 0 -0.765717 1.079359 -0.146563 15 1 0 -1.191361 2.009809 0.256217 16 1 0 -0.930312 1.083248 -1.231290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6609593 2.1618360 1.7637012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12375 -10.12331 -10.12128 -10.12075 -10.10834 Alpha occ. eigenvalues -- -10.10834 -0.81112 -0.76757 -0.71366 -0.63134 Alpha occ. eigenvalues -- -0.55322 -0.55049 -0.47104 -0.45995 -0.43328 Alpha occ. eigenvalues -- -0.43285 -0.39766 -0.36995 -0.35754 -0.33442 Alpha occ. eigenvalues -- -0.32992 -0.25358 -0.25069 Alpha virt. eigenvalues -- 0.02987 0.03132 0.13107 0.13505 0.15111 Alpha virt. eigenvalues -- 0.16527 0.17133 0.19509 0.19907 0.20972 Alpha virt. eigenvalues -- 0.21476 0.22037 0.25674 0.31922 0.34435 Alpha virt. eigenvalues -- 0.40929 0.42981 0.63558 0.67642 0.69138 Alpha virt. eigenvalues -- 0.71944 0.72500 0.74160 0.75419 0.79087 Alpha virt. eigenvalues -- 0.81110 0.81241 0.84697 0.85241 0.87227 Alpha virt. eigenvalues -- 0.90073 0.97202 0.99462 0.99506 1.03954 Alpha virt. eigenvalues -- 1.04863 1.07060 1.08637 1.09255 1.13263 Alpha virt. eigenvalues -- 1.15384 1.23336 1.35845 1.36559 1.39527 Alpha virt. eigenvalues -- 1.45537 1.49950 1.70372 1.90348 1.97957 Alpha virt. eigenvalues -- 2.20919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409836 0.369935 0.362421 0.304218 -0.050211 -0.071560 2 H 0.369935 0.542286 -0.027212 -0.046015 0.003305 -0.001807 3 H 0.362421 -0.027212 0.545632 -0.044176 -0.000632 0.001013 4 C 0.304218 -0.046015 -0.044176 5.130294 0.382681 0.571911 5 H -0.050211 0.003305 -0.000632 0.382681 0.529368 -0.044800 6 C -0.071560 -0.001807 0.001013 0.571911 -0.044800 5.157478 7 H 0.003613 0.000030 -0.000092 -0.043676 -0.004677 0.378732 8 H -0.006202 0.005021 0.000103 -0.050622 0.003581 0.382065 9 C 0.000930 0.000045 -0.000064 0.000989 0.000094 -0.000097 10 H 0.000054 0.000008 -0.000001 0.000015 0.000035 0.000002 11 H -0.000086 0.000002 0.000001 0.000000 0.000001 0.000006 12 C -0.076771 -0.002703 0.004033 0.001102 -0.000035 0.000983 13 H -0.000782 0.003264 -0.000015 -0.000035 0.000032 0.000093 14 C 0.258466 -0.039836 -0.040271 -0.076743 -0.000786 0.000936 15 H -0.040272 -0.001574 -0.001595 0.004033 -0.000015 -0.000064 16 H -0.039842 0.003538 -0.001575 -0.002705 0.003267 0.000045 7 8 9 10 11 12 1 C 0.003613 -0.006202 0.000930 0.000054 -0.000086 -0.076771 2 H 0.000030 0.005021 0.000045 0.000008 0.000002 -0.002703 3 H -0.000092 0.000103 -0.000064 -0.000001 0.000001 0.004033 4 C -0.043676 -0.050622 0.000989 0.000015 0.000000 0.001102 5 H -0.004677 0.003581 0.000094 0.000035 0.000001 -0.000035 6 C 0.378732 0.382065 -0.000097 0.000002 0.000006 0.000983 7 H 0.515203 -0.030501 0.000006 0.000000 0.000000 0.000000 8 H -0.030501 0.520846 0.000002 0.000000 0.000000 0.000015 9 C 0.000006 0.000002 5.157478 0.382066 0.378732 0.571899 10 H 0.000000 0.000000 0.382066 0.520843 -0.030499 -0.050622 11 H 0.000000 0.000000 0.378732 -0.030499 0.515199 -0.043677 12 C 0.000000 0.000015 0.571899 -0.050622 -0.043677 5.130317 13 H 0.000001 0.000035 -0.044801 0.003581 -0.004677 0.382682 14 C -0.000086 0.000054 -0.071570 -0.006203 0.003613 0.304238 15 H 0.000001 -0.000001 0.001020 0.000103 -0.000092 -0.044162 16 H 0.000002 0.000008 -0.001809 0.005022 0.000030 -0.046016 13 14 15 16 1 C -0.000782 0.258466 -0.040272 -0.039842 2 H 0.003264 -0.039836 -0.001574 0.003538 3 H -0.000015 -0.040271 -0.001595 -0.001575 4 C -0.000035 -0.076743 0.004033 -0.002705 5 H 0.000032 -0.000786 -0.000015 0.003267 6 C 0.000093 0.000936 -0.000064 0.000045 7 H 0.000001 -0.000086 0.000001 0.000002 8 H 0.000035 0.000054 -0.000001 0.000008 9 C -0.044801 -0.071570 0.001020 -0.001809 10 H 0.003581 -0.006203 0.000103 0.005022 11 H -0.004677 0.003613 -0.000092 0.000030 12 C 0.382682 0.304238 -0.044162 -0.046016 13 H 0.529363 -0.050204 -0.000637 0.003305 14 C -0.050204 5.409792 0.362430 0.369939 15 H -0.000637 0.362430 0.545629 -0.027213 16 H 0.003305 0.369939 -0.027213 0.542295 Mulliken charges: 1 1 C -0.423748 2 H 0.191713 3 H 0.202429 4 C -0.131273 5 H 0.178791 6 C -0.374937 7 H 0.181444 8 H 0.175595 9 C -0.374919 10 H 0.175596 11 H 0.181447 12 C -0.131286 13 H 0.178797 14 C -0.423770 15 H 0.202410 16 H 0.191709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029605 4 C 0.047518 6 C -0.017898 9 C -0.017876 12 C 0.047511 14 C -0.029650 Electronic spatial extent (au): = 742.3112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3943 Z= 0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8795 YY= -37.6206 ZZ= -35.9236 XY= 0.0001 XZ= 0.5407 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7383 YY= 0.5207 ZZ= 2.2176 XY= 0.0001 XZ= 0.5407 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0115 YYY= 1.3836 ZZZ= 0.0010 XYY= -0.0027 XXY= -7.6908 XXZ= 0.0096 XZZ= -0.0023 YZZ= -0.7885 YYZ= -0.0024 XYZ= 0.4327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.7760 YYYY= -249.9048 ZZZZ= -94.9315 XXXY= -0.0140 XXXZ= 7.1578 YYYX= 0.0049 YYYZ= 0.0018 ZZZX= 3.0404 ZZZY= 0.0070 XXYY= -136.7021 XXZZ= -120.8990 YYZZ= -59.8747 XXYZ= 0.0007 YYXZ= -3.9223 ZZXY= 0.0030 N-N= 2.171959234147D+02 E-N=-9.735698360581D+02 KE= 2.311795257965D+02 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RB3LYP|3-21G|C6H10|SDS111|13-Mar-2 014|0||# opt freq b3lyp/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.7351184206,1.0648163487,0.2625434544|H,0.7308489165,1.06891024 92,1.3596762777|H,1.2190107215,1.9945238773,-0.0700956742|C,1.52127955 09,-0.1220494154,-0.2423811382|H,1.5584989908,-0.2287528328,-1.3262283 38|C,2.1421268753,-1.0105017038,0.5304580708|H,2.6950488372,-1.8465969 848,0.1146966719|H,2.1194215108,-0.9361090833,1.6143871713|C,-2.143962 8149,-1.0055514092,-0.5304837176|H,-2.120128584,-0.9317710082,-1.61442 94647|H,-2.6989762126,-1.8402856931,-0.1147729275|C,-1.521954985,-0.11 79923584,0.2424479604|H,-1.5603504645,-0.2240535371,1.3263163758|C,-0. 7326618978,1.0668088968,-0.2624229322|H,-1.2140513549,1.9977996862,0.0 702355625|H,-0.72834611,1.0709110079,-1.3595567524||Version=EM64W-G09R evD.01|State=1-A|HF=-233.3352361|RMSD=6.707e-009|RMSF=4.781e-006|Dipol e=0.000203,0.1551167,0.0000266|Quadrupole=-2.0708085,0.3870939,1.68371 46,0.0029535,-0.1773828,0.0015467|PG=C01 [X(C6H10)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 10 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:51:31 2014. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7351184206,1.0648163487,0.2625434544 H,0,0.7308489165,1.0689102492,1.3596762777 H,0,1.2190107215,1.9945238773,-0.0700956742 C,0,1.5212795509,-0.1220494154,-0.2423811382 H,0,1.5584989908,-0.2287528328,-1.326228338 C,0,2.1421268753,-1.0105017038,0.5304580708 H,0,2.6950488372,-1.8465969848,0.1146966719 H,0,2.1194215108,-0.9361090833,1.6143871713 C,0,-2.1439628149,-1.0055514092,-0.5304837176 H,0,-2.120128584,-0.9317710082,-1.6144294647 H,0,-2.6989762126,-1.8402856931,-0.1147729275 C,0,-1.521954985,-0.1179923584,0.2424479604 H,0,-1.5603504645,-0.2240535371,1.3263163758 C,0,-0.7326618978,1.0668088968,-0.2624229322 H,0,-1.2140513549,1.9977996862,0.0702355625 H,0,-0.72834611,1.0709110079,-1.3595567524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5105 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5588 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3312 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(6,9) 4.4154 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3312 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5105 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5212 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.8297 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4567 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.5225 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.1434 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.2402 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 115.2891 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.965 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 119.7456 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.966 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.5767 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 53.6323 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 116.4572 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 113.7907 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 102.6682 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 102.6182 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 113.8004 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 53.6773 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 116.458 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.5764 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 121.9655 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.746 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 124.9639 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 115.2898 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 112.2376 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.1443 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.4549 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 109.5252 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 109.8295 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.5223 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 178.3056 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.4888 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -63.8279 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 116.3777 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 56.2997 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -123.4946 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -58.2392 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 62.6886 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 179.5461 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -175.0958 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -54.168 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 62.6895 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 63.9788 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -175.0934 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -58.2359 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.959 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.1544 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 82.5151 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.2552 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -179.6314 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -97.2707 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 51.9208 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 178.6292 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -68.1736 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -61.2757 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 65.4327 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 178.6299 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 171.987 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -61.3046 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 51.8926 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -97.3089 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 82.464 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -179.6304 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 0.1425 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 0.2544 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -179.9727 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -123.4182 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 116.4528 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -1.4165 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 56.3638 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -63.7653 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 178.3654 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 0.735118 1.064816 0.262543 2 1 0 0.730849 1.068910 1.359676 3 1 0 1.219011 1.994524 -0.070096 4 6 0 1.521280 -0.122049 -0.242381 5 1 0 1.558499 -0.228753 -1.326228 6 6 0 2.142127 -1.010502 0.530458 7 1 0 2.695049 -1.846597 0.114697 8 1 0 2.119422 -0.936109 1.614387 9 6 0 -2.143963 -1.005551 -0.530484 10 1 0 -2.120129 -0.931771 -1.614429 11 1 0 -2.698976 -1.840286 -0.114773 12 6 0 -1.521955 -0.117992 0.242448 13 1 0 -1.560350 -0.224054 1.326316 14 6 0 -0.732662 1.066809 -0.262423 15 1 0 -1.214051 1.997800 0.070236 16 1 0 -0.728346 1.070911 -1.359557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097149 0.000000 3 H 1.099617 1.771810 0.000000 4 C 1.510513 2.147034 2.144978 0.000000 5 H 2.208047 3.095645 2.576059 1.089723 0.000000 6 C 2.521586 2.646368 3.200467 1.331195 2.097388 7 H 3.512764 3.729375 4.119107 2.116436 2.446514 8 H 2.783429 2.452165 3.498118 2.113778 3.076070 9 C 3.633789 4.017541 4.530121 3.781214 3.865857 10 H 3.957502 4.579968 4.700853 3.974672 3.756274 11 H 4.513867 4.732982 5.482553 4.558418 4.710707 12 C 2.548298 2.780659 3.474666 3.081615 3.458643 13 H 2.839362 2.631057 3.820589 3.459431 4.094293 14 C 1.558837 2.184737 2.169486 2.548340 2.838940 15 H 2.169494 2.511599 2.437108 3.474698 3.820299 16 H 2.184714 3.086014 2.511567 2.780657 2.630570 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 H 1.086716 1.846458 0.000000 9 C 4.415449 4.953751 4.773022 0.000000 10 H 4.772165 5.197376 5.329077 1.086715 0.000000 11 H 4.953902 5.398908 5.198508 1.085190 1.846465 12 C 3.782198 4.559333 3.976324 1.331194 2.113774 13 H 3.867846 4.712652 3.759086 2.097391 3.076069 14 C 3.634321 4.514350 3.958343 2.521568 2.783398 15 H 4.530520 5.482921 4.701517 3.200893 3.498779 16 H 4.017966 4.733382 4.580639 2.646324 2.452092 11 12 13 14 15 11 H 0.000000 12 C 2.116431 0.000000 13 H 2.446510 1.089722 0.000000 14 C 3.512747 1.510507 2.208050 0.000000 15 H 4.119482 2.145003 2.575712 1.099610 0.000000 16 H 3.729335 2.147027 3.095655 1.097150 1.771818 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 0.765372 1.079322 0.146250 2 1 0 0.930002 1.083629 1.230968 3 1 0 1.191117 2.009572 -0.256902 4 6 0 1.465970 -0.106653 -0.473649 5 1 0 1.336073 -0.213526 -1.550311 6 6 0 2.199498 -0.994168 0.194434 7 1 0 2.682911 -1.829648 -0.301469 8 1 0 2.343790 -0.919587 1.268943 9 6 0 -2.198813 -0.994832 -0.194217 10 1 0 -2.342181 -0.921238 -1.268917 11 1 0 -2.682168 -1.830182 0.301963 12 6 0 -1.466391 -0.106335 0.473773 13 1 0 -1.337381 -0.212229 1.550637 14 6 0 -0.765717 1.079359 -0.146563 15 1 0 -1.191361 2.009809 0.256217 16 1 0 -0.930312 1.083248 -1.231290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6609593 2.1618360 1.7637012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1959234147 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= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part G\chairb3lyp_optfreq.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=4782336. 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) = -233.335236131 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4749302. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D+01 4.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D+00 6.96D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-02 2.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.87D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-08 2.03D-05. 9 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-12 4.20D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 51 vectors. Isotropic polarizability for W= 0.000000 57.16 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12375 -10.12331 -10.12128 -10.12075 -10.10834 Alpha occ. eigenvalues -- -10.10834 -0.81112 -0.76757 -0.71366 -0.63134 Alpha occ. eigenvalues -- -0.55322 -0.55049 -0.47104 -0.45995 -0.43328 Alpha occ. eigenvalues -- -0.43285 -0.39766 -0.36995 -0.35754 -0.33442 Alpha occ. eigenvalues -- -0.32992 -0.25358 -0.25069 Alpha virt. eigenvalues -- 0.02987 0.03132 0.13107 0.13505 0.15111 Alpha virt. eigenvalues -- 0.16527 0.17133 0.19509 0.19907 0.20972 Alpha virt. eigenvalues -- 0.21476 0.22037 0.25674 0.31922 0.34435 Alpha virt. eigenvalues -- 0.40929 0.42981 0.63558 0.67642 0.69138 Alpha virt. eigenvalues -- 0.71944 0.72500 0.74160 0.75419 0.79087 Alpha virt. eigenvalues -- 0.81110 0.81241 0.84697 0.85241 0.87227 Alpha virt. eigenvalues -- 0.90073 0.97202 0.99462 0.99506 1.03954 Alpha virt. eigenvalues -- 1.04863 1.07060 1.08637 1.09255 1.13263 Alpha virt. eigenvalues -- 1.15384 1.23336 1.35845 1.36559 1.39527 Alpha virt. eigenvalues -- 1.45537 1.49950 1.70372 1.90348 1.97957 Alpha virt. eigenvalues -- 2.20919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.409836 0.369935 0.362421 0.304218 -0.050211 -0.071560 2 H 0.369935 0.542286 -0.027212 -0.046015 0.003305 -0.001807 3 H 0.362421 -0.027212 0.545632 -0.044176 -0.000632 0.001013 4 C 0.304218 -0.046015 -0.044176 5.130294 0.382681 0.571911 5 H -0.050211 0.003305 -0.000632 0.382681 0.529368 -0.044800 6 C -0.071560 -0.001807 0.001013 0.571911 -0.044800 5.157478 7 H 0.003613 0.000030 -0.000092 -0.043676 -0.004677 0.378732 8 H -0.006202 0.005021 0.000103 -0.050622 0.003581 0.382065 9 C 0.000930 0.000045 -0.000064 0.000989 0.000094 -0.000097 10 H 0.000054 0.000008 -0.000001 0.000015 0.000035 0.000002 11 H -0.000086 0.000002 0.000001 0.000000 0.000001 0.000006 12 C -0.076771 -0.002703 0.004033 0.001102 -0.000035 0.000983 13 H -0.000782 0.003264 -0.000015 -0.000035 0.000032 0.000093 14 C 0.258466 -0.039836 -0.040271 -0.076743 -0.000786 0.000936 15 H -0.040272 -0.001574 -0.001595 0.004033 -0.000015 -0.000064 16 H -0.039842 0.003538 -0.001575 -0.002705 0.003267 0.000045 7 8 9 10 11 12 1 C 0.003613 -0.006202 0.000930 0.000054 -0.000086 -0.076771 2 H 0.000030 0.005021 0.000045 0.000008 0.000002 -0.002703 3 H -0.000092 0.000103 -0.000064 -0.000001 0.000001 0.004033 4 C -0.043676 -0.050622 0.000989 0.000015 0.000000 0.001102 5 H -0.004677 0.003581 0.000094 0.000035 0.000001 -0.000035 6 C 0.378732 0.382065 -0.000097 0.000002 0.000006 0.000983 7 H 0.515203 -0.030501 0.000006 0.000000 0.000000 0.000000 8 H -0.030501 0.520846 0.000002 0.000000 0.000000 0.000015 9 C 0.000006 0.000002 5.157478 0.382066 0.378732 0.571899 10 H 0.000000 0.000000 0.382066 0.520843 -0.030499 -0.050622 11 H 0.000000 0.000000 0.378732 -0.030499 0.515199 -0.043677 12 C 0.000000 0.000015 0.571899 -0.050622 -0.043677 5.130318 13 H 0.000001 0.000035 -0.044801 0.003581 -0.004677 0.382682 14 C -0.000086 0.000054 -0.071570 -0.006203 0.003613 0.304238 15 H 0.000001 -0.000001 0.001020 0.000103 -0.000092 -0.044162 16 H 0.000002 0.000008 -0.001809 0.005022 0.000030 -0.046016 13 14 15 16 1 C -0.000782 0.258466 -0.040272 -0.039842 2 H 0.003264 -0.039836 -0.001574 0.003538 3 H -0.000015 -0.040271 -0.001595 -0.001575 4 C -0.000035 -0.076743 0.004033 -0.002705 5 H 0.000032 -0.000786 -0.000015 0.003267 6 C 0.000093 0.000936 -0.000064 0.000045 7 H 0.000001 -0.000086 0.000001 0.000002 8 H 0.000035 0.000054 -0.000001 0.000008 9 C -0.044801 -0.071570 0.001020 -0.001809 10 H 0.003581 -0.006203 0.000103 0.005022 11 H -0.004677 0.003613 -0.000092 0.000030 12 C 0.382682 0.304238 -0.044162 -0.046016 13 H 0.529363 -0.050204 -0.000637 0.003305 14 C -0.050204 5.409792 0.362430 0.369939 15 H -0.000637 0.362430 0.545629 -0.027213 16 H 0.003305 0.369939 -0.027213 0.542295 Mulliken charges: 1 1 C -0.423748 2 H 0.191713 3 H 0.202429 4 C -0.131273 5 H 0.178792 6 C -0.374937 7 H 0.181444 8 H 0.175595 9 C -0.374919 10 H 0.175596 11 H 0.181447 12 C -0.131286 13 H 0.178797 14 C -0.423770 15 H 0.202410 16 H 0.191709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029605 4 C 0.047518 6 C -0.017898 9 C -0.017876 12 C 0.047511 14 C -0.029650 APT charges: 1 1 C 0.080182 2 H -0.018183 3 H -0.040465 4 C 0.024009 5 H 0.008737 6 C -0.118228 7 H 0.032073 8 H 0.031882 9 C -0.118220 10 H 0.031888 11 H 0.032083 12 C 0.023994 13 H 0.008732 14 C 0.080132 15 H -0.040429 16 H -0.018186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021533 4 C 0.032746 6 C -0.054273 9 C -0.054249 12 C 0.032726 14 C 0.021517 Electronic spatial extent (au): = 742.3112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3943 Z= 0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8795 YY= -37.6205 ZZ= -35.9236 XY= 0.0001 XZ= 0.5407 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7383 YY= 0.5207 ZZ= 2.2176 XY= 0.0001 XZ= 0.5407 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0115 YYY= 1.3836 ZZZ= 0.0010 XYY= -0.0027 XXY= -7.6908 XXZ= 0.0096 XZZ= -0.0023 YZZ= -0.7885 YYZ= -0.0024 XYZ= 0.4327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -705.7760 YYYY= -249.9048 ZZZZ= -94.9315 XXXY= -0.0140 XXXZ= 7.1578 YYYX= 0.0049 YYYZ= 0.0018 ZZZX= 3.0404 ZZZY= 0.0070 XXYY= -136.7020 XXZZ= -120.8990 YYZZ= -59.8747 XXYZ= 0.0007 YYXZ= -3.9223 ZZXY= 0.0030 N-N= 2.171959234147D+02 E-N=-9.735698396644D+02 KE= 2.311795270040D+02 Exact polarizability: 56.056 -0.001 60.755 8.024 0.009 54.668 Approx polarizability: 68.339 -0.002 87.390 16.805 0.018 82.250 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 --- -20.4869 -15.2197 0.0002 0.0003 0.0006 1.9887 Low frequencies --- 58.5658 91.5246 97.9126 Diagonal vibrational polarizability: 4.2748737 2.2676163 0.7547064 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 -- 58.5334 91.5024 97.8986 Red. masses -- 2.5291 2.2281 2.1426 Frc consts -- 0.0051 0.0110 0.0121 IR Inten -- 0.0355 0.0255 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.02 0.07 -0.03 -0.02 -0.07 0.10 2 1 0.03 0.02 -0.03 0.01 0.07 -0.03 -0.16 -0.22 0.12 3 1 0.00 -0.06 -0.08 -0.05 0.10 -0.02 0.00 0.01 0.29 4 6 -0.01 -0.08 0.03 0.12 0.12 -0.02 0.13 0.07 0.00 5 1 -0.19 -0.25 0.07 0.37 0.27 -0.07 0.28 0.26 -0.04 6 6 0.22 0.11 0.03 -0.13 -0.03 0.05 0.10 0.00 -0.07 7 1 0.22 0.09 0.07 -0.08 -0.01 0.07 0.22 0.12 -0.17 8 1 0.41 0.29 -0.01 -0.40 -0.18 0.10 -0.04 -0.19 -0.04 9 6 -0.22 0.11 -0.03 -0.13 0.03 0.05 -0.10 0.00 0.07 10 1 -0.41 0.29 0.01 -0.40 0.18 0.09 0.03 -0.18 0.04 11 1 -0.22 0.09 -0.07 -0.08 0.01 0.07 -0.22 0.12 0.17 12 6 0.01 -0.08 -0.03 0.12 -0.12 -0.02 -0.12 0.07 0.00 13 1 0.19 -0.25 -0.07 0.38 -0.27 -0.07 -0.27 0.25 0.04 14 6 0.00 -0.04 0.02 0.02 -0.07 -0.03 0.02 -0.07 -0.10 15 1 0.00 -0.06 0.08 -0.05 -0.11 -0.02 0.00 0.01 -0.29 16 1 -0.03 0.02 0.03 0.01 -0.07 -0.03 0.16 -0.22 -0.12 4 5 6 A A A Frequencies -- 265.1618 354.4043 433.9544 Red. masses -- 2.1332 1.6918 2.1082 Frc consts -- 0.0884 0.1252 0.2339 IR Inten -- 0.0260 2.9649 0.4095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.14 0.07 0.12 0.01 0.04 0.10 -0.03 2 1 -0.21 -0.07 0.16 0.17 0.32 -0.01 0.10 0.37 -0.05 3 1 0.10 0.03 0.27 -0.06 0.09 -0.21 -0.02 0.02 -0.29 4 6 -0.13 0.00 0.10 -0.03 0.06 0.06 0.07 0.01 0.12 5 1 -0.37 -0.03 0.13 -0.28 -0.05 0.10 0.07 0.03 0.11 6 6 -0.01 -0.02 -0.06 -0.03 -0.01 -0.04 0.07 -0.11 -0.03 7 1 -0.17 -0.04 -0.19 -0.30 -0.13 -0.11 -0.05 -0.06 -0.23 8 1 0.25 -0.03 -0.10 0.25 0.03 -0.08 0.20 -0.31 -0.03 9 6 0.01 -0.02 0.06 -0.03 0.01 -0.04 -0.07 -0.11 0.03 10 1 -0.25 -0.03 0.10 0.25 -0.03 -0.08 -0.20 -0.32 0.03 11 1 0.17 -0.04 0.19 -0.30 0.13 -0.11 0.05 -0.06 0.23 12 6 0.13 0.00 -0.10 -0.03 -0.06 0.06 -0.07 0.01 -0.12 13 1 0.37 -0.03 -0.13 -0.28 0.05 0.10 -0.07 0.03 -0.11 14 6 0.03 0.03 -0.14 0.07 -0.12 0.01 -0.04 0.10 0.03 15 1 -0.10 0.03 -0.27 -0.06 -0.09 -0.21 0.02 0.02 0.29 16 1 0.21 -0.07 -0.16 0.17 -0.32 -0.01 -0.10 0.37 0.05 7 8 9 A A A Frequencies -- 448.0409 626.0413 671.4676 Red. masses -- 1.9697 1.4817 1.4247 Frc consts -- 0.2330 0.3422 0.3785 IR Inten -- 0.2674 6.9638 14.5092 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.05 0.05 0.01 0.01 -0.07 0.00 -0.04 2 1 0.13 -0.24 0.04 -0.01 -0.12 0.02 -0.29 -0.21 0.00 3 1 0.12 0.06 0.22 -0.04 0.11 0.16 -0.05 0.12 0.26 4 6 -0.02 0.02 -0.11 0.12 0.04 -0.05 0.09 0.03 0.00 5 1 -0.19 -0.10 -0.08 -0.16 -0.17 0.01 -0.09 -0.17 0.04 6 6 -0.08 0.10 0.03 0.00 -0.03 0.01 0.02 -0.04 0.01 7 1 -0.17 -0.09 0.26 -0.38 -0.32 0.13 -0.32 -0.24 0.02 8 1 -0.05 0.39 0.00 0.25 0.20 -0.04 0.26 0.05 -0.03 9 6 -0.08 -0.10 0.03 0.00 -0.03 -0.01 0.02 0.04 0.01 10 1 -0.05 -0.39 0.00 -0.25 0.20 0.04 0.26 -0.05 -0.03 11 1 -0.17 0.09 0.26 0.38 -0.32 -0.13 -0.32 0.24 0.02 12 6 -0.02 -0.02 -0.11 -0.12 0.04 0.05 0.10 -0.03 0.00 13 1 -0.19 0.09 -0.08 0.16 -0.17 -0.01 -0.09 0.17 0.04 14 6 0.11 0.02 0.05 -0.05 0.01 -0.01 -0.07 0.00 -0.04 15 1 0.12 -0.06 0.22 0.04 0.11 -0.16 -0.05 -0.12 0.26 16 1 0.13 0.24 0.04 0.00 -0.12 -0.02 -0.29 0.21 0.00 10 11 12 A A A Frequencies -- 828.4621 875.8097 962.9964 Red. masses -- 2.4148 1.8826 1.3417 Frc consts -- 0.9765 0.8508 0.7331 IR Inten -- 0.0286 0.9719 74.4940 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 0.03 -0.09 0.02 0.10 0.00 0.04 0.00 2 1 -0.02 -0.15 0.05 0.21 0.24 0.05 -0.05 -0.02 0.01 3 1 0.39 0.15 0.29 -0.32 0.00 -0.20 -0.02 0.08 0.07 4 6 -0.01 -0.11 -0.07 0.07 -0.05 -0.09 0.02 0.00 -0.01 5 1 0.10 -0.05 -0.09 -0.04 -0.01 -0.08 0.03 0.01 -0.02 6 6 0.05 -0.06 0.00 0.04 -0.06 -0.02 -0.08 -0.08 0.01 7 1 0.29 -0.02 0.16 0.06 -0.23 0.30 0.43 0.25 -0.03 8 1 -0.13 0.04 0.02 -0.12 0.20 -0.01 0.37 0.28 -0.07 9 6 -0.05 -0.06 0.00 0.04 0.06 -0.02 -0.08 0.08 0.01 10 1 0.13 0.04 -0.02 -0.12 -0.21 -0.01 0.37 -0.28 -0.07 11 1 -0.29 -0.02 -0.16 0.06 0.23 0.30 0.43 -0.25 -0.03 12 6 0.01 -0.11 0.07 0.07 0.05 -0.09 0.02 0.00 -0.01 13 1 -0.10 -0.05 0.09 -0.04 0.01 -0.08 0.03 -0.01 -0.02 14 6 -0.09 0.18 -0.03 -0.09 -0.02 0.10 0.00 -0.04 0.00 15 1 -0.39 0.15 -0.29 -0.32 0.00 -0.20 -0.02 -0.08 0.07 16 1 0.02 -0.15 -0.05 0.21 -0.24 0.05 -0.05 0.02 0.01 13 14 15 A A A Frequencies -- 967.0061 974.5751 1002.5312 Red. masses -- 1.3334 1.3542 1.9549 Frc consts -- 0.7347 0.7578 1.1576 IR Inten -- 22.3423 12.1351 5.5128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.04 -0.02 0.10 0.03 0.17 -0.01 2 1 -0.01 -0.09 -0.03 0.05 0.32 0.09 -0.22 -0.10 0.03 3 1 -0.01 0.04 0.06 -0.05 -0.11 -0.22 0.01 0.30 0.30 4 6 0.02 0.02 0.00 0.02 0.00 -0.01 -0.05 -0.07 -0.02 5 1 0.06 -0.04 0.00 -0.13 0.24 -0.01 -0.11 -0.11 -0.01 6 6 -0.10 -0.05 0.03 -0.02 -0.04 -0.04 0.06 -0.02 -0.01 7 1 0.33 0.29 -0.15 0.21 -0.07 0.24 0.19 -0.02 0.11 8 1 0.46 0.20 -0.06 -0.06 0.35 -0.06 -0.34 -0.15 0.05 9 6 0.10 -0.05 -0.03 0.02 -0.04 0.04 0.06 0.02 -0.01 10 1 -0.46 0.20 0.06 0.06 0.35 0.06 -0.34 0.15 0.05 11 1 -0.33 0.29 0.14 -0.21 -0.07 -0.24 0.19 0.02 0.11 12 6 -0.02 0.02 0.00 -0.02 0.00 0.01 -0.05 0.07 -0.02 13 1 -0.06 -0.04 0.00 0.13 0.24 0.01 -0.11 0.11 -0.01 14 6 0.00 0.00 0.03 -0.04 -0.02 -0.10 0.03 -0.17 -0.01 15 1 0.01 0.04 -0.06 0.05 -0.11 0.22 0.01 -0.30 0.30 16 1 0.01 -0.09 0.03 -0.05 0.32 -0.09 -0.22 0.10 0.03 16 17 18 A A A Frequencies -- 1015.1297 1044.3136 1047.0896 Red. masses -- 3.1926 1.1853 1.1216 Frc consts -- 1.9384 0.7616 0.7246 IR Inten -- 0.3370 10.8508 4.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.03 0.01 0.03 0.00 -0.03 0.01 -0.01 2 1 0.36 -0.15 0.02 -0.12 0.01 0.02 -0.07 -0.01 0.00 3 1 0.32 -0.14 -0.04 0.06 0.02 0.02 0.00 -0.01 -0.01 4 6 -0.05 0.02 0.05 -0.06 -0.04 0.02 -0.05 -0.04 0.01 5 1 0.11 0.14 0.02 0.42 0.37 -0.08 0.46 0.31 -0.09 6 6 -0.03 0.08 0.02 0.02 0.00 -0.02 0.01 0.00 0.00 7 1 -0.18 0.11 -0.19 -0.17 -0.19 0.11 -0.22 -0.16 0.05 8 1 0.08 -0.08 0.01 0.17 0.21 -0.05 0.25 0.18 -0.05 9 6 0.03 0.08 -0.02 0.02 0.00 -0.02 -0.01 0.00 0.00 10 1 -0.08 -0.08 -0.01 0.17 -0.21 -0.05 -0.25 0.18 0.05 11 1 0.18 0.11 0.19 -0.17 0.19 0.11 0.22 -0.16 -0.05 12 6 0.05 0.02 -0.05 -0.06 0.04 0.02 0.05 -0.04 -0.01 13 1 -0.11 0.14 -0.02 0.42 -0.37 -0.08 -0.46 0.31 0.09 14 6 -0.28 -0.09 -0.03 0.01 -0.03 0.00 0.03 0.01 0.01 15 1 -0.32 -0.14 0.04 0.06 -0.02 0.02 0.00 -0.01 0.01 16 1 -0.36 -0.15 -0.02 -0.12 -0.01 0.02 0.07 -0.01 0.00 19 20 21 A A A Frequencies -- 1089.2029 1213.9721 1268.4511 Red. masses -- 1.2586 2.0524 1.1525 Frc consts -- 0.8798 1.7821 1.0925 IR Inten -- 8.4812 0.0019 0.1498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.02 0.14 -0.06 0.00 -0.01 2 1 0.29 -0.12 -0.02 0.05 0.31 0.12 -0.06 0.03 -0.02 3 1 -0.21 0.12 0.04 -0.07 -0.07 -0.14 0.60 -0.34 -0.10 4 6 -0.02 -0.04 -0.06 0.02 -0.06 -0.12 0.04 0.02 0.00 5 1 0.30 -0.21 -0.08 0.17 -0.26 -0.12 -0.04 -0.01 0.01 6 6 0.00 0.03 0.05 -0.03 0.05 0.06 -0.01 0.01 0.00 7 1 -0.16 0.10 -0.23 -0.16 0.14 -0.24 -0.06 -0.01 -0.02 8 1 0.21 -0.24 0.04 0.18 -0.23 0.04 0.02 0.04 -0.01 9 6 0.00 -0.03 0.05 0.03 0.05 -0.06 0.01 0.01 0.00 10 1 0.21 0.24 0.04 -0.18 -0.23 -0.04 -0.02 0.04 0.01 11 1 -0.16 -0.10 -0.23 0.16 0.15 0.24 0.06 -0.01 0.02 12 6 -0.02 0.04 -0.06 -0.02 -0.06 0.12 -0.04 0.02 0.00 13 1 0.30 0.21 -0.08 -0.17 -0.26 0.12 0.04 -0.01 -0.01 14 6 -0.01 -0.04 0.02 0.02 0.02 -0.14 0.06 0.00 0.01 15 1 -0.21 -0.12 0.04 0.07 -0.07 0.14 -0.60 -0.34 0.10 16 1 0.29 0.12 -0.02 -0.05 0.31 -0.12 0.06 0.03 0.02 22 23 24 A A A Frequencies -- 1289.2016 1363.0369 1365.1255 Red. masses -- 1.3498 1.2299 1.2273 Frc consts -- 1.3218 1.3463 1.3475 IR Inten -- 0.6330 0.0593 1.4969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.03 0.01 0.00 0.01 -0.01 -0.02 2 1 0.47 -0.36 -0.13 0.26 -0.11 -0.04 0.01 -0.06 -0.03 3 1 -0.19 0.12 0.07 0.01 -0.01 0.01 -0.15 0.07 -0.01 4 6 -0.03 0.05 0.08 -0.01 0.00 -0.05 -0.01 -0.01 -0.05 5 1 0.01 0.05 0.07 -0.32 0.46 -0.06 -0.35 0.50 -0.07 6 6 0.02 -0.04 -0.03 0.02 -0.02 0.07 0.02 -0.01 0.07 7 1 0.10 -0.10 0.15 0.01 -0.02 0.04 0.01 0.00 0.01 8 1 -0.07 0.10 -0.02 0.18 -0.23 0.07 0.16 -0.23 0.07 9 6 0.02 0.04 -0.03 -0.02 -0.02 -0.07 0.02 0.01 0.07 10 1 -0.07 -0.10 -0.02 -0.18 -0.23 -0.07 0.16 0.22 0.07 11 1 0.10 0.10 0.15 -0.01 -0.02 -0.04 0.01 0.00 0.01 12 6 -0.03 -0.05 0.08 0.01 0.00 0.05 -0.01 0.01 -0.05 13 1 0.01 -0.05 0.07 0.32 0.46 0.07 -0.35 -0.50 -0.07 14 6 -0.02 0.01 -0.06 0.03 0.01 0.00 0.01 0.01 -0.02 15 1 -0.19 -0.12 0.07 -0.01 0.00 -0.01 -0.15 -0.07 -0.01 16 1 0.47 0.36 -0.13 -0.26 -0.11 0.04 0.01 0.06 -0.03 25 26 27 A A A Frequencies -- 1374.6607 1398.8597 1505.5639 Red. masses -- 1.2281 1.3325 1.1716 Frc consts -- 1.3673 1.5362 1.5647 IR Inten -- 0.6498 1.0864 2.1055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 -0.08 0.08 0.01 0.02 0.00 0.01 2 1 0.61 -0.18 -0.05 0.24 -0.13 -0.03 -0.15 -0.10 0.03 3 1 0.00 -0.03 0.01 0.57 -0.24 -0.04 0.00 -0.08 -0.18 4 6 -0.01 0.02 0.03 0.01 0.01 -0.03 -0.04 0.07 -0.02 5 1 0.16 -0.20 0.04 -0.06 0.06 -0.03 0.09 -0.16 -0.02 6 6 0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 7 1 0.03 -0.05 0.08 0.01 -0.03 0.05 0.18 -0.15 0.40 8 1 -0.03 0.07 -0.03 0.08 -0.09 0.02 0.23 -0.34 -0.01 9 6 0.00 -0.01 0.03 0.01 0.01 0.02 0.01 0.01 0.02 10 1 0.03 0.07 0.03 0.08 0.09 0.02 -0.23 -0.34 0.01 11 1 -0.03 -0.05 -0.08 0.01 0.03 0.05 -0.18 -0.15 -0.40 12 6 0.01 0.02 -0.03 0.01 -0.01 -0.03 0.04 0.07 0.02 13 1 -0.16 -0.20 -0.04 -0.06 -0.06 -0.03 -0.09 -0.16 0.02 14 6 0.07 0.02 -0.05 -0.08 -0.08 0.01 -0.02 0.00 -0.01 15 1 0.00 -0.03 -0.01 0.57 0.24 -0.04 0.00 -0.08 0.18 16 1 -0.61 -0.18 0.05 0.24 0.13 -0.03 0.15 -0.10 -0.03 28 29 30 A A A Frequencies -- 1509.0410 1536.1989 1541.3091 Red. masses -- 1.1951 1.0825 1.1058 Frc consts -- 1.6034 1.5052 1.5478 IR Inten -- 3.1471 13.8993 1.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.02 0.04 0.03 -0.01 -0.05 -0.03 2 1 -0.10 0.05 0.02 -0.21 -0.45 0.05 0.13 0.46 -0.04 3 1 -0.02 -0.02 -0.05 -0.11 -0.13 -0.46 0.12 0.11 0.44 4 6 -0.05 0.07 -0.02 0.01 0.00 0.01 -0.02 0.01 0.00 5 1 0.11 -0.17 -0.02 0.00 -0.02 0.01 0.04 -0.03 -0.01 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 0.19 -0.16 0.43 -0.01 0.01 -0.02 0.05 -0.05 0.13 8 1 0.24 -0.36 -0.02 -0.02 0.02 0.00 0.08 -0.11 -0.01 9 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.24 0.36 -0.02 -0.02 -0.02 0.00 -0.08 -0.11 0.01 11 1 0.19 0.16 0.43 -0.01 -0.01 -0.02 -0.05 -0.05 -0.13 12 6 -0.05 -0.07 -0.02 0.01 0.00 0.01 0.02 0.01 0.00 13 1 0.11 0.17 -0.02 0.00 0.02 0.01 -0.04 -0.03 0.01 14 6 0.02 0.02 0.01 0.02 -0.04 0.03 0.01 -0.05 0.03 15 1 -0.02 0.02 -0.04 -0.11 0.13 -0.46 -0.12 0.11 -0.44 16 1 -0.10 -0.05 0.02 -0.21 0.45 0.05 -0.13 0.46 0.04 31 32 33 A A A Frequencies -- 1719.3576 1719.3625 3025.2330 Red. masses -- 4.1704 4.1264 1.0610 Frc consts -- 7.2637 7.1872 5.7209 IR Inten -- 6.6094 7.4355 12.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.01 0.00 0.01 -0.02 -0.04 0.00 2 1 -0.09 0.11 0.02 -0.06 0.02 0.02 0.03 -0.01 0.28 3 1 0.10 -0.09 -0.05 0.02 -0.03 -0.05 0.24 0.55 -0.25 4 6 -0.21 0.27 -0.14 -0.07 0.09 -0.05 0.00 0.00 0.00 5 1 0.16 -0.29 -0.17 0.06 -0.10 -0.06 0.00 0.00 0.00 6 6 0.19 -0.23 0.16 0.06 -0.08 0.05 0.00 0.00 0.00 7 1 -0.05 -0.06 -0.45 -0.02 -0.02 -0.15 0.00 0.00 0.00 8 1 -0.23 0.40 0.21 -0.08 0.13 0.07 0.00 0.00 -0.01 9 6 -0.06 -0.08 -0.05 0.19 0.23 0.16 0.00 0.00 0.00 10 1 0.07 0.13 -0.07 -0.23 -0.39 0.21 0.00 0.00 -0.01 11 1 0.02 -0.02 0.15 -0.05 0.06 -0.45 0.00 0.00 0.00 12 6 0.07 0.09 0.05 -0.21 -0.27 -0.14 0.00 0.00 0.00 13 1 -0.05 -0.09 0.06 0.16 0.29 -0.17 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.03 0.04 0.01 -0.02 0.04 0.00 15 1 -0.04 -0.03 -0.01 0.09 0.09 -0.07 0.24 -0.54 -0.25 16 1 0.01 0.05 0.00 -0.11 -0.10 0.03 0.03 0.01 0.28 34 35 36 A A A Frequencies -- 3036.8709 3069.0454 3085.8986 Red. masses -- 1.0593 1.0989 1.0969 Frc consts -- 5.7559 6.0985 6.1541 IR Inten -- 44.9870 4.6709 22.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.00 0.02 -0.06 0.00 -0.02 0.06 2 1 -0.05 0.01 -0.37 0.09 0.00 0.59 -0.10 0.00 -0.63 3 1 -0.23 -0.50 0.23 -0.14 -0.31 0.12 0.11 0.23 -0.09 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 -0.01 -0.01 -0.01 -0.08 0.02 0.01 0.14 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 0.01 -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 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.01 0.01 -0.01 0.08 0.02 -0.01 0.14 14 6 -0.02 0.04 -0.01 0.00 0.02 0.06 0.00 0.02 0.06 15 1 0.23 -0.51 -0.23 0.14 -0.31 -0.12 0.11 -0.23 -0.09 16 1 0.05 0.01 0.37 -0.09 0.00 -0.59 -0.10 0.00 -0.63 37 38 39 A A A Frequencies -- 3137.9335 3139.8866 3151.2432 Red. masses -- 1.0795 1.0797 1.0703 Frc consts -- 6.2626 6.2716 6.2619 IR Inten -- 0.2736 38.9286 4.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.06 0.02 0.00 0.12 0.00 0.00 -0.02 3 1 -0.02 -0.04 0.01 -0.02 -0.04 0.02 0.01 0.02 -0.01 4 6 -0.01 0.00 -0.05 -0.01 0.00 -0.05 0.01 0.00 0.02 5 1 0.08 0.06 0.64 0.07 0.06 0.63 -0.03 -0.02 -0.24 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 -0.03 7 1 0.10 -0.18 -0.11 0.10 -0.18 -0.11 0.17 -0.29 -0.18 8 1 0.02 0.01 0.14 0.02 0.01 0.14 0.07 0.04 0.54 9 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.03 10 1 -0.02 0.01 -0.14 0.02 -0.01 0.14 0.07 -0.04 0.54 11 1 -0.10 -0.18 0.11 0.10 0.18 -0.11 0.17 0.29 -0.18 12 6 0.01 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 0.02 13 1 -0.08 0.06 -0.64 0.07 -0.06 0.63 -0.03 0.02 -0.24 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.02 -0.04 -0.01 -0.02 0.04 0.02 0.01 -0.02 -0.01 16 1 0.00 0.00 -0.06 0.02 0.00 0.12 0.00 0.00 -0.02 40 41 42 A A A Frequencies -- 3151.5016 3228.6392 3228.9698 Red. masses -- 1.0701 1.1135 1.1135 Frc consts -- 6.2622 6.8387 6.8400 IR Inten -- 2.9818 8.9256 28.2291 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 0.00 2 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 3 1 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.03 0.02 0.24 -0.01 -0.01 -0.10 -0.01 -0.01 -0.10 6 6 0.02 -0.03 0.03 -0.02 0.04 0.05 -0.02 0.04 0.05 7 1 -0.17 0.29 0.18 0.25 -0.43 -0.25 0.25 -0.42 -0.24 8 1 -0.07 -0.04 -0.53 -0.06 -0.02 -0.42 -0.06 -0.02 -0.42 9 6 -0.02 -0.03 -0.03 0.02 0.04 -0.05 -0.02 -0.04 0.05 10 1 0.07 -0.04 0.54 0.06 -0.02 0.42 -0.06 0.02 -0.43 11 1 0.17 0.29 -0.18 -0.25 -0.42 0.25 0.25 0.43 -0.25 12 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 -0.03 0.02 -0.24 0.01 -0.01 0.10 -0.01 0.01 -0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 318.80483 834.818731023.26928 X 0.99996 0.00000 0.00936 Y 0.00000 1.00000 0.00003 Z -0.00936 -0.00003 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27168 0.10375 0.08464 Rotational constants (GHZ): 5.66096 2.16184 1.76370 Zero-point vibrational energy 376306.2 (Joules/Mol) 89.93934 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.22 131.65 140.85 381.51 509.91 (Kelvin) 624.36 644.63 900.73 966.09 1191.97 1260.09 1385.54 1391.30 1402.19 1442.42 1460.54 1502.53 1506.53 1567.12 1746.63 1825.02 1854.87 1961.10 1964.11 1977.83 2012.64 2166.17 2171.17 2210.24 2217.60 2473.77 2473.78 4352.63 4369.37 4415.67 4439.91 4514.78 4517.59 4533.93 4534.30 4645.29 4645.76 Zero-point correction= 0.143327 (Hartree/Particle) Thermal correction to Energy= 0.150612 Thermal correction to Enthalpy= 0.151556 Thermal correction to Gibbs Free Energy= 0.111492 Sum of electronic and zero-point Energies= -233.191909 Sum of electronic and thermal Energies= -233.184625 Sum of electronic and thermal Enthalpies= -233.183680 Sum of electronic and thermal Free Energies= -233.223744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.510 25.152 84.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.101 Vibrational 92.733 19.190 18.090 Vibration 1 0.596 1.974 4.506 Vibration 2 0.602 1.955 3.628 Vibration 3 0.603 1.951 3.496 Vibration 4 0.671 1.737 1.628 Vibration 5 0.730 1.566 1.147 Vibration 6 0.795 1.396 0.846 Vibration 7 0.807 1.365 0.802 Q Log10(Q) Ln(Q) Total Bot 0.521391D-51 -51.282836 -118.083094 Total V=0 0.439621D+15 14.643078 33.716934 Vib (Bot) 0.954919D-64 -64.020034 -147.411575 Vib (Bot) 1 0.352854D+01 0.547596 1.260886 Vib (Bot) 2 0.224640D+01 0.351487 0.809329 Vib (Bot) 3 0.209717D+01 0.321634 0.740590 Vib (Bot) 4 0.730628D+00 -0.136304 -0.313851 Vib (Bot) 5 0.519096D+00 -0.284752 -0.655666 Vib (Bot) 6 0.400272D+00 -0.397644 -0.915610 Vib (Bot) 7 0.383357D+00 -0.416397 -0.958789 Vib (V=0) 0.805158D+02 1.905881 4.388453 Vib (V=0) 1 0.406379D+01 0.608932 1.402117 Vib (V=0) 2 0.280137D+01 0.447371 1.030109 Vib (V=0) 3 0.265595D+01 0.424220 0.976804 Vib (V=0) 4 0.138533D+01 0.141555 0.325942 Vib (V=0) 5 0.122074D+01 0.086622 0.199454 Vib (V=0) 6 0.114048D+01 0.057089 0.131452 Vib (V=0) 7 0.113005D+01 0.053098 0.122262 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.186810D+06 5.271400 12.137847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006724 0.000001045 -0.000005136 2 1 0.000003559 -0.000001713 0.000001838 3 1 -0.000003032 0.000001274 -0.000002835 4 6 0.000002915 0.000005232 -0.000012693 5 1 -0.000000443 0.000002397 -0.000002301 6 6 -0.000003176 0.000002990 0.000013016 7 1 -0.000001623 -0.000002988 -0.000002413 8 1 0.000006407 -0.000005899 0.000002233 9 6 0.000000569 0.000002449 -0.000010522 10 1 -0.000007281 -0.000005907 -0.000002539 11 1 -0.000000393 -0.000002170 0.000000878 12 6 0.000001951 0.000003589 0.000011804 13 1 0.000001548 0.000001572 0.000002264 14 6 0.000006648 -0.000001305 0.000006303 15 1 0.000001781 0.000001536 0.000001990 16 1 -0.000002706 -0.000002105 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013016 RMS 0.000004785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012966 RMS 0.000003008 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 --- 0.00056 0.00139 0.00162 0.00781 0.01153 Eigenvalues --- 0.01394 0.02146 0.02219 0.02392 0.02530 Eigenvalues --- 0.02735 0.03290 0.04538 0.04715 0.06095 Eigenvalues --- 0.06111 0.06547 0.06640 0.07423 0.08253 Eigenvalues --- 0.09185 0.09196 0.11645 0.12109 0.13204 Eigenvalues --- 0.13211 0.19739 0.23292 0.27990 0.27999 Eigenvalues --- 0.32790 0.32869 0.33787 0.33898 0.34948 Eigenvalues --- 0.35069 0.35719 0.35756 0.36209 0.36217 Eigenvalues --- 0.58388 0.61801 Angle between quadratic step and forces= 77.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041540 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R2 2.07797 0.00000 0.00000 0.00000 0.00000 2.07797 R3 2.85446 0.00000 0.00000 0.00000 0.00000 2.85445 R4 2.94577 -0.00001 0.00000 -0.00002 -0.00002 2.94575 R5 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R6 2.51559 0.00001 0.00000 0.00002 0.00002 2.51561 R7 2.05071 0.00000 0.00000 0.00001 0.00001 2.05072 R8 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R9 8.34399 0.00000 0.00000 0.00018 0.00018 8.34416 R10 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 R11 2.05071 0.00000 0.00000 0.00001 0.00001 2.05072 R12 2.51559 0.00001 0.00000 0.00002 0.00002 2.51561 R13 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R14 2.85445 0.00000 0.00000 0.00001 0.00001 2.85445 R15 2.07796 0.00000 0.00000 0.00001 0.00001 2.07797 R16 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 1.87660 0.00000 0.00000 0.00001 0.00001 1.87661 A2 1.91689 0.00000 0.00000 -0.00004 -0.00004 1.91685 A3 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A4 1.91153 0.00000 0.00000 0.00004 0.00004 1.91157 A5 1.88746 0.00000 0.00000 -0.00003 -0.00003 1.88743 A6 1.95896 0.00000 0.00000 0.00002 0.00002 1.95898 A7 2.01217 0.00000 0.00000 0.00002 0.00002 2.01219 A8 2.18105 0.00000 0.00000 -0.00004 -0.00004 2.18102 A9 2.08995 0.00000 0.00000 0.00002 0.00002 2.08997 A10 2.12871 0.00000 0.00000 -0.00004 -0.00004 2.12867 A11 2.12191 0.00001 0.00000 0.00008 0.00008 2.12199 A12 0.93606 0.00000 0.00000 0.00030 0.00030 0.93636 A13 2.03256 0.00000 0.00000 -0.00004 -0.00004 2.03252 A14 1.98602 0.00000 0.00000 -0.00003 -0.00003 1.98599 A15 1.79190 0.00000 0.00000 -0.00022 -0.00022 1.79168 A16 1.79103 0.00001 0.00000 0.00067 0.00067 1.79170 A17 1.98619 0.00000 0.00000 -0.00020 -0.00020 1.98599 A18 0.93685 0.00000 0.00000 -0.00050 -0.00050 0.93634 A19 2.03258 0.00000 0.00000 -0.00006 -0.00006 2.03252 A20 2.12191 0.00001 0.00000 0.00009 0.00009 2.12199 A21 2.12870 0.00000 0.00000 -0.00003 -0.00003 2.12867 A22 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 A23 2.18103 0.00000 0.00000 -0.00001 -0.00002 2.18102 A24 2.01219 0.00000 0.00000 0.00001 0.00001 2.01219 A25 1.95892 0.00000 0.00000 0.00007 0.00007 1.95898 A26 1.88747 0.00000 0.00000 -0.00005 -0.00005 1.88742 A27 1.91035 0.00000 0.00000 0.00003 0.00003 1.91038 A28 1.91158 0.00000 0.00000 0.00000 0.00000 1.91157 A29 1.91689 0.00000 0.00000 -0.00004 -0.00004 1.91685 A30 1.87662 0.00000 0.00000 -0.00001 -0.00001 1.87661 D1 3.11202 0.00000 0.00000 0.00052 0.00052 3.11254 D2 -0.02598 0.00000 0.00000 0.00066 0.00066 -0.02532 D3 -1.11401 0.00000 0.00000 0.00053 0.00053 -1.11348 D4 2.03117 0.00000 0.00000 0.00068 0.00068 2.03185 D5 0.98262 0.00000 0.00000 0.00054 0.00054 0.98315 D6 -2.15539 0.00000 0.00000 0.00068 0.00068 -2.15471 D7 -1.01647 0.00000 0.00000 -0.00026 -0.00026 -1.01672 D8 1.09412 0.00000 0.00000 -0.00025 -0.00025 1.09387 D9 3.13367 0.00000 0.00000 -0.00027 -0.00027 3.13340 D10 -3.05600 0.00000 0.00000 -0.00025 -0.00025 -3.05625 D11 -0.94541 0.00000 0.00000 -0.00025 -0.00025 -0.94566 D12 1.09414 0.00000 0.00000 -0.00027 -0.00027 1.09387 D13 1.11664 0.00000 0.00000 -0.00030 -0.00030 1.11634 D14 -3.05596 0.00000 0.00000 -0.00030 -0.00030 -3.05625 D15 -1.01641 0.00000 0.00000 -0.00032 -0.00032 -1.01672 D16 -3.14088 0.00000 0.00000 -0.00019 -0.00019 -3.14106 D17 0.00269 0.00000 0.00000 -0.00017 -0.00017 0.00253 D18 1.44016 0.00000 0.00000 -0.00033 -0.00033 1.43983 D19 0.00445 0.00000 0.00000 -0.00004 -0.00004 0.00442 D20 -3.13516 0.00000 0.00000 -0.00002 -0.00002 -3.13518 D21 -1.69769 0.00000 0.00000 -0.00019 -0.00019 -1.69788 D22 0.90619 0.00000 0.00000 -0.00050 -0.00050 0.90569 D23 3.11767 0.00000 0.00000 -0.00021 -0.00021 3.11746 D24 -1.18985 0.00000 0.00000 -0.00020 -0.00020 -1.19006 D25 -1.06946 0.00000 0.00000 -0.00052 -0.00052 -1.06998 D26 1.14202 0.00000 0.00000 -0.00023 -0.00023 1.14179 D27 3.11768 0.00000 0.00000 -0.00022 -0.00022 3.11746 D28 3.00174 0.00000 0.00000 -0.00029 -0.00029 3.00145 D29 -1.06997 0.00000 0.00000 0.00000 0.00000 -1.06997 D30 0.90570 0.00000 0.00000 0.00001 0.00001 0.90570 D31 -1.69836 0.00000 0.00000 0.00050 0.00050 -1.69786 D32 1.43927 0.00000 0.00000 0.00058 0.00058 1.43985 D33 -3.13514 0.00000 0.00000 -0.00004 -0.00004 -3.13518 D34 0.00249 0.00000 0.00000 0.00004 0.00004 0.00253 D35 0.00444 0.00000 0.00000 -0.00002 -0.00002 0.00442 D36 -3.14112 0.00000 0.00000 0.00006 0.00006 -3.14106 D37 -2.15405 0.00000 0.00000 -0.00068 -0.00068 -2.15474 D38 2.03248 0.00000 0.00000 -0.00066 -0.00066 2.03182 D39 -0.02472 0.00000 0.00000 -0.00063 -0.00063 -0.02535 D40 0.98373 0.00000 0.00000 -0.00061 -0.00061 0.98313 D41 -1.11291 0.00000 0.00000 -0.00059 -0.00059 -1.11350 D42 3.11306 0.00000 0.00000 -0.00055 -0.00055 3.11251 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-8.416908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5105 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3312 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(6,9) 4.4154 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3312 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5105 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5212 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8297 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4567 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5225 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.1434 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.2402 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.2891 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.965 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7456 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.966 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.5767 -DE/DX = 0.0 ! ! A12 A(4,6,9) 53.6323 -DE/DX = 0.0 ! ! A13 A(7,6,8) 116.4572 -DE/DX = 0.0 ! ! A14 A(7,6,9) 113.7907 -DE/DX = 0.0 ! ! A15 A(8,6,9) 102.6682 -DE/DX = 0.0 ! ! A16 A(6,9,10) 102.6182 -DE/DX = 0.0 ! ! A17 A(6,9,11) 113.8004 -DE/DX = 0.0 ! ! A18 A(6,9,12) 53.6773 -DE/DX = 0.0 ! ! A19 A(10,9,11) 116.458 -DE/DX = 0.0 ! ! A20 A(10,9,12) 121.5764 -DE/DX = 0.0 ! ! A21 A(11,9,12) 121.9655 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.746 -DE/DX = 0.0 ! ! A23 A(9,12,14) 124.9639 -DE/DX = 0.0 ! ! A24 A(13,12,14) 115.2898 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.2376 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.1443 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.4549 -DE/DX = 0.0 ! ! A28 A(12,14,15) 109.5252 -DE/DX = 0.0 ! ! A29 A(12,14,16) 109.8295 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.5223 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.3056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.4888 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -63.8279 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 116.3777 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 56.2997 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -123.4946 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -58.2392 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.6886 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 179.5461 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -175.0958 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -54.168 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.6895 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 63.9788 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -175.0934 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -58.2359 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.959 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.1544 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 82.5151 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.2552 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -179.6314 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -97.2707 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 51.9208 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 178.6292 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -68.1736 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -61.2757 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 65.4327 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 178.6299 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 171.987 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -61.3046 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 51.8926 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -97.3089 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 82.464 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -179.6304 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 0.1425 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 0.2544 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -179.9727 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -123.4182 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 116.4528 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -1.4165 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 56.3638 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -63.7653 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 178.3654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|3-21G|C6H10|SDS111|13-Mar-2 014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Fr eq||Title Card Required||0,1|C,0.7351184206,1.0648163487,0.2625434544| H,0.7308489165,1.0689102492,1.3596762777|H,1.2190107215,1.9945238773,- 0.0700956742|C,1.5212795509,-0.1220494154,-0.2423811382|H,1.5584989908 ,-0.2287528328,-1.326228338|C,2.1421268753,-1.0105017038,0.5304580708| H,2.6950488372,-1.8465969848,0.1146966719|H,2.1194215108,-0.9361090833 ,1.6143871713|C,-2.1439628149,-1.0055514092,-0.5304837176|H,-2.1201285 84,-0.9317710082,-1.6144294647|H,-2.6989762126,-1.8402856931,-0.114772 9275|C,-1.521954985,-0.1179923584,0.2424479604|H,-1.5603504645,-0.2240 535371,1.3263163758|C,-0.7326618978,1.0668088968,-0.2624229322|H,-1.21 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:52:52 2014.