Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_b ernycalc_partC.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity -------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.31169 0.69338 2.74471 H 0.2096 1.7582 2.7193 H 1.28265 0.24749 2.68713 C -0.82629 -0.11724 2.8534 H -0.72421 -1.18205 2.87882 C -2.09798 0.46675 2.92881 H -2.96686 -0.15217 3.01181 H -2.20007 1.53157 2.9034 C -2.25654 0.63347 0.76418 H -2.18251 -0.41261 0.97662 H -3.21424 1.11051 0.75227 C -1.09917 1.37876 0.50154 H -1.1732 2.42484 0.28909 C 0.15515 0.75396 0.51714 H 1.03882 1.32301 0.3166 H 0.22917 -0.29212 0.72958 Add virtual bond connecting atoms C9 and C6 Dist= 4.11D+00. Add virtual bond connecting atoms H10 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.22D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.24D+00. The following ModRedundant input section has been read: B 6 9 2.2000 B B 1 14 2.2000 B Iteration 1 RMS(Cart)= 0.00653867 RMS(Int)= 0.00504853 Iteration 2 RMS(Cart)= 0.00005133 RMS(Int)= 0.00504843 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00504843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.4019 estimate D2E/DX2 ! ! R4 R(1,14) 2.2118 estimate D2E/DX2 ! ! R5 R(1,16) 2.2376 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.4014 estimate D2E/DX2 ! ! R8 R(6,7) 1.0701 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 2.1877 estimate D2E/DX2 ! ! R11 R(6,10) 2.1465 estimate D2E/DX2 ! ! R12 R(7,10) 2.1999 estimate D2E/DX2 ! ! R13 R(9,10) 1.0712 estimate D2E/DX2 ! ! R14 R(9,11) 1.07 estimate D2E/DX2 ! ! R15 R(9,12) 1.4005 estimate D2E/DX2 ! ! R16 R(12,13) 1.07 estimate D2E/DX2 ! ! R17 R(12,14) 1.4018 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.0704 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9875 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0518 estimate D2E/DX2 ! ! A3 A(2,1,14) 86.6932 estimate D2E/DX2 ! ! A4 A(2,1,16) 114.5012 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.9606 estimate D2E/DX2 ! ! A6 A(3,1,14) 91.0416 estimate D2E/DX2 ! ! A7 A(3,1,16) 78.439 estimate D2E/DX2 ! ! A8 A(4,1,14) 92.3258 estimate D2E/DX2 ! ! A9 A(4,1,16) 77.6674 estimate D2E/DX2 ! ! A10 A(1,4,5) 119.9805 estimate D2E/DX2 ! ! A11 A(1,4,6) 120.0385 estimate D2E/DX2 ! ! A12 A(5,4,6) 119.981 estimate D2E/DX2 ! ! A13 A(4,6,7) 120.0513 estimate D2E/DX2 ! ! A14 A(4,6,8) 119.9519 estimate D2E/DX2 ! ! A15 A(4,6,9) 92.2754 estimate D2E/DX2 ! ! A16 A(4,6,10) 79.2142 estimate D2E/DX2 ! ! A17 A(7,6,8) 119.9961 estimate D2E/DX2 ! ! A18 A(7,6,9) 93.5702 estimate D2E/DX2 ! ! A19 A(8,6,9) 83.8691 estimate D2E/DX2 ! ! A20 A(8,6,10) 112.4436 estimate D2E/DX2 ! ! A21 A(6,9,11) 96.5521 estimate D2E/DX2 ! ! A22 A(6,9,12) 99.2313 estimate D2E/DX2 ! ! A23 A(10,9,11) 119.966 estimate D2E/DX2 ! ! A24 A(10,9,12) 119.9733 estimate D2E/DX2 ! ! A25 A(11,9,12) 120.0583 estimate D2E/DX2 ! ! A26 A(7,10,9) 92.8659 estimate D2E/DX2 ! ! A27 A(9,12,13) 120.0209 estimate D2E/DX2 ! ! A28 A(9,12,14) 119.9579 estimate D2E/DX2 ! ! A29 A(13,12,14) 120.0211 estimate D2E/DX2 ! ! A30 A(1,14,12) 95.2983 estimate D2E/DX2 ! ! A31 A(1,14,15) 97.9086 estimate D2E/DX2 ! ! A32 A(12,14,15) 119.954 estimate D2E/DX2 ! ! A33 A(12,14,16) 119.9278 estimate D2E/DX2 ! ! A34 A(15,14,16) 120.113 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9207 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0473 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1489 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8831 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 92.3966 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -87.5714 estimate D2E/DX2 ! ! D7 D(16,1,4,5) 68.5781 estimate D2E/DX2 ! ! D8 D(16,1,4,6) -111.3899 estimate D2E/DX2 ! ! D9 D(2,1,14,12) -58.1343 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 63.1407 estimate D2E/DX2 ! ! D11 D(3,1,14,12) -178.1129 estimate D2E/DX2 ! ! D12 D(3,1,14,15) -56.838 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 61.8449 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -176.8801 estimate D2E/DX2 ! ! D15 D(1,4,6,7) 179.6355 estimate D2E/DX2 ! ! D16 D(1,4,6,8) -0.0492 estimate D2E/DX2 ! ! D17 D(1,4,6,9) 84.185 estimate D2E/DX2 ! ! D18 D(1,4,6,10) 109.7529 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -0.3325 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 179.9828 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -95.783 estimate D2E/DX2 ! ! D22 D(5,4,6,10) -70.2151 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -178.2958 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -56.327 estimate D2E/DX2 ! ! D25 D(7,6,9,11) 61.3979 estimate D2E/DX2 ! ! D26 D(7,6,9,12) -176.6333 estimate D2E/DX2 ! ! D27 D(8,6,9,11) -58.4099 estimate D2E/DX2 ! ! D28 D(8,6,9,12) 63.5588 estimate D2E/DX2 ! ! D29 D(9,7,10,6) 57.6674 estimate D2E/DX2 ! ! D30 D(11,9,10,7) -63.7901 estimate D2E/DX2 ! ! D31 D(12,9,10,7) 115.6497 estimate D2E/DX2 ! ! D32 D(6,9,12,13) -103.2795 estimate D2E/DX2 ! ! D33 D(6,9,12,14) 76.672 estimate D2E/DX2 ! ! D34 D(10,9,12,13) -179.5617 estimate D2E/DX2 ! ! D35 D(10,9,12,14) 0.3897 estimate D2E/DX2 ! ! D36 D(11,9,12,13) -0.1224 estimate D2E/DX2 ! ! D37 D(11,9,12,14) 179.829 estimate D2E/DX2 ! ! D38 D(9,12,14,1) -77.8182 estimate D2E/DX2 ! ! D39 D(9,12,14,15) 179.8878 estimate D2E/DX2 ! ! D40 D(9,12,14,16) 0.7125 estimate D2E/DX2 ! ! D41 D(13,12,14,1) 102.1332 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -0.1608 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -179.3361 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311439 0.695483 2.735056 2 1 0 0.209287 1.760254 2.708069 3 1 0 1.282236 0.249656 2.674290 4 6 0 -0.825634 -0.116130 2.851453 5 1 0 -0.722261 -1.180818 2.877054 6 6 0 -2.097679 0.466120 2.933624 7 1 0 -2.966216 -0.153372 3.016603 8 1 0 -2.200492 1.530867 2.908255 9 6 0 -2.257193 0.633681 0.758227 10 1 0 -2.183625 -0.412307 0.977013 11 1 0 -3.215042 1.110309 0.742393 12 6 0 -1.098689 1.378652 0.504725 13 1 0 -1.170720 2.425020 0.293005 14 6 0 0.155403 0.752820 0.529540 15 1 0 1.040329 1.321679 0.334080 16 1 0 0.224874 -0.296152 0.731002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853178 0.000000 4 C 1.401856 2.147659 2.146696 0.000000 5 H 2.146906 3.089698 2.470905 1.070000 0.000000 6 C 2.428145 2.654760 3.396754 1.401380 2.146481 7 H 3.397477 3.720346 4.281232 2.147266 2.471933 8 H 2.652860 2.428936 3.718284 2.146174 3.088588 9 C 3.241843 3.339846 4.043059 2.644460 3.183999 10 H 3.247039 3.666415 3.915499 2.333534 2.517210 11 H 4.071715 4.001542 4.969754 3.414902 4.002499 12 C 2.725722 2.590588 3.413275 2.795723 3.510061 13 H 3.339418 2.859872 4.052125 3.622456 4.458755 14 C 2.211772 2.400794 2.474445 2.666231 3.165449 15 H 2.586134 2.553194 2.585408 3.447649 3.979438 16 H 2.237648 2.852690 2.278659 2.373244 2.507037 6 7 8 9 10 6 C 0.000000 7 H 1.070052 0.000000 8 H 1.070000 1.853303 0.000000 9 C 2.187663 2.494479 2.330403 0.000000 10 H 2.146473 2.199868 2.739691 1.071154 0.000000 11 H 2.542631 2.613586 2.428403 1.070000 1.853976 12 C 2.780332 3.484865 2.648414 1.400492 2.146551 13 H 3.416052 4.158112 2.949487 2.146102 3.089381 14 C 3.307294 4.092819 3.437133 2.426337 2.651190 15 H 4.163737 5.042232 4.144039 3.395129 3.716713 16 H 3.290418 3.927774 3.736420 2.650658 2.423815 11 12 13 14 15 11 H 0.000000 12 C 2.146496 0.000000 13 H 2.471775 1.070000 0.000000 14 C 3.396028 1.401795 2.147279 0.000000 15 H 4.280138 2.146570 2.471394 1.070000 0.000000 16 H 3.716354 2.146623 3.089386 1.070400 1.854695 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 -0.731331 -1.420394 0.347072 2 1 0 -0.367626 -1.297441 1.345822 3 1 0 -0.676469 -2.377565 -0.128022 4 6 0 -1.281131 -0.328643 -0.339224 5 1 0 -1.643333 -0.452588 -1.338397 6 6 0 -1.356029 0.925123 0.282328 7 1 0 -1.770317 1.759962 -0.243430 8 1 0 -0.993938 1.048479 1.281615 9 6 0 0.700818 1.420869 -0.273990 10 1 0 0.160485 1.296903 -1.190529 11 1 0 0.729462 2.377575 0.204334 12 6 0 1.359336 0.327964 0.303322 13 1 0 1.893448 0.449328 1.222504 14 6 0 1.317435 -0.925291 -0.323276 15 1 0 1.822079 -1.759831 0.116924 16 1 0 0.791621 -1.042588 -1.248217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5225491 3.8867024 2.4299840 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 230.0671844532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.570628574 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17251 -11.17190 -11.17107 -11.16644 -11.16080 Alpha occ. eigenvalues -- -11.15701 -1.09589 -1.02845 -0.94940 -0.86715 Alpha occ. eigenvalues -- -0.76537 -0.75537 -0.66017 -0.63905 -0.61465 Alpha occ. eigenvalues -- -0.57299 -0.53919 -0.51978 -0.51084 -0.50943 Alpha occ. eigenvalues -- -0.46616 -0.30215 -0.27325 Alpha virt. eigenvalues -- 0.13693 0.17603 0.26682 0.28169 0.28970 Alpha virt. eigenvalues -- 0.29772 0.32356 0.35146 0.36996 0.37376 Alpha virt. eigenvalues -- 0.38800 0.40161 0.41721 0.52137 0.54928 Alpha virt. eigenvalues -- 0.56378 0.58991 0.88965 0.91129 0.92572 Alpha virt. eigenvalues -- 0.93218 0.98548 1.00747 1.01706 1.05386 Alpha virt. eigenvalues -- 1.06073 1.07306 1.11609 1.17477 1.18361 Alpha virt. eigenvalues -- 1.21917 1.27371 1.31623 1.32046 1.34837 Alpha virt. eigenvalues -- 1.36493 1.37686 1.40963 1.42573 1.43349 Alpha virt. eigenvalues -- 1.48804 1.58624 1.63629 1.66295 1.71296 Alpha virt. eigenvalues -- 1.73615 1.83838 2.07765 2.20762 2.25285 Alpha virt. eigenvalues -- 2.72488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361450 0.400103 0.391507 0.447083 -0.034531 -0.104989 2 H 0.400103 0.441055 -0.017766 -0.049810 0.001584 0.001195 3 H 0.391507 -0.017766 0.457232 -0.049076 -0.000885 0.002758 4 C 0.447083 -0.049810 -0.049076 5.355168 0.404323 0.442413 5 H -0.034531 0.001584 -0.000885 0.404323 0.442125 -0.035125 6 C -0.104989 0.001195 0.002758 0.442413 -0.035125 5.379637 7 H 0.002743 0.000017 -0.000052 -0.049054 -0.000853 0.391940 8 H 0.001357 0.001423 0.000014 -0.049595 0.001582 0.400246 9 C -0.015878 0.000591 0.000113 -0.054759 0.000135 0.041364 10 H 0.000579 0.000043 -0.000008 -0.014371 0.000572 -0.027180 11 H 0.000088 0.000001 0.000000 0.001044 -0.000007 -0.004160 12 C -0.040746 -0.004531 0.000753 -0.048812 0.000415 -0.035708 13 H 0.000118 0.000296 -0.000008 0.000093 0.000002 0.000106 14 C 0.047213 -0.011952 -0.007349 -0.048684 -0.000063 -0.012997 15 H -0.003010 -0.000362 -0.000418 0.000882 -0.000005 0.000049 16 H -0.022171 0.001251 -0.000892 -0.011699 0.000625 0.000420 7 8 9 10 11 12 1 C 0.002743 0.001357 -0.015878 0.000579 0.000088 -0.040746 2 H 0.000017 0.001423 0.000591 0.000043 0.000001 -0.004531 3 H -0.000052 0.000014 0.000113 -0.000008 0.000000 0.000753 4 C -0.049054 -0.049595 -0.054759 -0.014371 0.001044 -0.048812 5 H -0.000853 0.001582 0.000135 0.000572 -0.000007 0.000415 6 C 0.391940 0.400246 0.041364 -0.027180 -0.004160 -0.035708 7 H 0.458269 -0.017646 -0.007852 -0.001296 -0.000368 0.000887 8 H -0.017646 0.437981 -0.013437 0.001415 -0.000815 -0.004143 9 C -0.007852 -0.013437 5.382184 0.409342 0.391715 0.440883 10 H -0.001296 0.001415 0.409342 0.456032 -0.018599 -0.051007 11 H -0.000368 -0.000815 0.391715 -0.018599 0.457213 -0.047509 12 C 0.000887 -0.004143 0.440883 -0.051007 -0.047509 5.304749 13 H -0.000007 0.000286 -0.034334 0.001590 -0.000980 0.405657 14 C 0.000074 0.000467 -0.104264 0.001731 0.002723 0.441282 15 H 0.000000 0.000001 0.002724 0.000022 -0.000050 -0.047456 16 H -0.000005 0.000034 0.001613 0.001376 0.000020 -0.050593 13 14 15 16 1 C 0.000118 0.047213 -0.003010 -0.022171 2 H 0.000296 -0.011952 -0.000362 0.001251 3 H -0.000008 -0.007349 -0.000418 -0.000892 4 C 0.000093 -0.048684 0.000882 -0.011699 5 H 0.000002 -0.000063 -0.000005 0.000625 6 C 0.000106 -0.012997 0.000049 0.000420 7 H -0.000007 0.000074 0.000000 -0.000005 8 H 0.000286 0.000467 0.000001 0.000034 9 C -0.034334 -0.104264 0.002724 0.001613 10 H 0.001590 0.001731 0.000022 0.001376 11 H -0.000980 0.002723 -0.000050 0.000020 12 C 0.405657 0.441282 -0.047456 -0.050593 13 H 0.442251 -0.034302 -0.000971 0.001571 14 C -0.034302 5.362201 0.390511 0.406148 15 H -0.000971 0.390511 0.455178 -0.018508 16 H 0.001571 0.406148 -0.018508 0.452343 Mulliken charges: 1 1 C -0.430915 2 H 0.236863 3 H 0.224076 4 C -0.275147 5 H 0.220106 6 C -0.439969 7 H 0.223203 8 H 0.240829 9 C -0.440140 10 H 0.239760 11 H 0.219684 12 C -0.264123 13 H 0.218631 14 C -0.432740 15 H 0.221414 16 H 0.238467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030024 4 C -0.055041 6 C 0.024064 9 C 0.019304 12 C -0.045492 14 C 0.027141 Electronic spatial extent (au): = 576.0713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0537 Y= -0.0838 Z= 0.0847 Tot= 0.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8847 YY= -36.2770 ZZ= -37.3092 XY= -2.6066 XZ= 3.9918 YZ= 1.1267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3944 YY= 3.2133 ZZ= 2.1811 XY= -2.6066 XZ= 3.9918 YZ= 1.1267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5248 YYY= -0.3594 ZZZ= 0.7073 XYY= 0.0399 XXY= 0.1496 XXZ= 1.1265 XZZ= -1.1422 YZZ= -0.2776 YYZ= 0.3048 XYZ= 0.4998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.4333 YYYY= -308.6337 ZZZZ= -91.5025 XXXY= -12.8469 XXXZ= 19.9260 YYYX= -9.2711 YYYZ= 6.2356 ZZZX= 8.3302 ZZZY= 2.4246 XXYY= -117.4542 XXZZ= -77.7560 YYZZ= -70.9658 XXYZ= 1.0643 YYXZ= 7.6535 ZZXY= -0.9667 N-N= 2.300671844532D+02 E-N=-9.982474497854D+02 KE= 2.311098298166D+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 -0.026710046 -0.022456149 -0.031833018 2 1 0.005402647 -0.000624767 0.017395368 3 1 0.004090120 0.004199899 0.009141918 4 6 0.002843820 0.039492465 0.058948696 5 1 0.000237205 -0.003122145 -0.001492692 6 6 0.027812190 -0.010987009 -0.033974663 7 1 -0.003242754 0.003471546 0.008367393 8 1 -0.002213156 -0.001231495 0.020896751 9 6 0.023547106 0.017526938 0.024549640 10 1 -0.008875118 -0.000724786 -0.032994746 11 1 -0.004221130 -0.004807098 -0.005842108 12 6 -0.001571599 -0.039295921 -0.033978499 13 1 0.000180243 0.002935348 0.001400589 14 6 -0.024326441 0.020011694 0.032463402 15 1 0.003740524 -0.004258715 -0.005239324 16 1 0.003306391 -0.000129806 -0.027808707 ------------------------------------------------------------------- Cartesian Forces: Max 0.058948696 RMS 0.019700451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026423575 RMS 0.007218244 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01491 0.02067 0.02074 0.02513 0.02623 Eigenvalues --- 0.02911 0.03612 0.03708 0.03946 0.04854 Eigenvalues --- 0.05100 0.05516 0.06649 0.07124 0.07615 Eigenvalues --- 0.08290 0.08753 0.09165 0.09752 0.09956 Eigenvalues --- 0.10342 0.11412 0.13017 0.14065 0.15654 Eigenvalues --- 0.16000 0.16000 0.20378 0.32597 0.34221 Eigenvalues --- 0.34910 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39981 0.42026 Eigenvalues --- 0.45348 0.45422 RFO step: Lambda=-3.76343610D-02 EMin= 1.49119425D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.03726093 RMS(Int)= 0.00142096 Iteration 2 RMS(Cart)= 0.00103942 RMS(Int)= 0.00088477 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00088477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00158 0.00000 -0.00274 -0.00274 2.01927 R2 2.02201 0.00144 0.00000 0.00250 0.00250 2.02451 R3 2.64912 -0.02642 0.00000 -0.03780 -0.03792 2.61120 R4 4.17964 0.00688 0.00000 0.03993 0.04049 4.22014 R5 4.22854 0.01505 0.00000 0.17140 0.17054 4.39909 R6 2.02201 0.00309 0.00000 0.00537 0.00537 2.02738 R7 2.64822 -0.02369 0.00000 -0.03382 -0.03401 2.61421 R8 2.02211 0.00102 0.00000 0.00057 0.00022 2.02233 R9 2.02201 -0.00151 0.00000 -0.00262 -0.00262 2.01939 R10 4.13408 0.00673 0.00000 0.05509 0.05534 4.18943 R11 4.05625 0.01321 0.00000 0.13089 0.13067 4.18692 R12 4.15715 0.00760 0.00000 0.10147 0.10176 4.25891 R13 2.02419 -0.00888 0.00000 -0.01792 -0.01795 2.00623 R14 2.02201 0.00172 0.00000 0.00299 0.00299 2.02500 R15 2.64655 -0.02063 0.00000 -0.03020 -0.03006 2.61649 R16 2.02201 0.00258 0.00000 0.00448 0.00448 2.02649 R17 2.64901 -0.02041 0.00000 -0.03010 -0.02992 2.61909 R18 2.02201 0.00179 0.00000 0.00310 0.00310 2.02511 R19 2.02276 -0.00682 0.00000 -0.01287 -0.01250 2.01026 A1 2.09418 -0.00319 0.00000 -0.01635 -0.01831 2.07587 A2 2.09530 -0.00044 0.00000 0.00435 0.00216 2.09746 A3 1.51308 0.00609 0.00000 0.04137 0.04163 1.55471 A4 1.99842 0.00325 0.00000 0.02576 0.02527 2.02369 A5 2.09371 0.00361 0.00000 0.01188 0.01046 2.10417 A6 1.58898 0.00519 0.00000 0.02894 0.02878 1.61776 A7 1.36902 0.00403 0.00000 0.02651 0.02660 1.39562 A8 1.61139 0.00228 0.00000 0.02801 0.02718 1.63857 A9 1.35555 0.00709 0.00000 0.04623 0.04591 1.40146 A10 2.09405 -0.00160 0.00000 -0.00880 -0.00901 2.08504 A11 2.09507 0.00307 0.00000 0.01711 0.01528 2.11034 A12 2.09406 -0.00147 0.00000 -0.00834 -0.00856 2.08551 A13 2.09529 0.00299 0.00000 0.00560 0.00479 2.10008 A14 2.09356 0.00061 0.00000 0.00813 0.00551 2.09906 A15 1.61051 0.00546 0.00000 0.03947 0.03932 1.64983 A16 1.38255 0.00942 0.00000 0.05940 0.05905 1.44160 A17 2.09433 -0.00354 0.00000 -0.01325 -0.01427 2.08006 A18 1.63311 -0.00268 0.00000 -0.00252 -0.00269 1.63041 A19 1.46379 0.00847 0.00000 0.05074 0.05057 1.51436 A20 1.96251 0.00491 0.00000 0.03447 0.03382 1.99634 A21 1.68515 0.00246 0.00000 0.02110 0.02173 1.70688 A22 1.73191 -0.00082 0.00000 0.01335 0.01233 1.74424 A23 2.09380 -0.00549 0.00000 -0.02792 -0.02998 2.06382 A24 2.09393 0.00297 0.00000 0.01600 0.01491 2.10884 A25 2.09541 0.00259 0.00000 0.01273 0.01196 2.10738 A26 1.62082 -0.00046 0.00000 -0.02108 -0.02149 1.59933 A27 2.09476 -0.00160 0.00000 -0.00889 -0.00934 2.08542 A28 2.09366 0.00359 0.00000 0.01913 0.01772 2.11138 A29 2.09476 -0.00199 0.00000 -0.01029 -0.01071 2.08406 A30 1.66327 0.00406 0.00000 0.03648 0.03586 1.69912 A31 1.70883 0.00230 0.00000 0.01808 0.01774 1.72657 A32 2.09359 0.00234 0.00000 0.01324 0.01121 2.10481 A33 2.09314 0.00457 0.00000 0.01071 0.00706 2.10020 A34 2.09637 -0.00708 0.00000 -0.02582 -0.02960 2.06677 D1 3.14021 0.00783 0.00000 0.05452 0.05450 -3.08848 D2 -0.00083 0.01506 0.00000 0.12704 0.12707 0.12624 D3 -0.00260 -0.00808 0.00000 -0.05998 -0.05996 -0.06256 D4 3.13955 -0.00085 0.00000 0.01255 0.01261 -3.13102 D5 1.61262 -0.00052 0.00000 -0.00952 -0.00953 1.60310 D6 -1.52841 0.00671 0.00000 0.06300 0.06304 -1.46537 D7 1.19691 0.00027 0.00000 0.00004 0.00005 1.19696 D8 -1.94412 0.00749 0.00000 0.07256 0.07261 -1.87151 D9 -1.01463 -0.00444 0.00000 -0.03225 -0.03197 -1.04661 D10 1.10201 -0.00071 0.00000 -0.00716 -0.00767 1.09435 D11 -3.10866 -0.00088 0.00000 -0.01374 -0.01364 -3.12229 D12 -0.99201 0.00285 0.00000 0.01135 0.01067 -0.98134 D13 1.07940 -0.00490 0.00000 -0.02854 -0.02840 1.05100 D14 -3.08714 -0.00117 0.00000 -0.00346 -0.00409 -3.09123 D15 3.13523 -0.00262 0.00000 -0.02984 -0.02992 3.10531 D16 -0.00086 -0.01590 0.00000 -0.13166 -0.13196 -0.13282 D17 1.46930 -0.00300 0.00000 -0.05053 -0.05062 1.41868 D18 1.91555 -0.00511 0.00000 -0.05952 -0.05932 1.85623 D19 -0.00580 0.00460 0.00000 0.04269 0.04267 0.03686 D20 3.14129 -0.00868 0.00000 -0.05913 -0.05937 3.08192 D21 -1.67173 0.00422 0.00000 0.02199 0.02196 -1.64976 D22 -1.22549 0.00211 0.00000 0.01300 0.01327 -1.21222 D23 -3.11185 0.00042 0.00000 0.00327 0.00326 -3.10859 D24 -0.98309 0.00357 0.00000 0.02524 0.02506 -0.95803 D25 1.07160 -0.00289 0.00000 -0.00592 -0.00545 1.06614 D26 -3.08283 0.00026 0.00000 0.01605 0.01634 -3.06649 D27 -1.01945 0.00034 0.00000 0.00666 0.00751 -1.01194 D28 1.10931 0.00349 0.00000 0.02862 0.02930 1.13861 D29 1.00649 -0.00310 0.00000 -0.03887 -0.03911 0.96738 D30 -1.11335 -0.00896 0.00000 -0.07953 -0.07792 -1.19127 D31 2.01847 -0.00074 0.00000 0.01627 0.01640 2.03487 D32 -1.80257 0.00087 0.00000 0.01577 0.01582 -1.78675 D33 1.33818 -0.00642 0.00000 -0.05719 -0.05707 1.28110 D34 -3.13394 -0.00410 0.00000 -0.04241 -0.04262 3.10663 D35 0.00680 -0.01140 0.00000 -0.11536 -0.11551 -0.10870 D36 -0.00214 0.00408 0.00000 0.05325 0.05383 0.05169 D37 3.13861 -0.00322 0.00000 -0.01970 -0.01906 3.11955 D38 -1.35818 0.00547 0.00000 0.04891 0.04877 -1.30941 D39 3.13963 -0.00022 0.00000 0.00249 0.00236 -3.14119 D40 0.01243 0.01404 0.00000 0.15190 0.15226 0.16470 D41 1.78256 -0.00183 0.00000 -0.02404 -0.02406 1.75850 D42 -0.00281 -0.00752 0.00000 -0.07046 -0.07047 -0.07328 D43 -3.13001 0.00674 0.00000 0.07895 0.07943 -3.05058 Item Value Threshold Converged? Maximum Force 0.026424 0.000450 NO RMS Force 0.007218 0.000300 NO Maximum Displacement 0.167253 0.001800 NO RMS Displacement 0.037584 0.001200 NO Predicted change in Energy=-2.144202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308250 0.687638 2.752605 2 1 0 0.226196 1.752755 2.777018 3 1 0 1.282459 0.243485 2.715454 4 6 0 -0.817349 -0.099348 2.904341 5 1 0 -0.715542 -1.167104 2.927168 6 6 0 -2.079713 0.465326 2.940764 7 1 0 -2.947190 -0.155640 3.025308 8 1 0 -2.193983 1.527303 2.973686 9 6 0 -2.256775 0.640400 0.737844 10 1 0 -2.215577 -0.406641 0.908477 11 1 0 -3.218651 1.111665 0.706306 12 6 0 -1.106562 1.360166 0.462127 13 1 0 -1.177023 2.411219 0.261371 14 6 0 0.141941 0.761887 0.526844 15 1 0 1.028302 1.324799 0.312582 16 1 0 0.227233 -0.292146 0.642496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068552 0.000000 3 H 1.071324 1.843198 0.000000 4 C 1.381790 2.129668 2.135979 0.000000 5 H 2.125721 3.071644 2.454912 1.072842 0.000000 6 C 2.405658 2.646035 3.377007 1.383382 2.127434 7 H 3.373926 3.711334 4.259723 2.134016 2.452131 8 H 2.648600 2.438601 3.714905 2.132118 3.073725 9 C 3.262031 3.400105 4.073654 2.704235 3.230420 10 H 3.311790 3.757219 3.990499 2.456205 2.627456 11 H 4.099533 4.070113 5.005038 3.473350 4.048528 12 C 2.774937 2.699832 3.468700 2.859761 3.551960 13 H 3.373872 2.954840 4.095197 3.663004 4.485959 14 C 2.233200 2.460122 2.521811 2.704524 3.196535 15 H 2.622625 2.626779 2.647193 3.485949 4.010815 16 H 2.327896 2.955978 2.386955 2.498853 2.621851 6 7 8 9 10 6 C 0.000000 7 H 1.070170 0.000000 8 H 1.068615 1.844528 0.000000 9 C 2.216948 2.518501 2.406145 0.000000 10 H 2.215621 2.253716 2.829434 1.061653 0.000000 11 H 2.589930 2.656601 2.522640 1.071583 1.830924 12 C 2.809164 3.500783 2.741961 1.384584 2.133249 13 H 3.432272 4.166726 3.028558 2.128072 3.072079 14 C 3.294041 4.077611 3.468349 2.411041 2.658757 15 H 4.160023 5.035387 4.183970 3.382452 3.725013 16 H 3.343321 3.971573 3.821928 2.655001 2.459913 11 12 13 14 15 11 H 0.000000 12 C 2.140630 0.000000 13 H 2.460701 1.072371 0.000000 14 C 3.383509 1.385961 2.128483 0.000000 15 H 4.270487 2.140387 2.458941 1.071641 0.000000 16 H 3.721407 2.131121 3.070077 1.063783 1.834411 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 -0.986995 -1.271606 0.324396 2 1 0 -0.672653 -1.236037 1.345047 3 1 0 -1.111058 -2.225684 -0.146857 4 6 0 -1.356894 -0.111754 -0.329255 5 1 0 -1.717279 -0.166646 -1.338263 6 6 0 -1.188442 1.124925 0.267399 7 1 0 -1.447337 2.019230 -0.260290 8 1 0 -0.882527 1.192871 1.289033 9 6 0 0.960331 1.280338 -0.255556 10 1 0 0.467443 1.286018 -1.195842 11 1 0 1.157870 2.220479 0.219212 12 6 0 1.426175 0.098055 0.294234 13 1 0 1.949486 0.121246 1.229962 14 6 0 1.151440 -1.122672 -0.301778 15 1 0 1.514728 -2.034118 0.129154 16 1 0 0.707640 -1.161083 -1.267801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5845180 3.7626000 2.3851694 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 229.4916305657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.95D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996309 -0.001830 0.005064 0.085674 Ang= -9.85 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591950398 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0016 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 -0.009038759 -0.009960742 -0.031034386 2 1 0.004241783 0.000866650 0.011877810 3 1 0.002468511 0.003283749 0.007157042 4 6 -0.000477966 0.017725164 0.039601161 5 1 -0.000000826 -0.001542644 -0.001534754 6 6 0.011738666 -0.004511498 -0.028505750 7 1 -0.002964527 0.002779871 0.007693387 8 1 -0.002391382 -0.000103087 0.014483538 9 6 0.010029460 0.013480783 0.023993459 10 1 -0.004959781 -0.007391302 -0.024241480 11 1 -0.002138591 -0.002849434 -0.004325708 12 6 -0.002314056 -0.019584908 -0.022336467 13 1 -0.000019437 0.001736236 0.001481050 14 6 -0.008337845 0.013155828 0.026815008 15 1 0.001769409 -0.002595387 -0.003326223 16 1 0.002395340 -0.004489278 -0.017797687 ------------------------------------------------------------------- Cartesian Forces: Max 0.039601161 RMS 0.013146504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010800572 RMS 0.003784005 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.13D-02 DEPred=-2.14D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 5.0454D-01 1.4140D+00 Trust test= 9.94D-01 RLast= 4.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01423 0.02067 0.02075 0.02395 0.02655 Eigenvalues --- 0.02839 0.03414 0.03642 0.03913 0.04966 Eigenvalues --- 0.05122 0.05767 0.06880 0.07350 0.07744 Eigenvalues --- 0.08564 0.08857 0.09345 0.09570 0.09659 Eigenvalues --- 0.10073 0.11558 0.12946 0.14049 0.15652 Eigenvalues --- 0.15946 0.15968 0.20299 0.32682 0.34563 Eigenvalues --- 0.35257 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.40220 0.42354 Eigenvalues --- 0.45358 0.47266 RFO step: Lambda=-1.32990057D-02 EMin= 1.42279571D-02 Quartic linear search produced a step of 1.52511. Iteration 1 RMS(Cart)= 0.05428393 RMS(Int)= 0.02485789 Iteration 2 RMS(Cart)= 0.01829203 RMS(Int)= 0.00661125 Iteration 3 RMS(Cart)= 0.00042177 RMS(Int)= 0.00658840 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00658840 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00658840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01927 0.00081 -0.00417 0.01017 0.00600 2.02527 R2 2.02451 0.00064 0.00382 -0.00082 0.00299 2.02750 R3 2.61120 -0.00620 -0.05783 0.04390 -0.01511 2.59610 R4 4.22014 -0.00212 0.06176 -0.20460 -0.13813 4.08201 R5 4.39909 0.00955 0.26010 0.08851 0.33968 4.73876 R6 2.02738 0.00150 0.00819 -0.00091 0.00728 2.03466 R7 2.61421 -0.00786 -0.05187 0.02662 -0.02701 2.58721 R8 2.02233 0.00125 0.00034 0.00746 0.00416 2.02649 R9 2.01939 0.00060 -0.00399 0.00865 0.00466 2.02405 R10 4.18943 -0.00081 0.08440 -0.12940 -0.04209 4.14734 R11 4.18692 0.00883 0.19929 0.08265 0.27879 4.46570 R12 4.25891 0.00620 0.15519 0.10457 0.26230 4.52120 R13 2.00623 -0.00008 -0.02738 0.02656 0.00176 2.00800 R14 2.02500 0.00079 0.00456 -0.00077 0.00379 2.02879 R15 2.61649 -0.00690 -0.04585 0.01702 -0.02749 2.58899 R16 2.02649 0.00143 0.00683 0.00030 0.00714 2.03362 R17 2.61909 -0.00533 -0.04563 0.02593 -0.01805 2.60104 R18 2.02511 0.00077 0.00473 -0.00116 0.00357 2.02868 R19 2.01026 0.00029 -0.01907 0.02543 0.01408 2.02434 A1 2.07587 -0.00266 -0.02792 -0.01421 -0.05402 2.02185 A2 2.09746 -0.00076 0.00329 0.00439 -0.00512 2.09234 A3 1.55471 0.00384 0.06348 0.02164 0.09032 1.64503 A4 2.02369 0.00328 0.03854 0.02828 0.05917 2.08287 A5 2.10417 0.00234 0.01595 0.00214 0.00918 2.11335 A6 1.61776 0.00394 0.04389 0.02458 0.06615 1.68390 A7 1.39562 0.00291 0.04057 0.02095 0.06343 1.45906 A8 1.63857 0.00145 0.04145 0.02051 0.05527 1.69384 A9 1.40146 0.00371 0.07002 0.01682 0.08841 1.48987 A10 2.08504 -0.00106 -0.01375 -0.01089 -0.02589 2.05915 A11 2.11034 0.00184 0.02330 0.02055 0.03354 2.14389 A12 2.08551 -0.00108 -0.01305 -0.01242 -0.02724 2.05827 A13 2.10008 0.00215 0.00731 0.00198 0.00149 2.10157 A14 2.09906 -0.00009 0.00840 0.00404 -0.00304 2.09603 A15 1.64983 0.00338 0.05997 0.00980 0.06760 1.71743 A16 1.44160 0.00511 0.09006 0.02351 0.11314 1.55475 A17 2.08006 -0.00283 -0.02176 -0.01285 -0.04159 2.03847 A18 1.63041 -0.00057 -0.00411 0.03726 0.03096 1.66137 A19 1.51436 0.00497 0.07712 0.02379 0.10375 1.61811 A20 1.99634 0.00429 0.05158 0.03100 0.07608 2.07242 A21 1.70688 0.00131 0.03314 0.00766 0.04681 1.75370 A22 1.74424 -0.00113 0.01880 -0.00990 0.00310 1.74734 A23 2.06382 -0.00352 -0.04572 -0.01382 -0.07759 1.98623 A24 2.10884 0.00150 0.02274 0.00690 0.02109 2.12993 A25 2.10738 0.00156 0.01825 -0.00113 0.01113 2.11851 A26 1.59933 -0.00375 -0.03277 -0.08587 -0.11930 1.48003 A27 2.08542 -0.00160 -0.01425 -0.00895 -0.02687 2.05855 A28 2.11138 0.00286 0.02703 0.01154 0.03313 2.14452 A29 2.08406 -0.00153 -0.01633 -0.00496 -0.02450 2.05956 A30 1.69912 0.00166 0.05468 -0.00884 0.04325 1.74238 A31 1.72657 0.00062 0.02706 -0.00656 0.01815 1.74471 A32 2.10481 0.00144 0.01710 -0.00577 0.00028 2.10509 A33 2.10020 0.00164 0.01077 -0.00770 -0.02399 2.07621 A34 2.06677 -0.00445 -0.04514 -0.00593 -0.08024 1.98653 D1 -3.08848 0.00508 0.08312 0.01941 0.10175 -2.98673 D2 0.12624 0.00985 0.19379 0.06377 0.25670 0.38294 D3 -0.06256 -0.00593 -0.09144 -0.05925 -0.14935 -0.21190 D4 -3.13102 -0.00115 0.01923 -0.01490 0.00560 -3.12542 D5 1.60310 -0.00016 -0.01453 -0.01799 -0.03534 1.56776 D6 -1.46537 0.00461 0.09614 0.02637 0.11961 -1.34576 D7 1.19696 -0.00074 0.00007 -0.02315 -0.01858 1.17838 D8 -1.87151 0.00403 0.11074 0.02121 0.13637 -1.73514 D9 -1.04661 -0.00297 -0.04876 -0.00759 -0.05254 -1.09914 D10 1.09435 -0.00086 -0.01169 -0.01766 -0.03411 1.06024 D11 -3.12229 -0.00052 -0.02080 0.00548 -0.01259 -3.13488 D12 -0.98134 0.00159 0.01627 -0.00459 0.00584 -0.97550 D13 1.05100 -0.00344 -0.04331 -0.00127 -0.04114 1.00986 D14 -3.09123 -0.00133 -0.00624 -0.01133 -0.02271 -3.11394 D15 3.10531 -0.00141 -0.04563 -0.00256 -0.04813 3.05718 D16 -0.13282 -0.01080 -0.20125 -0.08580 -0.28683 -0.41965 D17 1.41868 -0.00308 -0.07720 -0.05224 -0.12622 1.29246 D18 1.85623 -0.00285 -0.09047 -0.03560 -0.12687 1.72936 D19 0.03686 0.00337 0.06507 0.04174 0.10669 0.14356 D20 3.08192 -0.00603 -0.09055 -0.04150 -0.13201 2.94991 D21 -1.64976 0.00169 0.03350 -0.00793 0.02860 -1.62116 D22 -1.21222 0.00192 0.02024 0.00870 0.02795 -1.18427 D23 -3.10859 0.00060 0.00497 0.03063 0.03854 -3.07005 D24 -0.95803 0.00232 0.03822 0.02898 0.06642 -0.89161 D25 1.06614 -0.00190 -0.00832 0.02272 0.02088 1.08702 D26 -3.06649 -0.00017 0.02493 0.02107 0.04876 -3.01773 D27 -1.01194 0.00073 0.01145 0.03589 0.05301 -0.95893 D28 1.13861 0.00246 0.04469 0.03424 0.08089 1.21951 D29 0.96738 -0.00320 -0.05964 -0.08458 -0.14076 0.82662 D30 -1.19127 -0.00588 -0.11884 -0.08543 -0.18895 -1.38021 D31 2.03487 0.00027 0.02502 0.02266 0.05227 2.08714 D32 -1.78675 0.00155 0.02412 0.04898 0.07306 -1.71369 D33 1.28110 -0.00271 -0.08704 0.01133 -0.07427 1.20683 D34 3.10663 -0.00363 -0.06499 -0.06009 -0.12676 2.97986 D35 -0.10870 -0.00789 -0.17616 -0.09774 -0.27409 -0.38280 D36 0.05169 0.00292 0.08210 0.05130 0.13666 0.18836 D37 3.11955 -0.00134 -0.02907 0.01365 -0.01066 3.10889 D38 -1.30941 0.00162 0.07439 -0.03228 0.03951 -1.26990 D39 -3.14119 -0.00062 0.00360 -0.01703 -0.01112 3.13087 D40 0.16470 0.00959 0.23222 0.12213 0.35275 0.51745 D41 1.75850 -0.00265 -0.03669 -0.07007 -0.10800 1.65050 D42 -0.07328 -0.00489 -0.10748 -0.05481 -0.15863 -0.23191 D43 -3.05058 0.00533 0.12114 0.08434 0.20524 -2.84533 Item Value Threshold Converged? Maximum Force 0.010801 0.000450 NO RMS Force 0.003784 0.000300 NO Maximum Displacement 0.390976 0.001800 NO RMS Displacement 0.068718 0.001200 NO Predicted change in Energy=-1.915552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315531 0.704852 2.726478 2 1 0 0.278148 1.771015 2.828926 3 1 0 1.293883 0.265758 2.760463 4 6 0 -0.808015 -0.046260 2.973040 5 1 0 -0.702827 -1.117354 3.004091 6 6 0 -2.073938 0.472542 2.921176 7 1 0 -2.927351 -0.165033 3.044310 8 1 0 -2.230515 1.522198 3.065815 9 6 0 -2.263271 0.638807 0.741011 10 1 0 -2.310734 -0.422701 0.747023 11 1 0 -3.222400 1.114982 0.664054 12 6 0 -1.106662 1.312914 0.449753 13 1 0 -1.164949 2.378713 0.312762 14 6 0 0.140758 0.744539 0.573821 15 1 0 1.023241 1.303389 0.326067 16 1 0 0.245117 -0.312600 0.435600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071726 0.000000 3 H 1.072908 1.817196 0.000000 4 C 1.373796 2.122029 2.135537 0.000000 5 H 2.105839 3.055433 2.441148 1.076695 0.000000 6 C 2.408617 2.688280 3.377989 1.369090 2.101093 7 H 3.372536 3.750986 4.252642 2.123858 2.420132 8 H 2.695469 2.532078 3.754099 2.119475 3.050389 9 C 3.255251 3.478519 4.107395 2.751189 3.261996 10 H 3.476620 3.981083 4.185831 2.712015 2.856968 11 H 4.115672 4.167840 5.051032 3.536829 4.099677 12 C 2.752426 2.790702 3.492640 2.881583 3.548793 13 H 3.289325 2.963597 4.062225 3.617316 4.436135 14 C 2.160105 2.481537 2.518002 2.698478 3.175610 15 H 2.573144 2.652949 2.660114 3.490202 4.001390 16 H 2.507645 3.173412 2.615224 2.760185 2.853659 6 7 8 9 10 6 C 0.000000 7 H 1.072370 0.000000 8 H 1.071080 1.825593 0.000000 9 C 2.194677 2.528310 2.487200 0.000000 10 H 2.363149 2.392517 3.027517 1.062585 0.000000 11 H 2.612717 2.718661 2.630231 1.073589 1.789549 12 C 2.783842 3.497280 2.854930 1.370035 2.133194 13 H 3.356124 4.127719 3.073816 2.101662 3.057667 14 C 3.238663 4.042763 3.526716 2.412154 2.720710 15 H 4.125217 5.015206 4.259228 3.378611 3.777828 16 H 3.488918 4.109951 4.051328 2.700085 2.577107 11 12 13 14 15 11 H 0.000000 12 C 2.135754 0.000000 13 H 2.439985 1.076147 0.000000 14 C 3.384701 1.376409 2.107973 0.000000 15 H 4.263238 2.133513 2.438171 1.073532 0.000000 16 H 3.756841 2.114191 3.040813 1.071232 1.796913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077683 -1.183727 0.289541 2 1 0 -0.874395 -1.218540 1.341234 3 1 0 -1.342498 -2.117945 -0.166795 4 6 0 -1.395450 0.012331 -0.306936 5 1 0 -1.735085 -0.007120 -1.328475 6 6 0 -1.059013 1.224178 0.234030 7 1 0 -1.257859 2.131720 -0.301511 8 1 0 -0.887142 1.312936 1.287499 9 6 0 1.088136 1.192641 -0.219143 10 1 0 0.792242 1.321594 -1.231520 11 1 0 1.402098 2.100864 0.259554 12 6 0 1.423377 -0.034577 0.289331 13 1 0 1.857306 -0.071317 1.273429 14 6 0 1.006351 -1.217417 -0.277661 15 1 0 1.298876 -2.159602 0.145644 16 1 0 0.832154 -1.253164 -1.334031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857506 3.7810625 2.3787964 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 229.5589063209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998837 -0.002227 0.009354 0.047252 Ang= -5.53 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612973044 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0015 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 0.005541689 0.004940291 -0.028030084 2 1 0.001387883 0.000600239 0.003696120 3 1 0.000140781 -0.000124893 0.004211777 4 6 -0.005708221 -0.010637903 0.015983421 5 1 0.000379121 0.000152539 -0.000830991 6 6 -0.000724280 0.004021531 -0.010442891 7 1 -0.000855969 0.001200524 0.004685231 8 1 -0.001832936 0.000117967 0.002766243 9 6 -0.002489136 0.000226176 0.010853262 10 1 0.002380538 -0.007200012 -0.009090318 11 1 0.000813308 0.002796433 -0.000283679 12 6 -0.009237206 0.008937278 -0.009868538 13 1 -0.000248751 0.000386129 0.001545783 14 6 0.010263375 -0.005462493 0.013464024 15 1 -0.000449953 0.002243934 -0.000334698 16 1 0.000639760 -0.002197739 0.001675338 ------------------------------------------------------------------- Cartesian Forces: Max 0.028030084 RMS 0.006930138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012183438 RMS 0.002430277 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.10D-02 DEPred=-1.92D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1200D+00 Trust test= 1.10D+00 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.01970 0.02091 0.02132 0.02634 Eigenvalues --- 0.03024 0.03199 0.03678 0.04179 0.05218 Eigenvalues --- 0.05423 0.05707 0.07000 0.07592 0.07650 Eigenvalues --- 0.08343 0.08656 0.09330 0.09585 0.09721 Eigenvalues --- 0.09861 0.12072 0.13556 0.13919 0.15431 Eigenvalues --- 0.15536 0.15739 0.20206 0.32126 0.34198 Eigenvalues --- 0.35258 0.37171 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37301 0.40417 0.42756 Eigenvalues --- 0.45401 0.49954 RFO step: Lambda=-4.66399314D-03 EMin= 1.37896061D-02 Quartic linear search produced a step of 0.22411. Iteration 1 RMS(Cart)= 0.02425473 RMS(Int)= 0.00202718 Iteration 2 RMS(Cart)= 0.00081532 RMS(Int)= 0.00180564 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00180564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02527 0.00090 0.00134 0.00183 0.00317 2.02844 R2 2.02750 0.00031 0.00067 0.00113 0.00180 2.02930 R3 2.59610 0.01108 -0.00339 0.02666 0.02308 2.61918 R4 4.08201 -0.00750 -0.03096 -0.11635 -0.14617 3.93584 R5 4.73876 -0.00291 0.07612 -0.10041 -0.02666 4.71210 R6 2.03466 -0.00014 0.00163 -0.00025 0.00138 2.03604 R7 2.58721 0.00370 -0.00605 0.00603 -0.00039 2.58682 R8 2.02649 -0.00009 0.00093 0.00168 0.00158 2.02807 R9 2.02405 0.00076 0.00104 0.00152 0.00256 2.02661 R10 4.14734 -0.00298 -0.00943 -0.02710 -0.03574 4.11160 R11 4.46570 0.00192 0.06248 0.05165 0.11304 4.57874 R12 4.52120 0.00370 0.05878 0.09758 0.15726 4.67846 R13 2.00800 0.00549 0.00039 0.01179 0.01321 2.02120 R14 2.02879 0.00053 0.00085 0.00184 0.00269 2.03148 R15 2.58899 0.00301 -0.00616 0.00316 -0.00278 2.58621 R16 2.03362 0.00020 0.00160 0.00069 0.00229 2.03592 R17 2.60104 0.01218 -0.00405 0.02945 0.02575 2.62678 R18 2.02868 0.00088 0.00080 0.00296 0.00377 2.03245 R19 2.02434 0.00333 0.00315 0.00816 0.01343 2.03776 A1 2.02185 -0.00033 -0.01211 -0.00739 -0.02376 1.99808 A2 2.09234 0.00014 -0.00115 0.00248 -0.00328 2.08907 A3 1.64503 0.00064 0.02024 0.01002 0.03151 1.67653 A4 2.08287 0.00162 0.01326 0.02138 0.03236 2.11523 A5 2.11335 -0.00126 0.00206 -0.01927 -0.02112 2.09223 A6 1.68390 0.00189 0.01482 0.02564 0.04037 1.72427 A7 1.45906 0.00105 0.01422 0.01384 0.02888 1.48794 A8 1.69384 0.00156 0.01239 0.03228 0.04336 1.73720 A9 1.48987 0.00099 0.01981 0.02576 0.04665 1.53652 A10 2.05915 0.00045 -0.00580 0.00101 -0.00556 2.05359 A11 2.14389 -0.00260 0.00752 -0.01856 -0.01386 2.13003 A12 2.05827 0.00182 -0.00610 0.00952 0.00230 2.06057 A13 2.10157 -0.00172 0.00033 -0.01134 -0.01375 2.08782 A14 2.09603 0.00165 -0.00068 0.00921 0.00414 2.10017 A15 1.71743 0.00170 0.01515 0.01300 0.02792 1.74535 A16 1.55475 -0.00015 0.02536 0.00559 0.03172 1.58647 A17 2.03847 -0.00070 -0.00932 -0.01182 -0.02353 2.01494 A18 1.66137 0.00118 0.00694 0.02226 0.02844 1.68982 A19 1.61811 -0.00055 0.02325 0.00736 0.03166 1.64976 A20 2.07242 0.00075 0.01705 0.00633 0.02130 2.09372 A21 1.75370 0.00024 0.01049 -0.00503 0.00658 1.76028 A22 1.74734 0.00020 0.00070 0.00366 0.00355 1.75090 A23 1.98623 0.00225 -0.01739 0.01910 -0.00350 1.98273 A24 2.12993 -0.00084 0.00473 -0.01009 -0.00846 2.12147 A25 2.11851 -0.00189 0.00250 -0.01999 -0.01901 2.09950 A26 1.48003 -0.00311 -0.02674 -0.04084 -0.06718 1.41285 A27 2.05855 0.00034 -0.00602 0.00227 -0.00517 2.05338 A28 2.14452 -0.00135 0.00743 -0.01640 -0.01082 2.13370 A29 2.05956 0.00072 -0.00549 0.00563 -0.00112 2.05844 A30 1.74238 0.00008 0.00969 0.01432 0.02379 1.76617 A31 1.74471 -0.00029 0.00407 -0.00546 -0.00167 1.74305 A32 2.10509 -0.00126 0.00006 -0.02080 -0.02289 2.08221 A33 2.07621 0.00046 -0.00538 0.00779 -0.00393 2.07227 A34 1.98653 0.00033 -0.01798 0.00856 -0.01594 1.97059 D1 -2.98673 0.00159 0.02280 0.02323 0.04575 -2.94098 D2 0.38294 0.00307 0.05753 0.06309 0.11996 0.50290 D3 -0.21190 -0.00308 -0.03347 -0.05498 -0.08710 -0.29901 D4 -3.12542 -0.00160 0.00126 -0.01512 -0.01289 -3.13831 D5 1.56776 -0.00013 -0.00792 -0.00849 -0.01711 1.55065 D6 -1.34576 0.00135 0.02681 0.03137 0.05710 -1.28866 D7 1.17838 -0.00098 -0.00416 -0.01872 -0.02205 1.15633 D8 -1.73514 0.00050 0.03056 0.02114 0.05216 -1.68297 D9 -1.09914 0.00029 -0.01177 -0.00181 -0.01280 -1.11194 D10 1.06024 -0.00113 -0.00764 -0.02109 -0.02997 1.03027 D11 -3.13488 0.00026 -0.00282 0.00046 -0.00135 -3.13623 D12 -0.97550 -0.00116 0.00131 -0.01882 -0.01852 -0.99402 D13 1.00986 0.00080 -0.00922 0.00779 -0.00069 1.00918 D14 -3.11394 -0.00061 -0.00509 -0.01149 -0.01786 -3.13180 D15 3.05718 -0.00035 -0.01079 -0.01168 -0.02269 3.03449 D16 -0.41965 -0.00312 -0.06428 -0.06200 -0.12602 -0.54567 D17 1.29246 -0.00236 -0.02829 -0.04331 -0.07008 1.22238 D18 1.72936 -0.00172 -0.02843 -0.04722 -0.07584 1.65353 D19 0.14356 0.00130 0.02391 0.02920 0.05278 0.19634 D20 2.94991 -0.00147 -0.02958 -0.02112 -0.05055 2.89936 D21 -1.62116 -0.00071 0.00641 -0.00242 0.00540 -1.61577 D22 -1.18427 -0.00007 0.00626 -0.00633 -0.00036 -1.18462 D23 -3.07005 -0.00050 0.00864 0.00996 0.01977 -3.05028 D24 -0.89161 -0.00238 0.01489 -0.01197 0.00287 -0.88875 D25 1.08702 0.00066 0.00468 0.01394 0.02051 1.10753 D26 -3.01773 -0.00122 0.01093 -0.00799 0.00361 -3.01412 D27 -0.95893 0.00132 0.01188 0.02271 0.03609 -0.92283 D28 1.21951 -0.00056 0.01813 0.00078 0.01919 1.23870 D29 0.82662 0.00045 -0.03154 -0.00983 -0.03992 0.78670 D30 -1.38021 -0.00054 -0.04234 -0.01460 -0.05349 -1.43370 D31 2.08714 0.00135 0.01171 0.02445 0.03790 2.12504 D32 -1.71369 0.00069 0.01637 0.02876 0.04521 -1.66849 D33 1.20683 -0.00074 -0.01664 -0.01548 -0.03138 1.17545 D34 2.97986 -0.00089 -0.02841 -0.01753 -0.04614 2.93372 D35 -0.38280 -0.00231 -0.06143 -0.06176 -0.12273 -0.50553 D36 0.18836 0.00036 0.03063 0.01715 0.04823 0.23659 D37 3.10889 -0.00106 -0.00239 -0.02708 -0.02836 3.08053 D38 -1.26990 -0.00026 0.00885 0.00819 0.01622 -1.25368 D39 3.13087 0.00051 -0.00249 0.01291 0.01114 -3.14117 D40 0.51745 0.00140 0.07905 0.01966 0.09815 0.61560 D41 1.65050 -0.00173 -0.02420 -0.03648 -0.06107 1.58944 D42 -0.23191 -0.00096 -0.03555 -0.03176 -0.06615 -0.29805 D43 -2.84533 -0.00007 0.04600 -0.02501 0.02087 -2.82447 Item Value Threshold Converged? Maximum Force 0.012183 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.136274 0.001800 NO RMS Displacement 0.024255 0.001200 NO Predicted change in Energy=-3.391606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315139 0.709638 2.680140 2 1 0 0.296638 1.775351 2.807074 3 1 0 1.291206 0.268940 2.759213 4 6 0 -0.807956 -0.038949 2.995268 5 1 0 -0.699207 -1.109997 3.038597 6 6 0 -2.072856 0.476831 2.906678 7 1 0 -2.919257 -0.163953 3.064081 8 1 0 -2.245786 1.520403 3.083233 9 6 0 -2.266277 0.634073 0.745241 10 1 0 -2.327983 -0.431400 0.674910 11 1 0 -3.218155 1.126739 0.662440 12 6 0 -1.112682 1.306012 0.444116 13 1 0 -1.169457 2.377281 0.344796 14 6 0 0.143293 0.732464 0.604612 15 1 0 1.018996 1.304123 0.353406 16 1 0 0.260362 -0.321794 0.410586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 H 1.073859 1.805749 0.000000 4 C 1.386012 2.132423 2.134713 0.000000 5 H 2.113873 3.061134 2.437472 1.077427 0.000000 6 C 2.409987 2.703807 3.373703 1.368885 2.102935 7 H 3.372223 3.764164 4.243623 2.116117 2.413353 8 H 2.716277 2.570054 3.765827 2.122892 3.051705 9 C 3.226957 3.481696 4.104277 2.764467 3.279782 10 H 3.508420 4.037884 4.234776 2.801528 2.949648 11 H 4.090141 4.168203 5.046445 3.551052 4.122403 12 C 2.719217 2.791063 3.494835 2.900027 3.569229 13 H 3.230927 2.928236 4.040962 3.604698 4.431569 14 C 2.082755 2.441714 2.484927 2.686110 3.166821 15 H 2.502503 2.600836 2.633175 3.481527 3.998806 16 H 2.493537 3.184727 2.632044 2.811030 2.906627 6 7 8 9 10 6 C 0.000000 7 H 1.073208 0.000000 8 H 1.072436 1.814107 0.000000 9 C 2.175763 2.537764 2.500442 0.000000 10 H 2.422965 2.475736 3.101018 1.069573 0.000000 11 H 2.602056 2.742828 2.638316 1.075010 1.794536 12 C 2.770142 3.505528 2.880074 1.368561 2.132797 13 H 3.315279 4.112685 3.064597 2.098129 3.056117 14 C 3.205647 4.028866 3.531587 2.415675 2.732532 15 H 4.094283 5.001284 4.261165 3.375725 3.783870 16 H 3.508872 4.144385 4.100915 2.722055 2.604115 11 12 13 14 15 11 H 0.000000 12 C 2.124340 0.000000 13 H 2.421139 1.077360 0.000000 14 C 3.384986 1.390033 2.120434 0.000000 15 H 4.252107 2.133608 2.437431 1.075525 0.000000 16 H 3.776475 2.129819 3.055113 1.078337 1.795104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061813 -1.162980 0.281796 2 1 0 -0.887339 -1.216844 1.339556 3 1 0 -1.391314 -2.083502 -0.162324 4 6 0 -1.414163 0.046948 -0.295226 5 1 0 -1.764472 0.032071 -1.314006 6 6 0 -1.015571 1.246033 0.231239 7 1 0 -1.225936 2.154672 -0.299700 8 1 0 -0.873338 1.352671 1.288839 9 6 0 1.111265 1.168996 -0.221069 10 1 0 0.893925 1.308908 -1.258940 11 1 0 1.455289 2.060888 0.270686 12 6 0 1.425070 -0.063188 0.285101 13 1 0 1.821639 -0.106385 1.285887 14 6 0 0.943385 -1.240213 -0.275953 15 1 0 1.220044 -2.183287 0.160883 16 1 0 0.822467 -1.292763 -1.346200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812700 3.8270133 2.3939029 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 229.7450402982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000307 -0.000991 0.011646 Ang= 1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724562. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617670161 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0017 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 0.006150487 0.003902486 -0.026150365 2 1 -0.000190587 0.000147351 0.002422132 3 1 0.000449164 -0.000380672 0.002494656 4 6 -0.007769193 -0.007362925 0.005313725 5 1 0.000156924 0.000849023 -0.000201502 6 6 -0.000047713 -0.000150060 0.002863484 7 1 -0.001226242 0.000674678 0.002283596 8 1 -0.000341544 0.000446786 -0.002139197 9 6 -0.002377077 -0.000883800 -0.001981236 10 1 0.002800965 -0.002343307 -0.002327000 11 1 0.000664003 0.001598902 0.001391450 12 6 -0.007747724 0.006454142 -0.001432860 13 1 0.000626542 -0.000618963 0.000536527 14 6 0.010490229 -0.005460862 0.013569724 15 1 -0.000682887 0.001418780 -0.000625822 16 1 -0.000955346 0.001708440 0.003982689 ------------------------------------------------------------------- Cartesian Forces: Max 0.026150365 RMS 0.005398087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010315684 RMS 0.001999366 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.70D-03 DEPred=-3.39D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.4270D+00 1.3385D+00 Trust test= 1.38D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00950 0.01418 0.02099 0.02119 0.02610 Eigenvalues --- 0.03055 0.03189 0.03671 0.04394 0.05406 Eigenvalues --- 0.05441 0.06421 0.06855 0.07459 0.08176 Eigenvalues --- 0.08399 0.08508 0.09091 0.09592 0.09939 Eigenvalues --- 0.10297 0.12116 0.13516 0.13965 0.15190 Eigenvalues --- 0.15556 0.15850 0.20031 0.31774 0.34025 Eigenvalues --- 0.35224 0.37183 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.37306 0.40586 0.41568 Eigenvalues --- 0.45573 0.46099 RFO step: Lambda=-5.73394183D-03 EMin= 9.49739294D-03 Quartic linear search produced a step of 1.05965. Iteration 1 RMS(Cart)= 0.03230507 RMS(Int)= 0.01867904 Iteration 2 RMS(Cart)= 0.02221722 RMS(Int)= 0.00276679 Iteration 3 RMS(Cart)= 0.00025340 RMS(Int)= 0.00275462 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00275462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00044 0.00336 0.00076 0.00412 2.03256 R2 2.02930 0.00075 0.00191 0.00413 0.00604 2.03534 R3 2.61918 0.01006 0.02446 0.03030 0.05505 2.67423 R4 3.93584 -0.01032 -0.15489 -0.24701 -0.40074 3.53510 R5 4.71210 -0.00526 -0.02825 -0.14293 -0.17400 4.53810 R6 2.03604 -0.00084 0.00147 -0.00281 -0.00134 2.03470 R7 2.58682 0.00068 -0.00041 -0.00842 -0.00906 2.57776 R8 2.02807 0.00030 0.00168 0.00282 0.00390 2.03196 R9 2.02661 0.00014 0.00272 -0.00056 0.00215 2.02877 R10 4.11160 -0.00071 -0.03787 0.02002 -0.01687 4.09473 R11 4.57874 0.00014 0.11978 0.03698 0.15636 4.73510 R12 4.67846 0.00249 0.16664 0.09566 0.26265 4.94111 R13 2.02120 0.00230 0.01399 0.00315 0.01788 2.03908 R14 2.03148 0.00004 0.00285 0.00067 0.00351 2.03499 R15 2.58621 0.00149 -0.00295 -0.00550 -0.00884 2.57737 R16 2.03592 -0.00070 0.00243 -0.00251 -0.00008 2.03583 R17 2.62678 0.00844 0.02728 0.02417 0.05165 2.67844 R18 2.03245 0.00034 0.00399 0.00207 0.00606 2.03851 R19 2.03776 0.00020 0.01423 -0.00466 0.01195 2.04971 A1 1.99808 0.00027 -0.02518 -0.00938 -0.04461 1.95347 A2 2.08907 -0.00096 -0.00347 -0.01584 -0.02987 2.05920 A3 1.67653 0.00083 0.03339 0.01957 0.05402 1.73055 A4 2.11523 0.00130 0.03429 0.02911 0.06065 2.17588 A5 2.09223 -0.00060 -0.02238 -0.01612 -0.04908 2.04315 A6 1.72427 0.00048 0.04278 0.02240 0.06671 1.79098 A7 1.48794 0.00063 0.03060 0.01726 0.04958 1.53752 A8 1.73720 0.00138 0.04595 0.04367 0.08908 1.82628 A9 1.53652 0.00064 0.04943 0.03530 0.08730 1.62382 A10 2.05359 -0.00013 -0.00589 -0.00400 -0.01155 2.04204 A11 2.13003 -0.00100 -0.01469 -0.00725 -0.02511 2.10492 A12 2.06057 0.00102 0.00244 0.00426 0.00365 2.06422 A13 2.08782 -0.00048 -0.01458 0.01186 -0.00547 2.08235 A14 2.10017 0.00096 0.00439 -0.00310 -0.00242 2.09775 A15 1.74535 -0.00025 0.02958 -0.00968 0.02033 1.76568 A16 1.58647 -0.00123 0.03361 -0.01437 0.02140 1.60787 A17 2.01494 -0.00003 -0.02493 -0.00686 -0.03420 1.98074 A18 1.68982 0.00099 0.03014 0.01968 0.04858 1.73840 A19 1.64976 -0.00179 0.03355 -0.01461 0.02010 1.66987 A20 2.09372 -0.00108 0.02257 -0.01470 0.00631 2.10003 A21 1.76028 -0.00037 0.00698 -0.00958 -0.00393 1.75635 A22 1.75090 -0.00027 0.00377 -0.02272 -0.01809 1.73281 A23 1.98273 0.00185 -0.00371 0.01836 0.01099 1.99372 A24 2.12147 -0.00057 -0.00896 -0.00841 -0.02031 2.10116 A25 2.09950 -0.00090 -0.02014 0.00041 -0.02027 2.07923 A26 1.41285 -0.00085 -0.07119 -0.01756 -0.08772 1.32513 A27 2.05338 0.00078 -0.00548 0.00920 0.00148 2.05486 A28 2.13370 -0.00030 -0.01147 -0.00720 -0.02186 2.11183 A29 2.05844 -0.00049 -0.00119 -0.00613 -0.00894 2.04950 A30 1.76617 -0.00031 0.02521 0.02287 0.04797 1.81414 A31 1.74305 -0.00002 -0.00176 0.00491 0.00378 1.74683 A32 2.08221 -0.00057 -0.02425 -0.01937 -0.04619 2.03602 A33 2.07227 -0.00179 -0.00417 -0.02316 -0.03540 2.03687 A34 1.97059 0.00125 -0.01689 -0.00204 -0.02669 1.94390 D1 -2.94098 0.00099 0.04848 0.03721 0.08379 -2.85719 D2 0.50290 0.00124 0.12712 0.06285 0.18679 0.68969 D3 -0.29901 -0.00183 -0.09230 -0.05815 -0.14488 -0.44389 D4 -3.13831 -0.00158 -0.01366 -0.03250 -0.04188 3.10299 D5 1.55065 -0.00057 -0.01814 -0.00849 -0.02642 1.52423 D6 -1.28866 -0.00032 0.06051 0.01715 0.07658 -1.21208 D7 1.15633 -0.00066 -0.02337 -0.01598 -0.03972 1.11661 D8 -1.68297 -0.00041 0.05527 0.00966 0.06328 -1.61970 D9 -1.11194 0.00045 -0.01356 0.00210 -0.01136 -1.12330 D10 1.03027 -0.00027 -0.03176 -0.00933 -0.04334 0.98693 D11 -3.13623 -0.00011 -0.00143 0.00305 0.00467 -3.13156 D12 -0.99402 -0.00083 -0.01962 -0.00838 -0.02731 -1.02133 D13 1.00918 -0.00002 -0.00073 0.00071 0.00081 1.00999 D14 -3.13180 -0.00073 -0.01892 -0.01072 -0.03116 3.12022 D15 3.03449 -0.00076 -0.02405 -0.02401 -0.04778 2.98671 D16 -0.54567 0.00039 -0.13354 -0.02074 -0.15361 -0.69929 D17 1.22238 -0.00163 -0.07426 -0.04525 -0.11727 1.10512 D18 1.65353 -0.00144 -0.08036 -0.05091 -0.13088 1.52264 D19 0.19634 -0.00032 0.05593 0.00311 0.05908 0.25542 D20 2.89936 0.00083 -0.05356 0.00638 -0.04675 2.85261 D21 -1.61577 -0.00119 0.00572 -0.01813 -0.01040 -1.62617 D22 -1.18462 -0.00100 -0.00038 -0.02379 -0.02402 -1.20864 D23 -3.05028 -0.00015 0.02095 0.00362 0.02621 -3.02407 D24 -0.88875 -0.00134 0.00304 -0.00729 -0.00289 -0.89164 D25 1.10753 0.00014 0.02173 -0.01191 0.01099 1.11852 D26 -3.01412 -0.00105 0.00382 -0.02282 -0.01811 -3.03223 D27 -0.92283 0.00033 0.03825 -0.00530 0.03378 -0.88906 D28 1.23870 -0.00086 0.02033 -0.01621 0.00467 1.24337 D29 0.78670 0.00100 -0.04230 0.01803 -0.02239 0.76431 D30 -1.43370 0.00066 -0.05668 0.00723 -0.04861 -1.48231 D31 2.12504 -0.00011 0.04016 -0.01910 0.02325 2.14829 D32 -1.66849 0.00022 0.04791 0.00929 0.05786 -1.61063 D33 1.17545 0.00011 -0.03325 -0.00752 -0.03937 1.13608 D34 2.93372 0.00069 -0.04890 0.01424 -0.03445 2.89927 D35 -0.50553 0.00058 -0.13005 -0.00257 -0.13168 -0.63721 D36 0.23659 -0.00077 0.05111 -0.01775 0.03362 0.27021 D37 3.08053 -0.00088 -0.03005 -0.03457 -0.06360 3.01692 D38 -1.25368 -0.00117 0.01719 -0.01622 -0.00024 -1.25393 D39 -3.14117 -0.00072 0.01181 -0.02957 -0.01617 3.12584 D40 0.61560 0.00079 0.10401 0.04895 0.15128 0.76688 D41 1.58944 -0.00108 -0.06471 -0.03060 -0.09549 1.49395 D42 -0.29805 -0.00063 -0.07009 -0.04395 -0.11142 -0.40947 D43 -2.82447 0.00089 0.02211 0.03457 0.05604 -2.76843 Item Value Threshold Converged? Maximum Force 0.010316 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.225555 0.001800 NO RMS Displacement 0.046737 0.001200 NO Predicted change in Energy=-5.110023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306351 0.712273 2.560781 2 1 0 0.312509 1.774092 2.732203 3 1 0 1.278051 0.274249 2.715634 4 6 0 -0.812550 -0.026844 3.012883 5 1 0 -0.696661 -1.094970 3.083573 6 6 0 -2.073491 0.479783 2.894153 7 1 0 -2.916860 -0.151567 3.109399 8 1 0 -2.257696 1.519926 3.085825 9 6 0 -2.267928 0.620966 0.740680 10 1 0 -2.327207 -0.444223 0.578897 11 1 0 -3.211514 1.133521 0.659572 12 6 0 -1.118016 1.298501 0.459908 13 1 0 -1.167687 2.373767 0.415810 14 6 0 0.150743 0.712693 0.696572 15 1 0 1.013597 1.304961 0.435110 16 1 0 0.274376 -0.321366 0.393390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075586 0.000000 3 H 1.077054 1.783838 0.000000 4 C 1.415143 2.141941 2.132985 0.000000 5 H 2.132011 3.061602 2.430972 1.076718 0.000000 6 C 2.414299 2.719276 3.362581 1.364090 2.100331 7 H 3.381758 3.778791 4.234813 2.110211 2.412460 8 H 2.739035 2.606838 3.766996 2.118080 3.045409 9 C 3.154048 3.457530 4.073649 2.775012 3.301888 10 H 3.492989 4.065187 4.252026 2.897012 3.058685 11 H 4.020873 4.138220 5.012178 3.555215 4.143241 12 C 2.605024 2.726887 3.446523 2.892668 3.576292 13 H 3.087759 2.813586 3.959646 3.554412 4.401246 14 C 1.870693 2.301419 2.353650 2.615368 3.111835 15 H 2.317317 2.447089 2.516564 3.428329 3.962198 16 H 2.401461 3.140453 2.599026 2.851297 2.962847 6 7 8 9 10 6 C 0.000000 7 H 1.075269 0.000000 8 H 1.073577 1.796925 0.000000 9 C 2.166838 2.574636 2.511561 0.000000 10 H 2.505707 2.614723 3.185498 1.079034 0.000000 11 H 2.591490 2.782072 2.635485 1.076869 1.810465 12 C 2.740215 3.515442 2.871122 1.363885 2.124473 13 H 3.248052 4.085625 3.007681 2.094846 3.051581 14 C 3.135415 3.997357 3.487224 2.420811 2.737250 15 H 4.032113 4.972101 4.215906 3.365951 3.773764 16 H 3.522518 4.193986 4.129280 2.733479 2.611080 11 12 13 14 15 11 H 0.000000 12 C 2.109459 0.000000 13 H 2.403093 1.077316 0.000000 14 C 3.388693 1.417367 2.139217 0.000000 15 H 4.234541 2.131767 2.429140 1.078731 0.000000 16 H 3.786684 2.137089 3.056761 1.084658 1.786933 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 -0.974045 -1.146345 0.259531 2 1 0 -0.843795 -1.220283 1.324638 3 1 0 -1.397972 -2.044533 -0.157110 4 6 0 -1.427101 0.085258 -0.270113 5 1 0 -1.808093 0.073730 -1.277105 6 6 0 -0.971970 1.267828 0.234986 7 1 0 -1.215060 2.184788 -0.271268 8 1 0 -0.836327 1.386356 1.293343 9 6 0 1.138677 1.141899 -0.238825 10 1 0 1.006896 1.269878 -1.302108 11 1 0 1.508831 2.016353 0.269077 12 6 0 1.407390 -0.090639 0.279658 13 1 0 1.754526 -0.141256 1.298257 14 6 0 0.817365 -1.257319 -0.267752 15 1 0 1.090307 -2.196656 0.187012 16 1 0 0.798787 -1.332462 -1.349645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914860 4.0002301 2.4571394 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 231.4657478795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000355 -0.004060 0.011801 Ang= 1.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.625396389 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0017 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 0.010514682 0.004385759 -0.027780647 2 1 -0.001160795 0.000744014 0.004055041 3 1 0.000742433 -0.000148154 0.001564755 4 6 -0.019553246 -0.005806228 -0.006095834 5 1 0.000044848 0.000313966 0.000539613 6 6 0.007086584 -0.007209636 0.032993230 7 1 -0.000818999 -0.000733196 -0.001652986 8 1 0.000708114 0.001799456 -0.009760357 9 6 0.004093234 0.005048741 -0.031011886 10 1 0.001870076 0.002996284 0.008175981 11 1 0.000237222 -0.000906568 0.002975474 12 6 -0.018849371 0.002765409 0.006392496 13 1 0.000669108 -0.000536980 -0.000631816 14 6 0.016315965 -0.005871768 0.018004919 15 1 -0.000750680 -0.000129963 -0.003835376 16 1 -0.001149173 0.003288863 0.006067392 ------------------------------------------------------------------- Cartesian Forces: Max 0.032993230 RMS 0.010059510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014183982 RMS 0.003385486 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.73D-03 DEPred=-5.11D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-01 DXNew= 2.2511D+00 2.2705D+00 Trust test= 1.51D+00 RLast= 7.57D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.01416 0.02111 0.02144 0.02627 Eigenvalues --- 0.03106 0.03324 0.03688 0.04655 0.05460 Eigenvalues --- 0.05667 0.06324 0.07164 0.07648 0.07947 Eigenvalues --- 0.08378 0.08702 0.09626 0.09810 0.10359 Eigenvalues --- 0.11383 0.12372 0.14036 0.14515 0.14677 Eigenvalues --- 0.15271 0.17630 0.20503 0.31246 0.34150 Eigenvalues --- 0.35081 0.37171 0.37209 0.37230 0.37230 Eigenvalues --- 0.37245 0.37280 0.37303 0.40770 0.42042 Eigenvalues --- 0.45551 0.52977 RFO step: Lambda=-8.35618671D-03 EMin= 2.20696646D-03 Quartic linear search produced a step of 0.49192. Iteration 1 RMS(Cart)= 0.03214398 RMS(Int)= 0.02656017 Iteration 2 RMS(Cart)= 0.02899107 RMS(Int)= 0.00351505 Iteration 3 RMS(Cart)= 0.00128730 RMS(Int)= 0.00334769 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00334769 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00334769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 0.00137 0.00203 0.00504 0.00707 2.03963 R2 2.03534 0.00096 0.00297 0.00501 0.00798 2.04332 R3 2.67423 0.01418 0.02708 0.06125 0.08885 2.76308 R4 3.53510 -0.01089 -0.19713 -0.27611 -0.47224 3.06286 R5 4.53810 -0.00715 -0.08559 -0.17811 -0.26631 4.27179 R6 2.03470 -0.00027 -0.00066 -0.00146 -0.00212 2.03259 R7 2.57776 -0.00725 -0.00446 -0.01386 -0.01843 2.55933 R8 2.03196 -0.00001 0.00192 0.00046 0.00239 2.03435 R9 2.02877 -0.00012 0.00106 0.00129 0.00235 2.03112 R10 4.09473 0.01110 -0.00830 0.08058 0.07334 4.16807 R11 4.73510 -0.00078 0.07692 0.06140 0.13903 4.87413 R12 4.94111 0.00070 0.12920 0.11916 0.24773 5.18884 R13 2.03908 -0.00162 0.00879 0.01220 0.02085 2.05993 R14 2.03499 -0.00086 0.00173 0.00082 0.00254 2.03753 R15 2.57737 -0.00743 -0.00435 -0.01379 -0.01896 2.55841 R16 2.03583 -0.00054 -0.00004 -0.00092 -0.00096 2.03487 R17 2.67844 0.01240 0.02541 0.06002 0.08546 2.76389 R18 2.03851 0.00026 0.00298 0.00461 0.00759 2.04609 R19 2.04971 -0.00130 0.00588 0.00688 0.01499 2.06469 A1 1.95347 0.00029 -0.02195 -0.02561 -0.06062 1.89285 A2 2.05920 -0.00278 -0.01469 -0.02711 -0.05388 2.00532 A3 1.73055 0.00276 0.02657 0.03263 0.06057 1.79112 A4 2.17588 0.00309 0.02984 0.04639 0.07387 2.24974 A5 2.04315 0.00072 -0.02414 -0.03410 -0.07060 1.97255 A6 1.79098 -0.00052 0.03282 0.03750 0.07250 1.86348 A7 1.53752 -0.00002 0.02439 0.02473 0.05108 1.58860 A8 1.82628 0.00035 0.04382 0.05518 0.09880 1.92508 A9 1.62382 -0.00005 0.04295 0.04657 0.09205 1.71587 A10 2.04204 -0.00108 -0.00568 -0.00208 -0.00882 2.03323 A11 2.10492 0.00121 -0.01235 -0.01880 -0.03278 2.07214 A12 2.06422 0.00035 0.00180 0.01003 0.00870 2.07293 A13 2.08235 0.00028 -0.00269 0.00748 0.00392 2.08627 A14 2.09775 0.00198 -0.00119 0.00990 0.00722 2.10497 A15 1.76568 -0.00240 0.01000 -0.01108 -0.00030 1.76538 A16 1.60787 -0.00230 0.01053 -0.02149 -0.00922 1.59865 A17 1.98074 0.00099 -0.01683 -0.00894 -0.02620 1.95454 A18 1.73840 0.00071 0.02390 0.01783 0.04068 1.77908 A19 1.66987 -0.00453 0.00989 -0.02326 -0.01252 1.65735 A20 2.10003 -0.00453 0.00310 -0.02246 -0.01962 2.08041 A21 1.75635 0.00009 -0.00193 -0.00701 -0.01103 1.74533 A22 1.73281 0.00033 -0.00890 -0.02402 -0.03157 1.70124 A23 1.99372 0.00062 0.00541 0.02590 0.03077 2.02450 A24 2.10116 0.00221 -0.00999 -0.00306 -0.01428 2.08688 A25 2.07923 -0.00028 -0.00997 -0.00217 -0.01218 2.06705 A26 1.32513 0.00545 -0.04315 -0.00359 -0.04611 1.27902 A27 2.05486 0.00101 0.00073 0.00765 0.00694 2.06179 A28 2.11183 0.00017 -0.01075 -0.01481 -0.02794 2.08390 A29 2.04950 -0.00073 -0.00440 -0.00031 -0.00534 2.04416 A30 1.81414 0.00053 0.02360 0.03663 0.05958 1.87372 A31 1.74683 0.00193 0.00186 0.01789 0.02099 1.76782 A32 2.03602 -0.00043 -0.02272 -0.03375 -0.06022 1.97579 A33 2.03687 -0.00353 -0.01741 -0.02801 -0.05472 1.98216 A34 1.94390 0.00062 -0.01313 -0.01050 -0.03454 1.90936 D1 -2.85719 0.00109 0.04122 0.05389 0.09051 -2.76668 D2 0.68969 -0.00026 0.09189 0.08046 0.16643 0.85612 D3 -0.44389 -0.00120 -0.07127 -0.07521 -0.13778 -0.58167 D4 3.10299 -0.00255 -0.02060 -0.04865 -0.06187 3.04113 D5 1.52423 -0.00125 -0.01300 -0.00950 -0.02141 1.50282 D6 -1.21208 -0.00259 0.03767 0.01707 0.05451 -1.15757 D7 1.11661 -0.00122 -0.01954 -0.02528 -0.04577 1.07083 D8 -1.61970 -0.00256 0.03113 0.00129 0.03014 -1.58955 D9 -1.12330 -0.00009 -0.00559 -0.00410 -0.01035 -1.13365 D10 0.98693 0.00040 -0.02132 -0.02078 -0.04531 0.94162 D11 -3.13156 -0.00114 0.00230 0.00201 0.00877 -3.12279 D12 -1.02133 -0.00065 -0.01343 -0.01467 -0.02620 -1.04753 D13 1.00999 -0.00186 0.00040 -0.00074 0.00094 1.01093 D14 3.12022 -0.00138 -0.01533 -0.01741 -0.03403 3.08619 D15 2.98671 -0.00188 -0.02351 -0.03160 -0.05380 2.93290 D16 -0.69929 0.00505 -0.07557 -0.01702 -0.09187 -0.79116 D17 1.10512 -0.00128 -0.05769 -0.04885 -0.10474 1.00038 D18 1.52264 -0.00142 -0.06439 -0.05671 -0.11997 1.40267 D19 0.25542 -0.00292 0.02906 -0.00185 0.02810 0.28351 D20 2.85261 0.00401 -0.02300 0.01273 -0.00998 2.84263 D21 -1.62617 -0.00233 -0.00512 -0.01910 -0.02284 -1.64901 D22 -1.20864 -0.00247 -0.01182 -0.02696 -0.03808 -1.24672 D23 -3.02407 -0.00110 0.01289 -0.00833 0.00539 -3.01867 D24 -0.89164 -0.00127 -0.00142 -0.02062 -0.02018 -0.91181 D25 1.11852 -0.00086 0.00541 -0.01882 -0.01339 1.10514 D26 -3.03223 -0.00102 -0.00891 -0.03111 -0.03896 -3.07119 D27 -0.88906 -0.00095 0.01662 -0.00754 0.00922 -0.87984 D28 1.24337 -0.00112 0.00230 -0.01983 -0.01636 1.22702 D29 0.76431 0.00180 -0.01101 0.03332 0.02346 0.78777 D30 -1.48231 0.00200 -0.02391 0.00976 -0.01409 -1.49640 D31 2.14829 -0.00319 0.01144 -0.03303 -0.02035 2.12794 D32 -1.61063 -0.00253 0.02846 0.00044 0.02967 -1.58095 D33 1.13608 -0.00143 -0.01937 -0.02050 -0.03867 1.09741 D34 2.89927 0.00341 -0.01695 0.02847 0.01137 2.91064 D35 -0.63721 0.00451 -0.06478 0.00753 -0.05698 -0.69418 D36 0.27021 -0.00231 0.01654 -0.02403 -0.00678 0.26343 D37 3.01692 -0.00122 -0.03129 -0.04496 -0.07513 2.94179 D38 -1.25393 -0.00120 -0.00012 -0.00891 -0.01022 -1.26414 D39 3.12584 -0.00365 -0.00796 -0.03828 -0.04279 3.08305 D40 0.76688 0.00015 0.07442 0.05432 0.12508 0.89196 D41 1.49395 0.00027 -0.04697 -0.02804 -0.07514 1.41880 D42 -0.40947 -0.00219 -0.05481 -0.05741 -0.10772 -0.51719 D43 -2.76843 0.00162 0.02757 0.03519 0.06015 -2.70828 Item Value Threshold Converged? Maximum Force 0.014184 0.000450 NO RMS Force 0.003385 0.000300 NO Maximum Displacement 0.261377 0.001800 NO RMS Displacement 0.049732 0.001200 NO Predicted change in Energy=-9.272739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294394 0.703056 2.422467 2 1 0 0.326113 1.756833 2.653753 3 1 0 1.257921 0.272040 2.656992 4 6 0 -0.820242 -0.026209 3.025517 5 1 0 -0.700124 -1.090541 3.123897 6 6 0 -2.070530 0.480307 2.905285 7 1 0 -2.917719 -0.129434 3.168742 8 1 0 -2.256902 1.524576 3.078512 9 6 0 -2.268064 0.612550 0.712483 10 1 0 -2.298841 -0.458843 0.513938 11 1 0 -3.209173 1.133762 0.640370 12 6 0 -1.128520 1.303685 0.474380 13 1 0 -1.179052 2.379283 0.467754 14 6 0 0.160864 0.698796 0.807188 15 1 0 1.006191 1.312805 0.523014 16 1 0 0.289702 -0.306903 0.400098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079326 0.000000 3 H 1.081278 1.752965 0.000000 4 C 1.462160 2.152109 2.131555 0.000000 5 H 2.167501 3.062962 2.430755 1.075598 0.000000 6 C 2.423963 2.727028 3.344190 1.354338 2.096036 7 H 3.401123 3.787566 4.225995 2.104893 2.417325 8 H 2.759421 2.627990 3.755064 2.114647 3.043757 9 C 3.081952 3.436229 4.040994 2.802557 3.342734 10 H 3.423063 4.047025 4.216329 2.946431 3.125191 11 H 3.954284 4.115844 4.976370 3.569516 4.172619 12 C 2.486058 2.659129 3.394582 2.893433 3.596635 13 H 2.966763 2.726089 3.895135 3.529488 4.395924 14 C 1.620794 2.134608 2.192585 2.531637 3.051257 15 H 2.118105 2.280289 2.387556 3.375105 3.930925 16 H 2.260534 3.056026 2.523132 2.864191 3.002153 6 7 8 9 10 6 C 0.000000 7 H 1.076532 0.000000 8 H 1.074821 1.783415 0.000000 9 C 2.205649 2.646847 2.535746 0.000000 10 H 2.579276 2.745815 3.242337 1.090069 0.000000 11 H 2.617890 2.841351 2.646524 1.078215 1.838771 12 C 2.733978 3.537605 2.846672 1.353854 2.116063 13 H 3.215960 4.075777 2.950990 2.089781 3.051397 14 C 3.070646 3.967439 3.418540 2.432303 2.734278 15 H 3.979256 4.947423 4.150083 3.353654 3.749940 16 H 3.530772 4.240805 4.124731 2.735899 2.595496 11 12 13 14 15 11 H 0.000000 12 C 2.094169 0.000000 13 H 2.387993 1.076805 0.000000 14 C 3.402084 1.462588 2.175921 0.000000 15 H 4.220796 2.135284 2.432225 1.082746 0.000000 16 H 3.791486 2.147292 3.062256 1.092589 1.775364 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 -0.872797 -1.131508 0.228993 2 1 0 -0.795008 -1.219687 1.301895 3 1 0 -1.396870 -1.998661 -0.148571 4 6 0 -1.439116 0.130272 -0.245462 5 1 0 -1.858193 0.125754 -1.236050 6 6 0 -0.947164 1.291233 0.248892 7 1 0 -1.210278 2.222564 -0.222611 8 1 0 -0.776670 1.408238 1.303634 9 6 0 1.188466 1.104715 -0.269936 10 1 0 1.074696 1.199074 -1.349938 11 1 0 1.581472 1.968939 0.241151 12 6 0 1.396239 -0.116734 0.275787 13 1 0 1.719267 -0.166131 1.301810 14 6 0 0.669072 -1.271407 -0.250635 15 1 0 0.953224 -2.204779 0.218846 16 1 0 0.740165 -1.374735 -1.336001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6132729 4.1445841 2.5109048 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 233.3730277230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001020 -0.006332 0.013132 Ang= 1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.631880640 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0012 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 0.012176648 0.002412966 0.006376809 2 1 -0.002104299 0.001091521 0.007379414 3 1 0.001412279 -0.000038089 0.000745468 4 6 -0.022767405 -0.000294854 -0.020430401 5 1 0.000224230 -0.000426821 0.001205926 6 6 0.010679485 -0.010736522 0.060119379 7 1 -0.000827133 -0.002459157 -0.003877450 8 1 0.001870546 0.002047620 -0.016046846 9 6 0.008685506 0.008449816 -0.054715448 10 1 -0.000651792 0.009708887 0.015588845 11 1 -0.000676676 -0.004427384 0.002995577 12 6 -0.020172866 -0.004967776 0.014310745 13 1 0.001258586 -0.000130934 -0.001532675 14 6 0.012956961 -0.003614915 -0.010387628 15 1 -0.000687625 -0.001978025 -0.009328502 16 1 -0.001376445 0.005363668 0.007596787 ------------------------------------------------------------------- Cartesian Forces: Max 0.060119379 RMS 0.014391760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024532047 RMS 0.004980583 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.48D-03 DEPred=-9.27D-03 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 3.7859D+00 2.3761D+00 Trust test= 6.99D-01 RLast= 7.92D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01328 0.01656 0.02120 0.02178 0.02533 Eigenvalues --- 0.03053 0.03440 0.03741 0.04572 0.04792 Eigenvalues --- 0.05557 0.05950 0.06624 0.07584 0.07659 Eigenvalues --- 0.08230 0.08539 0.09627 0.10044 0.10358 Eigenvalues --- 0.12031 0.12597 0.13760 0.14155 0.14873 Eigenvalues --- 0.15257 0.16049 0.20192 0.30016 0.34559 Eigenvalues --- 0.34870 0.35615 0.37204 0.37230 0.37230 Eigenvalues --- 0.37239 0.37296 0.37316 0.37539 0.40943 Eigenvalues --- 0.45538 0.50209 RFO step: Lambda=-1.36558986D-02 EMin= 1.32823492D-02 Quartic linear search produced a step of -0.14087. Iteration 1 RMS(Cart)= 0.03176392 RMS(Int)= 0.00139063 Iteration 2 RMS(Cart)= 0.00102120 RMS(Int)= 0.00080765 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00080765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03963 0.00259 -0.00100 0.00815 0.00715 2.04678 R2 2.04332 0.00144 -0.00112 0.00683 0.00571 2.04903 R3 2.76308 0.01003 -0.01252 0.07993 0.06731 2.83039 R4 3.06286 0.01348 0.06652 -0.08615 -0.01932 3.04353 R5 4.27179 -0.00146 0.03751 -0.14605 -0.10870 4.16309 R6 2.03259 0.00056 0.00030 -0.00360 -0.00330 2.02928 R7 2.55933 -0.01130 0.00260 -0.01139 -0.00886 2.55047 R8 2.03435 0.00003 -0.00034 0.00123 0.00051 2.03486 R9 2.03112 -0.00092 -0.00033 -0.00008 -0.00041 2.03070 R10 4.16807 0.02453 -0.01033 0.17503 0.16497 4.33305 R11 4.87413 -0.00025 -0.01958 0.01637 -0.00448 4.86964 R12 5.18884 -0.00084 -0.03490 0.05632 0.02205 5.21089 R13 2.05993 -0.00839 -0.00294 0.00503 0.00304 2.06298 R14 2.03753 -0.00175 -0.00036 -0.00210 -0.00246 2.03507 R15 2.55841 -0.01252 0.00267 -0.01234 -0.00952 2.54889 R16 2.03487 -0.00018 0.00014 -0.00363 -0.00349 2.03137 R17 2.76389 0.00821 -0.01204 0.07288 0.06093 2.82482 R18 2.04609 0.00079 -0.00107 0.00496 0.00389 2.04998 R19 2.06469 -0.00820 -0.00211 -0.00737 -0.00941 2.05528 A1 1.89285 -0.00017 0.00854 -0.01274 -0.00381 1.88904 A2 2.00532 -0.00485 0.00759 -0.04057 -0.03212 1.97320 A3 1.79112 0.00586 -0.00853 0.02951 0.02116 1.81228 A4 2.24974 0.00526 -0.01041 0.05526 0.04500 2.29475 A5 1.97255 0.00315 0.00994 -0.02667 -0.01590 1.95665 A6 1.86348 -0.00029 -0.01021 0.03403 0.02372 1.88720 A7 1.58860 0.00011 -0.00720 0.01976 0.01206 1.60066 A8 1.92508 -0.00325 -0.01392 0.02719 0.01301 1.93809 A9 1.71587 -0.00180 -0.01297 0.01147 -0.00146 1.71441 A10 2.03323 -0.00173 0.00124 0.00476 0.00589 2.03911 A11 2.07214 0.00508 0.00462 -0.00204 0.00211 2.07426 A12 2.07293 -0.00168 -0.00123 0.00996 0.00898 2.08190 A13 2.08627 0.00162 -0.00055 0.01663 0.01491 2.10118 A14 2.10497 0.00178 -0.00102 0.02217 0.01814 2.12311 A15 1.76538 -0.00403 0.00004 -0.03542 -0.03544 1.72994 A16 1.59865 -0.00208 0.00130 -0.05636 -0.05468 1.54397 A17 1.95454 0.00194 0.00369 0.01521 0.01726 1.97180 A18 1.77908 -0.00016 -0.00573 0.00312 -0.00275 1.77633 A19 1.65735 -0.00553 0.00176 -0.06644 -0.06352 1.59383 A20 2.08041 -0.00695 0.00276 -0.05598 -0.05440 2.02601 A21 1.74533 0.00057 0.00155 -0.01696 -0.01457 1.73076 A22 1.70124 0.00263 0.00445 -0.01757 -0.01405 1.68719 A23 2.02450 -0.00171 -0.00434 0.04283 0.03521 2.05970 A24 2.08688 0.00382 0.00201 0.00689 0.00611 2.09299 A25 2.06705 0.00129 0.00172 0.00647 0.00686 2.07392 A26 1.27902 0.01171 0.00649 0.05576 0.06212 1.34114 A27 2.06179 0.00142 -0.00098 0.01857 0.01748 2.07928 A28 2.08390 0.00176 0.00394 -0.00326 0.00034 2.08423 A29 2.04416 -0.00191 0.00075 -0.00026 0.00029 2.04445 A30 1.87372 0.00073 -0.00839 0.02085 0.01243 1.88616 A31 1.76782 0.00743 -0.00296 0.06307 0.05994 1.82776 A32 1.97579 -0.00143 0.00848 -0.02560 -0.01761 1.95818 A33 1.98216 0.00040 0.00771 -0.01175 -0.00341 1.97875 A34 1.90936 -0.00122 0.00487 0.00592 0.01233 1.92169 D1 -2.76668 0.00167 -0.01275 0.04532 0.03268 -2.73400 D2 0.85612 -0.00139 -0.02344 0.01545 -0.00780 0.84832 D3 -0.58167 0.00006 0.01941 -0.02990 -0.01116 -0.59283 D4 3.04113 -0.00299 0.00871 -0.05977 -0.05164 2.98948 D5 1.50282 -0.00048 0.00302 0.01466 0.01748 1.52030 D6 -1.15757 -0.00353 -0.00768 -0.01521 -0.02300 -1.18057 D7 1.07083 -0.00003 0.00645 -0.00794 -0.00144 1.06940 D8 -1.58955 -0.00309 -0.00425 -0.03781 -0.04192 -1.63147 D9 -1.13365 -0.00053 0.00146 -0.01048 -0.00933 -1.14298 D10 0.94162 0.00163 0.00638 -0.00137 0.00585 0.94747 D11 -3.12279 -0.00275 -0.00123 -0.02189 -0.02412 3.13628 D12 -1.04753 -0.00059 0.00369 -0.01278 -0.00893 -1.05645 D13 1.01093 -0.00447 -0.00013 -0.02733 -0.02815 0.98278 D14 3.08619 -0.00231 0.00479 -0.01822 -0.01296 3.07324 D15 2.93290 -0.00094 0.00758 -0.00555 0.00144 2.93434 D16 -0.79116 0.01002 0.01294 0.10361 0.11698 -0.67418 D17 1.00038 0.00131 0.01475 0.00766 0.02289 1.02327 D18 1.40267 0.00060 0.01690 0.00167 0.01765 1.42031 D19 0.28351 -0.00411 -0.00396 -0.03456 -0.03913 0.24438 D20 2.84263 0.00685 0.00141 0.07460 0.07641 2.91905 D21 -1.64901 -0.00186 0.00322 -0.02135 -0.01767 -1.66669 D22 -1.24672 -0.00257 0.00536 -0.02734 -0.02292 -1.26964 D23 -3.01867 -0.00150 -0.00076 -0.03879 -0.03962 -3.05829 D24 -0.91181 0.00074 0.00284 -0.04135 -0.03981 -0.95163 D25 1.10514 -0.00166 0.00189 -0.04443 -0.04158 1.06356 D26 -3.07119 0.00058 0.00549 -0.04699 -0.04177 -3.11296 D27 -0.87984 -0.00216 -0.00130 -0.04295 -0.04289 -0.92273 D28 1.22702 0.00008 0.00230 -0.04551 -0.04309 1.18393 D29 0.78777 0.00183 -0.00330 0.07541 0.07199 0.85976 D30 -1.49640 0.00354 0.00199 0.05875 0.06237 -1.43403 D31 2.12794 -0.00405 0.00287 -0.06384 -0.06143 2.06651 D32 -1.58095 -0.00508 -0.00418 -0.03233 -0.03635 -1.61731 D33 1.09741 -0.00265 0.00545 0.00272 0.00861 1.10602 D34 2.91064 0.00451 -0.00160 0.07456 0.07259 2.98323 D35 -0.69418 0.00694 0.00803 0.10960 0.11756 -0.57662 D36 0.26343 -0.00247 0.00096 -0.06088 -0.05995 0.20349 D37 2.94179 -0.00004 0.01058 -0.02584 -0.01498 2.92681 D38 -1.26414 0.00160 0.00144 0.00190 0.00318 -1.26096 D39 3.08305 -0.00700 0.00603 -0.07289 -0.06709 3.01596 D40 0.89196 -0.00445 -0.01762 -0.04962 -0.06648 0.82548 D41 1.41880 0.00486 0.01059 0.04151 0.05175 1.47056 D42 -0.51719 -0.00374 0.01517 -0.03328 -0.01852 -0.53571 D43 -2.70828 -0.00118 -0.00847 -0.01001 -0.01791 -2.72619 Item Value Threshold Converged? Maximum Force 0.024532 0.000450 NO RMS Force 0.004981 0.000300 NO Maximum Displacement 0.091532 0.001800 NO RMS Displacement 0.031731 0.001200 NO Predicted change in Energy=-8.095743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308893 0.689427 2.409615 2 1 0 0.334512 1.735082 2.690825 3 1 0 1.266454 0.247011 2.660712 4 6 0 -0.835164 -0.055736 3.025414 5 1 0 -0.724838 -1.119520 3.122085 6 6 0 -2.073647 0.475485 2.951098 7 1 0 -2.936065 -0.114983 3.210112 8 1 0 -2.241360 1.531663 3.056591 9 6 0 -2.271690 0.618027 0.671168 10 1 0 -2.259511 -0.467942 0.560316 11 1 0 -3.221714 1.121787 0.612673 12 6 0 -1.144750 1.328509 0.460162 13 1 0 -1.200970 2.401495 0.427397 14 6 0 0.178847 0.725275 0.804705 15 1 0 1.008414 1.341418 0.474577 16 1 0 0.298606 -0.291237 0.436939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083111 0.000000 3 H 1.084299 1.756069 0.000000 4 C 1.497780 2.164977 2.154406 0.000000 5 H 2.201932 3.075217 2.458764 1.073849 0.000000 6 C 2.452646 2.730120 3.360476 1.349651 2.095844 7 H 3.437677 3.793293 4.253710 2.109836 2.430302 8 H 2.762558 2.609651 3.756569 2.120895 3.054979 9 C 3.112347 3.481251 4.076076 2.839021 3.379174 10 H 3.369882 4.015138 4.165963 2.876697 3.056540 11 H 3.985112 4.164323 5.010324 3.592144 4.189868 12 C 2.514333 2.707281 3.438890 2.931296 3.640743 13 H 3.023251 2.815122 3.964552 3.594648 4.459326 14 C 1.610569 2.145085 2.203721 2.563151 3.096799 15 H 2.158424 2.349653 2.458352 3.443485 4.008701 16 H 2.203011 3.031049 2.484272 2.835683 2.990569 6 7 8 9 10 6 C 0.000000 7 H 1.076804 0.000000 8 H 1.074602 1.793775 0.000000 9 C 2.292950 2.724874 2.554583 0.000000 10 H 2.576904 2.757486 3.198459 1.091680 0.000000 11 H 2.684026 2.891001 2.664926 1.076913 1.858982 12 C 2.791999 3.585346 2.825822 1.348814 2.116591 13 H 3.292437 4.133609 2.958324 2.094426 3.061346 14 C 3.121398 4.024263 3.402742 2.456515 2.725634 15 H 4.047480 5.016291 4.154999 3.364673 3.736371 16 H 3.540683 4.264347 4.078844 2.736429 2.567178 11 12 13 14 15 11 H 0.000000 12 C 2.092790 0.000000 13 H 2.399038 1.074957 0.000000 14 C 3.428982 1.494828 2.203626 0.000000 15 H 4.238076 2.153251 2.450992 1.084804 0.000000 16 H 3.797390 2.169652 3.082145 1.087607 1.780676 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 -0.699475 -1.256351 0.222122 2 1 0 -0.645820 -1.323306 1.301830 3 1 0 -1.121664 -2.181306 -0.154600 4 6 0 -1.457505 -0.055568 -0.254169 5 1 0 -1.882487 -0.109817 -1.238852 6 6 0 -1.162027 1.151771 0.271742 7 1 0 -1.547355 2.050985 -0.178195 8 1 0 -0.928626 1.270948 1.313899 9 6 0 1.057811 1.260398 -0.292293 10 1 0 0.828015 1.297740 -1.358859 11 1 0 1.315535 2.181738 0.202130 12 6 0 1.421415 0.092973 0.277102 13 1 0 1.785839 0.095062 1.288399 14 6 0 0.842807 -1.186054 -0.236527 15 1 0 1.305232 -2.056300 0.216941 16 1 0 0.873178 -1.268756 -1.320560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513971 4.0185895 2.4505717 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 231.4058282313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.18D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997554 0.000475 -0.003301 -0.069815 Ang= 8.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.643423073 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001668504 0.003542985 0.010516039 2 1 -0.001411338 -0.001218366 0.006319268 3 1 -0.000321416 0.000553836 -0.001204986 4 6 -0.016548107 0.012218816 -0.026595181 5 1 0.000768418 -0.001124470 0.001589363 6 6 0.016275532 -0.011153708 0.055984964 7 1 0.000045471 -0.001893666 -0.002997428 8 1 0.002272795 -0.000393425 -0.013052390 9 6 0.015511153 0.008488836 -0.049824060 10 1 -0.003380558 0.013901535 0.010923793 11 1 -0.001524683 -0.005856401 0.001358109 12 6 -0.011406160 -0.016647652 0.017375165 13 1 0.001045936 0.000513844 -0.001680402 14 6 -0.000891244 -0.001770739 -0.003587556 15 1 -0.000749035 -0.003743639 -0.004226313 16 1 -0.001355268 0.004582212 -0.000898385 ------------------------------------------------------------------- Cartesian Forces: Max 0.055984964 RMS 0.013663869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021601219 RMS 0.004816581 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.15D-02 DEPred=-8.10D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 3.9961D+00 1.2233D+00 Trust test= 1.43D+00 RLast= 4.08D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.01552 0.01804 0.02122 0.02167 Eigenvalues --- 0.02765 0.03157 0.03874 0.04268 0.04597 Eigenvalues --- 0.05503 0.05838 0.06484 0.07475 0.07588 Eigenvalues --- 0.07996 0.08557 0.09357 0.09843 0.10642 Eigenvalues --- 0.11003 0.13079 0.13417 0.13978 0.14396 Eigenvalues --- 0.15321 0.15984 0.19411 0.30222 0.32744 Eigenvalues --- 0.34843 0.37064 0.37214 0.37230 0.37233 Eigenvalues --- 0.37246 0.37299 0.37375 0.37976 0.40952 Eigenvalues --- 0.45547 0.55916 RFO step: Lambda=-2.11556112D-02 EMin= 1.28676555D-02 Quartic linear search produced a step of 1.74202. Iteration 1 RMS(Cart)= 0.04688668 RMS(Int)= 0.03274252 Iteration 2 RMS(Cart)= 0.03032544 RMS(Int)= 0.00697904 Iteration 3 RMS(Cart)= 0.00330518 RMS(Int)= 0.00649946 Iteration 4 RMS(Cart)= 0.00000871 RMS(Int)= 0.00649945 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00649945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04678 0.00043 0.01246 0.00044 0.01290 2.05968 R2 2.04903 -0.00079 0.00995 -0.00567 0.00428 2.05331 R3 2.83039 -0.00542 0.11726 -0.00682 0.10996 2.94036 R4 3.04353 0.00507 -0.03366 -0.04631 -0.07797 2.96556 R5 4.16309 0.00237 -0.18936 0.11378 -0.07560 4.08749 R6 2.02928 0.00134 -0.00576 0.00358 -0.00218 2.02711 R7 2.55047 -0.01832 -0.01543 -0.05394 -0.06840 2.48208 R8 2.03486 -0.00032 0.00089 -0.00432 -0.00584 2.02902 R9 2.03070 -0.00202 -0.00072 -0.00767 -0.00839 2.02231 R10 4.33305 0.02160 0.28739 0.24915 0.53571 4.86875 R11 4.86964 0.00128 -0.00781 0.06216 0.04858 4.91822 R12 5.21089 0.00037 0.03842 0.03779 0.07932 5.29021 R13 2.06298 -0.01236 0.00530 -0.03535 -0.02398 2.03899 R14 2.03507 -0.00147 -0.00429 -0.00423 -0.00851 2.02656 R15 2.54889 -0.01901 -0.01659 -0.05339 -0.06879 2.48010 R16 2.03137 0.00051 -0.00608 0.00144 -0.00465 2.02673 R17 2.82482 -0.00543 0.10613 -0.00549 0.10030 2.92512 R18 2.04998 -0.00141 0.00678 -0.00783 -0.00105 2.04893 R19 2.05528 -0.00694 -0.01640 -0.01744 -0.03404 2.02124 A1 1.88904 -0.00037 -0.00664 0.00662 -0.00639 1.88265 A2 1.97320 -0.00344 -0.05595 -0.01554 -0.07469 1.89851 A3 1.81228 0.00632 0.03686 0.06962 0.10831 1.92058 A4 2.29475 0.00406 0.07839 0.03492 0.11234 2.40709 A5 1.95665 0.00277 -0.02770 -0.00407 -0.03158 1.92507 A6 1.88720 -0.00178 0.04132 -0.02050 0.01934 1.90654 A7 1.60066 -0.00016 0.02101 0.00985 0.02857 1.62923 A8 1.93809 -0.00326 0.02267 -0.03110 -0.00817 1.92992 A9 1.71441 -0.00163 -0.00254 -0.02966 -0.03010 1.68432 A10 2.03911 -0.00263 0.01025 -0.00852 -0.00165 2.03747 A11 2.07426 0.00579 0.00368 0.03134 0.02846 2.10272 A12 2.08190 -0.00169 0.01564 0.00578 0.02030 2.10220 A13 2.10118 0.00272 0.02597 0.02710 0.04080 2.14198 A14 2.12311 -0.00031 0.03160 -0.00432 -0.00189 2.12122 A15 1.72994 -0.00497 -0.06174 -0.05801 -0.12013 1.60982 A16 1.54397 -0.00155 -0.09526 -0.03449 -0.12411 1.41985 A17 1.97180 0.00140 0.03006 0.02811 0.04178 2.01358 A18 1.77633 -0.00062 -0.00479 -0.00651 -0.01085 1.76548 A19 1.59383 -0.00302 -0.11065 -0.05063 -0.15501 1.43882 A20 2.02601 -0.00599 -0.09477 -0.06379 -0.16876 1.85725 A21 1.73076 0.00130 -0.02538 0.01640 -0.00409 1.72667 A22 1.68719 -0.00079 -0.02447 -0.04514 -0.07321 1.61399 A23 2.05970 -0.00433 0.06133 -0.02397 0.01164 2.07134 A24 2.09299 0.00365 0.01064 0.02045 0.00228 2.09527 A25 2.07392 0.00293 0.01196 0.04205 0.04250 2.11642 A26 1.34114 0.01007 0.10821 0.09229 0.20648 1.54762 A27 2.07928 0.00058 0.03046 0.00714 0.03662 2.11590 A28 2.08423 0.00232 0.00059 0.02286 0.01650 2.10073 A29 2.04445 -0.00192 0.00051 -0.00860 -0.01091 2.03354 A30 1.88616 0.00153 0.02166 -0.00610 0.01844 1.90460 A31 1.82776 0.00190 0.10442 -0.00863 0.09364 1.92140 A32 1.95818 0.00012 -0.03068 -0.01493 -0.04864 1.90955 A33 1.97875 -0.00351 -0.00594 -0.05154 -0.06135 1.91739 A34 1.92169 -0.00142 0.02148 -0.02515 -0.00664 1.91506 D1 -2.73400 0.00182 0.05692 0.02175 0.07549 -2.65851 D2 0.84832 -0.00116 -0.01359 -0.04700 -0.06364 0.78468 D3 -0.59283 0.00086 -0.01945 0.01565 -0.00415 -0.59699 D4 2.98948 -0.00212 -0.08996 -0.05310 -0.14328 2.84620 D5 1.52030 -0.00179 0.03045 -0.03543 -0.00656 1.51374 D6 -1.18057 -0.00478 -0.04007 -0.10418 -0.14569 -1.32625 D7 1.06940 0.00051 -0.00251 0.01320 0.00945 1.07885 D8 -1.63147 -0.00248 -0.07302 -0.05555 -0.12968 -1.76115 D9 -1.14298 -0.00032 -0.01626 0.04912 0.03068 -1.11230 D10 0.94747 0.00156 0.01020 0.02428 0.03615 0.98362 D11 3.13628 -0.00216 -0.04201 0.01724 -0.02912 3.10716 D12 -1.05645 -0.00027 -0.01555 -0.00761 -0.02364 -1.08010 D13 0.98278 -0.00232 -0.04903 0.05627 0.00267 0.98546 D14 3.07324 -0.00044 -0.02257 0.03143 0.00815 3.08139 D15 2.93434 -0.00135 0.00250 -0.00611 -0.00655 2.92779 D16 -0.67418 0.00864 0.20378 0.12993 0.33323 -0.34096 D17 1.02327 0.00176 0.03988 0.03097 0.07564 1.09891 D18 1.42031 0.00016 0.03074 0.02677 0.05394 1.47425 D19 0.24438 -0.00424 -0.06817 -0.07315 -0.14540 0.09899 D20 2.91905 0.00575 0.13311 0.06288 0.19439 3.11343 D21 -1.66669 -0.00113 -0.03078 -0.03608 -0.06320 -1.72988 D22 -1.26964 -0.00273 -0.03993 -0.04028 -0.08491 -1.35455 D23 -3.05829 -0.00088 -0.06901 -0.00321 -0.07443 -3.13272 D24 -0.95163 0.00227 -0.06935 0.03269 -0.04863 -1.00025 D25 1.06356 -0.00181 -0.07243 -0.00936 -0.07725 0.98630 D26 -3.11296 0.00134 -0.07277 0.02653 -0.05145 3.11877 D27 -0.92273 -0.00245 -0.07472 -0.02545 -0.08900 -1.01173 D28 1.18393 0.00069 -0.07506 0.01044 -0.06319 1.12074 D29 0.85976 0.00041 0.12540 0.01096 0.13129 0.99105 D30 -1.43403 0.00123 0.10866 0.01213 0.12215 -1.31188 D31 2.06651 -0.00621 -0.10701 -0.11401 -0.21783 1.84868 D32 -1.61731 -0.00408 -0.06333 -0.05105 -0.11394 -1.73125 D33 1.10602 -0.00192 0.01500 0.00344 0.02161 1.12763 D34 2.98323 0.00377 0.12646 0.06581 0.18799 -3.11196 D35 -0.57662 0.00593 0.20479 0.12030 0.32354 -0.25309 D36 0.20349 -0.00225 -0.10443 -0.04785 -0.15439 0.04910 D37 2.92681 -0.00010 -0.02609 0.00664 -0.01884 2.90797 D38 -1.26096 -0.00178 0.00554 -0.08276 -0.07924 -1.34020 D39 3.01596 -0.00507 -0.11688 -0.06042 -0.17619 2.83977 D40 0.82548 -0.00039 -0.11581 0.02770 -0.08904 0.73644 D41 1.47056 0.00090 0.09015 -0.02582 0.06100 1.53156 D42 -0.53571 -0.00239 -0.03226 -0.00348 -0.03595 -0.57166 D43 -2.72619 0.00228 -0.03120 0.08464 0.05120 -2.67498 Item Value Threshold Converged? Maximum Force 0.021601 0.000450 NO RMS Force 0.004817 0.000300 NO Maximum Displacement 0.274469 0.001800 NO RMS Displacement 0.067884 0.001200 NO Predicted change in Energy=-2.123984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321564 0.698856 2.391099 2 1 0 0.316463 1.711841 2.793341 3 1 0 1.266111 0.236436 2.664267 4 6 0 -0.866065 -0.092281 3.011325 5 1 0 -0.747784 -1.155338 3.092583 6 6 0 -2.057850 0.453240 3.096340 7 1 0 -2.939094 -0.111639 3.335458 8 1 0 -2.193226 1.513470 3.043194 9 6 0 -2.265589 0.640537 0.535135 10 1 0 -2.205291 -0.430326 0.652744 11 1 0 -3.233712 1.098488 0.479676 12 6 0 -1.168187 1.354208 0.441313 13 1 0 -1.205431 2.422250 0.351037 14 6 0 0.199552 0.740629 0.827098 15 1 0 0.996482 1.344227 0.407380 16 1 0 0.268073 -0.258838 0.452398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089938 0.000000 3 H 1.086564 1.759350 0.000000 4 C 1.555970 2.168121 2.185104 0.000000 5 H 2.252470 3.072927 2.485209 1.072698 0.000000 6 C 2.493853 2.704302 3.358929 1.313458 2.074562 7 H 3.490073 3.770626 4.272634 2.098305 2.439289 8 H 2.722682 2.529885 3.706942 2.083461 3.035503 9 C 3.184551 3.593630 4.143597 2.937211 3.474109 10 H 3.268322 3.940848 4.067115 2.733259 2.933049 11 H 4.056259 4.281704 5.075823 3.665096 4.252863 12 C 2.539786 2.804305 3.480911 2.964553 3.674750 13 H 3.076306 2.964067 4.029557 3.676299 4.530414 14 C 1.569309 2.196140 2.183334 2.569071 3.102347 15 H 2.192523 2.508062 2.528524 3.509013 4.062093 16 H 2.163007 3.060381 2.476639 2.803947 2.967533 6 7 8 9 10 6 C 0.000000 7 H 1.073711 0.000000 8 H 1.070159 1.811827 0.000000 9 C 2.576433 2.976774 2.656616 0.000000 10 H 2.602612 2.799461 3.081029 1.078989 0.000000 11 H 2.940396 3.115557 2.797578 1.072408 1.850642 12 C 2.941499 3.696065 2.801046 1.312410 2.074814 13 H 3.484295 4.281699 3.008210 2.081425 3.037753 14 C 3.213707 4.107228 3.351679 2.484387 2.680448 15 H 4.165730 5.116829 4.141304 3.339552 3.668868 16 H 3.592687 4.315046 3.988897 2.689826 2.487384 11 12 13 14 15 11 H 0.000000 12 C 2.081649 0.000000 13 H 2.425452 1.072498 0.000000 14 C 3.469303 1.547907 2.242423 0.000000 15 H 4.237943 2.164958 2.452291 1.084247 0.000000 16 H 3.755739 2.159833 3.061000 1.069593 1.761369 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 -0.651176 -1.286864 0.219195 2 1 0 -0.720500 -1.322919 1.306328 3 1 0 -1.077582 -2.206209 -0.172727 4 6 0 -1.455326 -0.057391 -0.293428 5 1 0 -1.864008 -0.126428 -1.282819 6 6 0 -1.337547 1.109376 0.298140 7 1 0 -1.717184 2.018060 -0.129673 8 1 0 -0.956033 1.195949 1.294229 9 6 0 1.160600 1.278233 -0.309112 10 1 0 0.716407 1.267898 -1.292373 11 1 0 1.379235 2.223897 0.146932 12 6 0 1.442619 0.148599 0.296538 13 1 0 1.859371 0.136357 1.284677 14 6 0 0.851766 -1.185300 -0.220785 15 1 0 1.417196 -2.013645 0.191192 16 1 0 0.897482 -1.212884 -1.289045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346202 3.7341750 2.3450102 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 229.0376035520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.001088 0.003733 -0.011576 Ang= -1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.664954289 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0017 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 -0.012661454 -0.006093436 0.021552730 2 1 0.000633236 -0.003143602 -0.004101041 3 1 -0.001273407 0.001257215 -0.001082046 4 6 0.019641572 0.008652799 -0.023858602 5 1 0.001955104 -0.001727561 0.002358466 6 6 -0.001889569 0.001536193 0.029861053 7 1 0.000365772 -0.001553120 0.002058703 8 1 -0.001184787 0.000314964 -0.004126199 9 6 -0.001976220 -0.003258488 -0.019579104 10 1 -0.006254587 0.006654641 -0.001432171 11 1 -0.002903994 -0.003603660 -0.003709080 12 6 0.023928348 -0.007086638 0.013069436 13 1 0.000163391 0.001767558 -0.002673289 14 6 -0.023206582 0.018018745 -0.005884027 15 1 0.002414889 -0.003323808 0.002202637 16 1 0.002248289 -0.008411801 -0.004657464 ------------------------------------------------------------------- Cartesian Forces: Max 0.029861053 RMS 0.010204264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020795358 RMS 0.003988226 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.15D-02 DEPred=-2.12D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 3.9961D+00 3.1875D+00 Trust test= 1.01D+00 RLast= 1.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01418 0.01576 0.01711 0.02106 0.02148 Eigenvalues --- 0.02600 0.03139 0.03798 0.04087 0.04365 Eigenvalues --- 0.05367 0.05935 0.06361 0.07211 0.07331 Eigenvalues --- 0.08080 0.08474 0.09173 0.10081 0.10797 Eigenvalues --- 0.10981 0.13009 0.13729 0.14361 0.15185 Eigenvalues --- 0.15697 0.15858 0.19321 0.30231 0.34136 Eigenvalues --- 0.35112 0.37209 0.37228 0.37230 0.37241 Eigenvalues --- 0.37272 0.37301 0.37391 0.40743 0.43050 Eigenvalues --- 0.45558 0.53861 RFO step: Lambda=-1.04885715D-02 EMin= 1.41803936D-02 Quartic linear search produced a step of 0.24255. Iteration 1 RMS(Cart)= 0.04184621 RMS(Int)= 0.00852868 Iteration 2 RMS(Cart)= 0.01037383 RMS(Int)= 0.00215206 Iteration 3 RMS(Cart)= 0.00004310 RMS(Int)= 0.00215155 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00215155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00444 0.00313 -0.01290 -0.00977 2.04992 R2 2.05331 -0.00191 0.00104 -0.00663 -0.00559 2.04772 R3 2.94036 -0.02080 0.02667 -0.05929 -0.03256 2.90780 R4 2.96556 0.00188 -0.01891 0.11634 0.09847 3.06404 R5 4.08749 0.00234 -0.01834 0.05041 0.03164 4.11913 R6 2.02711 0.00211 -0.00053 0.00541 0.00488 2.03198 R7 2.48208 0.00627 -0.01659 0.02705 0.01090 2.49298 R8 2.02902 0.00088 -0.00142 -0.00128 -0.00322 2.02580 R9 2.02231 0.00067 -0.00204 0.00223 0.00020 2.02251 R10 4.86875 0.01211 0.12994 0.17073 0.29878 5.16754 R11 4.91822 0.00415 0.01178 0.05351 0.06484 4.98306 R12 5.29021 0.00285 0.01924 0.01646 0.03678 5.32699 R13 2.03899 -0.00690 -0.00582 -0.01569 -0.01942 2.01957 R14 2.02656 0.00127 -0.00207 0.00243 0.00036 2.02692 R15 2.48010 0.00633 -0.01669 0.02983 0.01329 2.49339 R16 2.02673 0.00198 -0.00113 0.00490 0.00377 2.03050 R17 2.92512 -0.01793 0.02433 -0.05149 -0.02734 2.89778 R18 2.04893 -0.00093 -0.00026 -0.00402 -0.00428 2.04465 R19 2.02124 0.00738 -0.00826 0.01937 0.01137 2.03261 A1 1.88265 -0.00012 -0.00155 0.02109 0.01803 1.90068 A2 1.89851 0.00319 -0.01812 0.04159 0.02246 1.92097 A3 1.92058 -0.00258 0.02627 -0.02620 0.00107 1.92165 A4 2.40709 -0.00049 0.02725 -0.01844 0.00842 2.41551 A5 1.92507 -0.00131 -0.00766 0.02180 0.01385 1.93892 A6 1.90654 0.00058 0.00469 -0.02426 -0.02037 1.88617 A7 1.62923 -0.00157 0.00693 -0.01843 -0.01155 1.61768 A8 1.92992 0.00020 -0.00198 -0.03256 -0.03471 1.89521 A9 1.68432 -0.00065 -0.00730 -0.04553 -0.05263 1.63168 A10 2.03747 -0.00187 -0.00040 -0.00856 -0.01149 2.02598 A11 2.10272 0.00252 0.00690 0.02222 0.02577 2.12849 A12 2.10220 -0.00004 0.00492 0.00620 0.00937 2.11157 A13 2.14198 0.00229 0.00990 -0.00031 0.00598 2.14795 A14 2.12122 -0.00138 -0.00046 -0.00049 -0.01062 2.11060 A15 1.60982 -0.00366 -0.02914 -0.03218 -0.06137 1.54845 A16 1.41985 -0.00034 -0.03010 0.00043 -0.02785 1.39200 A17 2.01358 -0.00048 0.01013 0.00677 0.01098 2.02455 A18 1.76548 -0.00022 -0.00263 0.00333 -0.00046 1.76502 A19 1.43882 0.00024 -0.03760 -0.01861 -0.05472 1.38410 A20 1.85725 -0.00203 -0.04093 -0.03334 -0.07793 1.77932 A21 1.72667 0.00318 -0.00099 0.05051 0.04929 1.77595 A22 1.61399 -0.00315 -0.01776 -0.01350 -0.03102 1.58297 A23 2.07134 -0.00463 0.00282 -0.03890 -0.04013 2.03120 A24 2.09527 0.00139 0.00055 0.01634 0.00732 2.10258 A25 2.11642 0.00328 0.01031 0.02276 0.03065 2.14707 A26 1.54762 0.00579 0.05008 0.08072 0.13461 1.68223 A27 2.11590 -0.00008 0.00888 -0.00159 0.00625 2.12215 A28 2.10073 -0.00008 0.00400 0.01837 0.01861 2.11934 A29 2.03354 0.00045 -0.00265 -0.00224 -0.00623 2.02731 A30 1.90460 0.00492 0.00447 0.00095 0.00639 1.91099 A31 1.92140 -0.00297 0.02271 -0.02680 -0.00483 1.91657 A32 1.90955 0.00052 -0.01180 0.03624 0.02398 1.93352 A33 1.91739 0.00156 -0.01488 0.03216 0.01577 1.93316 A34 1.91506 -0.00065 -0.00161 0.00479 0.00158 1.91663 D1 -2.65851 0.00071 0.01831 -0.01997 -0.00296 -2.66148 D2 0.78468 -0.00146 -0.01544 -0.09223 -0.10834 0.67633 D3 -0.59699 0.00172 -0.00101 0.04336 0.04206 -0.55492 D4 2.84620 -0.00045 -0.03475 -0.02889 -0.06332 2.78289 D5 1.51374 0.00173 -0.00159 0.00596 0.00330 1.51704 D6 -1.32625 -0.00045 -0.03534 -0.06630 -0.10208 -1.42833 D7 1.07885 -0.00041 0.00229 0.00938 0.01094 1.08978 D8 -1.76115 -0.00259 -0.03145 -0.06287 -0.09444 -1.85559 D9 -1.11230 -0.00060 0.00744 0.02802 0.03489 -1.07742 D10 0.98362 0.00128 0.00877 0.05672 0.06551 1.04914 D11 3.10716 0.00072 -0.00706 0.03244 0.02459 3.13175 D12 -1.08010 0.00261 -0.00573 0.06113 0.05522 -1.02488 D13 0.98546 0.00184 0.00065 0.04202 0.04137 1.02683 D14 3.08139 0.00372 0.00198 0.07072 0.07200 -3.12980 D15 2.92779 -0.00034 -0.00159 0.01813 0.01603 2.94381 D16 -0.34096 0.00382 0.08083 0.07748 0.15755 -0.18341 D17 1.09891 0.00191 0.01835 0.03590 0.05658 1.15549 D18 1.47425 0.00125 0.01308 0.03862 0.05053 1.52478 D19 0.09899 -0.00231 -0.03527 -0.05442 -0.09107 0.00792 D20 3.11343 0.00186 0.04715 0.00494 0.05046 -3.11930 D21 -1.72988 -0.00005 -0.01533 -0.03665 -0.05052 -1.78040 D22 -1.35455 -0.00072 -0.02059 -0.03392 -0.05656 -1.41111 D23 -3.13272 0.00048 -0.01805 0.01780 -0.00154 -3.13426 D24 -1.00025 0.00365 -0.01180 0.04579 0.03014 -0.97011 D25 0.98630 -0.00089 -0.01874 0.02603 0.00725 0.99356 D26 3.11877 0.00228 -0.01248 0.05402 0.03894 -3.12548 D27 -1.01173 -0.00044 -0.02159 0.02221 0.00381 -1.00792 D28 1.12074 0.00273 -0.01533 0.05020 0.03549 1.15623 D29 0.99105 -0.00213 0.03185 -0.04486 -0.01753 0.97352 D30 -1.31188 -0.00383 0.02963 -0.05399 -0.02700 -1.33887 D31 1.84868 -0.00652 -0.05283 -0.06576 -0.11710 1.73158 D32 -1.73125 -0.00271 -0.02764 -0.07339 -0.10101 -1.83226 D33 1.12763 -0.00144 0.00524 -0.01280 -0.00673 1.12090 D34 -3.11196 0.00231 0.04560 -0.00682 0.03852 -3.07345 D35 -0.25309 0.00358 0.07847 0.05377 0.13280 -0.12029 D36 0.04910 -0.00035 -0.03745 -0.01822 -0.05696 -0.00787 D37 2.90797 0.00092 -0.00457 0.04237 0.03732 2.94530 D38 -1.34020 0.00010 -0.01922 -0.02396 -0.04306 -1.38326 D39 2.83977 0.00040 -0.04274 -0.01387 -0.05618 2.78359 D40 0.73644 -0.00010 -0.02160 -0.06248 -0.08418 0.65226 D41 1.53156 0.00123 0.01480 0.03377 0.04806 1.57962 D42 -0.57166 0.00153 -0.00872 0.04385 0.03493 -0.53672 D43 -2.67498 0.00103 0.01242 -0.00476 0.00693 -2.66805 Item Value Threshold Converged? Maximum Force 0.020795 0.000450 NO RMS Force 0.003988 0.000300 NO Maximum Displacement 0.207760 0.001800 NO RMS Displacement 0.049762 0.001200 NO Predicted change in Energy=-7.638855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318111 0.715449 2.428044 2 1 0 0.294505 1.725630 2.822635 3 1 0 1.269903 0.262568 2.679416 4 6 0 -0.852724 -0.102447 3.000679 5 1 0 -0.698118 -1.164264 3.070450 6 6 0 -2.049498 0.422831 3.180042 7 1 0 -2.917511 -0.163561 3.407863 8 1 0 -2.206279 1.477748 3.090408 9 6 0 -2.278934 0.673126 0.466661 10 1 0 -2.258042 -0.374809 0.675317 11 1 0 -3.248945 1.120506 0.369735 12 6 0 -1.158556 1.368469 0.419885 13 1 0 -1.162423 2.432879 0.273077 14 6 0 0.186388 0.745090 0.812255 15 1 0 1.008156 1.306365 0.387570 16 1 0 0.239983 -0.279820 0.490352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.083605 1.764218 0.000000 4 C 1.538739 2.165571 2.177612 0.000000 5 H 2.231307 3.065649 2.462086 1.075280 0.000000 6 C 2.501339 2.705435 3.360764 1.319226 2.087369 7 H 3.493129 3.772079 4.271611 2.105440 2.457836 8 H 2.718891 2.527265 3.705323 2.082589 3.042232 9 C 3.254759 3.644306 4.202272 3.009458 3.557345 10 H 3.301102 3.941866 4.107196 2.730643 2.965344 11 H 4.138188 4.351889 5.146910 3.762893 4.361280 12 C 2.576758 2.830575 3.496557 2.986239 3.694893 13 H 3.128166 3.020445 4.051781 3.736791 4.580428 14 C 1.621419 2.239369 2.212040 2.566568 3.086653 15 H 2.233579 2.571890 2.531913 3.503707 4.026565 16 H 2.179751 3.076417 2.479299 2.743577 2.884299 6 7 8 9 10 6 C 0.000000 7 H 1.072009 0.000000 8 H 1.070264 1.816734 0.000000 9 C 2.734543 3.123859 2.745314 0.000000 10 H 2.636923 2.818924 3.044226 1.068710 0.000000 11 H 3.134207 3.314951 2.935446 1.072598 1.819681 12 C 3.050652 3.790653 2.870777 1.319445 2.076808 13 H 3.643850 4.432687 3.152660 2.093037 3.040607 14 C 3.272530 4.146928 3.384025 2.490467 2.692241 15 H 4.234121 5.166595 4.203248 3.348463 3.684724 16 H 3.601371 4.300600 3.979137 2.693253 2.506664 11 12 13 14 15 11 H 0.000000 12 C 2.105642 0.000000 13 H 2.466828 1.074494 0.000000 14 C 3.484003 1.533437 2.226799 0.000000 15 H 4.261194 2.167843 2.448173 1.081984 0.000000 16 H 3.761394 2.162807 3.061484 1.075609 1.765399 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 -0.731381 -1.257229 0.235396 2 1 0 -0.796764 -1.278006 1.317993 3 1 0 -1.169237 -2.166063 -0.160209 4 6 0 -1.450022 -0.012045 -0.313048 5 1 0 -1.850012 -0.096765 -1.307562 6 6 0 -1.383708 1.156816 0.295000 7 1 0 -1.723476 2.069433 -0.153207 8 1 0 -0.966809 1.243197 1.276936 9 6 0 1.285599 1.242066 -0.292586 10 1 0 0.766426 1.296334 -1.225139 11 1 0 1.576186 2.176686 0.146177 12 6 0 1.470415 0.079604 0.303618 13 1 0 1.934753 0.010252 1.270115 14 6 0 0.821435 -1.203916 -0.228202 15 1 0 1.343566 -2.078145 0.137575 16 1 0 0.811338 -1.208694 -1.303752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5431212 3.5350726 2.2679532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9858650928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.001980 0.003473 0.019217 Ang= -2.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724321. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.673042115 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014975085 -0.005852097 -0.006837025 2 1 0.000509337 -0.000720680 -0.003127049 3 1 -0.000366438 0.000759251 0.000219611 4 6 0.010431144 0.009076448 -0.008937547 5 1 -0.000330809 -0.000182858 0.001408189 6 6 0.007155589 -0.002033114 0.011186639 7 1 0.000531580 -0.001938097 0.004241126 8 1 -0.001360228 0.000771311 0.000178524 9 6 0.003531343 0.005853004 -0.007345562 10 1 -0.002357856 -0.001796832 -0.004032344 11 1 -0.000288665 0.000876621 -0.005020521 12 6 0.011342392 -0.008422046 0.007105784 13 1 -0.001216917 0.000100294 -0.001992140 14 6 -0.015436868 0.008426108 0.016276428 15 1 0.001733976 -0.001342347 0.001550888 16 1 0.001097505 -0.003574964 -0.004875001 ------------------------------------------------------------------- Cartesian Forces: Max 0.016276428 RMS 0.006159754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016088592 RMS 0.003212344 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.09D-03 DEPred=-7.64D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-01 DXNew= 5.0454D+00 1.7045D+00 Trust test= 1.06D+00 RLast= 5.68D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00838 0.01552 0.02033 0.02089 0.02438 Eigenvalues --- 0.02565 0.03125 0.03847 0.04037 0.04441 Eigenvalues --- 0.05628 0.05842 0.06363 0.07477 0.07487 Eigenvalues --- 0.07803 0.08472 0.09353 0.09979 0.10673 Eigenvalues --- 0.11716 0.12673 0.13882 0.14462 0.15670 Eigenvalues --- 0.15888 0.16515 0.19505 0.30519 0.33858 Eigenvalues --- 0.34710 0.36335 0.37216 0.37230 0.37234 Eigenvalues --- 0.37249 0.37304 0.37434 0.37578 0.40662 Eigenvalues --- 0.45561 0.55482 RFO step: Lambda=-1.09905218D-02 EMin= 8.37914646D-03 Quartic linear search produced a step of 0.54776. Iteration 1 RMS(Cart)= 0.06127574 RMS(Int)= 0.01933837 Iteration 2 RMS(Cart)= 0.02377989 RMS(Int)= 0.00212488 Iteration 3 RMS(Cart)= 0.00022110 RMS(Int)= 0.00211134 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00211134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00182 -0.00535 -0.00241 -0.00776 2.04216 R2 2.04772 -0.00059 -0.00306 0.00239 -0.00068 2.04704 R3 2.90780 -0.01609 -0.01784 -0.00551 -0.02273 2.88507 R4 3.06404 -0.01314 0.05394 -0.20570 -0.15016 2.91388 R5 4.11913 -0.00124 0.01733 -0.10311 -0.08637 4.03276 R6 2.03198 0.00022 0.00267 0.00092 0.00360 2.03558 R7 2.49298 -0.00466 0.00597 -0.00798 -0.00224 2.49074 R8 2.02580 0.00131 -0.00176 0.00196 0.00011 2.02591 R9 2.02251 0.00094 0.00011 0.00521 0.00532 2.02782 R10 5.16754 0.00554 0.16366 0.27434 0.43432 5.60186 R11 4.98306 0.00276 0.03552 0.14279 0.17811 5.16117 R12 5.32699 0.00422 0.02015 0.18432 0.20667 5.53367 R13 2.01957 0.00161 -0.01064 0.01362 0.00444 2.02401 R14 2.02692 0.00108 0.00020 0.00387 0.00407 2.03098 R15 2.49339 -0.00478 0.00728 -0.00785 -0.00066 2.49273 R16 2.03050 0.00038 0.00207 0.00146 0.00352 2.03402 R17 2.89778 -0.01327 -0.01498 0.00128 -0.01287 2.88491 R18 2.04465 0.00001 -0.00234 0.00486 0.00252 2.04717 R19 2.03261 0.00571 0.00623 0.02338 0.03009 2.06269 A1 1.90068 0.00006 0.00988 -0.02295 -0.01343 1.88725 A2 1.92097 0.00205 0.01230 -0.00679 0.00590 1.92687 A3 1.92165 -0.00211 0.00058 0.01463 0.01552 1.93717 A4 2.41551 -0.00112 0.00461 0.02801 0.03260 2.44811 A5 1.93892 -0.00201 0.00759 -0.03476 -0.02793 1.91099 A6 1.88617 -0.00047 -0.01116 0.01804 0.00696 1.89312 A7 1.61768 -0.00056 -0.00633 0.01998 0.01407 1.63175 A8 1.89521 0.00239 -0.01901 0.03274 0.01270 1.90792 A9 1.63168 0.00067 -0.02883 0.00656 -0.02381 1.60788 A10 2.02598 0.00035 -0.00629 -0.00104 -0.01033 2.01565 A11 2.12849 0.00017 0.01412 0.00465 0.01802 2.14651 A12 2.11157 -0.00047 0.00513 0.00184 0.00422 2.11579 A13 2.14795 0.00046 0.00327 -0.00533 -0.00229 2.14566 A14 2.11060 -0.00028 -0.00582 0.01068 -0.00222 2.10838 A15 1.54845 -0.00220 -0.03362 -0.04289 -0.07738 1.47107 A16 1.39200 -0.00125 -0.01526 -0.01587 -0.03204 1.35997 A17 2.02455 -0.00019 0.00601 -0.00592 -0.00362 2.02094 A18 1.76502 0.00133 -0.00025 0.03992 0.03664 1.80166 A19 1.38410 0.00012 -0.02997 -0.03413 -0.06109 1.32301 A20 1.77932 -0.00006 -0.04268 -0.05424 -0.09865 1.68067 A21 1.77595 0.00395 0.02700 0.07064 0.09635 1.87231 A22 1.58297 -0.00350 -0.01699 -0.04128 -0.05769 1.52527 A23 2.03120 -0.00017 -0.02198 -0.00040 -0.01919 2.01202 A24 2.10258 -0.00048 0.00401 -0.00141 -0.00606 2.09653 A25 2.14707 0.00059 0.01679 -0.00022 0.01691 2.16398 A26 1.68223 0.00194 0.07374 0.08250 0.15790 1.84013 A27 2.12215 -0.00147 0.00342 -0.00333 -0.00217 2.11998 A28 2.11934 -0.00022 0.01019 0.00572 0.01445 2.13379 A29 2.02731 0.00174 -0.00341 0.00395 -0.00158 2.02573 A30 1.91099 0.00343 0.00350 0.03510 0.03882 1.94981 A31 1.91657 -0.00337 -0.00265 0.00515 0.00310 1.91967 A32 1.93352 -0.00006 0.01313 -0.02390 -0.01198 1.92155 A33 1.93316 -0.00349 0.00864 -0.02270 -0.01383 1.91934 A34 1.91663 -0.00072 0.00086 -0.03286 -0.03277 1.88386 D1 -2.66148 -0.00043 -0.00162 0.01452 0.01213 -2.64935 D2 0.67633 -0.00069 -0.05935 -0.01645 -0.07532 0.60101 D3 -0.55492 -0.00030 0.02304 -0.04154 -0.01858 -0.57350 D4 2.78289 -0.00056 -0.03468 -0.07251 -0.10603 2.67686 D5 1.51704 -0.00057 0.00181 -0.01968 -0.01893 1.49811 D6 -1.42833 -0.00083 -0.05591 -0.05065 -0.10638 -1.53472 D7 1.08978 -0.00082 0.00599 -0.02060 -0.01461 1.07518 D8 -1.85559 -0.00108 -0.05173 -0.05157 -0.10206 -1.95765 D9 -1.07742 -0.00014 0.01911 0.03544 0.05488 -1.02254 D10 1.04914 -0.00017 0.03589 0.03168 0.06770 1.11684 D11 3.13175 0.00128 0.01347 0.04403 0.05795 -3.09349 D12 -1.02488 0.00125 0.03025 0.04027 0.07077 -0.95411 D13 1.02683 0.00258 0.02266 0.05640 0.08018 1.10701 D14 -3.12980 0.00255 0.03944 0.05264 0.09300 -3.03680 D15 2.94381 -0.00093 0.00878 -0.01173 -0.00458 2.93923 D16 -0.18341 0.00005 0.08630 0.03800 0.12426 -0.05914 D17 1.15549 -0.00112 0.03099 -0.03057 0.00221 1.15770 D18 1.52478 -0.00072 0.02768 -0.03572 -0.01015 1.51463 D19 0.00792 -0.00130 -0.04988 -0.04391 -0.09544 -0.08752 D20 -3.11930 -0.00032 0.02764 0.00582 0.03340 -3.08590 D21 -1.78040 -0.00149 -0.02767 -0.06275 -0.08865 -1.86905 D22 -1.41111 -0.00109 -0.03098 -0.06790 -0.10101 -1.51213 D23 -3.13426 0.00093 -0.00084 0.02820 0.02454 -3.10972 D24 -0.97011 0.00124 0.01651 0.02822 0.03995 -0.93016 D25 0.99356 0.00080 0.00397 0.03902 0.04128 1.03483 D26 -3.12548 0.00112 0.02133 0.03904 0.05668 -3.06879 D27 -1.00792 0.00114 0.00209 0.05420 0.05873 -0.94919 D28 1.15623 0.00146 0.01944 0.05423 0.07414 1.23037 D29 0.97352 -0.00178 -0.00960 -0.04493 -0.06383 0.90970 D30 -1.33887 -0.00446 -0.01479 -0.07858 -0.09599 -1.43486 D31 1.73158 -0.00540 -0.06414 -0.10963 -0.17506 1.55653 D32 -1.83226 -0.00217 -0.05533 -0.08129 -0.13627 -1.96853 D33 1.12090 -0.00165 -0.00368 -0.03970 -0.04358 1.07732 D34 -3.07345 0.00138 0.02110 0.00923 0.03202 -3.04143 D35 -0.12029 0.00190 0.07274 0.05082 0.12471 0.00443 D36 -0.00787 0.00033 -0.03120 -0.02395 -0.05589 -0.06375 D37 2.94530 0.00085 0.02044 0.01763 0.03680 2.98210 D38 -1.38326 -0.00170 -0.02358 -0.04104 -0.06272 -1.44598 D39 2.78359 0.00030 -0.03078 -0.05519 -0.08468 2.69891 D40 0.65226 0.00364 -0.04611 0.01852 -0.02694 0.62532 D41 1.57962 -0.00153 0.02633 -0.00236 0.02510 1.60472 D42 -0.53672 0.00047 0.01914 -0.01652 0.00314 -0.53358 D43 -2.66805 0.00381 0.00380 0.05719 0.06088 -2.60717 Item Value Threshold Converged? Maximum Force 0.016089 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.352510 0.001800 NO RMS Displacement 0.077142 0.001200 NO Predicted change in Energy=-7.961650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286534 0.737280 2.399352 2 1 0 0.245937 1.744044 2.790004 3 1 0 1.246254 0.310999 2.665141 4 6 0 -0.831652 -0.111770 2.999038 5 1 0 -0.625403 -1.166625 3.070219 6 6 0 -2.020339 0.373653 3.296732 7 1 0 -2.857970 -0.247431 3.545638 8 1 0 -2.233525 1.418266 3.174951 9 6 0 -2.283836 0.724944 0.365064 10 1 0 -2.320892 -0.301849 0.667535 11 1 0 -3.238176 1.184561 0.183194 12 6 0 -1.142508 1.385247 0.402305 13 1 0 -1.096288 2.439679 0.191162 14 6 0 0.160042 0.735561 0.862593 15 1 0 1.007145 1.246190 0.420726 16 1 0 0.190693 -0.306987 0.540734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080662 0.000000 3 H 1.083246 1.752097 0.000000 4 C 1.526712 2.156140 2.146606 0.000000 5 H 2.215072 3.051188 2.418794 1.077183 0.000000 6 C 2.501835 2.696433 3.327682 1.318042 2.090361 7 H 3.488772 3.764465 4.234593 2.103127 2.460751 8 H 2.723232 2.530227 3.687114 2.082596 3.046094 9 C 3.278000 3.649472 4.233585 3.121979 3.694089 10 H 3.298128 3.908857 4.134071 2.773062 3.065193 11 H 4.187480 4.387199 5.199354 3.924387 4.548579 12 C 2.539728 2.785250 3.461303 3.013423 3.727896 13 H 3.112308 3.006568 4.017381 3.803169 4.638548 14 C 1.541957 2.177000 2.146925 2.503163 3.018086 15 H 2.166387 2.537868 2.443185 3.445711 3.937855 16 H 2.134043 3.044502 2.451371 2.669561 2.793435 6 7 8 9 10 6 C 0.000000 7 H 1.072066 0.000000 8 H 1.073078 1.817110 0.000000 9 C 2.964374 3.375084 2.894597 0.000000 10 H 2.731174 2.928291 3.041968 1.071059 0.000000 11 H 3.440177 3.674396 3.164577 1.074750 1.812571 12 C 3.189298 3.935605 2.979761 1.319097 2.074904 13 H 3.842773 4.645061 3.352550 2.093043 3.040158 14 C 3.287867 4.156128 3.397389 2.494030 2.696163 15 H 4.265958 5.189903 4.256443 3.332469 3.678745 16 H 3.598258 4.281044 3.973969 2.686827 2.514789 11 12 13 14 15 11 H 0.000000 12 C 2.116626 0.000000 13 H 2.482552 1.076357 0.000000 14 C 3.494433 1.526628 2.221081 0.000000 15 H 4.252407 2.154224 2.429309 1.083316 0.000000 16 H 3.756287 2.158760 3.053309 1.091531 1.758794 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 -0.715230 -1.216269 0.244411 2 1 0 -0.772494 -1.222824 1.323535 3 1 0 -1.177032 -2.124579 -0.123196 4 6 0 -1.453220 -0.004964 -0.320353 5 1 0 -1.862133 -0.130780 -1.308930 6 6 0 -1.488605 1.162590 0.290220 7 1 0 -1.846942 2.056287 -0.181187 8 1 0 -1.034306 1.292850 1.253621 9 6 0 1.420182 1.215111 -0.278743 10 1 0 0.820599 1.344083 -1.156829 11 1 0 1.812247 2.120983 0.146426 12 6 0 1.494425 0.034340 0.304596 13 1 0 2.015183 -0.099964 1.236968 14 6 0 0.751401 -1.187100 -0.230749 15 1 0 1.257901 -2.094535 0.075179 16 1 0 0.733259 -1.163763 -1.321879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6702922 3.3353005 2.2080554 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5918910478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.001274 0.001100 0.008539 Ang= -1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724209. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680161981 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0017 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 -0.007009425 -0.006546773 0.014356654 2 1 -0.000608521 0.002372081 -0.000735925 3 1 0.001567358 0.001074553 0.000891178 4 6 0.005114334 0.005978399 0.001246577 5 1 -0.001947721 0.000558190 0.000180039 6 6 0.002958386 -0.001665093 -0.003816661 7 1 0.001496264 -0.001799091 0.006919714 8 1 0.000017746 -0.000025462 0.003147133 9 6 0.000825065 0.004154448 0.004960135 10 1 -0.000826656 -0.002038683 -0.006478732 11 1 0.002835246 0.002040726 -0.005970369 12 6 0.004294334 -0.004603923 0.001390886 13 1 -0.001425227 -0.000877230 -0.001056947 14 6 -0.008145814 -0.004137350 -0.013469412 15 1 0.000880780 -0.000029290 0.000283532 16 1 -0.000026149 0.005544499 -0.001847803 ------------------------------------------------------------------- Cartesian Forces: Max 0.014356654 RMS 0.004445502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009252530 RMS 0.002133684 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.12D-03 DEPred=-7.96D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 5.0454D+00 2.3123D+00 Trust test= 8.94D-01 RLast= 7.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01662 0.02031 0.02081 0.02280 Eigenvalues --- 0.02611 0.03037 0.03739 0.04084 0.04622 Eigenvalues --- 0.05587 0.05796 0.06211 0.06818 0.07409 Eigenvalues --- 0.08084 0.08362 0.09574 0.10212 0.10623 Eigenvalues --- 0.11936 0.13018 0.13703 0.14308 0.15927 Eigenvalues --- 0.15975 0.18314 0.19720 0.31120 0.32706 Eigenvalues --- 0.34269 0.36429 0.37218 0.37230 0.37234 Eigenvalues --- 0.37269 0.37308 0.37448 0.37722 0.40676 Eigenvalues --- 0.45552 0.53064 RFO step: Lambda=-5.64498526D-03 EMin= 8.55801125D-03 Quartic linear search produced a step of 0.19134. Iteration 1 RMS(Cart)= 0.05820865 RMS(Int)= 0.00249282 Iteration 2 RMS(Cart)= 0.00278743 RMS(Int)= 0.00101026 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00101025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00197 -0.00149 0.00294 0.00146 2.04361 R2 2.04704 0.00118 -0.00013 0.00216 0.00203 2.04907 R3 2.88507 -0.00744 -0.00435 -0.04826 -0.05202 2.83304 R4 2.91388 0.00925 -0.02873 0.08437 0.05656 2.97043 R5 4.03276 0.00290 -0.01653 0.07696 0.06009 4.09285 R6 2.03558 -0.00091 0.00069 -0.00146 -0.00077 2.03481 R7 2.49074 -0.00527 -0.00043 -0.00818 -0.00898 2.48175 R8 2.02591 0.00046 0.00002 0.00219 0.00231 2.02822 R9 2.02782 -0.00039 0.00102 0.00173 0.00274 2.03057 R10 5.60186 0.00365 0.08310 0.13700 0.21822 5.82007 R11 5.16117 0.00206 0.03408 0.09483 0.12785 5.28903 R12 5.53367 0.00422 0.03955 0.13850 0.17995 5.71362 R13 2.02401 0.00129 0.00085 0.00710 0.00841 2.03241 R14 2.03098 -0.00063 0.00078 -0.00074 0.00004 2.03102 R15 2.49273 -0.00539 -0.00013 -0.00852 -0.00880 2.48393 R16 2.03402 -0.00071 0.00067 -0.00095 -0.00027 2.03375 R17 2.88491 -0.00702 -0.00246 -0.04517 -0.04680 2.83811 R18 2.04717 0.00056 0.00048 0.00134 0.00182 2.04899 R19 2.06269 -0.00595 0.00576 -0.00951 -0.00349 2.05921 A1 1.88725 -0.00023 -0.00257 0.00668 0.00376 1.89101 A2 1.92687 0.00039 0.00113 0.01441 0.01635 1.94321 A3 1.93717 -0.00027 0.00297 -0.01168 -0.00861 1.92856 A4 2.44811 -0.00219 0.00624 -0.02662 -0.02042 2.42769 A5 1.91099 0.00004 -0.00534 0.01507 0.00935 1.92034 A6 1.89312 -0.00034 0.00133 -0.01717 -0.01533 1.87779 A7 1.63175 0.00097 0.00269 0.01014 0.01311 1.64486 A8 1.90792 0.00040 0.00243 -0.00731 -0.00608 1.90183 A9 1.60788 0.00133 -0.00455 -0.01303 -0.01872 1.58915 A10 2.01565 0.00208 -0.00198 0.00907 0.00632 2.02196 A11 2.14651 -0.00064 0.00345 0.00771 0.01161 2.15812 A12 2.11579 -0.00147 0.00081 -0.01540 -0.01541 2.10038 A13 2.14566 0.00003 -0.00044 -0.00447 -0.00428 2.14138 A14 2.10838 0.00004 -0.00042 0.00493 0.00322 2.11160 A15 1.47107 0.00019 -0.01481 -0.00915 -0.02512 1.44595 A16 1.35997 0.00060 -0.00613 0.02023 0.01213 1.37209 A17 2.02094 0.00033 -0.00069 0.00580 0.00397 2.02491 A18 1.80166 0.00148 0.00701 0.04495 0.05038 1.85203 A19 1.32301 0.00122 -0.01169 0.01241 0.00227 1.32528 A20 1.68067 0.00113 -0.01888 -0.00315 -0.02244 1.65824 A21 1.87231 0.00300 0.01844 0.08075 0.09891 1.97122 A22 1.52527 0.00017 -0.01104 -0.00153 -0.01306 1.51221 A23 2.01202 0.00144 -0.00367 0.00681 0.00515 2.01716 A24 2.09653 0.00013 -0.00116 0.01414 0.00985 2.10638 A25 2.16398 -0.00121 0.00324 -0.01196 -0.00945 2.15453 A26 1.84013 0.00091 0.03021 0.04344 0.07149 1.91162 A27 2.11998 -0.00189 -0.00041 -0.02016 -0.02129 2.09869 A28 2.13379 0.00036 0.00277 0.01475 0.01717 2.15096 A29 2.02573 0.00154 -0.00030 0.00777 0.00687 2.03261 A30 1.94981 0.00003 0.00743 -0.00854 -0.00145 1.94837 A31 1.91967 0.00018 0.00059 -0.01286 -0.01119 1.90848 A32 1.92155 -0.00031 -0.00229 0.00674 0.00375 1.92530 A33 1.91934 0.00077 -0.00265 0.01364 0.01152 1.93086 A34 1.88386 -0.00007 -0.00627 -0.00610 -0.01225 1.87161 D1 -2.64935 -0.00056 0.00232 -0.03527 -0.03304 -2.68239 D2 0.60101 -0.00021 -0.01441 -0.04851 -0.06261 0.53841 D3 -0.57350 -0.00058 -0.00355 -0.00892 -0.01209 -0.58559 D4 2.67686 -0.00023 -0.02029 -0.02216 -0.04166 2.63521 D5 1.49811 -0.00073 -0.00362 -0.02520 -0.02882 1.46929 D6 -1.53472 -0.00038 -0.02036 -0.03844 -0.05839 -1.59311 D7 1.07518 0.00094 -0.00280 -0.00183 -0.00440 1.07078 D8 -1.95765 0.00128 -0.01953 -0.01507 -0.03396 -1.99161 D9 -1.02254 0.00051 0.01050 0.05010 0.06120 -0.96133 D10 1.11684 0.00027 0.01295 0.04378 0.05718 1.17402 D11 -3.09349 0.00116 0.01109 0.05947 0.07088 -3.02261 D12 -0.95411 0.00092 0.01354 0.05315 0.06686 -0.88726 D13 1.10701 0.00109 0.01534 0.05563 0.07200 1.17901 D14 -3.03680 0.00084 0.01780 0.04931 0.06798 -2.96882 D15 2.93923 0.00161 -0.00088 0.03766 0.03506 2.97429 D16 -0.05914 -0.00187 0.02378 -0.01714 0.00672 -0.05242 D17 1.15770 -0.00028 0.00042 -0.00990 -0.00878 1.14892 D18 1.51463 -0.00018 -0.00194 -0.00986 -0.01326 1.50136 D19 -0.08752 0.00176 -0.01826 0.02209 0.00282 -0.08470 D20 -3.08590 -0.00172 0.00639 -0.03271 -0.02552 -3.11142 D21 -1.86905 -0.00013 -0.01696 -0.02547 -0.04102 -1.91007 D22 -1.51213 -0.00004 -0.01933 -0.02543 -0.04551 -1.55763 D23 -3.10972 0.00167 0.00470 0.05398 0.05750 -3.05222 D24 -0.93016 0.00093 0.00764 0.05379 0.06096 -0.86921 D25 1.03483 0.00156 0.00790 0.05913 0.06630 1.10113 D26 -3.06879 0.00081 0.01085 0.05894 0.06976 -2.99903 D27 -0.94919 0.00130 0.01124 0.05907 0.06983 -0.87936 D28 1.23037 0.00055 0.01419 0.05888 0.07329 1.30366 D29 0.90970 -0.00127 -0.01221 -0.08283 -0.09821 0.81149 D30 -1.43486 -0.00316 -0.01837 -0.11112 -0.13061 -1.56547 D31 1.55653 -0.00079 -0.03350 -0.04934 -0.08527 1.47126 D32 -1.96853 -0.00115 -0.02607 -0.05655 -0.08187 -2.05040 D33 1.07732 -0.00093 -0.00834 -0.02557 -0.03415 1.04317 D34 -3.04143 -0.00044 0.00613 -0.03069 -0.02275 -3.06417 D35 0.00443 -0.00022 0.02386 0.00029 0.02498 0.02940 D36 -0.06375 0.00240 -0.01069 0.03870 0.02778 -0.03597 D37 2.98210 0.00262 0.00704 0.06967 0.07550 3.05760 D38 -1.44598 0.00090 -0.01200 -0.01400 -0.02443 -1.47041 D39 2.69891 0.00087 -0.01620 0.00354 -0.01180 2.68711 D40 0.62532 0.00067 -0.00515 -0.00153 -0.00617 0.61915 D41 1.60472 0.00094 0.00480 0.01392 0.02013 1.62485 D42 -0.53358 0.00090 0.00060 0.03147 0.03277 -0.50081 D43 -2.60717 0.00070 0.01165 0.02640 0.03839 -2.56878 Item Value Threshold Converged? Maximum Force 0.009253 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.243850 0.001800 NO RMS Displacement 0.060170 0.001200 NO Predicted change in Energy=-3.550913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257706 0.754771 2.420004 2 1 0 0.184560 1.771808 2.780262 3 1 0 1.236754 0.369411 2.682131 4 6 0 -0.811280 -0.112507 3.013842 5 1 0 -0.580369 -1.162021 3.081993 6 6 0 -1.999951 0.328845 3.355885 7 1 0 -2.802216 -0.325781 3.638354 8 1 0 -2.250477 1.369887 3.265972 9 6 0 -2.285386 0.770717 0.321293 10 1 0 -2.384667 -0.250177 0.644763 11 1 0 -3.202134 1.264016 0.054154 12 6 0 -1.123599 1.382796 0.379257 13 1 0 -1.046352 2.424773 0.121289 14 6 0 0.135658 0.715645 0.853352 15 1 0 1.003598 1.193934 0.413372 16 1 0 0.154173 -0.330356 0.548467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081434 0.000000 3 H 1.084319 1.755978 0.000000 4 C 1.499182 2.144038 2.129958 0.000000 5 H 2.194240 3.046885 2.409794 1.076775 0.000000 6 C 2.480786 2.680592 3.306335 1.313288 2.076755 7 H 3.466279 3.749271 4.208436 2.097457 2.438327 8 H 2.717537 2.515325 3.674588 2.081430 3.038695 9 C 3.297296 3.626202 4.259116 3.194197 3.776775 10 H 3.338194 3.905087 4.201124 2.847286 3.166551 11 H 4.222211 4.377123 5.235484 4.046078 4.682639 12 C 2.543043 2.761781 3.449847 3.045408 3.751796 13 H 3.126270 3.001940 3.999374 3.854855 4.674184 14 C 1.571886 2.197920 2.162572 2.500048 3.000860 15 H 2.185359 2.570395 2.425173 3.429725 3.896282 16 H 2.165842 3.066093 2.492825 2.656620 2.765858 6 7 8 9 10 6 C 0.000000 7 H 1.073290 0.000000 8 H 1.074530 1.821640 0.000000 9 C 3.079850 3.531616 3.005222 0.000000 10 H 2.798832 3.023516 3.084372 1.075506 0.000000 11 H 3.636099 3.941303 3.351512 1.074771 1.819299 12 C 3.277060 4.044589 3.098894 1.314438 2.080236 13 H 3.970501 4.797744 3.528701 2.076321 3.036523 14 C 3.312569 4.179941 3.455779 2.479431 2.707095 15 H 4.292793 5.214811 4.330969 3.317379 3.690438 16 H 3.599499 4.276407 4.007243 2.686153 2.541930 11 12 13 14 15 11 H 0.000000 12 C 2.107156 0.000000 13 H 2.449339 1.076212 0.000000 14 C 3.475670 1.501861 2.203221 0.000000 15 H 4.221626 2.135837 2.408852 1.084280 0.000000 16 H 3.748487 2.143880 3.035535 1.089685 1.750209 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 -0.724321 -1.187769 0.267661 2 1 0 -0.747550 -1.165179 1.348609 3 1 0 -1.170856 -2.118568 -0.063949 4 6 0 -1.466849 -0.024676 -0.318352 5 1 0 -1.872632 -0.175335 -1.304297 6 6 0 -1.558924 1.148410 0.264843 7 1 0 -1.962591 2.011410 -0.229359 8 1 0 -1.133515 1.317846 1.236920 9 6 0 1.477337 1.212113 -0.247544 10 1 0 0.865114 1.404008 -1.110720 11 1 0 1.956714 2.072870 0.181905 12 6 0 1.515908 0.015437 0.294883 13 1 0 2.074292 -0.151953 1.199549 14 6 0 0.759042 -1.160989 -0.251708 15 1 0 1.252551 -2.086576 0.022882 16 1 0 0.725315 -1.123677 -1.340232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7928173 3.1821566 2.1596081 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 225.9637283913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000375 0.001785 -0.000612 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724097. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684080020 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0015 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 0.003618151 -0.002301117 -0.004756934 2 1 -0.000775463 0.001486448 -0.001330463 3 1 0.000777182 0.001508297 0.001271544 4 6 0.001146058 -0.002583897 0.005888281 5 1 -0.001097127 -0.000088653 -0.001005392 6 6 -0.004918656 0.001546729 -0.002000677 7 1 0.001925674 -0.000714097 0.005475444 8 1 -0.000086969 -0.000873743 0.002221361 9 6 -0.005880079 -0.002553725 0.004216928 10 1 -0.000128853 0.000962279 -0.006313342 11 1 0.002480265 0.001404634 -0.002989917 12 6 -0.000779347 0.002781433 -0.003765176 13 1 -0.000182303 -0.000190367 -0.000186292 14 6 0.004309318 -0.004777116 0.002018112 15 1 0.000275769 0.000547917 0.000921036 16 1 -0.000683620 0.003844978 0.000335486 ------------------------------------------------------------------- Cartesian Forces: Max 0.006313342 RMS 0.002764692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005017979 RMS 0.001228948 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.92D-03 DEPred=-3.55D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 5.0454D+00 1.5150D+00 Trust test= 1.10D+00 RLast= 5.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00631 0.01656 0.02044 0.02067 0.02184 Eigenvalues --- 0.02449 0.02906 0.03599 0.04010 0.04532 Eigenvalues --- 0.05582 0.05705 0.06203 0.06975 0.07517 Eigenvalues --- 0.07966 0.08425 0.09588 0.10087 0.10596 Eigenvalues --- 0.11887 0.13013 0.13745 0.14163 0.15918 Eigenvalues --- 0.16018 0.19754 0.20438 0.31486 0.33554 Eigenvalues --- 0.34690 0.36525 0.37218 0.37230 0.37234 Eigenvalues --- 0.37266 0.37301 0.37401 0.37730 0.40828 Eigenvalues --- 0.45550 0.57416 RFO step: Lambda=-2.96400097D-03 EMin= 6.31067468D-03 Quartic linear search produced a step of 0.52392. Iteration 1 RMS(Cart)= 0.06012646 RMS(Int)= 0.00965912 Iteration 2 RMS(Cart)= 0.00925843 RMS(Int)= 0.00121021 Iteration 3 RMS(Cart)= 0.00003510 RMS(Int)= 0.00120972 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00120972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 0.00101 0.00076 0.00361 0.00438 2.04799 R2 2.04907 0.00047 0.00106 0.00255 0.00361 2.05267 R3 2.83304 0.00502 -0.02726 0.02128 -0.00516 2.82789 R4 2.97043 -0.00107 0.02963 -0.04787 -0.01717 2.95327 R5 4.09285 -0.00103 0.03148 -0.03625 -0.00537 4.08748 R6 2.03481 -0.00021 -0.00040 0.00010 -0.00031 2.03450 R7 2.48175 0.00276 -0.00471 0.00827 0.00314 2.48489 R8 2.02822 -0.00076 0.00121 -0.00154 -0.00031 2.02792 R9 2.03057 -0.00101 0.00144 -0.00307 -0.00163 2.02894 R10 5.82007 0.00200 0.11433 0.14625 0.25870 6.07878 R11 5.28903 0.00167 0.06698 0.12676 0.19215 5.48117 R12 5.71362 0.00371 0.09428 0.20128 0.29794 6.01156 R13 2.03241 -0.00117 0.00440 -0.00718 -0.00254 2.02988 R14 2.03102 -0.00073 0.00002 -0.00235 -0.00233 2.02869 R15 2.48393 0.00301 -0.00461 0.00946 0.00461 2.48854 R16 2.03375 -0.00015 -0.00014 0.00022 0.00008 2.03382 R17 2.83811 0.00494 -0.02452 0.02099 -0.00253 2.83558 R18 2.04899 0.00009 0.00095 0.00118 0.00213 2.05112 R19 2.05921 -0.00250 -0.00183 -0.00753 -0.00880 2.05041 A1 1.89101 -0.00022 0.00197 -0.01395 -0.01223 1.87878 A2 1.94321 0.00002 0.00856 -0.01646 -0.00677 1.93644 A3 1.92856 -0.00070 -0.00451 -0.00003 -0.00422 1.92433 A4 2.42769 -0.00147 -0.01070 0.00027 -0.01078 2.41691 A5 1.92034 0.00055 0.00490 -0.00029 0.00413 1.92447 A6 1.87779 0.00022 -0.00803 0.01292 0.00540 1.88319 A7 1.64486 0.00118 0.00687 0.02678 0.03417 1.67903 A8 1.90183 0.00015 -0.00319 0.01861 0.01377 1.91561 A9 1.58915 0.00038 -0.00981 0.00858 -0.00263 1.58653 A10 2.02196 0.00058 0.00331 -0.00311 -0.00040 2.02156 A11 2.15812 0.00000 0.00608 0.01014 0.01724 2.17536 A12 2.10038 -0.00062 -0.00807 -0.00780 -0.01656 2.08382 A13 2.14138 -0.00030 -0.00224 -0.00512 -0.00693 2.13445 A14 2.11160 0.00046 0.00169 0.01023 0.01129 2.12289 A15 1.44595 0.00048 -0.01316 -0.01192 -0.02627 1.41968 A16 1.37209 0.00063 0.00635 0.00716 0.01047 1.38256 A17 2.02491 0.00011 0.00208 -0.00113 -0.00048 2.02443 A18 1.85203 0.00119 0.02639 0.05093 0.07564 1.92767 A19 1.32528 0.00074 0.00119 0.00169 0.00437 1.32965 A20 1.65824 0.00035 -0.01175 -0.01641 -0.02816 1.63007 A21 1.97122 0.00141 0.05182 0.04856 0.10080 2.07202 A22 1.51221 0.00041 -0.00684 -0.00590 -0.01376 1.49845 A23 2.01716 0.00105 0.00270 0.00769 0.01201 2.02917 A24 2.10638 0.00016 0.00516 0.00885 0.01126 2.11764 A25 2.15453 -0.00106 -0.00495 -0.01323 -0.01929 2.13525 A26 1.91162 0.00041 0.03745 0.02256 0.05534 1.96696 A27 2.09869 -0.00044 -0.01115 -0.00551 -0.01701 2.08168 A28 2.15096 0.00035 0.00899 0.01340 0.02232 2.17328 A29 2.03261 0.00007 0.00360 -0.00802 -0.00469 2.02792 A30 1.94837 -0.00039 -0.00076 0.01177 0.01030 1.95867 A31 1.90848 -0.00034 -0.00586 -0.00112 -0.00548 1.90300 A32 1.92530 0.00029 0.00197 -0.00696 -0.00566 1.91964 A33 1.93086 -0.00109 0.00604 -0.00786 -0.00101 1.92985 A34 1.87161 0.00038 -0.00642 -0.00392 -0.01018 1.86142 D1 -2.68239 -0.00119 -0.01731 -0.02187 -0.03916 -2.72155 D2 0.53841 -0.00060 -0.03280 -0.01019 -0.04244 0.49597 D3 -0.58559 -0.00109 -0.00633 -0.05023 -0.05610 -0.64169 D4 2.63521 -0.00051 -0.02182 -0.03855 -0.05938 2.57583 D5 1.46929 -0.00042 -0.01510 -0.02371 -0.03872 1.43056 D6 -1.59311 0.00017 -0.03059 -0.01203 -0.04200 -1.63510 D7 1.07078 0.00034 -0.00230 -0.01856 -0.02041 1.05037 D8 -1.99161 0.00092 -0.01779 -0.00688 -0.02368 -2.01529 D9 -0.96133 0.00016 0.03207 0.03166 0.06455 -0.89678 D10 1.17402 0.00003 0.02996 0.02991 0.06042 1.23444 D11 -3.02261 0.00069 0.03713 0.04083 0.07845 -2.94416 D12 -0.88726 0.00056 0.03503 0.03908 0.07432 -0.81294 D13 1.17901 -0.00017 0.03772 0.02344 0.06248 1.24149 D14 -2.96882 -0.00030 0.03562 0.02170 0.05834 -2.91048 D15 2.97429 0.00110 0.01837 0.02547 0.04183 3.01612 D16 -0.05242 -0.00168 0.00352 -0.01743 -0.01356 -0.06598 D17 1.14892 -0.00061 -0.00460 -0.02737 -0.03122 1.11770 D18 1.50136 -0.00098 -0.00695 -0.03472 -0.04307 1.45829 D19 -0.08470 0.00166 0.00147 0.03740 0.03768 -0.04702 D20 -3.11142 -0.00112 -0.01337 -0.00550 -0.01771 -3.12912 D21 -1.91007 -0.00005 -0.02149 -0.01544 -0.03537 -1.94544 D22 -1.55763 -0.00042 -0.02384 -0.02279 -0.04722 -1.60485 D23 -3.05222 0.00101 0.03012 0.03795 0.06708 -2.98514 D24 -0.86921 0.00035 0.03194 0.03142 0.06364 -0.80556 D25 1.10113 0.00116 0.03474 0.04474 0.07926 1.18039 D26 -2.99903 0.00050 0.03655 0.03821 0.07582 -2.92321 D27 -0.87936 0.00107 0.03659 0.05310 0.08838 -0.79098 D28 1.30366 0.00041 0.03840 0.04657 0.08494 1.38860 D29 0.81149 -0.00073 -0.05145 -0.06373 -0.11695 0.69454 D30 -1.56547 -0.00167 -0.06843 -0.07755 -0.14702 -1.71250 D31 1.47126 -0.00014 -0.04468 -0.04460 -0.09209 1.37917 D32 -2.05040 -0.00018 -0.04289 -0.02967 -0.07188 -2.12228 D33 1.04317 -0.00046 -0.01789 -0.03330 -0.05154 0.99164 D34 -3.06417 -0.00022 -0.01192 -0.01473 -0.02400 -3.08817 D35 0.02940 -0.00051 0.01309 -0.01836 -0.00365 0.02575 D36 -0.03597 0.00157 0.01455 0.02233 0.03640 0.00042 D37 3.05760 0.00129 0.03956 0.01870 0.05675 3.11435 D38 -1.47041 0.00046 -0.01280 0.00465 -0.00596 -1.47637 D39 2.68711 0.00096 -0.00618 0.00291 -0.00202 2.68509 D40 0.61915 0.00099 -0.00323 0.01706 0.01467 0.63382 D41 1.62485 0.00018 0.01055 0.00119 0.01347 1.63832 D42 -0.50081 0.00068 0.01717 -0.00055 0.01741 -0.48340 D43 -2.56878 0.00070 0.02011 0.01359 0.03410 -2.53467 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.256404 0.001800 NO RMS Displacement 0.066848 0.001200 NO Predicted change in Energy=-2.141230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236543 0.768423 2.414409 2 1 0 0.122883 1.792131 2.751486 3 1 0 1.233402 0.438828 2.692855 4 6 0 -0.795431 -0.117912 3.037956 5 1 0 -0.541382 -1.162311 3.099477 6 6 0 -1.987489 0.280203 3.424729 7 1 0 -2.739394 -0.406487 3.763399 8 1 0 -2.282690 1.310952 3.368379 9 6 0 -2.297373 0.819104 0.268618 10 1 0 -2.461317 -0.188808 0.601880 11 1 0 -3.162112 1.350244 -0.081529 12 6 0 -1.108705 1.380732 0.344828 13 1 0 -0.992296 2.408564 0.047628 14 6 0 0.124094 0.695824 0.857350 15 1 0 1.008492 1.145537 0.417226 16 1 0 0.128791 -0.349261 0.565697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083751 0.000000 3 H 1.086228 1.751604 0.000000 4 C 1.496452 2.138604 2.131951 0.000000 5 H 2.191397 3.048126 2.424633 1.076613 0.000000 6 C 2.491069 2.681949 3.306802 1.314949 2.068299 7 H 3.472231 3.748402 4.200444 2.094884 2.417296 8 H 2.747896 2.529600 3.685083 2.088725 3.036691 9 C 3.320801 3.601257 4.299757 3.286801 3.875987 10 H 3.388216 3.901669 4.291510 2.952062 3.297249 11 H 4.256651 4.360324 5.277161 4.181847 4.827003 12 C 2.543183 2.734604 3.447590 3.097904 3.791703 13 H 3.130777 2.989057 3.978796 3.919681 4.718926 14 C 1.562802 2.188525 2.160021 2.502546 2.987082 15 H 2.174134 2.578983 2.393431 3.423253 3.862997 16 H 2.162999 3.059945 2.523104 2.649485 2.744125 6 7 8 9 10 6 C 0.000000 7 H 1.073128 0.000000 8 H 1.073667 1.820499 0.000000 9 C 3.216750 3.729739 3.138574 0.000000 10 H 2.900511 3.181182 3.151937 1.074164 0.000000 11 H 3.849490 4.248325 3.560448 1.073539 1.823963 12 C 3.386623 4.188069 3.244221 1.316877 2.087844 13 H 4.114018 4.978336 3.727904 2.068441 3.035056 14 C 3.350069 4.226083 3.532176 2.495057 2.744484 15 H 4.332410 5.258546 4.423635 3.325265 3.722116 16 H 3.612330 4.295935 4.052971 2.709170 2.595325 11 12 13 14 15 11 H 0.000000 12 C 2.097424 0.000000 13 H 2.417608 1.076252 0.000000 14 C 3.479786 1.500524 2.198967 0.000000 15 H 4.205306 2.131451 2.394784 1.085408 0.000000 16 H 3.759954 2.138470 3.021726 1.085028 1.740787 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 -0.704860 -1.171974 0.284500 2 1 0 -0.698476 -1.109474 1.366429 3 1 0 -1.146432 -2.126370 0.012407 4 6 0 -1.492293 -0.047786 -0.311755 5 1 0 -1.893498 -0.225871 -1.294819 6 6 0 -1.645158 1.134444 0.243274 7 1 0 -2.121954 1.949711 -0.266243 8 1 0 -1.249966 1.354748 1.216953 9 6 0 1.536522 1.225481 -0.221595 10 1 0 0.920757 1.476790 -1.065102 11 1 0 2.098493 2.030394 0.212904 12 6 0 1.548266 0.007507 0.278970 13 1 0 2.139630 -0.195754 1.154922 14 6 0 0.756864 -1.144184 -0.267714 15 1 0 1.246336 -2.081018 -0.021001 16 1 0 0.709061 -1.094091 -1.350531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8641755 3.0190731 2.0896555 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 224.6226493381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000191 0.000199 -0.003225 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723867. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686778575 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0015 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 0.005124425 0.002473395 -0.001046872 2 1 -0.000773507 0.000379812 -0.001836319 3 1 -0.000834832 0.000317617 0.000848036 4 6 -0.002950431 -0.004765440 0.004458270 5 1 0.000042688 -0.000349340 -0.001071318 6 6 -0.002146630 0.001597697 0.000246780 7 1 0.001428316 -0.000685772 0.003431803 8 1 0.000219758 -0.000046002 0.000403521 9 6 -0.000508938 -0.001376088 0.001414031 10 1 0.000017935 0.000332284 -0.004157949 11 1 0.000603191 0.000875936 -0.000539772 12 6 -0.004717907 0.003340122 -0.003518301 13 1 0.000467611 0.000114863 0.000055251 14 6 0.005675674 -0.003436720 0.000175345 15 1 -0.000616024 0.001023036 0.000766947 16 1 -0.001031329 0.000204601 0.000370544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005675674 RMS 0.002187579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369557 RMS 0.000954420 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.70D-03 DEPred=-2.14D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 5.0454D+00 1.8084D+00 Trust test= 1.26D+00 RLast= 6.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.01655 0.01971 0.02057 0.02120 Eigenvalues --- 0.02329 0.02793 0.03627 0.03972 0.04515 Eigenvalues --- 0.05513 0.05596 0.06236 0.06866 0.07514 Eigenvalues --- 0.07947 0.08513 0.09667 0.10127 0.10551 Eigenvalues --- 0.11877 0.12990 0.13665 0.14098 0.16015 Eigenvalues --- 0.16099 0.19841 0.20649 0.31591 0.32895 Eigenvalues --- 0.34064 0.36626 0.37219 0.37231 0.37235 Eigenvalues --- 0.37266 0.37308 0.37673 0.37826 0.41042 Eigenvalues --- 0.45549 0.56599 RFO step: Lambda=-1.04358010D-03 EMin= 4.19126133D-03 Quartic linear search produced a step of 1.07431. Iteration 1 RMS(Cart)= 0.06953039 RMS(Int)= 0.02662791 Iteration 2 RMS(Cart)= 0.02274566 RMS(Int)= 0.00202862 Iteration 3 RMS(Cart)= 0.00015610 RMS(Int)= 0.00202502 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00202502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04799 -0.00013 0.00470 -0.00237 0.00233 2.05032 R2 2.05267 -0.00065 0.00388 -0.00395 -0.00007 2.05260 R3 2.82789 0.00537 -0.00554 0.02004 0.01608 2.84396 R4 2.95327 0.00029 -0.01844 0.00554 -0.01145 2.94182 R5 4.08748 0.00012 -0.00577 0.00293 -0.00420 4.08328 R6 2.03450 0.00029 -0.00033 0.00156 0.00123 2.03573 R7 2.48489 0.00069 0.00337 -0.00793 -0.00529 2.47960 R8 2.02792 -0.00053 -0.00033 0.00042 -0.00002 2.02790 R9 2.02894 -0.00013 -0.00175 0.00135 -0.00041 2.02853 R10 6.07878 0.00145 0.27793 0.08489 0.35992 6.43869 R11 5.48117 0.00107 0.20642 0.06379 0.26850 5.74967 R12 6.01156 0.00245 0.32009 0.10329 0.42661 6.43817 R13 2.02988 -0.00023 -0.00273 -0.00079 -0.00356 2.02632 R14 2.02869 0.00012 -0.00250 0.00193 -0.00057 2.02812 R15 2.48854 0.00031 0.00495 -0.00920 -0.00478 2.48376 R16 2.03382 0.00015 0.00008 0.00062 0.00070 2.03452 R17 2.83558 0.00518 -0.00272 0.01895 0.01797 2.85355 R18 2.05112 -0.00039 0.00229 -0.00225 0.00004 2.05116 R19 2.05041 -0.00019 -0.00946 0.00514 -0.00285 2.04755 A1 1.87878 0.00033 -0.01314 0.00894 -0.00454 1.87424 A2 1.93644 0.00043 -0.00728 0.00068 -0.00474 1.93170 A3 1.92433 -0.00082 -0.00454 -0.00171 -0.00538 1.91895 A4 2.41691 -0.00095 -0.01158 -0.00208 -0.01508 2.40183 A5 1.92447 -0.00034 0.00443 -0.01735 -0.01364 1.91082 A6 1.88319 0.00045 0.00580 0.00658 0.01330 1.89649 A7 1.67903 0.00075 0.03671 0.01098 0.04896 1.72799 A8 1.91561 -0.00005 0.01479 0.00297 0.01482 1.93043 A9 1.58653 -0.00031 -0.00282 -0.00854 -0.01360 1.57293 A10 2.02156 -0.00013 -0.00043 -0.00339 -0.00474 2.01682 A11 2.17536 -0.00067 0.01852 -0.01019 0.01017 2.18553 A12 2.08382 0.00079 -0.01779 0.01419 -0.00468 2.07914 A13 2.13445 -0.00093 -0.00745 -0.00734 -0.01349 2.12095 A14 2.12289 0.00052 0.01213 -0.00195 0.00866 2.13155 A15 1.41968 0.00059 -0.02822 -0.01197 -0.04166 1.37803 A16 1.38256 0.00040 0.01125 -0.01105 -0.00512 1.37744 A17 2.02443 0.00047 -0.00051 0.00893 0.00620 2.03063 A18 1.92767 0.00086 0.08126 0.02132 0.10011 2.02778 A19 1.32965 -0.00013 0.00470 -0.01360 -0.00672 1.32294 A20 1.63007 -0.00023 -0.03026 -0.01954 -0.04871 1.58136 A21 2.07202 0.00012 0.10829 -0.00386 0.10551 2.17753 A22 1.49845 0.00089 -0.01478 -0.00123 -0.01793 1.48052 A23 2.02917 0.00044 0.01290 0.00072 0.01633 2.04550 A24 2.11764 0.00055 0.01210 0.00117 0.00880 2.12643 A25 2.13525 -0.00096 -0.02072 -0.00267 -0.02405 2.11120 A26 1.96696 0.00017 0.05945 0.01118 0.06180 2.02876 A27 2.08168 0.00066 -0.01828 0.01121 -0.00734 2.07434 A28 2.17328 -0.00039 0.02398 -0.00682 0.01719 2.19047 A29 2.02792 -0.00028 -0.00504 -0.00425 -0.00955 2.01837 A30 1.95867 -0.00063 0.01106 -0.00426 0.00533 1.96400 A31 1.90300 0.00004 -0.00588 0.00273 -0.00037 1.90263 A32 1.91964 -0.00002 -0.00608 -0.01116 -0.01840 1.90124 A33 1.92985 -0.00024 -0.00108 0.00116 0.00209 1.93194 A34 1.86142 0.00095 -0.01094 0.01680 0.00594 1.86736 D1 -2.72155 -0.00112 -0.04207 -0.01763 -0.05945 -2.78100 D2 0.49597 -0.00090 -0.04559 -0.02768 -0.07201 0.42396 D3 -0.64169 -0.00066 -0.06027 -0.01725 -0.07660 -0.71830 D4 2.57583 -0.00044 -0.06379 -0.02729 -0.08916 2.48667 D5 1.43056 -0.00035 -0.04160 -0.01794 -0.05953 1.37103 D6 -1.63510 -0.00012 -0.04512 -0.02798 -0.07209 -1.70719 D7 1.05037 0.00000 -0.02192 -0.00977 -0.03028 1.02009 D8 -2.01529 0.00022 -0.02544 -0.01982 -0.04284 -2.05813 D9 -0.89678 0.00022 0.06935 0.02327 0.09408 -0.80270 D10 1.23444 -0.00020 0.06491 0.00820 0.07404 1.30848 D11 -2.94416 0.00002 0.08428 0.00965 0.09481 -2.84935 D12 -0.81294 -0.00041 0.07984 -0.00541 0.07477 -0.73817 D13 1.24149 0.00019 0.06712 0.02497 0.09442 1.33591 D14 -2.91048 -0.00024 0.06268 0.00991 0.07438 -2.83609 D15 3.01612 0.00072 0.04494 0.01754 0.05983 3.07595 D16 -0.06598 -0.00066 -0.01456 0.02489 0.01140 -0.05458 D17 1.11770 -0.00061 -0.03354 0.00005 -0.03245 1.08525 D18 1.45829 -0.00080 -0.04627 -0.00494 -0.05255 1.40574 D19 -0.04702 0.00099 0.04048 0.00791 0.04683 -0.00019 D20 -3.12912 -0.00038 -0.01902 0.01526 -0.00160 -3.13072 D21 -1.94544 -0.00033 -0.03800 -0.00957 -0.04545 -1.99089 D22 -1.60485 -0.00053 -0.05073 -0.01457 -0.06555 -1.67040 D23 -2.98514 -0.00011 0.07207 -0.00186 0.06850 -2.91664 D24 -0.80556 -0.00066 0.06837 -0.00690 0.06135 -0.74421 D25 1.18039 0.00063 0.08515 0.00906 0.09450 1.27489 D26 -2.92321 0.00009 0.08146 0.00402 0.08735 -2.83587 D27 -0.79098 0.00026 0.09495 0.00590 0.09910 -0.69187 D28 1.38860 -0.00029 0.09126 0.00086 0.09195 1.48055 D29 0.69454 -0.00040 -0.12564 -0.01290 -0.14061 0.55393 D30 -1.71250 -0.00020 -0.15795 0.00024 -0.15839 -1.87088 D31 1.37917 0.00041 -0.09893 -0.01717 -0.11976 1.25941 D32 -2.12228 -0.00010 -0.07722 -0.01150 -0.08779 -2.21008 D33 0.99164 -0.00034 -0.05537 -0.00556 -0.06125 0.93039 D34 -3.08817 -0.00031 -0.02578 0.00047 -0.02069 -3.10886 D35 0.02575 -0.00055 -0.00392 0.00641 0.00585 0.03160 D36 0.00042 0.00038 0.03910 -0.01790 0.02058 0.02101 D37 3.11435 0.00014 0.06096 -0.01196 0.04712 -3.12172 D38 -1.47637 0.00028 -0.00641 -0.00810 -0.01033 -1.48670 D39 2.68509 0.00068 -0.00217 -0.00085 -0.00058 2.68451 D40 0.63382 -0.00032 0.01576 -0.01534 0.00210 0.63592 D41 1.63832 0.00006 0.01447 -0.00210 0.01547 1.65379 D42 -0.48340 0.00046 0.01871 0.00515 0.02522 -0.45818 D43 -2.53467 -0.00054 0.03664 -0.00934 0.02791 -2.50676 Item Value Threshold Converged? Maximum Force 0.005370 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.312584 0.001800 NO RMS Displacement 0.085219 0.001200 NO Predicted change in Energy=-1.132757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202399 0.789531 2.407390 2 1 0 0.028605 1.816797 2.710230 3 1 0 1.209763 0.526013 2.716553 4 6 0 -0.783814 -0.134014 3.070226 5 1 0 -0.492111 -1.170028 3.115863 6 6 0 -1.965943 0.216988 3.518668 7 1 0 -2.647099 -0.503697 3.928812 8 1 0 -2.309586 1.233475 3.487618 9 6 0 -2.304453 0.883742 0.194524 10 1 0 -2.538641 -0.101337 0.547459 11 1 0 -3.105137 1.453498 -0.236894 12 6 0 -1.093924 1.386079 0.293467 13 1 0 -0.919199 2.391743 -0.048918 14 6 0 0.109442 0.669601 0.858061 15 1 0 1.008066 1.088622 0.416414 16 1 0 0.087650 -0.381252 0.594917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084984 0.000000 3 H 1.086189 1.749656 0.000000 4 C 1.504960 2.143662 2.129571 0.000000 5 H 2.196395 3.058890 2.435648 1.077264 0.000000 6 C 2.502888 2.681638 3.289984 1.312148 2.063552 7 H 3.479483 3.745534 4.171961 2.084626 2.397677 8 H 2.770206 2.532140 3.671629 2.090986 3.036156 9 C 3.345139 3.555633 4.340313 3.408494 4.004595 10 H 3.430202 3.866208 4.375965 3.073245 3.453561 11 H 4.286360 4.317160 5.310503 4.341173 4.995175 12 C 2.550488 2.699320 3.452250 3.180761 3.855098 13 H 3.139827 2.973515 3.957431 4.015824 4.783770 14 C 1.556742 2.180166 2.164560 2.517415 2.973848 15 H 2.168534 2.598302 2.376521 3.427593 3.826103 16 H 2.160778 3.051140 2.565855 2.635855 2.704342 6 7 8 9 10 6 C 0.000000 7 H 1.073116 0.000000 8 H 1.073452 1.823824 0.000000 9 C 3.407210 3.998412 3.311617 0.000000 10 H 3.042597 3.406934 3.237085 1.072281 0.000000 11 H 4.114726 4.625313 3.814879 1.073237 1.831294 12 C 3.539648 4.381705 3.421070 1.314349 2.089049 13 H 4.307308 5.214552 3.972638 2.062101 3.032113 14 C 3.404543 4.290065 3.617211 2.512574 2.775457 15 H 4.385026 5.313441 4.523283 3.326259 3.743302 16 H 3.622631 4.313781 4.089230 2.735449 2.641592 11 12 13 14 15 11 H 0.000000 12 C 2.081059 0.000000 13 H 2.386203 1.076623 0.000000 14 C 3.485246 1.510032 2.201474 0.000000 15 H 4.180716 2.126490 2.372553 1.085429 0.000000 16 H 3.775196 2.147196 3.019565 1.083518 1.743434 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 -0.677319 -1.145911 0.312770 2 1 0 -0.627813 -1.022156 1.389536 3 1 0 -1.120822 -2.118084 0.117851 4 6 0 -1.530087 -0.071841 -0.306957 5 1 0 -1.920087 -0.295229 -1.285985 6 6 0 -1.764236 1.106750 0.220140 7 1 0 -2.334270 1.851419 -0.301500 8 1 0 -1.390720 1.383864 1.187607 9 6 0 1.615167 1.236795 -0.194354 10 1 0 0.985746 1.549701 -1.004111 11 1 0 2.257213 1.977622 0.242442 12 6 0 1.598861 0.003520 0.259828 13 1 0 2.228794 -0.250884 1.095040 14 6 0 0.757383 -1.122843 -0.291005 15 1 0 1.247347 -2.066892 -0.074526 16 1 0 0.675997 -1.048184 -1.368880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9862837 2.8034574 2.0000262 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 222.7814449962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000852 -0.000726 -0.004683 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723692. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688316124 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0016 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 0.001735726 0.002431932 0.002869065 2 1 -0.000619591 -0.000654177 -0.001322138 3 1 -0.000386110 -0.000136366 -0.000268379 4 6 0.002302989 -0.003121094 -0.001640154 5 1 0.000687456 0.000238132 -0.000553176 6 6 -0.004194052 0.001834597 0.003617424 7 1 -0.000258007 0.000029765 0.001259799 8 1 0.000209444 0.000173264 -0.000227499 9 6 -0.000889339 -0.000872050 -0.000807264 10 1 -0.000615342 -0.000738173 -0.002492876 11 1 -0.001639357 -0.000408959 0.001445303 12 6 0.002132273 0.002075434 -0.001479225 13 1 0.000622913 0.000075039 0.000545846 14 6 0.002060998 -0.000487696 -0.001200246 15 1 -0.000178265 0.000030528 0.000705306 16 1 -0.000971734 -0.000470173 -0.000451784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194052 RMS 0.001501350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004634658 RMS 0.000784069 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.54D-03 DEPred=-1.13D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-01 DXNew= 5.0454D+00 2.3847D+00 Trust test= 1.36D+00 RLast= 7.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.01654 0.01916 0.02054 0.02065 Eigenvalues --- 0.02270 0.02703 0.03559 0.03915 0.04499 Eigenvalues --- 0.05277 0.05464 0.06225 0.06837 0.07488 Eigenvalues --- 0.07811 0.08656 0.09824 0.10084 0.10650 Eigenvalues --- 0.11794 0.12946 0.13607 0.14077 0.16017 Eigenvalues --- 0.16079 0.19952 0.20713 0.31708 0.32794 Eigenvalues --- 0.34581 0.36610 0.37220 0.37231 0.37235 Eigenvalues --- 0.37306 0.37319 0.37744 0.37764 0.41368 Eigenvalues --- 0.45523 0.56703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.25864698D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19084 -0.19084 Iteration 1 RMS(Cart)= 0.02556421 RMS(Int)= 0.00036990 Iteration 2 RMS(Cart)= 0.00026159 RMS(Int)= 0.00030516 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00030516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 -0.00089 0.00044 -0.00233 -0.00189 2.04844 R2 2.05260 -0.00040 -0.00001 -0.00091 -0.00093 2.05167 R3 2.84396 0.00119 0.00307 0.00154 0.00485 2.84881 R4 2.94182 0.00039 -0.00219 0.00561 0.00355 2.94536 R5 4.08328 0.00085 -0.00080 0.01892 0.01782 4.10110 R6 2.03573 -0.00007 0.00023 -0.00046 -0.00023 2.03551 R7 2.47960 0.00463 -0.00101 0.01062 0.00946 2.48906 R8 2.02790 0.00007 0.00000 0.00152 0.00155 2.02944 R9 2.02853 0.00010 -0.00008 0.00023 0.00015 2.02868 R10 6.43869 0.00033 0.06869 0.03683 0.10517 6.54387 R11 5.74967 0.00110 0.05124 0.04623 0.09745 5.84712 R12 6.43817 0.00106 0.08141 0.06611 0.14781 6.58598 R13 2.02632 0.00052 -0.00068 0.00124 0.00048 2.02680 R14 2.02812 0.00042 -0.00011 0.00111 0.00100 2.02913 R15 2.48376 0.00391 -0.00091 0.00921 0.00818 2.49194 R16 2.03452 0.00000 0.00013 -0.00023 -0.00009 2.03443 R17 2.85355 0.00094 0.00343 0.00147 0.00515 2.85869 R18 2.05116 -0.00042 0.00001 -0.00118 -0.00118 2.04999 R19 2.04755 0.00012 -0.00054 0.00008 -0.00011 2.04744 A1 1.87424 0.00045 -0.00087 0.00638 0.00541 1.87966 A2 1.93170 0.00032 -0.00090 0.00083 0.00024 1.93194 A3 1.91895 -0.00040 -0.00103 -0.00294 -0.00368 1.91527 A4 2.40183 -0.00067 -0.00288 -0.01037 -0.01369 2.38814 A5 1.91082 -0.00019 -0.00260 0.00026 -0.00239 1.90843 A6 1.89649 -0.00027 0.00254 -0.00517 -0.00243 1.89405 A7 1.72799 0.00024 0.00934 0.00712 0.01668 1.74467 A8 1.93043 0.00008 0.00283 0.00068 0.00285 1.93328 A9 1.57293 -0.00025 -0.00260 -0.00439 -0.00724 1.56569 A10 2.01682 -0.00080 -0.00090 -0.00376 -0.00479 2.01203 A11 2.18553 -0.00022 0.00194 -0.00379 -0.00160 2.18393 A12 2.07914 0.00102 -0.00089 0.00769 0.00664 2.08578 A13 2.12095 0.00010 -0.00258 0.00296 0.00070 2.12165 A14 2.13155 -0.00018 0.00165 -0.00318 -0.00182 2.12974 A15 1.37803 -0.00017 -0.00795 -0.00598 -0.01413 1.36390 A16 1.37744 -0.00010 -0.00098 -0.00496 -0.00668 1.37076 A17 2.03063 0.00007 0.00118 0.00027 0.00116 2.03179 A18 2.02778 0.00011 0.01910 0.01114 0.02998 2.05775 A19 1.32294 -0.00004 -0.00128 -0.00042 -0.00145 1.32149 A20 1.58136 0.00003 -0.00930 -0.00189 -0.01093 1.57043 A21 2.17753 -0.00133 0.02014 -0.01027 0.01002 2.18755 A22 1.48052 0.00057 -0.00342 0.00289 -0.00093 1.47959 A23 2.04550 -0.00102 0.00312 -0.00670 -0.00329 2.04221 A24 2.12643 0.00062 0.00168 0.00053 0.00168 2.12812 A25 2.11120 0.00040 -0.00459 0.00619 0.00166 2.11286 A26 2.02876 -0.00054 0.01179 -0.00708 0.00348 2.03224 A27 2.07434 0.00091 -0.00140 0.00603 0.00461 2.07895 A28 2.19047 -0.00033 0.00328 -0.00277 0.00045 2.19092 A29 2.01837 -0.00058 -0.00182 -0.00327 -0.00511 2.01326 A30 1.96400 -0.00076 0.00102 -0.00553 -0.00480 1.95920 A31 1.90263 -0.00003 -0.00007 -0.00468 -0.00428 1.89835 A32 1.90124 0.00035 -0.00351 0.00268 -0.00105 1.90019 A33 1.93194 -0.00046 0.00040 -0.00570 -0.00492 1.92702 A34 1.86736 0.00068 0.00113 0.00369 0.00485 1.87221 D1 -2.78100 -0.00044 -0.01135 -0.01604 -0.02731 -2.80831 D2 0.42396 -0.00062 -0.01374 -0.01891 -0.03241 0.39155 D3 -0.71830 0.00020 -0.01462 -0.00755 -0.02200 -0.74029 D4 2.48667 0.00002 -0.01702 -0.01041 -0.02710 2.45957 D5 1.37103 -0.00020 -0.01136 -0.01335 -0.02475 1.34628 D6 -1.70719 -0.00038 -0.01376 -0.01622 -0.02986 -1.73705 D7 1.02009 0.00035 -0.00578 -0.00154 -0.00702 1.01307 D8 -2.05813 0.00017 -0.00817 -0.00441 -0.01212 -2.07025 D9 -0.80270 0.00026 0.01795 0.02207 0.04026 -0.76244 D10 1.30848 0.00018 0.01413 0.01862 0.03294 1.34142 D11 -2.84935 0.00010 0.01809 0.01906 0.03724 -2.81211 D12 -0.73817 0.00002 0.01427 0.01561 0.02992 -0.70826 D13 1.33591 0.00045 0.01802 0.02159 0.03998 1.37589 D14 -2.83609 0.00037 0.01420 0.01814 0.03266 -2.80344 D15 3.07595 0.00015 0.01142 0.00653 0.01769 3.09365 D16 -0.05458 0.00021 0.00218 0.00037 0.00270 -0.05188 D17 1.08525 0.00012 -0.00619 -0.00324 -0.00934 1.07592 D18 1.40574 0.00023 -0.01003 -0.00432 -0.01442 1.39132 D19 -0.00019 0.00003 0.00894 0.00397 0.01279 0.01260 D20 -3.13072 0.00009 -0.00031 -0.00220 -0.00220 -3.13293 D21 -1.99089 0.00000 -0.00867 -0.00580 -0.01425 -2.00513 D22 -1.67040 0.00011 -0.01251 -0.00688 -0.01933 -1.68973 D23 -2.91664 -0.00034 0.01307 0.00111 0.01395 -2.90269 D24 -0.74421 0.00012 0.01171 0.00746 0.01909 -0.72513 D25 1.27489 -0.00039 0.01803 -0.00011 0.01809 1.29299 D26 -2.83587 0.00007 0.01667 0.00624 0.02323 -2.81264 D27 -0.69187 -0.00044 0.01891 0.00054 0.01929 -0.67258 D28 1.48055 0.00002 0.01755 0.00689 0.02443 1.50498 D29 0.55393 -0.00029 -0.02683 -0.00488 -0.03193 0.52200 D30 -1.87088 0.00095 -0.03023 0.00458 -0.02554 -1.89642 D31 1.25941 0.00058 -0.02286 0.00605 -0.01721 1.24219 D32 -2.21008 0.00073 -0.01675 0.00662 -0.00995 -2.22002 D33 0.93039 0.00047 -0.01169 -0.00782 -0.01950 0.91089 D34 -3.10886 0.00003 -0.00395 -0.00317 -0.00640 -3.11526 D35 0.03160 -0.00023 0.00112 -0.01761 -0.01595 0.01565 D36 0.02101 -0.00036 0.00393 -0.00173 0.00223 0.02324 D37 -3.12172 -0.00062 0.00899 -0.01617 -0.00732 -3.12904 D38 -1.48670 0.00022 -0.00197 0.00076 -0.00048 -1.48719 D39 2.68451 0.00051 -0.00011 0.00842 0.00870 2.69321 D40 0.63592 -0.00026 0.00040 0.00562 0.00629 0.64221 D41 1.65379 -0.00004 0.00295 -0.01326 -0.00971 1.64408 D42 -0.45818 0.00026 0.00481 -0.00560 -0.00053 -0.45871 D43 -2.50676 -0.00051 0.00533 -0.00839 -0.00294 -2.50970 Item Value Threshold Converged? Maximum Force 0.004635 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.094248 0.001800 NO RMS Displacement 0.025622 0.001200 NO Predicted change in Energy=-2.444254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188414 0.798763 2.405523 2 1 0 -0.012547 1.825107 2.690581 3 1 0 1.199400 0.560401 2.721487 4 6 0 -0.779721 -0.140398 3.078812 5 1 0 -0.469651 -1.171252 3.116714 6 6 0 -1.963136 0.198725 3.547229 7 1 0 -2.626142 -0.527639 3.978686 8 1 0 -2.316053 1.212290 3.522596 9 6 0 -2.304864 0.902716 0.173945 10 1 0 -2.555659 -0.079883 0.523134 11 1 0 -3.096659 1.481986 -0.262500 12 6 0 -1.082843 1.387926 0.274707 13 1 0 -0.886908 2.389351 -0.068470 14 6 0 0.107904 0.657620 0.855397 15 1 0 1.014909 1.063719 0.420388 16 1 0 0.069572 -0.393670 0.596161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083986 0.000000 3 H 1.085699 1.751929 0.000000 4 C 1.507524 2.145341 2.129723 0.000000 5 H 2.195405 3.060833 2.437326 1.077144 0.000000 6 C 2.508527 2.680254 3.288510 1.317152 2.071877 7 H 3.486533 3.745064 4.171230 2.090215 2.409914 8 H 2.773304 2.524665 3.664035 2.094523 3.042238 9 C 3.347713 3.526894 4.345920 3.442732 4.040946 10 H 3.441706 3.846327 4.398089 3.112733 3.502737 11 H 4.286822 4.283710 5.311273 4.377751 5.035865 12 C 2.550213 2.678266 3.446762 3.207907 3.873294 13 H 3.131601 2.948769 3.934666 4.039369 4.795559 14 C 1.558619 2.178402 2.164049 2.523546 2.965113 15 H 2.166576 2.605600 2.362715 3.426049 3.803838 16 H 2.170209 3.052263 2.589165 2.636096 2.692320 6 7 8 9 10 6 C 0.000000 7 H 1.073935 0.000000 8 H 1.073532 1.825246 0.000000 9 C 3.462864 4.077400 3.362948 0.000000 10 H 3.094165 3.485153 3.274735 1.072535 0.000000 11 H 4.176802 4.716740 3.874149 1.073768 1.830120 12 C 3.591451 4.446417 3.478569 1.318680 2.094127 13 H 4.362383 5.283298 4.040257 2.068683 3.038394 14 C 3.427208 4.316802 3.646529 2.519107 2.783680 15 H 4.403873 5.333962 4.554237 3.332799 3.750644 16 H 3.632029 4.327389 4.102966 2.738034 2.644925 11 12 13 14 15 11 H 0.000000 12 C 2.086359 0.000000 13 H 2.396656 1.076574 0.000000 14 C 3.492635 1.512755 2.200471 0.000000 15 H 4.188827 2.127650 2.369216 1.084807 0.000000 16 H 3.778942 2.146038 3.016917 1.083458 1.746007 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 -0.663922 -1.136313 0.325813 2 1 0 -0.596065 -0.983267 1.396793 3 1 0 -1.099499 -2.116800 0.159493 4 6 0 -1.540695 -0.086361 -0.307825 5 1 0 -1.922223 -0.333768 -1.284281 6 6 0 -1.805143 1.094683 0.211879 7 1 0 -2.403926 1.817274 -0.310286 8 1 0 -1.439074 1.386416 1.177983 9 6 0 1.631383 1.246165 -0.186585 10 1 0 1.004345 1.568986 -0.994633 11 1 0 2.275909 1.982853 0.254838 12 6 0 1.616271 0.003518 0.254455 13 1 0 2.246895 -0.265426 1.084512 14 6 0 0.763275 -1.115902 -0.300275 15 1 0 1.249133 -2.063302 -0.092475 16 1 0 0.677487 -1.027704 -1.376724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0134655 2.7425818 1.9739987 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 222.0686601056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000929 -0.000071 -0.003240 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688630423 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501492 0.000100929 0.001642497 2 1 -0.000269486 -0.000284337 -0.000764184 3 1 -0.000138295 0.000068718 0.000238520 4 6 -0.002549281 0.000229828 -0.000720345 5 1 -0.000024599 0.000143668 -0.000021943 6 6 0.001918875 -0.000487373 0.002215360 7 1 0.000002839 0.000281021 0.000267791 8 1 0.000186779 0.000066976 -0.000418516 9 6 0.004121062 0.001035504 -0.001134961 10 1 -0.000206412 -0.000498402 -0.001812337 11 1 -0.001020188 -0.000274675 0.001517923 12 6 -0.001992778 -0.000388754 -0.000466170 13 1 -0.000210581 0.000110825 0.000340817 14 6 -0.000115715 0.000655113 -0.001389451 15 1 0.000009324 -0.000214202 0.000050802 16 1 -0.000213037 -0.000544838 0.000454198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121062 RMS 0.001059527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418033 RMS 0.000457570 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -3.14D-04 DEPred=-2.44D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D+00 7.6062D-01 Trust test= 1.29D+00 RLast= 2.54D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.01648 0.01707 0.02048 0.02066 Eigenvalues --- 0.02286 0.02669 0.03119 0.03998 0.04488 Eigenvalues --- 0.05073 0.05461 0.06157 0.06828 0.07511 Eigenvalues --- 0.07578 0.08518 0.09853 0.10057 0.10292 Eigenvalues --- 0.11700 0.12864 0.13705 0.14052 0.16006 Eigenvalues --- 0.16207 0.19831 0.21136 0.31860 0.32649 Eigenvalues --- 0.34781 0.36589 0.37214 0.37228 0.37234 Eigenvalues --- 0.37270 0.37338 0.37683 0.37841 0.41449 Eigenvalues --- 0.45509 0.74722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.73340214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27130 -0.15941 -0.11190 Iteration 1 RMS(Cart)= 0.02072953 RMS(Int)= 0.00029665 Iteration 2 RMS(Cart)= 0.00016908 RMS(Int)= 0.00026470 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 -0.00042 -0.00025 -0.00192 -0.00217 2.04627 R2 2.05167 -0.00007 -0.00026 -0.00025 -0.00051 2.05117 R3 2.84881 -0.00019 0.00311 0.00209 0.00542 2.85422 R4 2.94536 0.00075 -0.00032 0.00499 0.00476 2.95013 R5 4.10110 0.00020 0.00437 -0.00357 0.00049 4.10160 R6 2.03551 -0.00015 0.00008 -0.00075 -0.00068 2.03483 R7 2.48906 -0.00209 0.00197 -0.00345 -0.00162 2.48743 R8 2.02944 -0.00041 0.00042 0.00001 0.00047 2.02991 R9 2.02868 0.00001 0.00000 -0.00007 -0.00007 2.02861 R10 6.54387 0.00013 0.06881 0.03013 0.09867 6.64253 R11 5.84712 0.00075 0.05648 0.04532 0.10188 5.94901 R12 6.58598 0.00062 0.08784 0.05420 0.14220 6.72818 R13 2.02680 0.00030 -0.00027 0.00018 -0.00019 2.02661 R14 2.02913 -0.00001 0.00021 0.00015 0.00036 2.02948 R15 2.49194 -0.00242 0.00169 -0.00426 -0.00269 2.48925 R16 2.03443 -0.00004 0.00005 -0.00030 -0.00024 2.03419 R17 2.85869 -0.00023 0.00341 0.00193 0.00555 2.86424 R18 2.04999 -0.00009 -0.00031 -0.00058 -0.00089 2.04910 R19 2.04744 0.00029 -0.00035 0.00170 0.00171 2.04915 A1 1.87966 0.00014 0.00096 0.00260 0.00348 1.88313 A2 1.93194 0.00007 -0.00046 -0.00175 -0.00196 1.92998 A3 1.91527 -0.00040 -0.00160 -0.00402 -0.00531 1.90996 A4 2.38814 -0.00025 -0.00540 -0.00429 -0.01020 2.37795 A5 1.90843 -0.00014 -0.00217 -0.00026 -0.00247 1.90596 A6 1.89405 0.00011 0.00083 0.00126 0.00223 1.89628 A7 1.74467 0.00000 0.01000 0.00645 0.01667 1.76133 A8 1.93328 0.00022 0.00243 0.00226 0.00411 1.93739 A9 1.56569 0.00013 -0.00349 -0.00317 -0.00685 1.55883 A10 2.01203 -0.00017 -0.00183 -0.00072 -0.00268 2.00936 A11 2.18393 0.00028 0.00070 -0.00215 -0.00124 2.18269 A12 2.08578 -0.00009 0.00128 0.00327 0.00440 2.09018 A13 2.12165 -0.00009 -0.00132 0.00293 0.00194 2.12359 A14 2.12974 -0.00005 0.00048 -0.00404 -0.00389 2.12585 A15 1.36390 -0.00037 -0.00849 -0.00793 -0.01658 1.34732 A16 1.37076 -0.00044 -0.00239 -0.01117 -0.01416 1.35660 A17 2.03179 0.00015 0.00101 0.00114 0.00195 2.03374 A18 2.05775 0.00012 0.01933 0.00382 0.02297 2.08073 A19 1.32149 -0.00013 -0.00115 -0.00399 -0.00495 1.31653 A20 1.57043 -0.00006 -0.00842 -0.00282 -0.01098 1.55945 A21 2.18755 -0.00098 0.01453 -0.02111 -0.00641 2.18114 A22 1.47959 0.00031 -0.00226 0.00074 -0.00192 1.47767 A23 2.04221 -0.00059 0.00093 -0.00699 -0.00589 2.03632 A24 2.12812 0.00041 0.00144 -0.00062 0.00046 2.12857 A25 2.11286 0.00018 -0.00224 0.00758 0.00541 2.11827 A26 2.03224 -0.00049 0.00786 -0.01138 -0.00452 2.02772 A27 2.07895 0.00010 0.00043 0.00321 0.00362 2.08257 A28 2.19092 -0.00044 0.00205 -0.00528 -0.00327 2.18765 A29 2.01326 0.00034 -0.00245 0.00197 -0.00049 2.01277 A30 1.95920 -0.00013 -0.00070 -0.00231 -0.00324 1.95597 A31 1.89835 -0.00009 -0.00120 0.00060 -0.00019 1.89816 A32 1.90019 0.00022 -0.00234 0.00460 0.00207 1.90227 A33 1.92702 0.00037 -0.00110 0.00165 0.00094 1.92796 A34 1.87221 0.00014 0.00198 0.00236 0.00432 1.87653 D1 -2.80831 -0.00030 -0.01406 -0.00913 -0.02311 -2.83142 D2 0.39155 -0.00046 -0.01685 -0.01736 -0.03399 0.35756 D3 -0.74029 -0.00017 -0.01454 -0.00716 -0.02155 -0.76185 D4 2.45957 -0.00033 -0.01733 -0.01539 -0.03243 2.42714 D5 1.34628 0.00001 -0.01338 -0.00438 -0.01783 1.32845 D6 -1.73705 -0.00015 -0.01617 -0.01261 -0.02871 -1.76576 D7 1.01307 -0.00013 -0.00529 -0.00145 -0.00644 1.00663 D8 -2.07025 -0.00028 -0.00808 -0.00969 -0.01732 -2.08757 D9 -0.76244 -0.00006 0.02145 0.01126 0.03291 -0.72952 D10 1.34142 0.00007 0.01722 0.01596 0.03333 1.37475 D11 -2.81211 -0.00007 0.02071 0.00967 0.03045 -2.78166 D12 -0.70826 0.00006 0.01648 0.01437 0.03086 -0.67739 D13 1.37589 -0.00009 0.02141 0.00783 0.02957 1.40547 D14 -2.80344 0.00004 0.01718 0.01253 0.02999 -2.77345 D15 3.09365 -0.00017 0.01150 0.00275 0.01411 3.10776 D16 -0.05188 0.00035 0.00201 0.01198 0.01412 -0.03776 D17 1.07592 -0.00009 -0.00616 0.00268 -0.00343 1.07249 D18 1.39132 0.00001 -0.00979 0.00238 -0.00739 1.38393 D19 0.01260 -0.00033 0.00871 -0.00567 0.00299 0.01559 D20 -3.13293 0.00018 -0.00078 0.00356 0.00300 -3.12993 D21 -2.00513 -0.00025 -0.00895 -0.00574 -0.01454 -2.01968 D22 -1.68973 -0.00016 -0.01258 -0.00604 -0.01850 -1.70824 D23 -2.90269 -0.00048 0.01145 -0.00769 0.00351 -2.89918 D24 -0.72513 -0.00037 0.01204 -0.00540 0.00649 -0.71864 D25 1.29299 -0.00020 0.01548 -0.00736 0.00832 1.30130 D26 -2.81264 -0.00010 0.01608 -0.00507 0.01130 -2.80134 D27 -0.67258 -0.00030 0.01632 -0.00657 0.00969 -0.66290 D28 1.50498 -0.00019 0.01692 -0.00429 0.01267 1.51765 D29 0.52200 -0.00010 -0.02440 0.00852 -0.01599 0.50600 D30 -1.89642 0.00076 -0.02465 0.02053 -0.00397 -1.90039 D31 1.24219 0.00033 -0.01807 0.01058 -0.00776 1.23443 D32 -2.22002 0.00031 -0.01252 0.01199 -0.00036 -2.22038 D33 0.91089 0.00017 -0.01214 0.00058 -0.01153 0.89935 D34 -3.11526 -0.00017 -0.00405 -0.00017 -0.00360 -3.11886 D35 0.01565 -0.00030 -0.00367 -0.01158 -0.01478 0.00087 D36 0.02324 -0.00061 0.00291 -0.01055 -0.00759 0.01565 D37 -3.12904 -0.00075 0.00329 -0.02196 -0.01877 3.13538 D38 -1.48719 -0.00014 -0.00129 -0.00210 -0.00274 -1.48993 D39 2.69321 -0.00009 0.00230 -0.00448 -0.00184 2.69137 D40 0.64221 -0.00060 0.00194 -0.01106 -0.00888 0.63333 D41 1.64408 -0.00027 -0.00090 -0.01312 -0.01350 1.63058 D42 -0.45871 -0.00022 0.00268 -0.01551 -0.01260 -0.47130 D43 -2.50970 -0.00073 0.00233 -0.02208 -0.01964 -2.52935 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.080989 0.001800 NO RMS Displacement 0.020754 0.001200 NO Predicted change in Energy=-1.709642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175268 0.804294 2.402835 2 1 0 -0.048809 1.828517 2.673565 3 1 0 1.187853 0.587254 2.727994 4 6 0 -0.780026 -0.146276 3.084824 5 1 0 -0.457790 -1.173196 3.117503 6 6 0 -1.956462 0.185185 3.573455 7 1 0 -2.606608 -0.543096 4.021544 8 1 0 -2.314815 1.196791 3.548419 9 6 0 -2.299413 0.917284 0.152609 10 1 0 -2.557769 -0.066133 0.493574 11 1 0 -3.091597 1.502816 -0.275153 12 6 0 -1.075294 1.392371 0.257427 13 1 0 -0.867672 2.393402 -0.079566 14 6 0 0.105459 0.650122 0.850896 15 1 0 1.020614 1.040957 0.420174 16 1 0 0.053078 -0.404530 0.604291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082838 0.000000 3 H 1.085432 1.753006 0.000000 4 C 1.510390 2.145604 2.130243 0.000000 5 H 2.195901 3.061802 2.441114 1.076786 0.000000 6 C 2.509566 2.673851 3.280728 1.316294 2.073429 7 H 3.489199 3.739509 4.165200 2.090769 2.414898 8 H 2.768922 2.509826 3.648741 2.091489 3.041557 9 C 3.346690 3.500112 4.347707 3.469522 4.068450 10 H 3.445637 3.825825 4.410128 3.143465 3.538433 11 H 4.281583 4.249655 5.307620 4.399125 5.060444 12 C 2.551963 2.661130 3.445830 3.232458 3.891462 13 H 3.126548 2.927347 3.920427 4.058449 4.807273 14 C 1.561139 2.175899 2.167724 2.531553 2.962979 15 H 2.168309 2.615662 2.357934 3.428146 3.789952 16 H 2.170471 3.046108 2.604124 2.629410 2.677325 6 7 8 9 10 6 C 0.000000 7 H 1.074182 0.000000 8 H 1.073494 1.826526 0.000000 9 C 3.515078 4.146774 3.407328 0.000000 10 H 3.148079 3.560400 3.314526 1.072434 0.000000 11 H 4.223323 4.783572 3.913661 1.073956 1.826886 12 C 3.637278 4.501058 3.522114 1.317256 2.093020 13 H 4.405252 5.335356 4.085141 2.069471 3.038788 14 C 3.446739 4.339595 3.665133 2.518411 2.780914 15 H 4.420238 5.351245 4.575509 3.333086 3.746446 16 H 3.633448 4.332522 4.103539 2.735950 2.635013 11 12 13 14 15 11 H 0.000000 12 C 2.088377 0.000000 13 H 2.403589 1.076445 0.000000 14 C 3.495174 1.515690 2.202673 0.000000 15 H 4.196078 2.131386 2.375809 1.084335 0.000000 16 H 3.781583 2.149974 3.023882 1.084365 1.749130 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 -0.653347 -1.126237 0.334512 2 1 0 -0.571483 -0.947720 1.399392 3 1 0 -1.085338 -2.112011 0.193817 4 6 0 -1.549216 -0.094709 -0.309418 5 1 0 -1.924453 -0.359130 -1.283455 6 6 0 -1.842112 1.080214 0.206719 7 1 0 -2.462505 1.786035 -0.313661 8 1 0 -1.477014 1.381803 1.170118 9 6 0 1.647220 1.248582 -0.183137 10 1 0 1.025684 1.573162 -0.994591 11 1 0 2.281556 1.990404 0.264857 12 6 0 1.632467 0.005499 0.252399 13 1 0 2.258612 -0.269262 1.083772 14 6 0 0.770255 -1.109009 -0.305971 15 1 0 1.252401 -2.060224 -0.109737 16 1 0 0.670942 -1.009090 -1.381146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0565681 2.6884802 1.9536197 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 221.6228258117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000912 0.000002 -0.002650 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723550. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688852957 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811955 -0.000810825 0.000589954 2 1 0.000015812 0.000351645 0.000042641 3 1 0.000027884 0.000144731 0.000140013 4 6 -0.000362098 0.001288466 -0.001883684 5 1 -0.000216248 -0.000153115 0.000192103 6 6 0.000997702 -0.000317003 0.002029374 7 1 0.000015288 0.000409881 -0.000142744 8 1 -0.000088929 0.000101535 -0.000008762 9 6 0.001859492 0.000317982 -0.001089560 10 1 0.000000317 -0.000701576 -0.001267553 11 1 -0.000373767 -0.000079272 0.000923675 12 6 0.000523066 -0.000742916 0.001134001 13 1 -0.000313561 0.000178237 0.000351349 14 6 -0.001372622 0.000012086 -0.000695366 15 1 0.000078019 -0.000286812 -0.000244841 16 1 0.000021602 0.000286955 -0.000070599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029374 RMS 0.000729048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649311 RMS 0.000363486 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.23D-04 DEPred=-1.71D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1200D-01 Trust test= 1.30D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.01293 0.01686 0.02048 0.02089 Eigenvalues --- 0.02296 0.02613 0.02788 0.03980 0.04527 Eigenvalues --- 0.04964 0.05394 0.06318 0.06780 0.07420 Eigenvalues --- 0.07606 0.08750 0.09863 0.10098 0.10255 Eigenvalues --- 0.11990 0.12890 0.13709 0.14032 0.16031 Eigenvalues --- 0.16684 0.19767 0.21303 0.31924 0.32646 Eigenvalues --- 0.35795 0.36850 0.37219 0.37232 0.37242 Eigenvalues --- 0.37323 0.37434 0.37815 0.39251 0.41642 Eigenvalues --- 0.45684 0.76225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.82550446D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74103 -0.52391 -0.29674 0.07962 Iteration 1 RMS(Cart)= 0.01837869 RMS(Int)= 0.00015898 Iteration 2 RMS(Cart)= 0.00015326 RMS(Int)= 0.00010183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04627 0.00034 -0.00220 0.00155 -0.00065 2.04561 R2 2.05117 0.00004 -0.00057 0.00016 -0.00041 2.05076 R3 2.85422 -0.00121 0.00379 -0.00130 0.00242 2.85665 R4 2.95013 -0.00008 0.00521 -0.00184 0.00334 2.95347 R5 4.10160 0.00022 0.00457 0.00825 0.01282 4.11442 R6 2.03483 0.00009 -0.00065 0.00062 -0.00003 2.03480 R7 2.48743 -0.00083 0.00127 0.00008 0.00141 2.48885 R8 2.02991 -0.00049 0.00068 -0.00097 -0.00027 2.02964 R9 2.02861 0.00013 0.00001 0.00055 0.00056 2.02917 R10 6.64253 -0.00025 0.06730 0.01971 0.08701 6.72954 R11 5.94901 0.00069 0.07528 0.04089 0.11637 6.06538 R12 6.72818 0.00032 0.10350 0.04534 0.14869 6.87687 R13 2.02661 0.00033 0.00025 0.00046 0.00073 2.02734 R14 2.02948 -0.00014 0.00053 -0.00038 0.00015 2.02963 R15 2.48925 -0.00106 0.00016 -0.00109 -0.00092 2.48833 R16 2.03419 0.00000 -0.00026 0.00015 -0.00010 2.03408 R17 2.86424 -0.00165 0.00380 -0.00304 0.00066 2.86490 R18 2.04910 0.00006 -0.00092 0.00034 -0.00058 2.04852 R19 2.04915 -0.00037 0.00147 -0.00149 0.00002 2.04917 A1 1.88313 -0.00008 0.00411 -0.00304 0.00105 1.88418 A2 1.92998 -0.00002 -0.00102 0.00025 -0.00084 1.92915 A3 1.90996 0.00003 -0.00431 0.00028 -0.00388 1.90608 A4 2.37795 -0.00013 -0.00933 -0.00268 -0.01217 2.36578 A5 1.90596 -0.00009 -0.00126 -0.00092 -0.00212 1.90384 A6 1.89628 -0.00009 0.00006 0.00203 0.00205 1.89834 A7 1.76133 -0.00001 0.01207 0.00442 0.01643 1.77777 A8 1.93739 0.00022 0.00248 0.00131 0.00372 1.94111 A9 1.55883 0.00036 -0.00557 0.00270 -0.00268 1.55616 A10 2.00936 0.00015 -0.00265 0.00172 -0.00097 2.00838 A11 2.18269 0.00034 -0.00208 0.00131 -0.00076 2.18193 A12 2.09018 -0.00048 0.00507 -0.00287 0.00216 2.09234 A13 2.12359 0.00009 0.00266 -0.00022 0.00246 2.12604 A14 2.12585 -0.00005 -0.00396 0.00104 -0.00294 2.12291 A15 1.34732 -0.00059 -0.01204 -0.00717 -0.01914 1.32818 A16 1.35660 -0.00067 -0.01154 -0.01021 -0.02146 1.33513 A17 2.03374 -0.00004 0.00120 -0.00080 0.00049 2.03423 A18 2.08073 0.00002 0.01556 0.00273 0.01843 2.09916 A19 1.31653 0.00019 -0.00345 0.00106 -0.00250 1.31403 A20 1.55945 0.00030 -0.00663 0.00213 -0.00457 1.55487 A21 2.18114 -0.00066 -0.01098 -0.00965 -0.02060 2.16054 A22 1.47767 -0.00010 -0.00020 -0.00508 -0.00532 1.47236 A23 2.03632 -0.00027 -0.00638 0.00036 -0.00602 2.03029 A24 2.12857 0.00004 0.00000 -0.00110 -0.00094 2.12764 A25 2.11827 0.00023 0.00629 0.00072 0.00689 2.12516 A26 2.02772 -0.00068 -0.00751 -0.01392 -0.02091 2.00680 A27 2.08257 -0.00009 0.00427 0.00074 0.00496 2.08753 A28 2.18765 -0.00025 -0.00369 -0.00382 -0.00759 2.18006 A29 2.01277 0.00035 -0.00071 0.00303 0.00227 2.01504 A30 1.95597 -0.00016 -0.00386 -0.00443 -0.00827 1.94770 A31 1.89816 -0.00009 -0.00104 0.00109 -0.00003 1.89813 A32 1.90227 0.00009 0.00277 -0.00078 0.00204 1.90430 A33 1.92796 -0.00009 -0.00054 -0.00124 -0.00181 1.92615 A34 1.87653 -0.00016 0.00378 -0.00244 0.00134 1.87787 D1 -2.83142 0.00007 -0.01832 -0.00203 -0.02036 -2.85178 D2 0.35756 -0.00010 -0.02649 -0.00590 -0.03239 0.32517 D3 -0.76185 -0.00010 -0.01465 -0.00617 -0.02088 -0.78273 D4 2.42714 -0.00026 -0.02282 -0.01004 -0.03292 2.39422 D5 1.32845 -0.00012 -0.01385 -0.00344 -0.01739 1.31106 D6 -1.76576 -0.00028 -0.02202 -0.00731 -0.02942 -1.79518 D7 1.00663 0.00002 -0.00389 -0.00059 -0.00453 1.00210 D8 -2.08757 -0.00014 -0.01206 -0.00446 -0.01656 -2.10414 D9 -0.72952 -0.00006 0.02564 0.00240 0.02798 -0.70154 D10 1.37475 -0.00010 0.02595 -0.00065 0.02530 1.40004 D11 -2.78166 0.00006 0.02310 0.00472 0.02774 -2.75392 D12 -0.67739 0.00002 0.02341 0.00168 0.02506 -0.65234 D13 1.40547 0.00009 0.02308 0.00376 0.02675 1.43221 D14 -2.77345 0.00005 0.02339 0.00072 0.02406 -2.74939 D15 3.10776 -0.00019 0.00953 0.00218 0.01183 3.11959 D16 -0.03776 0.00033 0.01014 0.00808 0.01814 -0.01961 D17 1.07249 0.00012 -0.00198 0.00310 0.00100 1.07349 D18 1.38393 0.00027 -0.00442 0.00361 -0.00069 1.38324 D19 0.01559 -0.00038 0.00126 -0.00198 -0.00066 0.01493 D20 -3.12993 0.00014 0.00187 0.00392 0.00565 -3.12427 D21 -2.01968 -0.00007 -0.01025 -0.00105 -0.01149 -2.03117 D22 -1.70824 0.00008 -0.01269 -0.00055 -0.01318 -1.72142 D23 -2.89918 -0.00017 0.00017 -0.00062 -0.00060 -2.89978 D24 -0.71864 -0.00021 0.00407 -0.00732 -0.00338 -0.72201 D25 1.30130 0.00003 0.00257 0.00317 0.00570 1.30700 D26 -2.80134 -0.00001 0.00646 -0.00354 0.00292 -2.79842 D27 -0.66290 -0.00002 0.00348 0.00370 0.00726 -0.65564 D28 1.51765 -0.00005 0.00737 -0.00300 0.00448 1.52213 D29 0.50600 0.00003 -0.00759 0.00442 -0.00306 0.50295 D30 -1.90039 0.00049 0.00412 0.00792 0.01202 -1.88838 D31 1.23443 0.00024 0.00004 0.00405 0.00419 1.23862 D32 -2.22038 0.00046 0.00457 0.01417 0.01878 -2.20160 D33 0.89935 0.00057 -0.00790 0.01136 0.00347 0.90282 D34 -3.11886 -0.00009 -0.00241 0.00310 0.00054 -3.11832 D35 0.00087 0.00003 -0.01488 0.00028 -0.01477 -0.01389 D36 0.01565 -0.00035 -0.00678 -0.00096 -0.00776 0.00789 D37 3.13538 -0.00023 -0.01925 -0.00377 -0.02307 3.11231 D38 -1.48993 -0.00054 -0.00131 -0.01379 -0.01525 -1.50517 D39 2.69137 -0.00039 0.00057 -0.01181 -0.01133 2.68005 D40 0.63333 -0.00021 -0.00539 -0.00765 -0.01312 0.62021 D41 1.63058 -0.00043 -0.01334 -0.01653 -0.02995 1.60063 D42 -0.47130 -0.00028 -0.01146 -0.01455 -0.02603 -0.49734 D43 -2.52935 -0.00010 -0.01742 -0.01038 -0.02783 -2.55718 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.074730 0.001800 NO RMS Displacement 0.018388 0.001200 NO Predicted change in Energy=-1.290227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162875 0.808120 2.398141 2 1 0 -0.078310 1.831456 2.655830 3 1 0 1.176062 0.608946 2.732022 4 6 0 -0.781998 -0.149145 3.088080 5 1 0 -0.452757 -1.173942 3.116845 6 6 0 -1.951052 0.179043 3.598182 7 1 0 -2.591357 -0.548683 4.060764 8 1 0 -2.313934 1.189284 3.570671 9 6 0 -2.290290 0.924062 0.132429 10 1 0 -2.547619 -0.066543 0.454028 11 1 0 -3.088859 1.514714 -0.276190 12 6 0 -1.066870 1.397248 0.247372 13 1 0 -0.854434 2.404354 -0.067626 14 6 0 0.103186 0.641084 0.845333 15 1 0 1.025255 1.018815 0.418453 16 1 0 0.036119 -0.413054 0.600054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082493 0.000000 3 H 1.085216 1.753221 0.000000 4 C 1.511673 2.145879 2.129666 0.000000 5 H 2.196385 3.063521 2.445369 1.076771 0.000000 6 C 2.510881 2.669393 3.273208 1.317041 2.075365 7 H 3.491564 3.735546 4.159219 2.092731 2.419823 8 H 2.766711 2.499466 3.635958 2.090721 3.042166 9 C 3.341394 3.476172 4.344281 3.487490 4.084713 10 H 3.448389 3.814160 4.417164 3.172140 3.564459 11 H 4.269086 4.214317 5.297103 4.405490 5.068588 12 C 2.546596 2.639405 3.438844 3.246861 3.901541 13 H 3.108518 2.889254 3.896720 4.060059 4.806911 14 C 1.562907 2.174357 2.170642 2.537307 2.960263 15 H 2.169622 2.623756 2.354428 3.428877 3.778097 16 H 2.177257 3.045839 2.624736 2.632344 2.674357 6 7 8 9 10 6 C 0.000000 7 H 1.074038 0.000000 8 H 1.073791 1.826933 0.000000 9 C 3.561120 4.206119 3.448538 0.000000 10 H 3.209658 3.639082 3.368260 1.072820 0.000000 11 H 4.253161 4.828487 3.937608 1.074035 1.823879 12 C 3.673381 4.544521 3.555663 1.316767 2.092369 13 H 4.426367 5.364786 4.104112 2.071948 3.040449 14 C 3.465769 4.360631 3.683811 2.513372 2.771394 15 H 4.435572 5.366876 4.595185 3.329209 3.734260 16 H 3.645298 4.347245 4.112761 2.723735 2.610957 11 12 13 14 15 11 H 0.000000 12 C 2.091974 0.000000 13 H 2.414045 1.076389 0.000000 14 C 3.494309 1.516038 2.204461 0.000000 15 H 4.201712 2.132948 2.385209 1.084029 0.000000 16 H 3.774862 2.148991 3.029301 1.084374 1.749748 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 -0.640679 -1.117273 0.339803 2 1 0 -0.548956 -0.918619 1.399951 3 1 0 -1.067951 -2.107707 0.220757 4 6 0 -1.553056 -0.103774 -0.312534 5 1 0 -1.920743 -0.380740 -1.285947 6 6 0 -1.876975 1.063896 0.203432 7 1 0 -2.515609 1.754454 -0.315059 8 1 0 -1.513502 1.375205 1.164683 9 6 0 1.658141 1.250535 -0.183484 10 1 0 1.051620 1.567129 -1.009827 11 1 0 2.270177 2.004870 0.274709 12 6 0 1.641478 0.009682 0.256836 13 1 0 2.249098 -0.262697 1.102545 14 6 0 0.780068 -1.100997 -0.311264 15 1 0 1.260617 -2.054305 -0.123126 16 1 0 0.681387 -0.990009 -1.385420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0968517 2.6464887 1.9404492 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 221.3308229775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001009 0.000682 -0.003244 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689031465 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0019 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 -0.001146033 -0.001885323 -0.000261700 2 1 0.000143204 0.000480187 0.000409141 3 1 0.000203039 0.000111492 0.000108693 4 6 -0.000567557 0.002153317 -0.001394715 5 1 -0.000331717 -0.000163217 0.000298950 6 6 0.001619239 -0.000231927 0.000555290 7 1 0.000039495 0.000244654 -0.000314847 8 1 -0.000006492 -0.000011848 0.000490233 9 6 0.000427636 0.000088685 -0.000768077 10 1 0.000288100 -0.000623775 -0.001003592 11 1 0.000297782 0.000173927 0.000178423 12 6 0.000572715 -0.001247642 0.002028083 13 1 -0.000421322 0.000118592 0.000280802 14 6 -0.001620748 0.000786562 -0.000728459 15 1 0.000248943 -0.000266786 -0.000375720 16 1 0.000253716 0.000273102 0.000497497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153317 RMS 0.000777970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760370 RMS 0.000405633 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.79D-04 DEPred=-1.29D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D+00 7.3455D-01 Trust test= 1.38D+00 RLast= 2.45D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00918 0.01710 0.02045 0.02108 Eigenvalues --- 0.02304 0.02595 0.02822 0.04013 0.04560 Eigenvalues --- 0.04915 0.05408 0.06417 0.06848 0.07484 Eigenvalues --- 0.07621 0.08812 0.09858 0.10132 0.10443 Eigenvalues --- 0.12224 0.13276 0.13753 0.14015 0.16034 Eigenvalues --- 0.17001 0.19772 0.21410 0.31995 0.32567 Eigenvalues --- 0.35841 0.36862 0.37218 0.37233 0.37249 Eigenvalues --- 0.37331 0.37434 0.37835 0.40273 0.41672 Eigenvalues --- 0.45862 0.74749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.60341214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66853 -0.49255 -0.36091 0.15659 0.02833 Iteration 1 RMS(Cart)= 0.01545111 RMS(Int)= 0.00025343 Iteration 2 RMS(Cart)= 0.00020267 RMS(Int)= 0.00018249 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04561 0.00052 -0.00054 0.00052 -0.00001 2.04560 R2 2.05076 0.00020 -0.00019 0.00021 0.00003 2.05079 R3 2.85665 -0.00165 0.00122 -0.00301 -0.00184 2.85481 R4 2.95347 -0.00027 0.00274 -0.00054 0.00227 2.95574 R5 4.11442 -0.00032 0.00548 -0.00457 0.00109 4.11551 R6 2.03480 0.00006 -0.00013 0.00027 0.00014 2.03494 R7 2.48885 -0.00153 -0.00094 0.00028 -0.00045 2.48839 R8 2.02964 -0.00033 -0.00039 0.00010 -0.00034 2.02930 R9 2.02917 -0.00002 0.00035 -0.00011 0.00024 2.02941 R10 6.72954 -0.00039 0.04588 0.01003 0.05562 6.78516 R11 6.06538 0.00065 0.07010 0.04200 0.11215 6.17752 R12 6.87687 0.00013 0.08500 0.04399 0.12909 7.00595 R13 2.02734 0.00014 0.00047 -0.00028 0.00038 2.02772 R14 2.02963 -0.00019 -0.00001 0.00003 0.00003 2.02966 R15 2.48833 -0.00098 -0.00247 0.00141 -0.00100 2.48732 R16 2.03408 -0.00005 -0.00012 -0.00004 -0.00015 2.03393 R17 2.86490 -0.00176 -0.00004 -0.00307 -0.00325 2.86165 R18 2.04852 0.00027 -0.00033 0.00051 0.00018 2.04870 R19 2.04917 -0.00018 0.00041 -0.00001 0.00024 2.04941 A1 1.88418 -0.00016 0.00044 -0.00188 -0.00142 1.88277 A2 1.92915 -0.00019 -0.00081 -0.00073 -0.00169 1.92746 A3 1.90608 0.00008 -0.00270 -0.00258 -0.00529 1.90079 A4 2.36578 0.00016 -0.00697 -0.00090 -0.00776 2.35801 A5 1.90384 0.00008 -0.00102 0.00052 -0.00046 1.90338 A6 1.89834 -0.00002 0.00184 0.00246 0.00421 1.90254 A7 1.77777 -0.00016 0.00945 0.00148 0.01085 1.78861 A8 1.94111 0.00021 0.00226 0.00216 0.00457 1.94568 A9 1.55616 0.00036 -0.00127 0.00238 0.00122 1.55738 A10 2.00838 0.00030 -0.00010 -0.00002 -0.00019 2.00820 A11 2.18193 0.00034 -0.00072 0.00173 0.00106 2.18298 A12 2.09234 -0.00064 0.00112 -0.00167 -0.00061 2.09173 A13 2.12604 0.00001 0.00224 -0.00062 0.00158 2.12762 A14 2.12291 0.00007 -0.00256 0.00057 -0.00188 2.12102 A15 1.32818 -0.00035 -0.01192 -0.00324 -0.01514 1.31304 A16 1.33513 -0.00048 -0.01546 -0.00681 -0.02203 1.31310 A17 2.03423 -0.00008 0.00028 0.00006 0.00029 2.03452 A18 2.09916 -0.00016 0.00799 0.00117 0.00913 2.10829 A19 1.31403 0.00039 -0.00209 0.00589 0.00382 1.31785 A20 1.55487 0.00052 -0.00159 0.00850 0.00668 1.56155 A21 2.16054 -0.00008 -0.01974 -0.00624 -0.02605 2.13448 A22 1.47236 -0.00055 -0.00321 -0.00700 -0.01015 1.46220 A23 2.03029 0.00021 -0.00492 0.00098 -0.00329 2.02700 A24 2.12764 -0.00036 -0.00111 -0.00052 -0.00171 2.12592 A25 2.12516 0.00015 0.00593 -0.00043 0.00492 2.13008 A26 2.00680 -0.00067 -0.01717 -0.01952 -0.03615 1.97066 A27 2.08753 -0.00039 0.00331 -0.00051 0.00281 2.09035 A28 2.18006 0.00012 -0.00622 0.00022 -0.00615 2.17392 A29 2.01504 0.00028 0.00265 0.00022 0.00284 2.01789 A30 1.94770 0.00008 -0.00536 -0.00125 -0.00665 1.94105 A31 1.89813 -0.00014 0.00075 -0.00003 0.00058 1.89871 A32 1.90430 0.00013 0.00244 0.00325 0.00585 1.91015 A33 1.92615 0.00014 -0.00020 0.00088 0.00057 1.92671 A34 1.87787 -0.00028 0.00059 0.00015 0.00070 1.87857 D1 -2.85178 0.00018 -0.01094 -0.00110 -0.01212 -2.86390 D2 0.32517 0.00005 -0.01960 -0.00235 -0.02205 0.30312 D3 -0.78273 -0.00008 -0.01152 -0.00352 -0.01514 -0.79787 D4 2.39422 -0.00021 -0.02018 -0.00477 -0.02506 2.36916 D5 1.31106 0.00007 -0.00850 0.00121 -0.00734 1.30372 D6 -1.79518 -0.00006 -0.01716 -0.00004 -0.01726 -1.81244 D7 1.00210 -0.00012 -0.00200 -0.00108 -0.00324 0.99886 D8 -2.10414 -0.00025 -0.01066 -0.00234 -0.01316 -2.11730 D9 -0.70154 -0.00022 0.01439 -0.00482 0.00944 -0.69210 D10 1.40004 -0.00009 0.01459 -0.00158 0.01294 1.41298 D11 -2.75392 -0.00006 0.01433 -0.00251 0.01175 -2.74217 D12 -0.65234 0.00006 0.01453 0.00074 0.01524 -0.63709 D13 1.43221 -0.00027 0.01302 -0.00607 0.00672 1.43893 D14 -2.74939 -0.00014 0.01322 -0.00283 0.01021 -2.73917 D15 3.11959 -0.00014 0.00543 0.00379 0.00913 3.12872 D16 -0.01961 0.00006 0.01379 -0.00049 0.01323 -0.00638 D17 1.07349 0.00025 0.00271 0.00427 0.00691 1.08040 D18 1.38324 0.00036 0.00239 0.00519 0.00742 1.39065 D19 0.01493 -0.00030 -0.00360 0.00244 -0.00125 0.01368 D20 -3.12427 -0.00009 0.00476 -0.00183 0.00286 -3.12141 D21 -2.03117 0.00009 -0.00632 0.00293 -0.00346 -2.03463 D22 -1.72142 0.00020 -0.00664 0.00384 -0.00296 -1.72438 D23 -2.89978 0.00008 -0.00430 -0.00018 -0.00487 -2.90465 D24 -0.72201 -0.00018 -0.00638 -0.00808 -0.01444 -0.73645 D25 1.30700 0.00026 -0.00075 0.00221 0.00106 1.30806 D26 -2.79842 0.00000 -0.00283 -0.00569 -0.00851 -2.80692 D27 -0.65564 0.00014 0.00018 -0.00089 -0.00096 -0.65659 D28 1.52213 -0.00012 -0.00190 -0.00879 -0.01053 1.51160 D29 0.50295 0.00023 0.00503 0.00650 0.01136 0.51430 D30 -1.88838 0.00003 0.01655 0.00308 0.01922 -1.86916 D31 1.23862 0.00003 0.00801 0.00601 0.01367 1.25229 D32 -2.20160 0.00028 0.01682 0.01492 0.03170 -2.16990 D33 0.90282 0.00053 0.00563 0.01228 0.01782 0.92064 D34 -3.11832 -0.00015 0.00150 -0.00084 0.00041 -3.11790 D35 -0.01389 0.00010 -0.00969 -0.00348 -0.01347 -0.02736 D36 0.00789 -0.00015 -0.00752 0.00226 -0.00553 0.00235 D37 3.11231 0.00010 -0.01871 -0.00038 -0.01941 3.09290 D38 -1.50517 -0.00056 -0.01029 -0.01050 -0.02104 -1.52621 D39 2.68005 -0.00053 -0.00949 -0.01182 -0.02140 2.65865 D40 0.62021 -0.00035 -0.01156 -0.01448 -0.02615 0.59405 D41 1.60063 -0.00033 -0.02104 -0.01306 -0.03439 1.56624 D42 -0.49734 -0.00030 -0.02024 -0.01437 -0.03475 -0.53208 D43 -2.55718 -0.00012 -0.02231 -0.01704 -0.03950 -2.59668 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.087338 0.001800 NO RMS Displacement 0.015475 0.001200 NO Predicted change in Energy=-9.594872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156889 0.806395 2.393673 2 1 0 -0.089799 1.830152 2.644357 3 1 0 1.169368 0.614801 2.734117 4 6 0 -0.785849 -0.148445 3.087746 5 1 0 -0.458464 -1.173970 3.114412 6 6 0 -1.946762 0.182779 3.613611 7 1 0 -2.583161 -0.541713 4.086137 8 1 0 -2.307861 1.193782 3.585755 9 6 0 -2.282349 0.921036 0.115835 10 1 0 -2.529328 -0.081523 0.407811 11 1 0 -3.090253 1.513939 -0.270605 12 6 0 -1.063955 1.401500 0.246785 13 1 0 -0.857534 2.419160 -0.036408 14 6 0 0.101459 0.637660 0.839680 15 1 0 1.028232 1.006663 0.415118 16 1 0 0.025382 -0.416453 0.596366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082485 0.000000 3 H 1.085230 1.752323 0.000000 4 C 1.510699 2.143811 2.128490 0.000000 5 H 2.195443 3.062942 2.448297 1.076844 0.000000 6 C 2.510477 2.664883 3.266561 1.316801 2.074850 7 H 3.491376 3.731130 4.152945 2.093269 2.420400 8 H 2.765162 2.492187 3.626517 2.089524 3.041165 9 C 3.339396 3.468024 4.343216 3.495076 4.087428 10 H 3.456561 3.822034 4.424582 3.197851 3.578772 11 H 4.259452 4.195202 5.289724 4.399128 5.060584 12 C 2.540421 2.623180 3.434160 3.248189 3.901660 13 H 3.087937 2.850061 3.878125 4.044511 4.795571 14 C 1.564109 2.171514 2.174821 2.541471 2.961405 15 H 2.171181 2.626334 2.356106 3.430467 3.775131 16 H 2.177835 3.042165 2.634800 2.633799 2.673667 6 7 8 9 10 6 C 0.000000 7 H 1.073859 0.000000 8 H 1.073916 1.827052 0.000000 9 C 3.590554 4.241865 3.480716 0.000000 10 H 3.269005 3.707391 3.431440 1.073021 0.000000 11 H 4.262240 4.843970 3.947930 1.074048 1.822192 12 C 3.687838 4.563408 3.569197 1.316236 2.091078 13 H 4.417064 5.360964 4.089628 2.073077 3.040665 14 C 3.478048 4.374652 3.695270 2.507347 2.761300 15 H 4.445192 5.377361 4.606242 3.325184 3.720275 16 H 3.654066 4.358748 4.119870 2.710241 2.583462 11 12 13 14 15 11 H 0.000000 12 C 2.094330 0.000000 13 H 2.420601 1.076308 0.000000 14 C 3.491078 1.514321 2.204754 0.000000 15 H 4.205885 2.135762 2.398986 1.084125 0.000000 16 H 3.766329 2.147980 3.036551 1.084502 1.750377 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 -0.635310 -1.112572 0.336934 2 1 0 -0.540884 -0.906666 1.395452 3 1 0 -1.062591 -2.104103 0.227290 4 6 0 -1.552166 -0.105363 -0.316608 5 1 0 -1.913721 -0.383306 -1.292117 6 6 0 -1.896201 1.054214 0.203954 7 1 0 -2.544003 1.738007 -0.311753 8 1 0 -1.536603 1.366463 1.166496 9 6 0 1.667648 1.248063 -0.187808 10 1 0 1.086772 1.550592 -1.037769 11 1 0 2.255603 2.015110 0.280731 12 6 0 1.641051 0.013025 0.266559 13 1 0 2.220110 -0.249450 1.135027 14 6 0 0.788000 -1.096660 -0.311429 15 1 0 1.266020 -2.052232 -0.127837 16 1 0 0.691159 -0.978658 -1.385133 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1219205 2.6248291 1.9358478 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 221.2583281130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000538 0.001242 -0.001486 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689195576 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015843 -0.000805698 -0.000798339 2 1 0.000250304 0.000570340 0.000798353 3 1 0.000272118 -0.000101033 -0.000240502 4 6 -0.000229842 0.001416055 -0.000986615 5 1 -0.000322219 -0.000167366 0.000263298 6 6 0.001228242 0.000236569 -0.000149358 7 1 0.000007422 0.000108083 -0.000408279 8 1 -0.000003905 -0.000021918 0.000823911 9 6 -0.000693250 -0.000130113 -0.000610242 10 1 0.000328281 -0.000583026 -0.000801756 11 1 0.000724317 0.000310686 -0.000395603 12 6 0.000291527 -0.001151539 0.002372391 13 1 -0.000330479 0.000094145 0.000200766 14 6 -0.000849302 -0.000068051 0.000059083 15 1 0.000039053 -0.000089112 -0.000427397 16 1 0.000303575 0.000381977 0.000300289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372391 RMS 0.000651098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001222880 RMS 0.000374949 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.64D-04 DEPred=-9.59D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D+00 6.5366D-01 Trust test= 1.71D+00 RLast= 2.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00576 0.01766 0.02041 0.02140 Eigenvalues --- 0.02316 0.02548 0.02985 0.04013 0.04590 Eigenvalues --- 0.04828 0.05390 0.06418 0.06806 0.07609 Eigenvalues --- 0.07626 0.08902 0.09940 0.10215 0.10581 Eigenvalues --- 0.12231 0.13659 0.13970 0.14134 0.16043 Eigenvalues --- 0.16794 0.20088 0.22871 0.32027 0.32462 Eigenvalues --- 0.35409 0.36843 0.37219 0.37233 0.37249 Eigenvalues --- 0.37331 0.37447 0.37875 0.38845 0.41649 Eigenvalues --- 0.45644 0.72536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.97069402D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34536 -1.02026 -0.79585 0.35461 0.11613 Iteration 1 RMS(Cart)= 0.03030827 RMS(Int)= 0.00105456 Iteration 2 RMS(Cart)= 0.00093500 RMS(Int)= 0.00069370 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00069370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04560 0.00067 0.00101 0.00048 0.00149 2.04709 R2 2.05079 0.00020 0.00025 0.00021 0.00046 2.05124 R3 2.85481 -0.00107 -0.00480 0.00094 -0.00391 2.85090 R4 2.95574 -0.00067 0.00149 -0.00155 0.00028 2.95602 R5 4.11551 -0.00026 0.00333 0.00120 0.00501 4.12052 R6 2.03494 0.00007 0.00052 -0.00007 0.00045 2.03539 R7 2.48839 -0.00097 -0.00049 -0.00014 -0.00002 2.48837 R8 2.02930 -0.00016 -0.00094 0.00040 -0.00082 2.02848 R9 2.02941 -0.00004 0.00052 -0.00020 0.00031 2.02972 R10 6.78516 -0.00041 0.04446 0.01806 0.06116 6.84633 R11 6.17752 0.00067 0.12944 0.05964 0.18894 6.36646 R12 7.00595 -0.00001 0.13790 0.05849 0.19725 7.20320 R13 2.02772 0.00007 0.00078 -0.00032 0.00128 2.02900 R14 2.02966 -0.00023 -0.00020 -0.00018 -0.00038 2.02928 R15 2.48732 -0.00061 -0.00133 -0.00063 -0.00180 2.48553 R16 2.03393 -0.00003 -0.00012 -0.00002 -0.00014 2.03379 R17 2.86165 -0.00122 -0.00736 0.00039 -0.00727 2.85438 R18 2.04870 0.00017 0.00061 -0.00014 0.00048 2.04917 R19 2.04941 -0.00035 -0.00046 -0.00042 -0.00138 2.04803 A1 1.88277 -0.00017 -0.00383 -0.00086 -0.00467 1.87810 A2 1.92746 -0.00024 -0.00164 -0.00078 -0.00271 1.92475 A3 1.90079 0.00043 -0.00546 0.00099 -0.00444 1.89634 A4 2.35801 0.00037 -0.00801 0.00154 -0.00605 2.35196 A5 1.90338 0.00031 0.00014 0.00040 0.00091 1.90429 A6 1.90254 -0.00022 0.00556 0.00096 0.00644 1.90898 A7 1.78861 -0.00029 0.01015 -0.00163 0.00841 1.79702 A8 1.94568 -0.00011 0.00510 -0.00070 0.00427 1.94995 A9 1.55738 0.00014 0.00484 0.00171 0.00640 1.56378 A10 2.00820 0.00043 0.00125 0.00013 0.00127 2.00947 A11 2.18298 0.00003 0.00194 -0.00006 0.00201 2.18500 A12 2.09173 -0.00047 -0.00296 -0.00002 -0.00307 2.08866 A13 2.12762 -0.00005 0.00193 -0.00078 0.00110 2.12872 A14 2.12102 0.00018 -0.00145 0.00022 -0.00082 2.12021 A15 1.31304 -0.00011 -0.01714 -0.00386 -0.02123 1.29181 A16 1.31310 -0.00026 -0.02918 -0.00835 -0.03747 1.27563 A17 2.03452 -0.00013 -0.00050 0.00058 -0.00034 2.03419 A18 2.10829 -0.00033 0.00398 -0.00106 0.00232 2.11061 A19 1.31785 0.00051 0.00682 0.00752 0.01475 1.33260 A20 1.56155 0.00064 0.01394 0.01050 0.02357 1.58512 A21 2.13448 0.00032 -0.03989 -0.00664 -0.04718 2.08730 A22 1.46220 -0.00082 -0.01437 -0.01286 -0.02744 1.43476 A23 2.02700 0.00048 -0.00324 0.00134 0.00087 2.02787 A24 2.12592 -0.00054 -0.00302 0.00005 -0.00355 2.12237 A25 2.13008 0.00006 0.00612 -0.00139 0.00246 2.13254 A26 1.97066 -0.00064 -0.05370 -0.02472 -0.07753 1.89313 A27 2.09035 -0.00051 0.00316 -0.00046 0.00310 2.09345 A28 2.17392 0.00050 -0.00925 0.00161 -0.00846 2.16545 A29 2.01789 0.00002 0.00539 -0.00108 0.00461 2.02250 A30 1.94105 0.00008 -0.00955 -0.00171 -0.01178 1.92927 A31 1.89871 -0.00014 0.00136 0.00068 0.00195 1.90066 A32 1.91015 0.00001 0.00768 -0.00092 0.00733 1.91749 A33 1.92671 -0.00010 0.00031 -0.00125 -0.00117 1.92555 A34 1.87857 -0.00030 -0.00122 0.00125 -0.00009 1.87848 D1 -2.86390 0.00027 -0.00888 0.00037 -0.00888 -2.87278 D2 0.30312 0.00017 -0.02043 -0.00173 -0.02243 0.28070 D3 -0.79787 0.00010 -0.01446 -0.00090 -0.01563 -0.81349 D4 2.36916 0.00001 -0.02600 -0.00300 -0.02918 2.33998 D5 1.30372 -0.00003 -0.00426 0.00012 -0.00425 1.29947 D6 -1.81244 -0.00013 -0.01581 -0.00197 -0.01780 -1.83024 D7 0.99886 -0.00014 -0.00199 -0.00200 -0.00439 0.99447 D8 -2.11730 -0.00023 -0.01353 -0.00410 -0.01794 -2.13524 D9 -0.69210 -0.00018 0.00163 -0.00715 -0.00592 -0.69802 D10 1.41298 -0.00020 0.00611 -0.00892 -0.00292 1.41006 D11 -2.74217 -0.00010 0.00617 -0.00722 -0.00142 -2.74360 D12 -0.63709 -0.00012 0.01065 -0.00899 0.00158 -0.63551 D13 1.43893 -0.00027 -0.00083 -0.00792 -0.00958 1.42935 D14 -2.73917 -0.00029 0.00365 -0.00968 -0.00658 -2.74575 D15 3.12872 -0.00011 0.00743 0.00464 0.01136 3.14007 D16 -0.00638 -0.00013 0.01674 0.00146 0.01806 0.01168 D17 1.08040 0.00035 0.01232 0.00809 0.02048 1.10088 D18 1.39065 0.00042 0.01490 0.00873 0.02240 1.41306 D19 0.01368 -0.00022 -0.00478 0.00245 -0.00282 0.01086 D20 -3.12141 -0.00024 0.00453 -0.00073 0.00388 -3.11753 D21 -2.03463 0.00024 0.00011 0.00590 0.00631 -2.02833 D22 -1.72438 0.00031 0.00269 0.00654 0.00822 -1.71615 D23 -2.90465 0.00025 -0.01002 -0.00109 -0.01238 -2.91703 D24 -0.73645 -0.00015 -0.02580 -0.01365 -0.03870 -0.77515 D25 1.30806 0.00038 -0.00273 0.00191 -0.00242 1.30565 D26 -2.80692 -0.00002 -0.01851 -0.01065 -0.02873 -2.83566 D27 -0.65659 0.00024 -0.00573 -0.00284 -0.00999 -0.66658 D28 1.51160 -0.00015 -0.02151 -0.01540 -0.03630 1.47530 D29 0.51430 0.00032 0.02552 0.00851 0.03315 0.54745 D30 -1.86916 -0.00033 0.03460 0.00191 0.03485 -1.83431 D31 1.25229 -0.00017 0.02541 0.00145 0.02475 1.27703 D32 -2.16990 0.00016 0.05007 0.01705 0.06694 -2.10296 D33 0.92064 0.00053 0.03280 0.01880 0.05112 0.97176 D34 -3.11790 -0.00017 0.00317 0.00020 0.00307 -3.11484 D35 -0.02736 0.00020 -0.01411 0.00195 -0.01276 -0.04012 D36 0.00235 0.00000 -0.00666 -0.00026 -0.00767 -0.00532 D37 3.09290 0.00037 -0.02393 0.00150 -0.02349 3.06940 D38 -1.52621 -0.00073 -0.03191 -0.01971 -0.05178 -1.57799 D39 2.65865 -0.00062 -0.03262 -0.01887 -0.05149 2.60716 D40 0.59405 -0.00021 -0.03600 -0.01909 -0.05517 0.53888 D41 1.56624 -0.00039 -0.04852 -0.01801 -0.06704 1.49921 D42 -0.53208 -0.00028 -0.04922 -0.01717 -0.06674 -0.59883 D43 -2.59668 0.00014 -0.05260 -0.01739 -0.07043 -2.66711 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.163121 0.001800 NO RMS Displacement 0.030501 0.001200 NO Predicted change in Energy=-1.367584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155993 0.799388 2.387435 2 1 0 -0.083924 1.825984 2.636481 3 1 0 1.166363 0.605127 2.733359 4 6 0 -0.794137 -0.143302 3.083537 5 1 0 -0.481127 -1.173632 3.106922 6 6 0 -1.941471 0.201963 3.629748 7 1 0 -2.579526 -0.513933 4.112053 8 1 0 -2.292069 1.216883 3.603893 9 6 0 -2.270443 0.902814 0.090520 10 1 0 -2.489324 -0.122650 0.321491 11 1 0 -3.094591 1.496387 -0.258189 12 6 0 -1.067238 1.406039 0.260921 13 1 0 -0.883380 2.444042 0.044068 14 6 0 0.099136 0.635322 0.832842 15 1 0 1.026847 1.001082 0.406878 16 1 0 0.014909 -0.415752 0.582430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083274 0.000000 3 H 1.085472 1.750170 0.000000 4 C 1.508631 2.140642 2.127517 0.000000 5 H 2.194628 3.062153 2.453112 1.077080 0.000000 6 C 2.509903 2.659794 3.259553 1.316788 2.073214 7 H 3.490298 3.725661 4.145452 2.093520 2.418423 8 H 2.765334 2.486522 3.618401 2.089180 3.039910 9 C 3.342769 3.480664 4.345670 3.497426 4.075776 10 H 3.480801 3.865527 4.439686 3.240831 3.591106 11 H 4.248697 4.189494 5.281991 4.375820 5.028237 12 C 2.527129 2.605100 3.426862 3.231440 3.885608 13 H 3.045744 2.782397 3.849071 3.992579 4.757147 14 C 1.564260 2.168939 2.179874 2.543584 2.963184 15 H 2.172941 2.624005 2.364055 3.433671 3.780688 16 H 2.180485 3.042083 2.644718 2.642786 2.682069 6 7 8 9 10 6 C 0.000000 7 H 1.073424 0.000000 8 H 1.074080 1.826632 0.000000 9 C 3.622919 4.274977 3.527449 0.000000 10 H 3.368988 3.811771 3.550693 1.073700 0.000000 11 H 4.256908 4.837943 3.954471 1.073847 1.823090 12 C 3.682808 4.561198 3.565312 1.315284 2.088752 13 H 4.359309 5.308016 4.020283 2.074002 3.040383 14 C 3.489206 4.387396 3.706048 2.497498 2.745200 15 H 4.453806 5.387904 4.613314 3.313888 3.692359 16 H 3.673573 4.381663 4.137255 2.683919 2.534794 11 12 13 14 15 11 H 0.000000 12 C 2.094707 0.000000 13 H 2.424637 1.076235 0.000000 14 C 3.483055 1.510472 2.204308 0.000000 15 H 4.204033 2.137869 2.421308 1.084376 0.000000 16 H 3.745919 2.143206 3.045518 1.083770 1.749930 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 -0.634925 -1.111427 0.323963 2 1 0 -0.548365 -0.911245 1.385055 3 1 0 -1.066255 -2.101054 0.210645 4 6 0 -1.544451 -0.098829 -0.326710 5 1 0 -1.894433 -0.363655 -1.310316 6 6 0 -1.909946 1.047416 0.208517 7 1 0 -2.560133 1.731647 -0.302683 8 1 0 -1.560718 1.350404 1.177994 9 6 0 1.684955 1.237803 -0.198892 10 1 0 1.161584 1.510075 -1.095988 11 1 0 2.232878 2.023182 0.287019 12 6 0 1.625265 0.018540 0.290808 13 1 0 2.140522 -0.218910 1.205362 14 6 0 0.796382 -1.093779 -0.306877 15 1 0 1.273803 -2.049567 -0.121375 16 1 0 0.717432 -0.969224 -1.380567 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1388827 2.6121224 1.9386336 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 221.3451375938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000258 0.003220 -0.000189 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723405. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689458587 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452017 0.000779587 -0.000949738 2 1 0.000317323 0.000275448 0.000811557 3 1 0.000230536 -0.000571372 -0.000744224 4 6 -0.000288498 0.000089494 0.000401212 5 1 -0.000182632 -0.000038571 0.000073435 6 6 0.001047544 0.000768714 -0.001295488 7 1 -0.000144129 -0.000168115 -0.000427386 8 1 0.000159092 -0.000002500 0.001208462 9 6 -0.002058808 -0.000271352 -0.000156810 10 1 0.000103281 -0.000147420 -0.000880102 11 1 0.000767789 0.000159157 -0.001115358 12 6 -0.000253669 -0.000888356 0.002029484 13 1 -0.000083387 0.000046898 0.000075181 14 6 0.000574263 -0.000009047 0.000785233 15 1 -0.000103971 0.000192852 -0.000310275 16 1 0.000367282 -0.000215415 0.000494818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058808 RMS 0.000682610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103884 RMS 0.000404739 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.63D-04 DEPred=-1.37D-04 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D+00 1.0887D+00 Trust test= 1.92D+00 RLast= 3.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00412 0.01820 0.02047 0.02154 Eigenvalues --- 0.02340 0.02610 0.03125 0.04055 0.04615 Eigenvalues --- 0.04776 0.05484 0.06361 0.06787 0.07528 Eigenvalues --- 0.07798 0.08861 0.09968 0.10293 0.10808 Eigenvalues --- 0.12183 0.13399 0.13911 0.14161 0.16042 Eigenvalues --- 0.16460 0.20474 0.23760 0.32037 0.33059 Eigenvalues --- 0.35634 0.36972 0.37219 0.37238 0.37251 Eigenvalues --- 0.37331 0.37439 0.37876 0.38509 0.41891 Eigenvalues --- 0.45554 0.72634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.69928468D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.80552 -2.98942 0.10075 1.84950 -0.76635 Iteration 1 RMS(Cart)= 0.04398809 RMS(Int)= 0.00333315 Iteration 2 RMS(Cart)= 0.00275253 RMS(Int)= 0.00055206 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00055202 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04709 0.00038 0.00175 0.00024 0.00199 2.04908 R2 2.05124 0.00008 0.00085 -0.00040 0.00045 2.05169 R3 2.85090 -0.00008 -0.00335 -0.00102 -0.00460 2.84630 R4 2.95602 -0.00081 -0.00214 -0.00164 -0.00356 2.95246 R5 4.12052 -0.00042 -0.00576 0.00029 -0.00551 4.11501 R6 2.03539 -0.00001 0.00016 0.00025 0.00041 2.03579 R7 2.48837 -0.00062 -0.00228 0.00036 -0.00190 2.48647 R8 2.02848 0.00021 -0.00043 0.00017 -0.00068 2.02780 R9 2.02972 -0.00008 -0.00038 0.00060 0.00022 2.02994 R10 6.84633 -0.00022 0.02595 0.01907 0.04421 6.89054 R11 6.36646 0.00082 0.16039 0.07373 0.23367 6.60014 R12 7.20320 -0.00013 0.15123 0.06513 0.21734 7.42055 R13 2.02900 -0.00029 0.00093 -0.00100 0.00079 2.02979 R14 2.02928 -0.00014 -0.00061 0.00013 -0.00047 2.02880 R15 2.48553 0.00040 -0.00312 0.00324 0.00038 2.48591 R16 2.03379 0.00002 -0.00014 0.00036 0.00022 2.03401 R17 2.85438 0.00015 -0.00575 -0.00122 -0.00699 2.84739 R18 2.04917 0.00010 0.00059 0.00025 0.00084 2.05001 R19 2.04803 0.00015 -0.00149 0.00124 -0.00029 2.04774 A1 1.87810 -0.00002 -0.00522 0.00024 -0.00511 1.87298 A2 1.92475 -0.00020 -0.00350 0.00239 -0.00121 1.92354 A3 1.89634 0.00050 -0.00162 -0.00037 -0.00141 1.89493 A4 2.35196 0.00065 0.00363 0.00241 0.00592 2.35787 A5 1.90429 0.00054 0.00258 -0.00156 0.00178 1.90607 A6 1.90898 -0.00034 0.00613 -0.00013 0.00613 1.91512 A7 1.79702 -0.00058 -0.00269 -0.00616 -0.00879 1.78823 A8 1.94995 -0.00048 0.00140 -0.00054 -0.00033 1.94962 A9 1.56378 -0.00030 0.00776 0.00241 0.00962 1.57340 A10 2.00947 0.00042 0.00152 0.00081 0.00263 2.01209 A11 2.18500 -0.00043 0.00226 -0.00136 0.00037 2.18537 A12 2.08866 0.00001 -0.00379 0.00055 -0.00295 2.08572 A13 2.12872 -0.00021 -0.00106 0.00073 -0.00041 2.12831 A14 2.12021 0.00037 0.00096 -0.00011 0.00081 2.12101 A15 1.29181 0.00050 -0.01238 -0.00298 -0.01588 1.27593 A16 1.27563 0.00039 -0.02918 -0.00782 -0.03753 1.23809 A17 2.03419 -0.00016 0.00001 -0.00058 -0.00038 2.03381 A18 2.11061 -0.00068 -0.00897 -0.00617 -0.01572 2.09490 A19 1.33260 0.00057 0.02104 0.01057 0.03224 1.36484 A20 1.58512 0.00061 0.03119 0.01356 0.04379 1.62891 A21 2.08730 0.00082 -0.03694 -0.00737 -0.04538 2.04192 A22 1.43476 -0.00110 -0.03324 -0.01531 -0.04939 1.38538 A23 2.02787 0.00048 0.00748 -0.00598 0.00248 2.03035 A24 2.12237 -0.00059 -0.00302 0.00153 -0.00110 2.12127 A25 2.13254 0.00012 -0.00470 0.00456 -0.00144 2.13109 A26 1.89313 -0.00046 -0.07799 -0.03093 -0.10853 1.78460 A27 2.09345 -0.00056 -0.00034 -0.00051 -0.00018 2.09327 A28 2.16545 0.00103 -0.00228 0.00260 -0.00079 2.16467 A29 2.02250 -0.00045 0.00212 -0.00221 0.00059 2.02309 A30 1.92927 0.00024 -0.00692 0.00013 -0.00670 1.92257 A31 1.90066 -0.00017 0.00272 0.00001 0.00272 1.90339 A32 1.91749 -0.00003 0.00570 -0.00077 0.00530 1.92279 A33 1.92555 0.00004 -0.00010 -0.00003 -0.00025 1.92530 A34 1.87848 -0.00023 0.00086 0.00006 0.00069 1.87916 D1 -2.87278 0.00017 0.00267 -0.00041 0.00179 -2.87099 D2 0.28070 0.00018 -0.00535 0.00008 -0.00545 0.27525 D3 -0.81349 0.00036 -0.00419 0.00035 -0.00407 -0.81757 D4 2.33998 0.00036 -0.01221 0.00084 -0.01132 2.32867 D5 1.29947 -0.00001 0.00619 -0.00122 0.00463 1.30410 D6 -1.83024 0.00000 -0.00183 -0.00073 -0.00261 -1.83285 D7 0.99447 -0.00033 -0.00412 -0.00546 -0.00983 0.98464 D8 -2.13524 -0.00032 -0.01213 -0.00496 -0.01707 -2.15231 D9 -0.69802 -0.00023 -0.02696 -0.01294 -0.04031 -0.73833 D10 1.41006 -0.00023 -0.02245 -0.01380 -0.03619 1.37387 D11 -2.74360 -0.00031 -0.02320 -0.01294 -0.03679 -2.78039 D12 -0.63551 -0.00030 -0.01869 -0.01380 -0.03268 -0.66819 D13 1.42935 -0.00045 -0.03157 -0.01054 -0.04299 1.38636 D14 -2.74575 -0.00045 -0.02705 -0.01140 -0.03888 -2.78463 D15 3.14007 -0.00008 0.00769 0.00043 0.00748 -3.13563 D16 0.01168 -0.00050 0.00812 -0.00235 0.00544 0.01712 D17 1.10088 0.00044 0.02510 0.00936 0.03473 1.13562 D18 1.41306 0.00037 0.02676 0.00929 0.03453 1.44759 D19 0.01086 -0.00008 -0.00062 0.00094 -0.00008 0.01078 D20 -3.11753 -0.00050 -0.00019 -0.00184 -0.00212 -3.11965 D21 -2.02833 0.00044 0.01678 0.00987 0.02718 -2.00115 D22 -1.71615 0.00037 0.01845 0.00980 0.02697 -1.68918 D23 -2.91703 0.00030 -0.01325 -0.00948 -0.02322 -2.94025 D24 -0.77515 -0.00004 -0.04414 -0.01462 -0.05764 -0.83279 D25 1.30565 0.00028 -0.00542 -0.00879 -0.01501 1.29063 D26 -2.83566 -0.00006 -0.03631 -0.01393 -0.04944 -2.88510 D27 -0.66658 0.00015 -0.01734 -0.01396 -0.03195 -0.69853 D28 1.47530 -0.00020 -0.04823 -0.01911 -0.06638 1.40892 D29 0.54745 0.00036 0.03745 0.01160 0.04946 0.59691 D30 -1.83431 -0.00088 0.02411 -0.00164 0.02161 -1.81270 D31 1.27703 -0.00054 0.01801 0.00271 0.01953 1.29656 D32 -2.10296 -0.00013 0.06272 0.02141 0.08404 -2.01892 D33 0.97176 0.00020 0.05860 0.01901 0.07738 1.04915 D34 -3.11484 -0.00020 0.00170 -0.00083 0.00104 -3.11380 D35 -0.04012 0.00013 -0.00242 -0.00323 -0.00562 -0.04573 D36 -0.00532 0.00016 -0.00471 0.00359 -0.00109 -0.00641 D37 3.06940 0.00049 -0.00883 0.00119 -0.00775 3.06165 D38 -1.57799 -0.00056 -0.05416 -0.01933 -0.07318 -1.65117 D39 2.60716 -0.00048 -0.05677 -0.01893 -0.07570 2.53147 D40 0.53888 -0.00021 -0.06125 -0.01852 -0.07968 0.45920 D41 1.49921 -0.00025 -0.05823 -0.02159 -0.07962 1.41959 D42 -0.59883 -0.00018 -0.06083 -0.02120 -0.08213 -0.68096 D43 -2.66711 0.00010 -0.06531 -0.02078 -0.08612 -2.75323 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.224096 0.001800 NO RMS Displacement 0.045817 0.001200 NO Predicted change in Energy=-6.810412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168154 0.786083 2.385824 2 1 0 -0.042530 1.817261 2.646684 3 1 0 1.174442 0.565244 2.728426 4 6 0 -0.803678 -0.134355 3.076456 5 1 0 -0.521479 -1.173922 3.091567 6 6 0 -1.934677 0.238256 3.636180 7 1 0 -2.586810 -0.463215 4.120050 8 1 0 -2.257318 1.262765 3.622575 9 6 0 -2.263973 0.868896 0.059942 10 1 0 -2.442938 -0.180068 0.206132 11 1 0 -3.105466 1.456057 -0.255876 12 6 0 -1.085545 1.404977 0.293240 13 1 0 -0.941699 2.463651 0.162654 14 6 0 0.096444 0.641307 0.831826 15 1 0 1.015715 1.020225 0.398008 16 1 0 0.017376 -0.407399 0.570703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084327 0.000000 3 H 1.085708 1.747928 0.000000 4 C 1.506199 2.138425 2.126858 0.000000 5 H 2.194375 3.061779 2.456159 1.077295 0.000000 6 C 2.507070 2.655669 3.255389 1.315784 2.070743 7 H 3.486848 3.720853 4.140214 2.092080 2.414224 8 H 2.763999 2.482965 3.614279 2.088841 3.038511 9 C 3.366278 3.539130 4.362994 3.498333 4.049709 10 H 3.535860 3.963279 4.472460 3.305756 3.606312 11 H 4.259582 4.235198 5.293130 4.351101 4.979875 12 C 2.516684 2.607021 3.426780 3.193005 3.847014 13 H 2.998082 2.719693 3.829515 3.906268 4.689035 14 C 1.562374 2.167000 2.182878 2.539732 2.963666 15 H 2.173614 2.609922 2.379717 3.437635 3.799014 16 H 2.177567 3.043419 2.634503 2.650940 2.689363 6 7 8 9 10 6 C 0.000000 7 H 1.073066 0.000000 8 H 1.074198 1.826213 0.000000 9 C 3.646316 4.285233 3.584345 0.000000 10 H 3.492643 3.926783 3.713260 1.074116 0.000000 11 H 4.242863 4.806386 3.974808 1.073597 1.824638 12 C 3.641086 4.515353 3.532385 1.315486 2.088653 13 H 4.243084 5.189790 3.891533 2.074175 3.040536 14 C 3.486015 4.385458 3.703334 2.493827 2.741279 15 H 4.449949 5.388171 4.601021 3.300537 3.666033 16 H 3.691142 4.402587 4.156633 2.663524 2.497547 11 12 13 14 15 11 H 0.000000 12 C 2.093852 0.000000 13 H 2.423283 1.076353 0.000000 14 C 3.478382 1.506773 2.201469 0.000000 15 H 4.195431 2.138762 2.443427 1.084821 0.000000 16 H 3.729323 2.139656 3.054383 1.083616 1.750604 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 -0.655790 -1.116600 0.298396 2 1 0 -0.594591 -0.948063 1.367796 3 1 0 -1.101037 -2.095713 0.150560 4 6 0 -1.530753 -0.072217 -0.343740 5 1 0 -1.861897 -0.300525 -1.343130 6 6 0 -1.896964 1.060169 0.217401 7 1 0 -2.527938 1.766063 -0.287630 8 1 0 -1.569463 1.329659 1.204326 9 6 0 1.720679 1.212080 -0.212948 10 1 0 1.286229 1.449745 -1.166097 11 1 0 2.237804 2.009262 0.286744 12 6 0 1.590271 0.018406 0.324304 13 1 0 2.014508 -0.184076 1.292581 14 6 0 0.790872 -1.100595 -0.291456 15 1 0 1.266150 -2.054691 -0.089843 16 1 0 0.740337 -0.979114 -1.367054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1233157 2.6186588 1.9491069 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 221.5460141256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000762 0.005303 0.005662 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723432. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689856264 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 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 0.000157830 0.002570928 -0.000595188 2 1 0.000190357 -0.000143897 0.000652180 3 1 0.000219211 -0.000929551 -0.001331455 4 6 0.000261499 -0.001343757 0.001403987 5 1 0.000009775 0.000119138 -0.000207062 6 6 0.000172821 0.001258125 -0.000869486 7 1 -0.000461387 -0.000313672 -0.000482200 8 1 0.000180560 -0.000063052 0.001188260 9 6 -0.001422275 0.000112697 0.000126909 10 1 -0.000076164 0.000172097 -0.000805036 11 1 0.000542786 0.000015665 -0.001366099 12 6 -0.001631945 -0.000671711 0.001065949 13 1 0.000129168 0.000000500 -0.000120171 14 6 0.001570224 -0.000784952 0.001247728 15 1 -0.000254076 0.000391518 -0.000097871 16 1 0.000411617 -0.000390077 0.000189557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570928 RMS 0.000826905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286667 RMS 0.000459903 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -3.98D-04 DEPred=-6.81D-05 R= 5.84D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D+00 1.3585D+00 Trust test= 5.84D+00 RLast= 4.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00334 0.01714 0.02050 0.02085 Eigenvalues --- 0.02361 0.02533 0.02961 0.04007 0.04188 Eigenvalues --- 0.04730 0.05406 0.06313 0.06782 0.07260 Eigenvalues --- 0.07662 0.08773 0.09684 0.10118 0.10825 Eigenvalues --- 0.11765 0.12458 0.13688 0.13913 0.16021 Eigenvalues --- 0.16516 0.19362 0.21027 0.31995 0.33353 Eigenvalues --- 0.35627 0.36954 0.37219 0.37231 0.37249 Eigenvalues --- 0.37327 0.37432 0.37936 0.39105 0.41673 Eigenvalues --- 0.46039 0.72427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.26403464D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.77283 0.00000 0.00070 0.00278 0.22369 Iteration 1 RMS(Cart)= 0.07153755 RMS(Int)= 0.02354268 Iteration 2 RMS(Cart)= 0.01598254 RMS(Int)= 0.00100573 Iteration 3 RMS(Cart)= 0.00020637 RMS(Int)= 0.00098461 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00098461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04908 -0.00002 -0.00064 0.00349 0.00284 2.05193 R2 2.05169 -0.00003 -0.00012 0.00087 0.00075 2.05244 R3 2.84630 0.00095 0.00181 -0.00466 -0.00350 2.84280 R4 2.95246 -0.00069 -0.00052 -0.01065 -0.01080 2.94166 R5 4.11501 -0.00022 -0.00300 -0.00850 -0.01183 4.10317 R6 2.03579 -0.00012 -0.00022 0.00030 0.00009 2.03588 R7 2.48647 0.00055 0.00022 -0.00049 -0.00058 2.48590 R8 2.02780 0.00045 0.00048 -0.00047 -0.00067 2.02713 R9 2.02994 -0.00013 -0.00030 0.00030 0.00000 2.02994 R10 6.89054 0.00028 -0.05600 0.14811 0.09198 6.98252 R11 6.60014 0.00084 -0.14744 0.55628 0.40722 7.00735 R12 7.42055 -0.00015 -0.15668 0.51773 0.36249 7.78303 R13 2.02979 -0.00044 -0.00072 0.00093 0.00168 2.03146 R14 2.02880 -0.00002 0.00015 -0.00082 -0.00067 2.02814 R15 2.48591 -0.00001 0.00076 -0.00314 -0.00175 2.48416 R16 2.03401 0.00003 0.00004 0.00069 0.00073 2.03474 R17 2.84739 0.00129 0.00383 -0.00991 -0.00590 2.84149 R18 2.05001 -0.00004 -0.00021 0.00163 0.00142 2.05143 R19 2.04774 0.00018 0.00032 -0.00034 0.00013 2.04787 A1 1.87298 0.00018 0.00231 -0.00657 -0.00458 1.86840 A2 1.92354 -0.00016 0.00146 -0.00217 -0.00085 1.92268 A3 1.89493 0.00059 0.00340 0.00315 0.00787 1.90280 A4 2.35787 0.00068 0.00451 0.01837 0.02250 2.38037 A5 1.90607 0.00077 -0.00003 0.00430 0.00578 1.91186 A6 1.91512 -0.00060 -0.00427 0.00577 0.00172 1.91684 A7 1.78823 -0.00082 -0.00605 -0.03041 -0.03647 1.75176 A8 1.94962 -0.00076 -0.00276 -0.00455 -0.00973 1.93989 A9 1.57340 -0.00055 -0.00332 0.01999 0.01606 1.58945 A10 2.01209 0.00021 -0.00062 0.00330 0.00346 2.01555 A11 2.18537 -0.00071 -0.00061 0.00035 -0.00168 2.18369 A12 2.08572 0.00049 0.00102 -0.00362 -0.00180 2.08392 A13 2.12831 -0.00019 -0.00106 -0.00027 -0.00208 2.12623 A14 2.12101 0.00039 0.00109 0.00244 0.00299 2.12401 A15 1.27593 0.00063 0.01614 -0.03670 -0.02155 1.25438 A16 1.23809 0.00059 0.02683 -0.07865 -0.05246 1.18563 A17 2.03381 -0.00019 -0.00001 -0.00213 -0.00087 2.03294 A18 2.09490 -0.00080 -0.00315 -0.03898 -0.04255 2.05235 A19 1.36484 0.00052 -0.01098 0.07616 0.06642 1.43127 A20 1.62891 0.00047 -0.01579 0.09286 0.07531 1.70423 A21 2.04192 0.00089 0.03154 -0.07290 -0.04298 1.99894 A22 1.38538 -0.00082 0.02094 -0.12127 -0.10159 1.28378 A23 2.03035 0.00022 0.00133 0.00379 0.00407 2.03442 A24 2.12127 -0.00033 0.00165 0.00013 0.00355 2.12482 A25 2.13109 0.00012 -0.00289 -0.00373 -0.00732 2.12378 A26 1.78460 -0.00015 0.05513 -0.22905 -0.17351 1.61109 A27 2.09327 -0.00050 -0.00241 -0.00291 -0.00408 2.08919 A28 2.16467 0.00120 0.00519 0.00581 0.00865 2.17331 A29 2.02309 -0.00068 -0.00233 -0.00272 -0.00378 2.01931 A30 1.92257 0.00034 0.00755 -0.00915 -0.00026 1.92232 A31 1.90339 -0.00022 -0.00119 0.00468 0.00309 1.90648 A32 1.92279 -0.00013 -0.00465 0.00302 -0.00127 1.92152 A33 1.92530 -0.00002 0.00060 -0.00092 -0.00080 1.92450 A34 1.87916 -0.00016 -0.00059 0.00187 0.00103 1.88019 D1 -2.87099 -0.00001 0.00891 -0.00045 0.00761 -2.86338 D2 0.27525 0.00018 0.01857 -0.00721 0.01091 0.28615 D3 -0.81757 0.00058 0.01258 -0.00714 0.00498 -0.81258 D4 2.32867 0.00077 0.02224 -0.01390 0.00828 2.33695 D5 1.30410 -0.00015 0.00547 0.00008 0.00470 1.30880 D6 -1.83285 0.00005 0.01513 -0.00669 0.00800 -1.82485 D7 0.98464 -0.00042 0.00498 -0.03191 -0.02749 0.95715 D8 -2.15231 -0.00023 0.01464 -0.03867 -0.02419 -2.17650 D9 -0.73833 -0.00010 0.00210 -0.08852 -0.08724 -0.82557 D10 1.37387 -0.00019 0.00030 -0.08752 -0.08700 1.28687 D11 -2.78039 -0.00032 -0.00018 -0.08566 -0.08724 -2.86763 D12 -0.66819 -0.00041 -0.00199 -0.08466 -0.08700 -0.75519 D13 1.38636 -0.00038 0.00444 -0.09203 -0.08928 1.29708 D14 -2.78463 -0.00047 0.00263 -0.09103 -0.08903 -2.87366 D15 -3.13563 -0.00030 -0.00899 0.00700 -0.00278 -3.13842 D16 0.01712 -0.00067 -0.01239 0.00336 -0.00984 0.00728 D17 1.13562 0.00029 -0.01433 0.07300 0.05894 1.19456 D18 1.44759 0.00014 -0.01446 0.06594 0.04875 1.49634 D19 0.01078 -0.00010 0.00109 -0.00004 0.00062 0.01140 D20 -3.11965 -0.00046 -0.00231 -0.00368 -0.00644 -3.12609 D21 -2.00115 0.00049 -0.00425 0.06596 0.06234 -1.93881 D22 -1.68918 0.00034 -0.00438 0.05890 0.05216 -1.63702 D23 -2.94025 0.00022 0.00932 -0.04985 -0.04015 -2.98040 D24 -0.83279 0.00004 0.02591 -0.11858 -0.09063 -0.92342 D25 1.29063 0.00010 0.00244 -0.03302 -0.03096 1.25967 D26 -2.88510 -0.00008 0.01903 -0.10174 -0.08144 -2.96654 D27 -0.69853 0.00007 0.00812 -0.07055 -0.06222 -0.76075 D28 1.40892 -0.00011 0.02471 -0.13927 -0.11269 1.29623 D29 0.59691 0.00030 -0.02065 0.09663 0.07864 0.67556 D30 -1.81270 -0.00095 -0.01987 0.00961 -0.01090 -1.82361 D31 1.29656 -0.00052 -0.01409 0.01635 0.00182 1.29838 D32 -2.01892 -0.00028 -0.04568 0.16340 0.11775 -1.90117 D33 1.04915 0.00001 -0.03400 0.16641 0.13252 1.18166 D34 -3.11380 -0.00017 -0.00115 -0.00392 -0.00493 -3.11872 D35 -0.04573 0.00012 0.01053 -0.00091 0.00984 -0.03589 D36 -0.00641 0.00028 0.00498 0.00336 0.00867 0.00226 D37 3.06165 0.00057 0.01666 0.00636 0.02344 3.08509 D38 -1.65117 -0.00043 0.03656 -0.16982 -0.13286 -1.78403 D39 2.53147 -0.00028 0.03627 -0.17171 -0.13573 2.39574 D40 0.45920 0.00001 0.03949 -0.17533 -0.13571 0.32349 D41 1.41959 -0.00015 0.04780 -0.16694 -0.11867 1.30092 D42 -0.68096 0.00000 0.04751 -0.16883 -0.12153 -0.80250 D43 -2.75323 0.00029 0.05074 -0.17246 -0.12151 -2.87474 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.371962 0.001800 NO RMS Displacement 0.081278 0.001200 NO Predicted change in Energy=-3.974653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196917 0.764491 2.390790 2 1 0 0.048067 1.799384 2.683829 3 1 0 1.196368 0.483709 2.709987 4 6 0 -0.814706 -0.117466 3.070369 5 1 0 -0.591426 -1.171373 3.061033 6 6 0 -1.919697 0.303454 3.646830 7 1 0 -2.604322 -0.373599 4.119694 8 1 0 -2.185578 1.344065 3.665315 9 6 0 -2.258266 0.812149 0.002718 10 1 0 -2.372177 -0.256782 0.009298 11 1 0 -3.117822 1.384623 -0.289323 12 6 0 -1.131500 1.389782 0.355999 13 1 0 -1.060306 2.464164 0.357454 14 6 0 0.087050 0.654925 0.841883 15 1 0 0.980435 1.074035 0.389470 16 1 0 0.032979 -0.389800 0.559043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085832 0.000000 3 H 1.086106 1.746505 0.000000 4 C 1.504346 2.137313 2.129719 0.000000 5 H 2.195058 3.062129 2.461450 1.077340 0.000000 6 C 2.504046 2.652786 3.258838 1.315479 2.069438 7 H 3.483002 3.717356 4.143368 2.090314 2.410178 8 H 2.763440 2.481895 3.618069 2.090293 3.038734 9 C 3.425359 3.671806 4.401326 3.515470 4.008242 10 H 3.648939 4.151930 4.536140 3.437337 3.649745 11 H 4.307559 4.362856 5.331016 4.341445 4.913316 12 C 2.509195 2.641580 3.432375 3.120891 3.764094 13 H 2.933250 2.661286 3.814340 3.753005 4.554813 14 C 1.556660 2.168888 2.179384 2.525055 2.953019 15 H 2.171406 2.580606 2.404145 3.439394 3.827513 16 H 2.171305 3.050816 2.596739 2.664488 2.694567 6 7 8 9 10 6 C 0.000000 7 H 1.072713 0.000000 8 H 1.074200 1.825425 0.000000 9 C 3.694990 4.298284 3.701734 0.000000 10 H 3.708132 4.118604 3.995497 1.075004 0.000000 11 H 4.254142 4.774354 4.063235 1.073243 1.827394 12 C 3.554002 4.409549 3.473434 1.314561 2.090612 13 H 4.028302 4.958966 3.669169 2.071256 3.040686 14 C 3.466741 4.364103 3.689380 2.495881 2.751765 15 H 4.428878 5.372216 4.563740 3.272208 3.627067 16 H 3.718598 4.431011 4.192518 2.646503 2.470767 11 12 13 14 15 11 H 0.000000 12 C 2.088526 0.000000 13 H 2.411867 1.076739 0.000000 14 C 3.476103 1.503650 2.196462 0.000000 15 H 4.165686 2.135670 2.469435 1.085573 0.000000 16 H 3.714276 2.136388 3.062846 1.083685 1.751925 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 -0.711133 -1.123777 0.254526 2 1 0 -0.711958 -1.017987 1.335193 3 1 0 -1.176012 -2.078788 0.027662 4 6 0 -1.507656 -0.014080 -0.375696 5 1 0 -1.791019 -0.172525 -1.402956 6 6 0 -1.859100 1.101449 0.226440 7 1 0 -2.431413 1.858280 -0.273937 8 1 0 -1.584364 1.303774 1.245013 9 6 0 1.807361 1.146888 -0.229579 10 1 0 1.533457 1.326195 -1.253522 11 1 0 2.309880 1.946712 0.279937 12 6 0 1.521521 0.015018 0.374769 13 1 0 1.792741 -0.121520 1.407806 14 6 0 0.759879 -1.118410 -0.254677 15 1 0 1.227862 -2.065824 -0.005949 16 1 0 0.765595 -1.020848 -1.333946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0972764 2.6252806 1.9623017 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 221.7792161858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.000403 0.010620 0.015740 Ang= -2.18 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690411575 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0017 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 0.000746956 0.003236400 0.000889729 2 1 -0.000155721 -0.000706412 -0.000332002 3 1 -0.000117314 -0.001106612 -0.001457655 4 6 -0.000119316 -0.001969428 0.003182201 5 1 0.000156472 0.000227111 -0.000444238 6 6 0.000615494 0.000786119 0.000039274 7 1 -0.000846974 -0.000327375 -0.000442300 8 1 0.000149714 -0.000073937 0.000770059 9 6 -0.001373525 -0.000224861 -0.000613923 10 1 -0.000105012 0.000828022 -0.000483616 11 1 -0.000246911 -0.000382004 -0.000864974 12 6 -0.001095931 0.000547614 -0.000622383 13 1 0.000395200 0.000001458 -0.000249761 14 6 0.001787291 -0.000696996 0.000546490 15 1 -0.000185907 0.000320239 0.000220655 16 1 0.000395483 -0.000459337 -0.000137555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236400 RMS 0.000953175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927491 RMS 0.000472269 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -5.55D-04 DEPred=-3.97D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 5.0454D+00 2.3181D+00 Trust test= 1.40D+00 RLast= 7.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00376 0.01474 0.02028 0.02118 Eigenvalues --- 0.02376 0.02423 0.03067 0.03887 0.04195 Eigenvalues --- 0.04766 0.05558 0.06463 0.06726 0.07360 Eigenvalues --- 0.07619 0.08821 0.09414 0.10055 0.10610 Eigenvalues --- 0.12263 0.12595 0.13471 0.13868 0.16029 Eigenvalues --- 0.16590 0.19082 0.21026 0.31819 0.33814 Eigenvalues --- 0.35435 0.36927 0.37219 0.37230 0.37249 Eigenvalues --- 0.37324 0.37441 0.37989 0.39191 0.41460 Eigenvalues --- 0.46017 0.71706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.38629887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94218 -1.97005 -0.32596 3.18250 -1.82867 Iteration 1 RMS(Cart)= 0.03251031 RMS(Int)= 0.00956882 Iteration 2 RMS(Cart)= 0.00580030 RMS(Int)= 0.00262970 Iteration 3 RMS(Cart)= 0.00003136 RMS(Int)= 0.00262956 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00262956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05193 -0.00074 -0.00141 0.00023 -0.00118 2.05074 R2 2.05244 -0.00025 -0.00032 -0.00010 -0.00042 2.05202 R3 2.84280 0.00169 0.00335 0.00200 0.00543 2.84824 R4 2.94166 0.00033 -0.00274 -0.00145 -0.00517 2.93649 R5 4.10317 0.00008 -0.01027 0.00983 -0.00066 4.10252 R6 2.03588 -0.00019 -0.00069 0.00014 -0.00055 2.03532 R7 2.48590 0.00020 0.00061 -0.00228 -0.00280 2.48309 R8 2.02713 0.00060 0.00056 0.00034 0.00167 2.02880 R9 2.02994 -0.00010 -0.00021 0.00031 0.00010 2.03004 R10 6.98252 0.00135 0.06013 0.13272 0.19618 7.17870 R11 7.00735 0.00071 0.09277 0.17254 0.26685 7.27420 R12 7.78303 -0.00007 0.08714 0.18628 0.27012 8.05315 R13 2.03146 -0.00083 -0.00027 -0.00124 -0.00415 2.02731 R14 2.02814 0.00023 0.00042 0.00004 0.00046 2.02859 R15 2.48416 0.00090 -0.00144 0.00273 0.00080 2.48496 R16 2.03474 0.00003 0.00036 0.00019 0.00056 2.03530 R17 2.84149 0.00193 0.00554 0.00000 0.00618 2.84766 R18 2.05143 -0.00012 0.00016 0.00015 0.00032 2.05175 R19 2.04787 0.00024 0.00274 -0.00166 0.00160 2.04947 A1 1.86840 0.00051 0.00467 0.00093 0.00603 1.87443 A2 1.92268 0.00008 0.00103 0.00070 0.00215 1.92483 A3 1.90280 0.00004 0.00521 0.00204 0.00525 1.90805 A4 2.38037 0.00017 0.00911 -0.00163 0.00737 2.38774 A5 1.91186 0.00038 0.00155 -0.00391 -0.00534 1.90651 A6 1.91684 -0.00063 -0.00570 -0.00321 -0.00923 1.90761 A7 1.75176 -0.00083 -0.01688 -0.00042 -0.01762 1.73414 A8 1.93989 -0.00036 -0.00625 0.00336 0.00123 1.94112 A9 1.58945 -0.00029 -0.00118 0.00323 0.00416 1.59362 A10 2.01555 -0.00016 -0.00151 0.00000 -0.00190 2.01365 A11 2.18369 -0.00049 -0.00276 0.00223 0.00012 2.18381 A12 2.08392 0.00065 0.00438 -0.00223 0.00166 2.08558 A13 2.12623 -0.00019 -0.00015 0.00085 0.00064 2.12687 A14 2.12401 0.00035 -0.00035 0.00100 0.00063 2.12463 A15 1.25438 0.00066 -0.00292 -0.01760 -0.01858 1.23580 A16 1.18563 0.00069 -0.00041 -0.01893 -0.01923 1.16640 A17 2.03294 -0.00016 0.00056 -0.00186 -0.00126 2.03168 A18 2.05235 -0.00074 -0.01038 0.00491 -0.00292 2.04943 A19 1.43127 0.00025 0.01645 0.01190 0.02540 1.45667 A20 1.70423 0.00009 0.00625 0.00657 0.01731 1.72153 A21 1.99894 0.00061 0.02239 0.01083 0.03696 2.03590 A22 1.28378 -0.00017 -0.02637 -0.02963 -0.05262 1.23116 A23 2.03442 -0.00019 -0.00591 0.00395 -0.00880 2.02562 A24 2.12482 -0.00010 0.00615 -0.00421 0.00042 2.12523 A25 2.12378 0.00030 0.00026 0.00035 0.00855 2.13233 A26 1.61109 0.00045 -0.01306 -0.02200 -0.03717 1.57392 A27 2.08919 -0.00001 -0.00271 -0.00008 -0.00540 2.08379 A28 2.17331 0.00060 0.00917 0.00222 0.01589 2.18920 A29 2.01931 -0.00059 -0.00521 -0.00166 -0.00947 2.00984 A30 1.92232 0.00028 0.01042 0.00054 0.01220 1.93452 A31 1.90648 -0.00010 -0.00147 -0.00006 -0.00211 1.90437 A32 1.92152 -0.00011 -0.00587 -0.00499 -0.01271 1.90881 A33 1.92450 0.00021 0.00212 -0.00225 0.00004 1.92454 A34 1.88019 -0.00003 0.00167 -0.00209 0.00029 1.88049 D1 -2.86338 -0.00034 -0.00482 -0.01424 -0.01721 -2.88059 D2 0.28615 0.00006 0.00593 -0.01403 -0.00712 0.27903 D3 -0.81258 0.00055 0.00236 -0.01502 -0.01180 -0.82439 D4 2.33695 0.00096 0.01310 -0.01481 -0.00171 2.33523 D5 1.30880 -0.00021 -0.00800 -0.01949 -0.02611 1.28269 D6 -1.82485 0.00019 0.00275 -0.01928 -0.01603 -1.84088 D7 0.95715 -0.00040 -0.01578 -0.01464 -0.02951 0.92764 D8 -2.17650 0.00000 -0.00503 -0.01443 -0.01943 -2.19593 D9 -0.82557 0.00000 -0.01548 0.00633 -0.00746 -0.83303 D10 1.28687 -0.00001 -0.01716 0.00047 -0.01691 1.26997 D11 -2.86763 -0.00028 -0.02096 0.00585 -0.01248 -2.88011 D12 -0.75519 -0.00029 -0.02264 -0.00001 -0.02193 -0.77712 D13 1.29708 -0.00010 -0.01467 0.01072 -0.00044 1.29665 D14 -2.87366 -0.00012 -0.01635 0.00486 -0.00988 -2.88355 D15 -3.13842 -0.00054 -0.00900 -0.00109 -0.00742 3.13735 D16 0.00728 -0.00069 -0.01512 0.00158 -0.01236 -0.00508 D17 1.19456 -0.00004 0.00473 0.00266 0.00606 1.20061 D18 1.49634 -0.00029 -0.00633 -0.00295 -0.00331 1.49304 D19 0.01140 -0.00012 0.00221 -0.00088 0.00307 0.01448 D20 -3.12609 -0.00027 -0.00392 0.00179 -0.00187 -3.12796 D21 -1.93881 0.00038 0.01594 0.00286 0.01654 -1.92226 D22 -1.63702 0.00014 0.00487 -0.00274 0.00718 -1.62984 D23 -2.98040 -0.00014 -0.00611 0.00332 0.00088 -2.97952 D24 -0.92342 0.00007 -0.00015 -0.00797 -0.01343 -0.93685 D25 1.25967 -0.00027 -0.00852 0.01024 0.00748 1.26715 D26 -2.96654 -0.00007 -0.00257 -0.00105 -0.00683 -2.97336 D27 -0.76075 -0.00015 -0.01400 0.00577 -0.00390 -0.76465 D28 1.29623 0.00006 -0.00805 -0.00552 -0.01821 1.27802 D29 0.67556 0.00025 -0.00085 0.00167 0.00251 0.67807 D30 -1.82361 -0.00045 -0.04452 -0.02705 -0.06432 -1.88792 D31 1.29838 -0.00022 -0.02686 -0.02196 -0.04076 1.25762 D32 -1.90117 -0.00037 -0.00810 0.00569 -0.00195 -1.90312 D33 1.18166 -0.00042 0.00870 0.01597 0.02643 1.20810 D34 -3.11872 0.00000 -0.00911 -0.00327 -0.01276 -3.13149 D35 -0.03589 -0.00005 0.00769 0.00700 0.01562 -0.02027 D36 0.00226 0.00023 0.00956 0.00211 0.01204 0.01430 D37 3.08509 0.00018 0.02636 0.01238 0.04042 3.12551 D38 -1.78403 0.00022 -0.01833 -0.03937 -0.05961 -1.84364 D39 2.39574 0.00023 -0.01950 -0.03645 -0.05655 2.33919 D40 0.32349 0.00019 -0.01909 -0.02938 -0.04911 0.27438 D41 1.30092 0.00018 -0.00210 -0.02943 -0.03221 1.26871 D42 -0.80250 0.00019 -0.00326 -0.02651 -0.02915 -0.83164 D43 -2.87474 0.00016 -0.00285 -0.01944 -0.02171 -2.89645 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.181722 0.001800 NO RMS Displacement 0.036831 0.001200 NO Predicted change in Energy=-9.679362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195812 0.765977 2.398459 2 1 0 0.056775 1.800596 2.694952 3 1 0 1.196784 0.473262 2.700964 4 6 0 -0.810428 -0.116106 3.092091 5 1 0 -0.597866 -1.171518 3.061189 6 6 0 -1.900120 0.307066 3.692159 7 1 0 -2.584407 -0.369790 4.167786 8 1 0 -2.153538 1.350178 3.733580 9 6 0 -2.261068 0.813695 -0.055369 10 1 0 -2.372233 -0.252873 -0.086865 11 1 0 -3.107535 1.385984 -0.384537 12 6 0 -1.149790 1.381991 0.358493 13 1 0 -1.083107 2.456673 0.383259 14 6 0 0.072487 0.652790 0.853577 15 1 0 0.958029 1.081016 0.393936 16 1 0 0.026223 -0.393181 0.570714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.085881 1.749707 0.000000 4 C 1.507221 2.140913 2.128201 0.000000 5 H 2.196138 3.065313 2.460860 1.077047 0.000000 6 C 2.505431 2.656029 3.255903 1.313995 2.068864 7 H 3.485700 3.722319 4.142428 2.090090 2.411155 8 H 2.764648 2.483366 3.613853 2.089364 3.038284 9 C 3.472723 3.729697 4.435089 3.588230 4.052190 10 H 3.716147 4.225556 4.586627 3.544532 3.728610 11 H 4.363666 4.434864 5.374063 4.429438 4.971145 12 C 2.520235 2.662719 3.437932 3.135606 3.758936 13 H 2.924913 2.659641 3.808357 3.745841 4.535475 14 C 1.553924 2.169877 2.170049 2.526200 2.941262 15 H 2.167565 2.573855 2.397655 3.441015 3.822167 16 H 2.170958 3.053846 2.580485 2.670973 2.682864 6 7 8 9 10 6 C 0.000000 7 H 1.073594 0.000000 8 H 1.074252 1.825506 0.000000 9 C 3.798805 4.397752 3.828252 0.000000 10 H 3.849343 4.261543 4.148904 1.072808 0.000000 11 H 4.386498 4.907143 4.227326 1.073486 1.820750 12 C 3.582148 4.431431 3.521326 1.314983 2.089376 13 H 4.029533 4.956354 3.687114 2.068663 3.037187 14 C 3.473938 4.369066 3.706204 2.509493 2.771518 15 H 4.432413 5.375466 4.572474 3.261276 3.619540 16 H 3.734241 4.444644 4.218338 2.660870 2.490921 11 12 13 14 15 11 H 0.000000 12 C 2.094009 0.000000 13 H 2.415409 1.077034 0.000000 14 C 3.490421 1.506919 2.193306 0.000000 15 H 4.150643 2.129494 2.461459 1.085740 0.000000 16 H 3.728052 2.139925 3.063889 1.084531 1.752932 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 -0.736018 -1.112091 0.248694 2 1 0 -0.749995 -1.017129 1.329648 3 1 0 -1.201598 -2.061077 0.000099 4 6 0 -1.521830 0.007459 -0.384411 5 1 0 -1.776294 -0.136032 -1.421083 6 6 0 -1.884169 1.114632 0.223423 7 1 0 -2.441505 1.881460 -0.280517 8 1 0 -1.638763 1.300470 1.252625 9 6 0 1.888171 1.112726 -0.224196 10 1 0 1.664277 1.291696 -1.258004 11 1 0 2.433382 1.887146 0.281167 12 6 0 1.518484 0.006317 0.382739 13 1 0 1.755383 -0.129570 1.424571 14 6 0 0.736353 -1.116690 -0.248079 15 1 0 1.196027 -2.065557 0.011117 16 1 0 0.753136 -1.025526 -1.328641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1555947 2.5416784 1.9253918 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 221.0151951639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.89D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000441 0.003632 0.007775 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723164. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690760473 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0017 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 0.000142998 0.000831635 0.001691070 2 1 -0.000114459 -0.000432294 -0.000247500 3 1 0.000173699 -0.000243138 -0.000762826 4 6 0.001286095 -0.001300272 0.000328459 5 1 0.000247979 0.000067123 -0.000262398 6 6 -0.001088812 0.001092180 0.001634694 7 1 -0.000356219 0.000075653 -0.000644072 8 1 0.000010162 -0.000054066 0.000467152 9 6 0.000222223 -0.000885106 -0.001434414 10 1 0.000044716 -0.001220282 -0.000001165 11 1 0.000268420 0.000636279 0.000619975 12 6 -0.000682941 0.002116930 -0.000671937 13 1 0.000210308 0.000125826 0.000071884 14 6 -0.000849083 -0.000767325 -0.001133916 15 1 0.000139393 -0.000071369 0.000244856 16 1 0.000345522 0.000028225 0.000100138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116930 RMS 0.000755927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666918 RMS 0.000361751 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -3.49D-04 DEPred=-9.68D-05 R= 3.60D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D+00 1.3961D+00 Trust test= 3.60D+00 RLast= 4.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00042 0.00340 0.01448 0.02013 0.02071 Eigenvalues --- 0.02326 0.02409 0.02900 0.03716 0.04191 Eigenvalues --- 0.04349 0.05542 0.06250 0.06539 0.07372 Eigenvalues --- 0.07571 0.08512 0.09377 0.10235 0.10591 Eigenvalues --- 0.12251 0.12682 0.13471 0.13726 0.16043 Eigenvalues --- 0.16394 0.19658 0.21459 0.31661 0.33934 Eigenvalues --- 0.35318 0.36988 0.37218 0.37230 0.37259 Eigenvalues --- 0.37327 0.37396 0.37942 0.38371 0.42025 Eigenvalues --- 0.46421 0.70895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.72948479D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61217 -0.11290 -0.90481 1.29406 -0.88853 Iteration 1 RMS(Cart)= 0.06171087 RMS(Int)= 0.05531449 Iteration 2 RMS(Cart)= 0.02481893 RMS(Int)= 0.01988918 Iteration 3 RMS(Cart)= 0.01210483 RMS(Int)= 0.00423377 Iteration 4 RMS(Cart)= 0.00013834 RMS(Int)= 0.00423180 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00423180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05074 -0.00047 0.00121 -0.00193 -0.00072 2.05003 R2 2.05202 0.00001 0.00034 -0.00022 0.00012 2.05214 R3 2.84824 0.00022 -0.00003 0.00063 -0.00043 2.84781 R4 2.93649 0.00094 -0.00686 0.00701 0.00322 2.93971 R5 4.10252 0.00006 0.00038 0.00020 0.00238 4.10490 R6 2.03532 -0.00001 -0.00006 -0.00017 -0.00024 2.03509 R7 2.48309 0.00167 -0.00126 0.00353 0.00624 2.48933 R8 2.02880 -0.00008 0.00023 -0.00027 -0.00096 2.02784 R9 2.03004 -0.00004 0.00025 -0.00001 0.00024 2.03028 R10 7.17870 0.00094 0.20243 0.10598 0.30549 7.48419 R11 7.27420 0.00051 0.43979 0.16375 0.59786 7.87206 R12 8.05315 -0.00019 0.43346 0.16087 0.59845 8.65160 R13 2.02731 0.00101 -0.00088 0.00379 0.00854 2.03585 R14 2.02859 -0.00006 -0.00020 -0.00036 -0.00056 2.02804 R15 2.48496 -0.00002 -0.00214 0.00149 0.00275 2.48771 R16 2.03530 0.00014 0.00049 0.00069 0.00118 2.03648 R17 2.84766 0.00038 -0.00279 0.00058 -0.00404 2.84363 R18 2.05175 -0.00002 0.00099 -0.00007 0.00092 2.05267 R19 2.04947 -0.00012 -0.00007 0.00055 -0.00213 2.04734 A1 1.87443 0.00016 -0.00067 0.00380 0.00255 1.87698 A2 1.92483 0.00013 -0.00103 0.00053 -0.00275 1.92209 A3 1.90805 -0.00016 0.00377 -0.00263 0.00458 1.91263 A4 2.38774 -0.00006 0.00797 -0.00102 0.00831 2.39605 A5 1.90651 0.00023 -0.00030 0.00268 0.00777 1.91429 A6 1.90761 -0.00027 -0.00155 -0.00616 -0.00826 1.89935 A7 1.73414 -0.00041 -0.01796 -0.00798 -0.02701 1.70713 A8 1.94112 -0.00010 -0.00018 0.00178 -0.00375 1.93737 A9 1.59362 -0.00001 0.01235 0.00267 0.01339 1.60701 A10 2.01365 -0.00026 0.00063 -0.00117 -0.00066 2.01299 A11 2.18381 -0.00021 0.00088 -0.00405 -0.00342 2.18039 A12 2.08558 0.00046 -0.00141 0.00511 0.00396 2.08954 A13 2.12687 -0.00019 0.00049 0.00128 0.00004 2.12690 A14 2.12463 0.00028 0.00083 -0.00024 0.00256 2.12719 A15 1.23580 -0.00012 -0.03456 -0.01250 -0.04972 1.18609 A16 1.16640 -0.00024 -0.05604 -0.01819 -0.07195 1.09444 A17 2.03168 -0.00009 -0.00135 -0.00104 -0.00259 2.02909 A18 2.04943 -0.00031 -0.01460 -0.00708 -0.02283 2.02660 A19 1.45667 0.00031 0.04875 0.01758 0.06876 1.52543 A20 1.72153 0.00043 0.05138 0.01557 0.05884 1.78037 A21 2.03590 -0.00030 -0.02235 -0.00566 -0.03144 2.00446 A22 1.23116 0.00039 -0.08729 -0.02719 -0.11766 1.11350 A23 2.02562 0.00046 -0.00359 0.00434 0.00420 2.02982 A24 2.12523 0.00022 -0.00069 0.00157 0.00959 2.13482 A25 2.13233 -0.00068 0.00435 -0.00589 -0.01388 2.11844 A26 1.57392 0.00017 -0.13426 -0.03292 -0.16014 1.41378 A27 2.08379 0.00062 -0.00252 0.00654 0.00684 2.09063 A28 2.18920 -0.00082 0.00684 -0.00744 -0.00644 2.18276 A29 2.00984 0.00019 -0.00383 0.00097 -0.00015 2.00969 A30 1.93452 0.00028 -0.00041 0.00642 0.00731 1.94182 A31 1.90437 -0.00024 0.00088 -0.00693 -0.00798 1.89639 A32 1.90881 -0.00006 -0.00405 0.00053 0.00027 1.90907 A33 1.92454 0.00057 -0.00131 0.00397 -0.00015 1.92438 A34 1.88049 -0.00008 0.00033 0.00033 -0.00060 1.87988 D1 -2.88059 -0.00007 -0.01535 -0.01467 -0.03408 -2.91468 D2 0.27903 0.00015 -0.01663 -0.00783 -0.02737 0.25165 D3 -0.82439 0.00036 -0.01697 -0.00812 -0.02790 -0.85229 D4 2.33523 0.00057 -0.01825 -0.00128 -0.02119 2.31404 D5 1.28269 0.00011 -0.01929 -0.01290 -0.03549 1.24719 D6 -1.84088 0.00032 -0.02057 -0.00606 -0.02879 -1.86967 D7 0.92764 -0.00006 -0.03170 -0.01541 -0.05108 0.87656 D8 -2.19593 0.00015 -0.03298 -0.00857 -0.04437 -2.24029 D9 -0.83303 0.00018 -0.03704 0.00073 -0.04086 -0.87389 D10 1.26997 0.00013 -0.04170 0.00094 -0.04115 1.22882 D11 -2.88011 0.00023 -0.03754 0.00120 -0.04180 -2.92191 D12 -0.77712 0.00018 -0.04220 0.00141 -0.04208 -0.81920 D13 1.29665 0.00018 -0.03592 0.00079 -0.04369 1.25296 D14 -2.88355 0.00013 -0.04058 0.00099 -0.04397 -2.92752 D15 3.13735 -0.00040 0.00113 -0.01054 -0.01320 3.12416 D16 -0.00508 -0.00014 0.00137 -0.00881 -0.01032 -0.01540 D17 1.20061 0.00000 0.03725 0.00467 0.04019 1.24080 D18 1.49304 0.00012 0.02822 -0.00080 0.01712 1.51016 D19 0.01448 -0.00017 -0.00029 -0.00337 -0.00617 0.00831 D20 -3.12796 0.00009 -0.00005 -0.00164 -0.00329 -3.13125 D21 -1.92226 0.00023 0.03584 0.01184 0.04722 -1.87505 D22 -1.62984 0.00035 0.02680 0.00637 0.02415 -1.60569 D23 -2.97952 -0.00002 -0.02109 -0.00662 -0.03175 -3.01127 D24 -0.93685 -0.00060 -0.06448 -0.02289 -0.07937 -1.01623 D25 1.26715 0.00021 -0.00694 -0.00391 -0.01694 1.25021 D26 -2.97336 -0.00037 -0.05032 -0.02018 -0.06456 -3.03793 D27 -0.76465 0.00019 -0.02937 -0.01100 -0.04632 -0.81098 D28 1.27802 -0.00039 -0.07275 -0.02727 -0.09395 1.18407 D29 0.67807 0.00018 0.05020 0.01913 0.07255 0.75061 D30 -1.88792 0.00046 -0.02261 -0.00839 -0.04259 -1.93052 D31 1.25762 0.00023 -0.00998 -0.01053 -0.03129 1.22633 D32 -1.90312 -0.00002 0.08299 0.01693 0.09627 -1.80684 D33 1.20810 -0.00010 0.09638 0.01939 0.11020 1.31830 D34 -3.13149 0.00019 -0.00797 -0.00135 -0.01111 3.14059 D35 -0.02027 0.00011 0.00542 0.00110 0.00281 -0.01746 D36 0.01430 -0.00006 0.00533 -0.00365 0.00072 0.01501 D37 3.12551 -0.00014 0.01871 -0.00119 0.01464 3.14015 D38 -1.84364 0.00008 -0.11915 -0.03726 -0.15650 -2.00014 D39 2.33919 0.00023 -0.11743 -0.03305 -0.15137 2.18782 D40 0.27438 0.00002 -0.11453 -0.03615 -0.15070 0.12368 D41 1.26871 0.00001 -0.10624 -0.03480 -0.14304 1.12567 D42 -0.83164 0.00016 -0.10452 -0.03059 -0.13790 -0.96954 D43 -2.89645 -0.00005 -0.10161 -0.03369 -0.13723 -3.03369 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.473130 0.001800 NO RMS Displacement 0.084061 0.001200 NO Predicted change in Energy=-9.462524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202416 0.753728 2.405314 2 1 0 0.097660 1.788256 2.714551 3 1 0 1.202996 0.430637 2.676842 4 6 0 -0.816647 -0.103961 3.110235 5 1 0 -0.653834 -1.166084 3.038504 6 6 0 -1.867698 0.353281 3.759461 7 1 0 -2.572115 -0.304310 4.231570 8 1 0 -2.068719 1.405263 3.844416 9 6 0 -2.239360 0.782222 -0.160125 10 1 0 -2.279541 -0.279687 -0.337235 11 1 0 -3.095360 1.349125 -0.472573 12 6 0 -1.195805 1.364633 0.391958 13 1 0 -1.198808 2.430721 0.549425 14 6 0 0.043988 0.652453 0.861093 15 1 0 0.915817 1.099699 0.392295 16 1 0 0.011024 -0.390215 0.568658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084827 0.000000 3 H 1.085944 1.751091 0.000000 4 C 1.506995 2.138459 2.133678 0.000000 5 H 2.195398 3.065585 2.475507 1.076921 0.000000 6 C 2.505883 2.648325 3.256872 1.317298 2.074058 7 H 3.486069 3.715895 4.148348 2.092654 2.417822 8 H 2.766508 2.473151 3.607942 2.093911 3.043554 9 C 3.541830 3.838949 4.474573 3.674873 4.067065 10 H 3.840525 4.386441 4.660181 3.749132 3.850227 11 H 4.417245 4.532766 5.407245 4.487817 4.961350 12 C 2.526228 2.692015 3.441989 3.112805 3.701684 13 H 2.867064 2.604104 3.780860 3.623314 4.407893 14 C 1.555626 2.174450 2.165512 2.524182 2.921498 15 H 2.163534 2.556631 2.397763 3.440556 3.820995 16 H 2.172220 3.059101 2.557153 2.688233 2.672854 6 7 8 9 10 6 C 0.000000 7 H 1.073087 0.000000 8 H 1.074380 1.823715 0.000000 9 C 3.960464 4.536328 4.056310 0.000000 10 H 4.165715 4.578230 4.513281 1.077326 0.000000 11 H 4.517628 5.013641 4.437740 1.073191 1.826719 12 C 3.579713 4.407065 3.561333 1.316437 2.099999 13 H 3.881688 4.787960 3.558830 2.074551 3.049666 14 C 3.484908 4.372586 3.732354 2.504677 2.775548 15 H 4.432032 5.373727 4.573616 3.218867 3.556014 16 H 3.776719 4.482958 4.275472 2.640069 2.465675 11 12 13 14 15 11 H 0.000000 12 C 2.087095 0.000000 13 H 2.410652 1.077660 0.000000 14 C 3.481311 1.504784 2.191784 0.000000 15 H 4.110931 2.128177 2.503587 1.086226 0.000000 16 H 3.709325 2.137089 3.069487 1.083403 1.752027 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 -0.772504 -1.102702 0.224285 2 1 0 -0.835395 -1.029398 1.304804 3 1 0 -1.225020 -2.046013 -0.066694 4 6 0 -1.519802 0.037928 -0.417233 5 1 0 -1.699942 -0.065539 -1.473927 6 6 0 -1.924312 1.122745 0.211112 7 1 0 -2.440213 1.913563 -0.298759 8 1 0 -1.754624 1.266181 1.262266 9 6 0 2.010726 1.040298 -0.229302 10 1 0 1.956958 1.126811 -1.301802 11 1 0 2.538480 1.820613 0.284821 12 6 0 1.477514 0.028606 0.422748 13 1 0 1.556372 -0.017446 1.496532 14 6 0 0.720656 -1.106520 -0.212098 15 1 0 1.167779 -2.050043 0.087455 16 1 0 0.781937 -1.040856 -1.291771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2724362 2.4395347 1.8910490 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 220.3236259003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.52D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.004603 0.011553 0.009188 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723058. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691069865 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362449 -0.000296399 -0.000141625 2 1 0.000079683 0.000039291 -0.000675873 3 1 -0.000184536 -0.000256882 0.000077845 4 6 -0.002011076 0.000675288 0.002244921 5 1 -0.000257145 0.000040644 -0.000027821 6 6 0.002385112 -0.000926727 -0.000406303 7 1 -0.000276291 -0.000245486 -0.000211400 8 1 0.000312478 -0.000010671 0.000083329 9 6 0.001028966 0.000419157 -0.001751476 10 1 0.000549901 0.002230404 0.001198323 11 1 -0.000821141 -0.000470520 0.000265935 12 6 -0.001668161 -0.001094375 -0.001072390 13 1 -0.000391728 -0.000497420 -0.000297151 14 6 0.001221210 0.001033778 0.001013418 15 1 0.000169467 0.000062232 -0.000146995 16 1 0.000225711 -0.000702314 -0.000152738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385112 RMS 0.000904012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653243 RMS 0.000502859 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -3.09D-04 DEPred=-9.46D-05 R= 3.27D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 5.0454D+00 3.1092D+00 Trust test= 3.27D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00021 0.00333 0.01425 0.02008 0.02052 Eigenvalues --- 0.02294 0.02469 0.02937 0.03705 0.04081 Eigenvalues --- 0.04303 0.05639 0.06205 0.06534 0.07437 Eigenvalues --- 0.07791 0.08181 0.09443 0.10071 0.10817 Eigenvalues --- 0.12259 0.12678 0.13150 0.13659 0.16038 Eigenvalues --- 0.16603 0.19566 0.21082 0.31465 0.34102 Eigenvalues --- 0.35918 0.36969 0.37218 0.37234 0.37314 Eigenvalues --- 0.37367 0.37518 0.37982 0.38323 0.42948 Eigenvalues --- 0.46940 0.73021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.62084873D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07646 0.68409 -1.29406 1.75220 -1.21870 Iteration 1 RMS(Cart)= 0.04047988 RMS(Int)= 0.02665875 Iteration 2 RMS(Cart)= 0.01699888 RMS(Int)= 0.00433954 Iteration 3 RMS(Cart)= 0.00018592 RMS(Int)= 0.00433641 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00433641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 -0.00016 -0.00005 -0.00006 -0.00011 2.04992 R2 2.05214 -0.00007 -0.00017 0.00041 0.00024 2.05237 R3 2.84781 0.00034 0.00037 0.00220 0.00171 2.84951 R4 2.93971 0.00009 -0.00227 -0.00031 0.00061 2.94031 R5 4.10490 0.00007 -0.00072 0.00070 0.00141 4.10631 R6 2.03509 -0.00008 0.00001 -0.00023 -0.00022 2.03487 R7 2.48933 -0.00265 -0.00366 0.00178 0.00176 2.49109 R8 2.02784 0.00022 0.00072 -0.00009 -0.00005 2.02779 R9 2.03028 -0.00006 0.00036 -0.00021 0.00015 2.03043 R10 7.48419 0.00110 0.17738 0.06072 0.23600 7.72020 R11 7.87206 -0.00034 0.31620 0.07240 0.38248 8.25454 R12 8.65160 -0.00001 0.32268 0.07321 0.39974 9.05134 R13 2.03585 -0.00206 -0.00244 -0.00133 0.00194 2.03780 R14 2.02804 0.00033 0.00009 0.00035 0.00044 2.02848 R15 2.48771 -0.00159 0.00221 -0.00572 -0.00005 2.48765 R16 2.03648 -0.00053 0.00040 -0.00126 -0.00086 2.03562 R17 2.84363 0.00123 -0.00098 0.00364 0.00126 2.84489 R18 2.05267 0.00023 0.00058 0.00064 0.00121 2.05388 R19 2.04734 0.00062 0.00063 0.00106 -0.00064 2.04670 A1 1.87698 0.00013 0.00100 -0.00101 -0.00071 1.87628 A2 1.92209 0.00009 0.00041 -0.00023 -0.00172 1.92037 A3 1.91263 -0.00045 -0.00158 -0.00004 0.00206 1.91469 A4 2.39605 -0.00019 0.00145 0.00079 0.00340 2.39945 A5 1.91429 -0.00016 -0.00438 0.00106 0.00224 1.91653 A6 1.89935 -0.00001 -0.00110 -0.00154 -0.00292 1.89643 A7 1.70713 -0.00027 -0.00672 -0.00377 -0.01151 1.69562 A8 1.93737 0.00040 0.00544 0.00166 0.00098 1.93835 A9 1.60701 0.00037 0.00734 0.00375 0.00918 1.61619 A10 2.01299 0.00004 -0.00014 -0.00008 -0.00045 2.01254 A11 2.18039 0.00027 0.00118 -0.00164 -0.00030 2.18009 A12 2.08954 -0.00032 -0.00106 0.00174 0.00079 2.09033 A13 2.12690 -0.00024 0.00110 0.00041 0.00039 2.12730 A14 2.12719 0.00009 0.00006 -0.00187 -0.00030 2.12689 A15 1.18609 0.00014 -0.02579 -0.01048 -0.03933 1.14675 A16 1.09444 0.00011 -0.03788 -0.01349 -0.04910 1.04534 A17 2.02909 0.00015 -0.00116 0.00145 -0.00012 2.02896 A18 2.02660 -0.00010 -0.00042 -0.00313 -0.00472 2.02188 A19 1.52543 -0.00001 0.02844 0.00621 0.03748 1.56291 A20 1.78037 -0.00024 0.03085 0.00458 0.02692 1.80729 A21 2.00446 0.00012 -0.00667 -0.00829 -0.01823 1.98623 A22 1.11350 -0.00022 -0.05500 -0.01628 -0.07446 1.03904 A23 2.02982 0.00015 -0.00552 0.00425 0.00146 2.03128 A24 2.13482 -0.00059 -0.00218 -0.00277 0.00524 2.14006 A25 2.11844 0.00044 0.00759 -0.00124 -0.00662 2.11182 A26 1.41378 0.00060 -0.08022 -0.00825 -0.08153 1.33225 A27 2.09063 -0.00074 -0.00163 -0.00120 0.00001 2.09064 A28 2.18276 0.00056 0.00602 -0.00149 -0.00099 2.18177 A29 2.00969 0.00017 -0.00448 0.00273 0.00105 2.01074 A30 1.94182 0.00025 0.00181 0.00351 0.00708 1.94891 A31 1.89639 -0.00004 -0.00055 -0.00179 -0.00397 1.89242 A32 1.90907 0.00019 -0.00251 -0.00025 0.00068 1.90975 A33 1.92438 0.00003 0.00014 -0.00091 -0.00353 1.92085 A34 1.87988 -0.00011 0.00047 -0.00086 -0.00153 1.87836 D1 -2.91468 -0.00038 -0.01757 -0.00598 -0.02764 -2.94231 D2 0.25165 -0.00025 -0.01997 -0.00677 -0.02955 0.22210 D3 -0.85229 -0.00027 -0.01873 -0.00671 -0.02818 -0.88047 D4 2.31404 -0.00014 -0.02113 -0.00751 -0.03010 2.28394 D5 1.24719 -0.00014 -0.01944 -0.00688 -0.02973 1.21746 D6 -1.86967 -0.00001 -0.02184 -0.00767 -0.03165 -1.90131 D7 0.87656 -0.00044 -0.02367 -0.00926 -0.03685 0.83971 D8 -2.24029 -0.00031 -0.02607 -0.01005 -0.03877 -2.27906 D9 -0.87389 -0.00053 -0.01137 -0.00634 -0.02212 -0.89601 D10 1.22882 -0.00017 -0.01369 -0.00563 -0.01947 1.20934 D11 -2.92191 -0.00042 -0.01099 -0.00421 -0.02075 -2.94266 D12 -0.81920 -0.00005 -0.01331 -0.00350 -0.01811 -0.83730 D13 1.25296 -0.00047 -0.00844 -0.00556 -0.02224 1.23071 D14 -2.92752 -0.00010 -0.01076 -0.00485 -0.01960 -2.94712 D15 3.12416 -0.00025 0.00396 -0.00452 -0.00434 3.11982 D16 -0.01540 -0.00030 0.00169 0.00357 0.00229 -0.01311 D17 1.24080 -0.00026 0.01857 0.00479 0.02186 1.26266 D18 1.51016 -0.00059 0.01487 0.00182 0.00602 1.51618 D19 0.00831 -0.00013 0.00144 -0.00532 -0.00632 0.00199 D20 -3.13125 -0.00017 -0.00082 0.00277 0.00031 -3.13094 D21 -1.87505 -0.00014 0.01605 0.00400 0.01988 -1.85517 D22 -1.60569 -0.00046 0.01235 0.00102 0.00404 -1.60165 D23 -3.01127 -0.00042 -0.00864 -0.01078 -0.02366 -3.03493 D24 -1.01623 -0.00001 -0.03819 -0.01412 -0.04339 -1.05961 D25 1.25021 -0.00021 0.00262 -0.00826 -0.01203 1.23818 D26 -3.03793 0.00020 -0.02693 -0.01159 -0.03176 -3.06969 D27 -0.81098 -0.00036 -0.01226 -0.01254 -0.03105 -0.84202 D28 1.18407 0.00005 -0.04181 -0.01587 -0.05078 1.13329 D29 0.75061 0.00035 0.02578 0.01320 0.04148 0.79209 D30 -1.93052 0.00008 -0.02002 0.00487 -0.02708 -1.95760 D31 1.22633 -0.00032 -0.01057 -0.01286 -0.03431 1.19201 D32 -1.80684 -0.00021 0.04548 0.00860 0.05063 -1.75621 D33 1.31830 -0.00041 0.05214 0.01171 0.05837 1.37667 D34 3.14059 0.00009 -0.00666 0.00937 0.00122 -3.14138 D35 -0.01746 -0.00011 0.00000 0.01248 0.00896 -0.00850 D36 0.01501 -0.00033 0.00325 -0.00929 -0.00641 0.00860 D37 3.14015 -0.00053 0.00991 -0.00618 0.00133 3.14148 D38 -2.00014 0.00023 -0.07560 -0.01966 -0.09456 -2.09470 D39 2.18782 -0.00001 -0.07442 -0.01949 -0.09454 2.09328 D40 0.12368 -0.00001 -0.07358 -0.01774 -0.09098 0.03270 D41 1.12567 0.00003 -0.06915 -0.01671 -0.08715 1.03853 D42 -0.96954 -0.00021 -0.06797 -0.01654 -0.08713 -1.05667 D43 -3.03369 -0.00021 -0.06713 -0.01479 -0.08357 -3.11725 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.288172 0.001800 NO RMS Displacement 0.052688 0.001200 NO Predicted change in Energy=-9.979341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200399 0.748036 2.408423 2 1 0 0.112244 1.782899 2.721490 3 1 0 1.200541 0.412664 2.666855 4 6 0 -0.822868 -0.097054 3.124316 5 1 0 -0.690616 -1.161246 3.026759 6 6 0 -1.842662 0.375277 3.813262 7 1 0 -2.554369 -0.272267 4.288256 8 1 0 -2.012222 1.430468 3.924095 9 6 0 -2.220809 0.772553 -0.235105 10 1 0 -2.218721 -0.275308 -0.489729 11 1 0 -3.084021 1.334947 -0.536458 12 6 0 -1.223999 1.349930 0.402027 13 1 0 -1.274072 2.400732 0.633710 14 6 0 0.025724 0.650045 0.865421 15 1 0 0.891629 1.105445 0.392027 16 1 0 -0.000161 -0.391359 0.569041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.086069 1.750692 0.000000 4 C 1.507898 2.137973 2.136181 0.000000 5 H 2.195815 3.066882 2.486604 1.076807 0.000000 6 C 2.507313 2.644811 3.252189 1.318227 2.075259 7 H 3.487626 3.713393 4.146977 2.093693 2.419759 8 H 2.767430 2.466541 3.597003 2.094644 3.044477 9 C 3.584842 3.899409 4.500725 3.741144 4.089111 10 H 3.911351 4.470072 4.704113 3.878337 3.935185 11 H 4.450192 4.585957 5.428563 4.534832 4.965469 12 C 2.533143 2.711626 3.447652 3.108942 3.671474 13 H 2.838147 2.581166 3.769589 3.556070 4.330680 14 C 1.555947 2.176198 2.163726 2.526039 2.909520 15 H 2.161341 2.548094 2.397960 3.442515 3.818796 16 H 2.172964 3.061547 2.547344 2.700535 2.666427 6 7 8 9 10 6 C 0.000000 7 H 1.073061 0.000000 8 H 1.074459 1.823689 0.000000 9 C 4.085352 4.654429 4.216078 0.000000 10 H 4.368113 4.789761 4.736471 1.078355 0.000000 11 H 4.624068 5.112879 4.588509 1.073423 1.828620 12 C 3.601280 4.416354 3.610089 1.316409 2.103830 13 H 3.812520 4.705294 3.508976 2.074155 3.052158 14 C 3.500876 4.384443 3.757363 2.504610 2.780331 15 H 4.440083 5.380854 4.584048 3.192394 3.515430 16 H 3.808872 4.513393 4.315534 2.632986 2.460989 11 12 13 14 15 11 H 0.000000 12 C 2.083426 0.000000 13 H 2.404393 1.077204 0.000000 14 C 3.479205 1.505450 2.192730 0.000000 15 H 4.089077 2.129731 2.535043 1.086868 0.000000 16 H 3.703033 2.134891 3.069658 1.083067 1.751298 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 -0.785852 -1.094739 0.215746 2 1 0 -0.873328 -1.027085 1.294864 3 1 0 -1.228390 -2.038480 -0.089308 4 6 0 -1.522360 0.048978 -0.434811 5 1 0 -1.655703 -0.035815 -1.499960 6 6 0 -1.971039 1.114705 0.198146 7 1 0 -2.472901 1.910767 -0.317489 8 1 0 -1.847745 1.238527 1.258302 9 6 0 2.090369 0.998483 -0.227952 10 1 0 2.129172 1.023673 -1.305315 11 1 0 2.602729 1.789135 0.286433 12 6 0 1.461694 0.052506 0.437501 13 1 0 1.451755 0.072085 1.514482 14 6 0 0.716313 -1.095219 -0.189804 15 1 0 1.159184 -2.033608 0.133576 16 1 0 0.800475 -1.047481 -1.268540 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3871469 2.3581226 1.8579833 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 219.7382521244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004330 0.006565 0.002803 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722972. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691177707 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067777 -0.000662925 -0.000657378 2 1 0.000048246 0.000208475 -0.000880443 3 1 -0.000357372 -0.000398671 0.000270408 4 6 -0.002366994 0.001348706 0.002719365 5 1 -0.000378784 -0.000009967 -0.000040608 6 6 0.002944852 -0.001333720 -0.001648562 7 1 -0.000070801 -0.000262902 0.000003396 8 1 0.000384334 -0.000011011 0.000186281 9 6 0.000098403 0.000817780 -0.001144864 10 1 0.000704560 0.002964174 0.001616409 11 1 -0.000816026 -0.000993610 -0.000359078 12 6 -0.000822865 -0.002113244 -0.000680276 13 1 -0.000338901 -0.000212524 -0.000379395 14 6 0.001813097 0.001512254 0.001362265 15 1 -0.000171810 0.000175607 -0.000226895 16 1 0.000397839 -0.001028423 -0.000140624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964174 RMS 0.001135907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649436 RMS 0.000629277 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.08D-04 DEPred=-9.98D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 5.0454D+00 2.0294D+00 Trust test= 1.08D+00 RLast= 6.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00021 0.00308 0.01407 0.01982 0.02028 Eigenvalues --- 0.02174 0.02356 0.02936 0.03575 0.04002 Eigenvalues --- 0.04238 0.05399 0.06166 0.06657 0.07435 Eigenvalues --- 0.07987 0.08355 0.09532 0.10211 0.10916 Eigenvalues --- 0.12145 0.12551 0.13195 0.13655 0.15999 Eigenvalues --- 0.16608 0.19626 0.21082 0.31570 0.34040 Eigenvalues --- 0.35185 0.36960 0.37219 0.37232 0.37292 Eigenvalues --- 0.37367 0.37404 0.37903 0.38308 0.43046 Eigenvalues --- 0.47772 0.71997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.82546133D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87160 -1.62565 1.12121 -0.39970 0.03253 Iteration 1 RMS(Cart)= 0.01722520 RMS(Int)= 0.00208808 Iteration 2 RMS(Cart)= 0.00011672 RMS(Int)= 0.00208585 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00208585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00006 -0.00008 -0.00035 -0.00042 2.04949 R2 2.05237 -0.00014 -0.00007 -0.00016 -0.00023 2.05214 R3 2.84951 -0.00004 0.00392 -0.00308 0.00124 2.85075 R4 2.94031 -0.00034 -0.00344 0.00124 -0.00338 2.93693 R5 4.10631 -0.00002 -0.00043 -0.00104 -0.00232 4.10399 R6 2.03487 -0.00003 -0.00021 0.00032 0.00010 2.03497 R7 2.49109 -0.00365 -0.00419 0.00014 -0.00611 2.48498 R8 2.02779 0.00023 0.00131 -0.00081 0.00020 2.02799 R9 2.03043 -0.00005 -0.00002 0.00004 0.00002 2.03046 R10 7.72020 0.00090 0.04438 0.03916 0.08310 7.80330 R11 8.25454 -0.00072 -0.03271 0.06206 0.03237 8.28691 R12 9.05134 0.00001 -0.01547 0.06957 0.05340 9.10473 R13 2.03780 -0.00270 -0.00632 -0.00061 -0.00974 2.02805 R14 2.02848 0.00024 0.00099 -0.00064 0.00035 2.02883 R15 2.48765 -0.00115 -0.00177 0.00082 -0.00236 2.48529 R16 2.03562 -0.00027 -0.00146 0.00132 -0.00014 2.03548 R17 2.84489 0.00101 0.00660 -0.00220 0.00555 2.85044 R18 2.05388 0.00004 0.00044 -0.00073 -0.00029 2.05359 R19 2.04670 0.00097 0.00164 0.00160 0.00441 2.05111 A1 1.87628 0.00021 -0.00018 0.00129 0.00140 1.87768 A2 1.92037 0.00008 0.00139 0.00199 0.00438 1.92475 A3 1.91469 -0.00061 0.00002 -0.00516 -0.00690 1.90780 A4 2.39945 -0.00026 -0.00132 -0.00360 -0.00546 2.39399 A5 1.91653 -0.00042 -0.00606 -0.00105 -0.00961 1.90692 A6 1.89643 0.00000 0.00024 -0.00081 -0.00024 1.89619 A7 1.69562 -0.00035 0.00505 -0.00356 0.00199 1.69761 A8 1.93835 0.00073 0.00445 0.00362 0.01056 1.94891 A9 1.61619 0.00060 -0.00109 0.00478 0.00425 1.62044 A10 2.01254 0.00007 -0.00071 0.00011 -0.00017 2.01237 A11 2.18009 0.00040 0.00242 -0.00093 0.00076 2.18086 A12 2.09033 -0.00047 -0.00163 0.00080 -0.00054 2.08979 A13 2.12730 -0.00025 0.00062 -0.00067 0.00109 2.12838 A14 2.12689 0.00010 -0.00205 0.00006 -0.00313 2.12377 A15 1.14675 0.00018 -0.00292 -0.00859 -0.01045 1.13630 A16 1.04534 0.00015 0.00610 -0.01223 -0.00830 1.03704 A17 2.02896 0.00016 0.00141 0.00063 0.00204 2.03101 A18 2.02188 0.00008 0.01341 0.00054 0.01373 2.03560 A19 1.56291 -0.00001 -0.01202 0.00979 -0.00318 1.55972 A20 1.80729 -0.00029 -0.01700 0.00823 -0.00487 1.80242 A21 1.98623 0.00047 0.02279 -0.00395 0.02093 2.00715 A22 1.03904 -0.00039 0.00781 -0.01153 -0.00179 1.03725 A23 2.03128 -0.00004 -0.00526 0.00207 -0.00459 2.02669 A24 2.14006 -0.00089 -0.00263 -0.00482 -0.01299 2.12707 A25 2.11182 0.00094 0.00807 0.00274 0.01761 2.12943 A26 1.33225 0.00055 0.04169 -0.01429 0.02524 1.35749 A27 2.09064 -0.00088 -0.00700 0.00198 -0.00614 2.08450 A28 2.18177 0.00082 0.00954 -0.00381 0.00778 2.18955 A29 2.01074 0.00005 -0.00232 0.00183 -0.00161 2.00913 A30 1.94891 0.00004 0.00515 -0.00248 0.00237 1.95127 A31 1.89242 0.00019 0.00168 -0.00038 0.00213 1.89455 A32 1.90975 0.00009 -0.00424 -0.00103 -0.00708 1.90267 A33 1.92085 0.00012 -0.00292 0.00571 0.00397 1.92482 A34 1.87836 -0.00013 -0.00080 0.00059 0.00036 1.87872 D1 -2.94231 -0.00049 -0.00496 -0.01174 -0.01482 -2.95713 D2 0.22210 -0.00041 -0.00809 -0.01088 -0.01752 0.20458 D3 -0.88047 -0.00045 -0.00802 -0.00959 -0.01630 -0.89677 D4 2.28394 -0.00036 -0.01115 -0.00874 -0.01900 2.26494 D5 1.21746 -0.00026 -0.00889 -0.00898 -0.01619 1.20127 D6 -1.90131 -0.00017 -0.01202 -0.00813 -0.01889 -1.92020 D7 0.83971 -0.00063 -0.00355 -0.01173 -0.01360 0.82612 D8 -2.27906 -0.00055 -0.00668 -0.01087 -0.01630 -2.29536 D9 -0.89601 -0.00061 0.01163 -0.00359 0.01016 -0.88585 D10 1.20934 -0.00035 0.01067 -0.00666 0.00423 1.21357 D11 -2.94266 -0.00052 0.01169 -0.00176 0.01248 -2.93018 D12 -0.83730 -0.00026 0.01073 -0.00483 0.00655 -0.83075 D13 1.23071 -0.00045 0.01630 -0.00218 0.01797 1.24868 D14 -2.94712 -0.00019 0.01534 -0.00525 0.01205 -2.93507 D15 3.11982 -0.00010 0.00354 -0.00083 0.00379 3.12361 D16 -0.01311 -0.00042 0.00557 -0.00367 0.00328 -0.00983 D17 1.26266 -0.00036 -0.01095 0.00275 -0.00719 1.25547 D18 1.51618 -0.00077 -0.01046 -0.00071 -0.00663 1.50955 D19 0.00199 -0.00002 0.00025 0.00007 0.00097 0.00296 D20 -3.13094 -0.00034 0.00228 -0.00277 0.00046 -3.13048 D21 -1.85517 -0.00028 -0.01423 0.00365 -0.01001 -1.86518 D22 -1.60165 -0.00069 -0.01375 0.00018 -0.00945 -1.61110 D23 -3.03493 -0.00059 0.00495 -0.01225 -0.00506 -3.03998 D24 -1.05961 0.00022 0.02005 -0.00985 0.00606 -1.05355 D25 1.23818 -0.00033 0.00604 -0.00856 0.00093 1.23911 D26 -3.06969 0.00047 0.02114 -0.00616 0.01205 -3.05764 D27 -0.84202 -0.00053 0.00846 -0.01481 -0.00328 -0.84530 D28 1.13329 0.00028 0.02356 -0.01241 0.00784 1.14114 D29 0.79209 0.00042 -0.02019 0.01390 -0.00807 0.78402 D30 -1.95760 -0.00032 -0.01475 -0.00342 -0.01205 -1.96965 D31 1.19201 -0.00044 -0.02134 -0.00293 -0.01921 1.17280 D32 -1.75621 -0.00019 -0.03301 0.01088 -0.02029 -1.77650 D33 1.37667 -0.00031 -0.02683 0.01019 -0.01382 1.36284 D34 -3.14138 -0.00012 0.00491 -0.00168 0.00439 -3.13699 D35 -0.00850 -0.00024 0.01110 -0.00237 0.01085 0.00235 D36 0.00860 -0.00024 -0.00199 -0.00116 -0.00308 0.00552 D37 3.14148 -0.00036 0.00419 -0.00184 0.00338 -3.13832 D38 -2.09470 0.00022 0.01803 -0.01444 0.00354 -2.09117 D39 2.09328 -0.00009 0.01539 -0.01171 0.00406 2.09735 D40 0.03270 -0.00006 0.02071 -0.01520 0.00554 0.03824 D41 1.03853 0.00010 0.02394 -0.01510 0.00973 1.04826 D42 -1.05667 -0.00022 0.02130 -0.01236 0.01026 -1.04641 D43 -3.11725 -0.00019 0.02662 -0.01586 0.01174 -3.10552 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.068741 0.001800 NO RMS Displacement 0.017239 0.001200 NO Predicted change in Energy=-5.746631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187443 0.750348 2.407638 2 1 0 0.092075 1.787665 2.709491 3 1 0 1.187985 0.422106 2.673073 4 6 0 -0.824469 -0.100706 3.133912 5 1 0 -0.688681 -1.164179 3.032826 6 6 0 -1.834467 0.364039 3.836141 7 1 0 -2.536361 -0.287118 4.320938 8 1 0 -2.005337 1.418806 3.949092 9 6 0 -2.220500 0.786011 -0.253388 10 1 0 -2.223143 -0.261492 -0.486820 11 1 0 -3.080528 1.343632 -0.572834 12 6 0 -1.220554 1.352463 0.386054 13 1 0 -1.260803 2.406574 0.603854 14 6 0 0.023257 0.646668 0.865658 15 1 0 0.891389 1.099587 0.394324 16 1 0 -0.001289 -0.398642 0.574431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084545 0.000000 3 H 1.085948 1.751313 0.000000 4 C 1.508553 2.141526 2.129713 0.000000 5 H 2.196330 3.070425 2.483464 1.076862 0.000000 6 C 2.505589 2.647190 3.239030 1.314995 2.072099 7 H 3.486568 3.716203 4.133909 2.091495 2.417103 8 H 2.762463 2.464103 3.580355 2.089949 3.040549 9 C 3.588944 3.889726 4.507147 3.769479 4.116906 10 H 3.900337 4.446986 4.699790 3.884822 3.944278 11 H 4.462604 4.586527 5.441078 4.573388 5.001084 12 C 2.536099 2.703840 3.449214 3.133577 3.690769 13 H 2.845020 2.578184 3.770457 3.588598 4.356318 14 C 1.554158 2.169407 2.161890 2.534203 2.912497 15 H 2.161236 2.544082 2.395756 3.448219 3.818763 16 H 2.171737 3.057309 2.547999 2.705057 2.665006 6 7 8 9 10 6 C 0.000000 7 H 1.073167 0.000000 8 H 1.074471 1.824947 0.000000 9 C 4.129326 4.709123 4.255299 0.000000 10 H 4.385243 4.818018 4.748490 1.073200 0.000000 11 H 4.685225 5.186952 4.648602 1.073609 1.821793 12 C 3.641012 4.461264 3.649044 1.315160 2.090919 13 H 3.866358 4.764424 3.566600 2.069325 3.038790 14 C 3.514938 4.400291 3.770803 2.511200 2.774935 15 H 4.451677 5.393581 4.596662 3.194012 3.511305 16 H 3.818505 4.524968 4.325236 2.648317 2.466110 11 12 13 14 15 11 H 0.000000 12 C 2.092618 0.000000 13 H 2.413678 1.077129 0.000000 14 C 3.491204 1.508387 2.194224 0.000000 15 H 4.095251 2.127045 2.526667 1.086713 0.000000 16 H 3.719335 2.142069 3.075139 1.085398 1.753284 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 -0.779096 -1.085332 0.219958 2 1 0 -0.851287 -1.012848 1.299667 3 1 0 -1.224847 -2.030341 -0.075927 4 6 0 -1.533994 0.046560 -0.431720 5 1 0 -1.667106 -0.041986 -1.496648 6 6 0 -1.999916 1.102614 0.198263 7 1 0 -2.517393 1.888884 -0.317182 8 1 0 -1.875834 1.227774 1.258181 9 6 0 2.106506 1.001897 -0.224219 10 1 0 2.122045 1.034918 -1.296799 11 1 0 2.634029 1.788992 0.280597 12 6 0 1.478122 0.051197 0.432247 13 1 0 1.484318 0.058613 1.509333 14 6 0 0.718422 -1.090598 -0.195759 15 1 0 1.162581 -2.029554 0.123660 16 1 0 0.793230 -1.042479 -1.277507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4374541 2.3194437 1.8386434 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 219.4247150339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000477 -0.000968 -0.001538 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691288029 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195123 -0.000406826 -0.000003273 2 1 -0.000069353 0.000057560 0.000198826 3 1 0.000207220 0.000137631 -0.000060003 4 6 0.000104960 0.000167404 -0.000771974 5 1 -0.000096452 0.000002842 -0.000136332 6 6 -0.000154172 0.000550346 0.000340228 7 1 -0.000048413 -0.000081950 0.000046470 8 1 -0.000023154 -0.000048842 0.000428325 9 6 0.000016181 -0.000278802 -0.000521285 10 1 0.000121491 -0.001049031 -0.000053455 11 1 0.000271031 0.000258962 0.000416827 12 6 -0.000235012 0.000643310 0.000347698 13 1 0.000282935 0.000064557 0.000067519 14 6 -0.000391173 -0.000571997 -0.000159925 15 1 0.000157459 -0.000078574 0.000112285 16 1 0.000051574 0.000633410 -0.000251932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049031 RMS 0.000325868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851018 RMS 0.000217493 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -1.10D-04 DEPred=-5.75D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D+00 4.1187D-01 Trust test= 1.92D+00 RLast= 1.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00021 0.00336 0.01421 0.01815 0.02023 Eigenvalues --- 0.02128 0.02243 0.02924 0.03572 0.04021 Eigenvalues --- 0.04208 0.05274 0.06175 0.06622 0.07307 Eigenvalues --- 0.07763 0.08236 0.09165 0.10004 0.10763 Eigenvalues --- 0.11969 0.12106 0.13119 0.13664 0.16045 Eigenvalues --- 0.16512 0.19989 0.21126 0.31275 0.34018 Eigenvalues --- 0.36092 0.36848 0.37219 0.37232 0.37298 Eigenvalues --- 0.37369 0.37542 0.38166 0.38463 0.42876 Eigenvalues --- 0.47313 0.68878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.14020339D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71752 1.14436 -1.16906 0.43975 -0.13258 Iteration 1 RMS(Cart)= 0.03379833 RMS(Int)= 0.00795829 Iteration 2 RMS(Cart)= 0.00512569 RMS(Int)= 0.00038314 Iteration 3 RMS(Cart)= 0.00001894 RMS(Int)= 0.00038269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04949 0.00012 0.00009 0.00022 0.00031 2.04980 R2 2.05214 0.00013 0.00017 0.00006 0.00024 2.05238 R3 2.85075 -0.00021 0.00197 -0.00271 -0.00064 2.85012 R4 2.93693 -0.00016 -0.00020 -0.00068 -0.00072 2.93621 R5 4.10399 0.00008 0.00105 0.00162 0.00266 4.10665 R6 2.03497 0.00000 -0.00022 0.00021 -0.00001 2.03496 R7 2.48498 0.00052 0.00095 -0.00039 0.00054 2.48552 R8 2.02799 0.00007 0.00042 -0.00030 0.00024 2.02823 R9 2.03046 0.00000 0.00006 0.00011 0.00017 2.03063 R10 7.80330 -0.00005 0.11210 0.03609 0.14824 7.95154 R11 8.28691 0.00010 0.17224 0.07859 0.25103 8.53794 R12 9.10473 0.00004 0.18143 0.08690 0.26795 9.37269 R13 2.02805 0.00085 0.00126 0.00019 0.00121 2.02926 R14 2.02883 -0.00021 0.00051 -0.00074 -0.00023 2.02860 R15 2.48529 0.00017 -0.00012 0.00147 0.00147 2.48676 R16 2.03548 0.00007 -0.00099 0.00111 0.00012 2.03560 R17 2.85044 -0.00043 0.00158 -0.00240 -0.00061 2.84983 R18 2.05359 0.00004 0.00089 -0.00039 0.00050 2.05408 R19 2.05111 -0.00054 -0.00093 0.00059 -0.00026 2.05085 A1 1.87768 -0.00004 -0.00099 -0.00001 -0.00096 1.87672 A2 1.92475 -0.00022 -0.00159 0.00029 -0.00135 1.92340 A3 1.90780 0.00018 0.00302 -0.00290 -0.00011 1.90769 A4 2.39399 -0.00006 0.00290 -0.00210 0.00064 2.39463 A5 1.90692 0.00014 0.00155 -0.00043 0.00072 1.90764 A6 1.89619 -0.00019 -0.00114 0.00039 -0.00083 1.89536 A7 1.69761 0.00001 -0.00452 -0.00489 -0.00950 1.68812 A8 1.94891 0.00012 -0.00082 0.00258 0.00240 1.95131 A9 1.62044 0.00025 0.00315 0.00739 0.01097 1.63141 A10 2.01237 -0.00007 -0.00039 0.00066 0.00025 2.01262 A11 2.18086 0.00015 0.00060 -0.00063 -0.00001 2.18084 A12 2.08979 -0.00008 -0.00016 -0.00001 -0.00020 2.08959 A13 2.12838 -0.00011 0.00010 -0.00102 -0.00071 2.12767 A14 2.12377 0.00019 -0.00007 0.00049 0.00040 2.12417 A15 1.13630 -0.00037 -0.01814 -0.01107 -0.02917 1.10714 A16 1.03704 -0.00047 -0.02042 -0.01652 -0.03741 0.99963 A17 2.03101 -0.00008 -0.00005 0.00056 0.00030 2.03131 A18 2.03560 0.00000 -0.00132 -0.00077 -0.00181 2.03380 A19 1.55972 0.00037 0.01545 0.01431 0.02930 1.58903 A20 1.80242 0.00048 0.00880 0.01259 0.02201 1.82443 A21 2.00715 -0.00024 -0.00707 -0.00771 -0.01397 1.99318 A22 1.03725 0.00008 -0.03451 -0.01695 -0.05083 0.98642 A23 2.02669 0.00036 0.00010 0.00146 0.00080 2.02748 A24 2.12707 -0.00002 0.00529 -0.00400 0.00083 2.12790 A25 2.12943 -0.00034 -0.00528 0.00253 -0.00163 2.12781 A26 1.35749 -0.00002 -0.03314 -0.02505 -0.05865 1.29883 A27 2.08450 0.00057 -0.00107 0.00249 0.00111 2.08561 A28 2.18955 -0.00056 0.00103 -0.00289 -0.00136 2.18818 A29 2.00913 0.00000 0.00015 0.00040 0.00025 2.00939 A30 1.95127 -0.00016 0.00481 -0.00305 0.00225 1.95353 A31 1.89455 -0.00011 -0.00186 0.00004 -0.00201 1.89254 A32 1.90267 0.00017 0.00082 -0.00012 0.00039 1.90306 A33 1.92482 -0.00025 -0.00411 0.00175 -0.00239 1.92243 A34 1.87872 -0.00009 -0.00119 0.00017 -0.00090 1.87782 D1 -2.95713 0.00007 -0.01145 -0.01030 -0.02150 -2.97863 D2 0.20458 0.00002 -0.01306 -0.01111 -0.02398 0.18059 D3 -0.89677 -0.00002 -0.01268 -0.01041 -0.02303 -0.91980 D4 2.26494 -0.00007 -0.01429 -0.01121 -0.02552 2.23942 D5 1.20127 -0.00009 -0.01361 -0.00857 -0.02205 1.17922 D6 -1.92020 -0.00014 -0.01522 -0.00937 -0.02454 -1.94475 D7 0.82612 0.00010 -0.01614 -0.01298 -0.02909 0.79702 D8 -2.29536 0.00005 -0.01775 -0.01379 -0.03158 -2.32694 D9 -0.88585 0.00002 -0.01037 -0.01307 -0.02325 -0.90911 D10 1.21357 0.00005 -0.00758 -0.01508 -0.02269 1.19088 D11 -2.93018 0.00008 -0.01023 -0.01165 -0.02157 -2.95175 D12 -0.83075 0.00011 -0.00744 -0.01367 -0.02101 -0.85176 D13 1.24868 -0.00005 -0.01089 -0.01298 -0.02343 1.22525 D14 -2.93507 -0.00001 -0.00810 -0.01500 -0.02287 -2.95794 D15 3.12361 0.00002 -0.00174 0.00274 0.00125 3.12486 D16 -0.00983 0.00009 0.00258 -0.00130 0.00145 -0.00838 D17 1.25547 0.00017 0.00933 0.00903 0.01801 1.27348 D18 1.50955 0.00031 0.00137 0.00444 0.00646 1.51601 D19 0.00296 -0.00003 -0.00342 0.00190 -0.00134 0.00162 D20 -3.13048 0.00003 0.00090 -0.00214 -0.00115 -3.13162 D21 -1.86518 0.00011 0.00765 0.00818 0.01542 -1.84976 D22 -1.61110 0.00025 -0.00031 0.00359 0.00387 -1.60723 D23 -3.03998 -0.00007 -0.00909 -0.01722 -0.02575 -3.06573 D24 -1.05355 -0.00035 -0.01651 -0.01505 -0.03246 -1.08601 D25 1.23911 0.00019 -0.00444 -0.01252 -0.01585 1.22326 D26 -3.05764 -0.00009 -0.01185 -0.01034 -0.02256 -3.08020 D27 -0.84530 0.00006 -0.01212 -0.02111 -0.03265 -0.87795 D28 1.14114 -0.00022 -0.01953 -0.01893 -0.03936 1.10178 D29 0.78402 0.00004 0.01608 0.01991 0.03643 0.82045 D30 -1.96965 0.00020 -0.01538 -0.00376 -0.01825 -1.98790 D31 1.17280 0.00006 -0.01994 -0.00166 -0.02098 1.15183 D32 -1.77650 0.00008 0.01954 0.01906 0.03905 -1.73745 D33 1.36284 0.00013 0.02387 0.01962 0.04410 1.40695 D34 -3.13699 0.00012 0.00153 -0.00284 -0.00141 -3.13840 D35 0.00235 0.00017 0.00586 -0.00227 0.00364 0.00599 D36 0.00552 -0.00003 -0.00328 -0.00061 -0.00430 0.00122 D37 -3.13832 0.00002 0.00105 -0.00004 0.00075 -3.13758 D38 -2.09117 -0.00007 -0.04233 -0.01993 -0.06258 -2.15374 D39 2.09735 0.00005 -0.04363 -0.01798 -0.06175 2.03560 D40 0.03824 0.00021 -0.04020 -0.01915 -0.05949 -0.02125 D41 1.04826 -0.00003 -0.03819 -0.01939 -0.05772 0.99054 D42 -1.04641 0.00010 -0.03950 -0.01744 -0.05689 -1.10330 D43 -3.10552 0.00026 -0.03607 -0.01860 -0.05464 3.12303 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.191628 0.001800 NO RMS Displacement 0.037494 0.001200 NO Predicted change in Energy=-5.689548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184827 0.743983 2.408218 2 1 0 0.103675 1.781841 2.712943 3 1 0 1.183282 0.404118 2.667327 4 6 0 -0.832827 -0.094814 3.140008 5 1 0 -0.724016 -1.159420 3.020033 6 6 0 -1.817142 0.381909 3.870639 7 1 0 -2.524111 -0.261221 4.359040 8 1 0 -1.960884 1.438389 4.004317 9 6 0 -2.206363 0.778681 -0.300264 10 1 0 -2.171601 -0.255243 -0.588225 11 1 0 -3.074975 1.327660 -0.610933 12 6 0 -1.240639 1.340029 0.395409 13 1 0 -1.317154 2.379921 0.665797 14 6 0 0.012487 0.646191 0.867128 15 1 0 0.874205 1.110725 0.394726 16 1 0 -0.002749 -0.396986 0.568228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084708 0.000000 3 H 1.086075 1.750929 0.000000 4 C 1.508216 2.140387 2.130036 0.000000 5 H 2.196192 3.070895 2.491353 1.076856 0.000000 6 C 2.505525 2.643788 3.232801 1.315281 2.072233 7 H 3.486328 3.713355 4.129084 2.091452 2.416618 8 H 2.762934 2.459271 3.569739 2.090516 3.040933 9 C 3.613152 3.927088 4.520684 3.805925 4.120432 10 H 3.940797 4.497144 4.721081 3.964565 3.991561 11 H 4.481324 4.621499 5.452767 4.595674 4.989638 12 C 2.537445 2.715390 3.451512 3.123765 3.660983 13 H 2.822812 2.562667 3.763256 3.532790 4.291990 14 C 1.553777 2.169113 2.161036 2.535671 2.904766 15 H 2.159605 2.533425 2.399904 3.450197 3.821009 16 H 2.173145 3.059153 2.540600 2.719262 2.666998 6 7 8 9 10 6 C 0.000000 7 H 1.073292 0.000000 8 H 1.074561 1.825302 0.000000 9 C 4.207773 4.784504 4.361753 0.000000 10 H 4.518083 4.959812 4.899411 1.073838 0.000000 11 H 4.749851 5.246773 4.749105 1.073490 1.822686 12 C 3.650695 4.463370 3.681392 1.315939 2.092634 13 H 3.809600 4.698130 3.527972 2.070734 3.040846 14 C 3.526821 4.410349 3.789950 2.510707 2.775045 15 H 4.456063 5.398757 4.601548 3.175400 3.479798 16 H 3.847677 4.554773 4.360000 2.644312 2.461990 11 12 13 14 15 11 H 0.000000 12 C 2.092287 0.000000 13 H 2.413966 1.077191 0.000000 14 C 3.490199 1.508063 2.194151 0.000000 15 H 4.080984 2.127239 2.546840 1.086975 0.000000 16 H 3.715293 2.139967 3.073824 1.085261 1.752810 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 -0.784628 -1.080516 0.212962 2 1 0 -0.874466 -1.013173 1.291844 3 1 0 -1.224117 -2.025224 -0.093526 4 6 0 -1.531791 0.053185 -0.443685 5 1 0 -1.630393 -0.018934 -1.513590 6 6 0 -2.032170 1.092203 0.188791 7 1 0 -2.543238 1.880297 -0.330510 8 1 0 -1.944171 1.200947 1.254208 9 6 0 2.153851 0.976323 -0.222497 10 1 0 2.233800 0.956765 -1.293177 11 1 0 2.667327 1.776457 0.276008 12 6 0 1.464211 0.072587 0.440340 13 1 0 1.407638 0.131254 1.514443 14 6 0 0.719152 -1.083607 -0.178010 15 1 0 1.161733 -2.015038 0.165609 16 1 0 0.814138 -1.054395 -1.258712 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5237455 2.2739964 1.8199365 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 219.1428020920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003543 0.004521 0.000782 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722945. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691359771 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120517 -0.000267528 -0.000203812 2 1 -0.000070695 0.000048520 0.000099056 3 1 0.000150373 0.000066129 -0.000052123 4 6 -0.000180760 0.000101503 -0.000619093 5 1 -0.000129261 0.000014469 -0.000169487 6 6 -0.000004707 0.000328951 0.000155803 7 1 0.000014870 0.000036853 0.000049541 8 1 -0.000008617 -0.000099282 0.000418042 9 6 0.000535120 0.000030026 0.000238987 10 1 0.000142392 -0.000585162 0.000090717 11 1 0.000234368 0.000207716 0.000152672 12 6 -0.000953582 0.000244057 -0.000143326 13 1 0.000124874 -0.000025121 -0.000021018 14 6 -0.000022535 -0.000510435 -0.000034184 15 1 0.000086383 -0.000028837 0.000101062 16 1 0.000202294 0.000438140 -0.000062838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953582 RMS 0.000263311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692377 RMS 0.000168237 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -7.17D-05 DEPred=-5.69D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 5.0454D+00 1.3656D+00 Trust test= 1.26D+00 RLast= 4.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00013 0.00319 0.01405 0.01596 0.02024 Eigenvalues --- 0.02078 0.02220 0.02912 0.03559 0.04064 Eigenvalues --- 0.04189 0.05236 0.06142 0.06653 0.07324 Eigenvalues --- 0.07862 0.08264 0.09112 0.10067 0.10899 Eigenvalues --- 0.11561 0.12027 0.13067 0.13606 0.16061 Eigenvalues --- 0.16529 0.19411 0.21017 0.31236 0.33965 Eigenvalues --- 0.36322 0.36792 0.37221 0.37234 0.37296 Eigenvalues --- 0.37369 0.37555 0.38114 0.38586 0.42938 Eigenvalues --- 0.48890 0.68822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.20625760D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16196 -1.19637 0.45954 -0.67053 0.24539 Iteration 1 RMS(Cart)= 0.04823250 RMS(Int)= 0.02496906 Iteration 2 RMS(Cart)= 0.01611185 RMS(Int)= 0.00053568 Iteration 3 RMS(Cart)= 0.00015583 RMS(Int)= 0.00051507 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04980 0.00008 0.00050 -0.00003 0.00047 2.05027 R2 2.05238 0.00011 0.00036 0.00013 0.00049 2.05287 R3 2.85012 -0.00004 0.00005 -0.00063 -0.00033 2.84978 R4 2.93621 -0.00018 -0.00125 -0.00159 -0.00226 2.93395 R5 4.10665 -0.00006 0.00318 -0.00240 0.00095 4.10760 R6 2.03496 -0.00001 -0.00005 0.00004 -0.00001 2.03495 R7 2.48552 0.00037 0.00005 0.00096 0.00176 2.48728 R8 2.02823 -0.00003 0.00048 -0.00038 0.00072 2.02895 R9 2.03063 -0.00004 0.00020 -0.00024 -0.00004 2.03059 R10 7.95154 -0.00007 0.19476 0.02949 0.22480 8.17634 R11 8.53794 -0.00005 0.30647 0.06291 0.36875 8.90669 R12 9.37269 0.00002 0.33260 0.06692 0.39880 9.77148 R13 2.02926 0.00047 0.00047 0.00028 0.00156 2.03082 R14 2.02860 -0.00013 0.00005 -0.00044 -0.00040 2.02821 R15 2.48676 -0.00069 0.00109 -0.00183 -0.00027 2.48649 R16 2.03560 -0.00004 -0.00052 0.00033 -0.00019 2.03541 R17 2.84983 -0.00004 0.00062 0.00027 0.00071 2.85054 R18 2.05408 0.00001 0.00088 -0.00034 0.00053 2.05462 R19 2.05085 -0.00036 -0.00020 -0.00011 -0.00047 2.05038 A1 1.87672 -0.00002 -0.00209 0.00048 -0.00166 1.87505 A2 1.92340 -0.00018 -0.00177 -0.00056 -0.00271 1.92070 A3 1.90769 0.00013 -0.00014 -0.00101 -0.00075 1.90694 A4 2.39463 0.00000 0.00034 0.00057 0.00068 2.39531 A5 1.90764 0.00013 0.00022 0.00062 0.00111 1.90875 A6 1.89536 -0.00016 -0.00017 -0.00060 -0.00105 1.89432 A7 1.68812 -0.00009 -0.00937 -0.00858 -0.01816 1.66996 A8 1.95131 0.00009 0.00377 0.00106 0.00483 1.95613 A9 1.63141 0.00022 0.01322 0.00758 0.02119 1.65261 A10 2.01262 -0.00007 0.00027 0.00044 0.00047 2.01309 A11 2.18084 0.00015 0.00067 -0.00146 -0.00036 2.18048 A12 2.08959 -0.00007 -0.00085 0.00103 -0.00004 2.08956 A13 2.12767 -0.00006 -0.00070 0.00010 -0.00036 2.12731 A14 2.12417 0.00018 -0.00018 0.00034 0.00061 2.12478 A15 1.10714 -0.00035 -0.03805 -0.01088 -0.04922 1.05791 A16 0.99963 -0.00042 -0.04640 -0.01508 -0.06086 0.93876 A17 2.03131 -0.00011 0.00087 -0.00043 -0.00025 2.03106 A18 2.03380 0.00008 0.00102 -0.00267 -0.00124 2.03255 A19 1.58903 0.00033 0.03322 0.01441 0.04742 1.63644 A20 1.82443 0.00040 0.02275 0.01255 0.03448 1.85892 A21 1.99318 -0.00011 -0.01699 -0.00222 -0.01867 1.97451 A22 0.98642 0.00008 -0.06178 -0.01541 -0.07706 0.90936 A23 2.02748 0.00026 0.00067 0.00116 0.00149 2.02897 A24 2.12790 -0.00002 0.00128 -0.00089 0.00212 2.13002 A25 2.12781 -0.00024 -0.00190 -0.00027 -0.00363 2.12418 A26 1.29883 0.00002 -0.06439 -0.02019 -0.08464 1.21419 A27 2.08561 0.00027 -0.00017 0.00090 0.00076 2.08637 A28 2.18818 -0.00034 -0.00070 -0.00120 -0.00198 2.18620 A29 2.00939 0.00007 0.00083 0.00029 0.00117 2.01056 A30 1.95353 -0.00008 0.00375 -0.00050 0.00388 1.95741 A31 1.89254 -0.00012 -0.00214 -0.00097 -0.00345 1.88909 A32 1.90306 0.00014 0.00092 -0.00042 0.00066 1.90372 A33 1.92243 -0.00008 -0.00438 0.00260 -0.00210 1.92033 A34 1.87782 -0.00013 -0.00155 -0.00009 -0.00164 1.87618 D1 -2.97863 -0.00002 -0.02785 -0.00956 -0.03763 -3.01625 D2 0.18059 -0.00007 -0.03311 -0.00988 -0.04323 0.13736 D3 -0.91980 -0.00007 -0.03133 -0.00893 -0.04059 -0.96038 D4 2.23942 -0.00012 -0.03659 -0.00926 -0.04619 2.19323 D5 1.17922 -0.00012 -0.02900 -0.00859 -0.03806 1.14116 D6 -1.94475 -0.00017 -0.03426 -0.00892 -0.04366 -1.98841 D7 0.79702 -0.00007 -0.03647 -0.01525 -0.05210 0.74492 D8 -2.32694 -0.00012 -0.04173 -0.01558 -0.05771 -2.38465 D9 -0.90911 -0.00004 -0.02674 -0.01663 -0.04382 -0.95292 D10 1.19088 0.00001 -0.02469 -0.01811 -0.04287 1.14801 D11 -2.95175 0.00000 -0.02406 -0.01631 -0.04082 -2.99257 D12 -0.85176 0.00005 -0.02201 -0.01778 -0.03987 -0.89163 D13 1.22525 -0.00012 -0.02658 -0.01735 -0.04455 1.18071 D14 -2.95794 -0.00007 -0.02453 -0.01883 -0.04360 -3.00154 D15 3.12486 0.00003 0.00272 0.00216 0.00501 3.12987 D16 -0.00838 0.00004 0.00508 0.00005 0.00493 -0.00345 D17 1.27348 0.00009 0.02061 0.01095 0.03101 1.30449 D18 1.51601 0.00018 0.00610 0.00704 0.01248 1.52849 D19 0.00162 -0.00002 -0.00277 0.00182 -0.00083 0.00079 D20 -3.13162 -0.00002 -0.00041 -0.00028 -0.00091 -3.13253 D21 -1.84976 0.00004 0.01512 0.01061 0.02518 -1.82459 D22 -1.60723 0.00012 0.00061 0.00671 0.00665 -1.60058 D23 -3.06573 -0.00008 -0.03201 -0.01321 -0.04536 -3.11109 D24 -1.08601 -0.00030 -0.03689 -0.01550 -0.05178 -1.13779 D25 1.22326 0.00013 -0.01940 -0.01068 -0.03011 1.19315 D26 -3.08020 -0.00009 -0.02429 -0.01297 -0.03652 -3.11672 D27 -0.87795 0.00004 -0.03965 -0.01785 -0.05822 -0.93617 D28 1.10178 -0.00018 -0.04453 -0.02014 -0.06464 1.03714 D29 0.82045 0.00004 0.04243 0.01889 0.06198 0.88243 D30 -1.98790 0.00006 -0.02185 -0.00809 -0.03149 -2.01939 D31 1.15183 0.00004 -0.03062 -0.00400 -0.03621 1.11562 D32 -1.73745 0.00002 0.04398 0.01449 0.05876 -1.67869 D33 1.40695 0.00007 0.04949 0.01822 0.06776 1.47470 D34 -3.13840 0.00007 0.00145 -0.00058 0.00032 -3.13808 D35 0.00599 0.00012 0.00697 0.00314 0.00932 0.01532 D36 0.00122 0.00005 -0.00779 0.00374 -0.00465 -0.00343 D37 -3.13758 0.00010 -0.00228 0.00747 0.00435 -3.13322 D38 -2.15374 -0.00007 -0.07463 -0.01589 -0.09058 -2.24432 D39 2.03560 0.00004 -0.07494 -0.01408 -0.08916 1.94644 D40 -0.02125 0.00015 -0.07102 -0.01524 -0.08635 -0.10760 D41 0.99054 -0.00002 -0.06935 -0.01231 -0.08193 0.90861 D42 -1.10330 0.00009 -0.06966 -0.01050 -0.08051 -1.18381 D43 3.12303 0.00020 -0.06574 -0.01166 -0.07769 3.04534 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.275613 0.001800 NO RMS Displacement 0.058666 0.001200 NO Predicted change in Energy=-6.127148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179260 0.732778 2.408012 2 1 0 0.121722 1.770936 2.717930 3 1 0 1.173014 0.372813 2.658996 4 6 0 -0.850133 -0.085060 3.146709 5 1 0 -0.788951 -1.149354 2.994586 6 6 0 -1.789283 0.410030 3.924723 7 1 0 -2.505244 -0.218449 4.419888 8 1 0 -1.885242 1.467028 4.092617 9 6 0 -2.182362 0.767858 -0.369234 10 1 0 -2.088201 -0.238586 -0.734073 11 1 0 -3.064420 1.300868 -0.668909 12 6 0 -1.273219 1.316668 0.407670 13 1 0 -1.409982 2.327728 0.752893 14 6 0 -0.002509 0.647091 0.868490 15 1 0 0.847286 1.135414 0.397835 16 1 0 0.004281 -0.392003 0.556256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084957 0.000000 3 H 1.086332 1.750268 0.000000 4 C 1.508039 2.138475 2.130877 0.000000 5 H 2.196343 3.071474 2.505777 1.076850 0.000000 6 C 2.505940 2.638248 3.221592 1.316214 2.073040 7 H 3.486981 3.708809 4.120669 2.092407 2.417381 8 H 2.763907 2.451536 3.550423 2.091690 3.041871 9 C 3.645762 3.980646 4.537046 3.855406 4.114921 10 H 3.994700 4.564894 4.745761 4.076378 4.052215 11 H 4.506842 4.673665 5.467366 4.624155 4.960095 12 C 2.540077 2.736699 3.455921 3.105829 3.606648 13 H 2.794454 2.552940 3.758563 3.444609 4.183415 14 C 1.552582 2.167692 2.159397 2.538660 2.892402 15 H 2.156198 2.512603 2.408425 3.453563 3.826297 16 H 2.173649 3.060217 2.524360 2.744938 2.673621 6 7 8 9 10 6 C 0.000000 7 H 1.073674 0.000000 8 H 1.074542 1.825470 0.000000 9 C 4.326733 4.900280 4.526062 0.000000 10 H 4.713219 5.170846 5.123207 1.074664 0.000000 11 H 4.849847 5.340118 4.908177 1.073281 1.824052 12 C 3.668511 4.469045 3.738451 1.315793 2.094418 13 H 3.725847 4.596680 3.481441 2.070974 3.042534 14 C 3.548142 4.430042 3.822561 2.509642 2.775382 15 H 4.462804 5.408264 4.607396 3.146785 3.433100 16 H 3.899576 4.610367 4.419518 2.642578 2.463122 11 12 13 14 15 11 H 0.000000 12 C 2.089898 0.000000 13 H 2.411043 1.077092 0.000000 14 C 3.488025 1.508440 2.195196 0.000000 15 H 4.057925 2.128260 2.577390 1.087257 0.000000 16 H 3.712650 2.138607 3.071766 1.085013 1.751787 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 -0.789048 -1.074043 0.202106 2 1 0 -0.906706 -1.015479 1.279073 3 1 0 -1.217747 -2.018385 -0.121238 4 6 0 -1.525663 0.062578 -0.460972 5 1 0 -1.567186 0.019938 -1.536177 6 6 0 -2.086313 1.069801 0.174318 7 1 0 -2.590692 1.860162 -0.348851 8 1 0 -2.057205 1.149066 1.245537 9 6 0 2.220661 0.940130 -0.217830 10 1 0 2.392972 0.837654 -1.273629 11 1 0 2.713008 1.762004 0.265956 12 6 0 1.444251 0.111141 0.446457 13 1 0 1.297119 0.253420 1.503923 14 6 0 0.723395 -1.072756 -0.148645 15 1 0 1.163380 -1.988289 0.239092 16 1 0 0.849363 -1.081199 -1.226288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6706734 2.2084294 1.7911684 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 218.7452105623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005799 0.006654 -0.000091 Ang= 1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722914. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691421738 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152507 0.000230093 -0.000145187 2 1 -0.000065531 0.000036776 0.000019048 3 1 0.000018863 -0.000057059 -0.000045628 4 6 -0.000819520 0.000207110 -0.000050234 5 1 -0.000188722 0.000039311 -0.000164763 6 6 0.000482720 -0.000339963 -0.000473475 7 1 0.000223484 0.000201302 -0.000119867 8 1 0.000075829 -0.000058351 0.000417019 9 6 -0.000059751 -0.000252369 0.000585776 10 1 0.000181680 0.000036201 0.000238727 11 1 0.000051209 0.000055827 -0.000241074 12 6 -0.000258568 0.000201617 -0.000129589 13 1 0.000056184 -0.000048143 -0.000072813 14 6 0.000266411 -0.000453764 0.000152458 15 1 -0.000037366 0.000038542 0.000000973 16 1 0.000225586 0.000162871 0.000028630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819520 RMS 0.000242936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539922 RMS 0.000124802 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -6.20D-05 DEPred=-6.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 5.0454D+00 2.0575D+00 Trust test= 1.01D+00 RLast= 6.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00306 0.01255 0.01498 0.02008 Eigenvalues --- 0.02040 0.02202 0.02882 0.03477 0.03997 Eigenvalues --- 0.04098 0.05184 0.06125 0.06748 0.07316 Eigenvalues --- 0.08030 0.08366 0.09044 0.10109 0.10915 Eigenvalues --- 0.11206 0.11875 0.12993 0.13587 0.16062 Eigenvalues --- 0.16528 0.19099 0.20956 0.31085 0.33906 Eigenvalues --- 0.36286 0.36667 0.37223 0.37234 0.37294 Eigenvalues --- 0.37372 0.37556 0.38014 0.38626 0.43038 Eigenvalues --- 0.50128 0.68180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.47266688D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68899 -1.03837 0.35905 -0.54722 0.53755 Iteration 1 RMS(Cart)= 0.01039179 RMS(Int)= 0.00128659 Iteration 2 RMS(Cart)= 0.00006495 RMS(Int)= 0.00128541 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00128541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05027 0.00004 0.00027 0.00000 0.00027 2.05054 R2 2.05287 0.00003 0.00012 0.00009 0.00021 2.05308 R3 2.84978 0.00012 -0.00091 0.00078 -0.00012 2.84967 R4 2.93395 -0.00014 -0.00166 0.00024 -0.00288 2.93107 R5 4.10760 -0.00007 -0.00105 0.00074 -0.00090 4.10670 R6 2.03495 -0.00003 0.00011 -0.00022 -0.00010 2.03485 R7 2.48728 -0.00054 0.00002 -0.00175 -0.00347 2.48381 R8 2.02895 -0.00024 0.00044 -0.00094 -0.00120 2.02775 R9 2.03059 0.00000 -0.00016 0.00006 -0.00011 2.03048 R10 8.17634 -0.00007 -0.02297 0.00251 -0.02138 8.15496 R11 8.90669 -0.00016 -0.03892 0.00587 -0.03077 8.87592 R12 9.77148 -0.00012 -0.03321 0.00317 -0.02951 9.74198 R13 2.03082 -0.00003 -0.00049 0.00003 -0.00264 2.02818 R14 2.02821 0.00005 -0.00043 0.00046 0.00003 2.02824 R15 2.48649 -0.00020 -0.00070 0.00081 -0.00145 2.48503 R16 2.03541 -0.00008 0.00029 -0.00065 -0.00036 2.03505 R17 2.85054 0.00003 0.00008 0.00089 0.00137 2.85191 R18 2.05462 -0.00001 -0.00046 0.00023 -0.00024 2.05438 R19 2.05038 -0.00017 0.00015 -0.00081 0.00018 2.05056 A1 1.87505 0.00004 -0.00042 0.00058 0.00031 1.87536 A2 1.92070 -0.00010 -0.00043 -0.00017 0.00021 1.92090 A3 1.90694 0.00011 -0.00165 0.00099 -0.00160 1.90534 A4 2.39531 0.00005 -0.00163 0.00071 -0.00123 2.39408 A5 1.90875 0.00002 -0.00079 0.00070 -0.00129 1.90746 A6 1.89432 -0.00017 0.00114 -0.00143 0.00016 1.89447 A7 1.66996 -0.00015 -0.00299 -0.00359 -0.00592 1.66404 A8 1.95613 0.00009 0.00206 -0.00063 0.00215 1.95828 A9 1.65261 0.00014 0.00587 0.00175 0.00732 1.65993 A10 2.01309 0.00000 0.00048 0.00128 0.00239 2.01548 A11 2.18048 0.00008 -0.00008 -0.00186 -0.00315 2.17733 A12 2.08956 -0.00008 -0.00038 0.00059 0.00079 2.09034 A13 2.12731 -0.00003 -0.00020 0.00065 0.00086 2.12817 A14 2.12478 0.00013 0.00041 -0.00096 -0.00148 2.12331 A15 1.05791 -0.00018 -0.00268 -0.00466 -0.00678 1.05114 A16 0.93876 -0.00022 -0.00255 -0.00608 -0.00995 0.92882 A17 2.03106 -0.00010 -0.00019 0.00030 0.00063 2.03169 A18 2.03255 0.00008 0.00245 -0.00307 -0.00157 2.03099 A19 1.63644 0.00028 0.00226 0.00574 0.00832 1.64476 A20 1.85892 0.00028 0.00155 0.00543 0.00895 1.86787 A21 1.97451 0.00012 0.00202 -0.00171 0.00063 1.97513 A22 0.90936 0.00002 0.00467 -0.00138 0.00339 0.91275 A23 2.02897 0.00006 -0.00008 0.00092 0.00191 2.03088 A24 2.13002 -0.00008 -0.00177 -0.00033 -0.00671 2.12331 A25 2.12418 0.00002 0.00180 -0.00060 0.00480 2.12898 A26 1.21419 0.00001 0.00624 -0.00305 0.00213 1.21632 A27 2.08637 0.00006 0.00007 0.00098 0.00087 2.08724 A28 2.18620 -0.00009 -0.00028 -0.00170 -0.00151 2.18469 A29 2.01056 0.00003 0.00014 0.00073 0.00066 2.01121 A30 1.95741 -0.00012 -0.00190 0.00001 -0.00358 1.95383 A31 1.88909 0.00003 0.00048 -0.00014 0.00144 1.89053 A32 1.90372 0.00003 -0.00011 0.00060 -0.00024 1.90348 A33 1.92033 0.00000 0.00133 -0.00064 0.00187 1.92221 A34 1.87618 -0.00008 0.00001 -0.00067 -0.00049 1.87569 D1 -3.01625 -0.00007 -0.00370 -0.00470 -0.00734 -3.02359 D2 0.13736 -0.00016 -0.00569 -0.00542 -0.01020 0.12717 D3 -0.96038 -0.00007 -0.00493 -0.00367 -0.00761 -0.96800 D4 2.19323 -0.00016 -0.00691 -0.00440 -0.01047 2.18276 D5 1.14116 -0.00021 -0.00269 -0.00541 -0.00690 1.13426 D6 -1.98841 -0.00030 -0.00468 -0.00613 -0.00976 -1.99817 D7 0.74492 -0.00018 -0.00606 -0.00678 -0.01143 0.73348 D8 -2.38465 -0.00027 -0.00804 -0.00750 -0.01429 -2.39894 D9 -0.95292 -0.00005 -0.01008 -0.00597 -0.01465 -0.96757 D10 1.14801 -0.00006 -0.01110 -0.00531 -0.01620 1.13181 D11 -2.99257 -0.00006 -0.00931 -0.00641 -0.01422 -3.00679 D12 -0.89163 -0.00007 -0.01034 -0.00575 -0.01578 -0.90741 D13 1.18071 -0.00003 -0.01038 -0.00592 -0.01407 1.16664 D14 -3.00154 -0.00004 -0.01140 -0.00527 -0.01563 -3.01717 D15 3.12987 0.00012 0.00538 0.00022 0.00582 3.13569 D16 -0.00345 -0.00004 0.00169 0.00162 0.00415 0.00070 D17 1.30449 0.00010 0.00325 0.00664 0.01151 1.31601 D18 1.52849 0.00011 0.00304 0.00599 0.01141 1.53991 D19 0.00079 0.00003 0.00331 -0.00054 0.00284 0.00363 D20 -3.13253 -0.00013 -0.00039 0.00086 0.00117 -3.13136 D21 -1.82459 0.00001 0.00118 0.00588 0.00853 -1.81605 D22 -1.60058 0.00002 0.00096 0.00524 0.00843 -1.59215 D23 -3.11109 -0.00009 -0.00959 -0.00713 -0.01606 -3.12716 D24 -1.13779 -0.00014 -0.00095 -0.00694 -0.00992 -1.14771 D25 1.19315 0.00003 -0.00873 -0.00773 -0.01571 1.17745 D26 -3.11672 -0.00002 -0.00009 -0.00754 -0.00957 -3.12629 D27 -0.93617 -0.00005 -0.01205 -0.01049 -0.02108 -0.95725 D28 1.03714 -0.00011 -0.00341 -0.01030 -0.01494 1.02220 D29 0.88243 0.00008 0.00760 0.00837 0.01376 0.89619 D30 -2.01939 -0.00018 -0.00088 0.00139 0.00367 -2.01571 D31 1.11562 -0.00001 0.00064 0.00077 0.00405 1.11967 D32 -1.67869 -0.00005 -0.00057 0.00346 0.00369 -1.67500 D33 1.47470 -0.00005 -0.00023 0.00141 0.00244 1.47714 D34 -3.13808 -0.00006 0.00010 0.00143 0.00258 -3.13549 D35 0.01532 -0.00007 0.00044 -0.00062 0.00133 0.01665 D36 -0.00343 0.00011 0.00172 0.00078 0.00297 -0.00046 D37 -3.13322 0.00010 0.00206 -0.00127 0.00172 -3.13151 D38 -2.24432 0.00002 0.01032 0.00123 0.01197 -2.23236 D39 1.94644 0.00003 0.01100 0.00101 0.01258 1.95902 D40 -0.10760 0.00011 0.01026 0.00183 0.01223 -0.09537 D41 0.90861 0.00001 0.01066 -0.00074 0.01076 0.91937 D42 -1.18381 0.00002 0.01134 -0.00097 0.01138 -1.17243 D43 3.04534 0.00010 0.01060 -0.00014 0.01102 3.05636 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.039805 0.001800 NO RMS Displacement 0.010398 0.001200 NO Predicted change in Energy=-9.085645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177318 0.728772 2.406024 2 1 0 0.124941 1.766268 2.719554 3 1 0 1.167706 0.361299 2.659906 4 6 0 -0.859106 -0.085817 3.138326 5 1 0 -0.810015 -1.149538 2.978397 6 6 0 -1.788385 0.414065 3.922000 7 1 0 -2.508066 -0.208600 4.417746 8 1 0 -1.871023 1.471228 4.095477 9 6 0 -2.182344 0.762007 -0.361289 10 1 0 -2.078882 -0.244425 -0.719465 11 1 0 -3.069102 1.286282 -0.662554 12 6 0 -1.273530 1.316774 0.410448 13 1 0 -1.413850 2.327224 0.755442 14 6 0 0.002430 0.652479 0.866749 15 1 0 0.848674 1.151780 0.401534 16 1 0 0.019251 -0.384037 0.546094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085100 0.000000 3 H 1.086444 1.750673 0.000000 4 C 1.507978 2.138677 2.129969 0.000000 5 H 2.197837 3.072957 2.509073 1.076796 0.000000 6 C 2.502242 2.633467 3.214676 1.314377 2.071822 7 H 3.483817 3.703604 4.114132 2.090708 2.416706 8 H 2.757027 2.442148 3.539306 2.089140 3.040069 9 C 3.636912 3.977901 4.528910 3.836283 4.085436 10 H 3.975705 4.552644 4.725186 4.049143 4.012908 11 H 4.501804 4.676639 5.463047 4.605804 4.928815 12 C 2.536342 2.736738 3.454364 3.095211 3.590530 13 H 2.794868 2.557399 3.762484 3.436371 4.170614 14 C 1.551057 2.165277 2.158256 2.539171 2.892471 15 H 2.155838 2.504916 2.413895 3.455169 3.832433 16 H 2.173170 3.059234 2.518467 2.753200 2.681375 6 7 8 9 10 6 C 0.000000 7 H 1.073040 0.000000 8 H 1.074485 1.825240 0.000000 9 C 4.315418 4.887468 4.523569 0.000000 10 H 4.696935 5.155232 5.115695 1.073266 0.000000 11 H 4.839332 5.325306 4.910036 1.073297 1.823963 12 C 3.662098 4.461982 3.736348 1.315024 2.088693 13 H 3.718541 4.586958 3.478156 2.070646 3.038255 14 C 3.549426 4.433241 3.821632 2.508647 2.766291 15 H 4.460044 5.408170 4.598263 3.149745 3.431706 16 H 3.911682 4.626856 4.428687 2.642684 2.454239 11 12 13 14 15 11 H 0.000000 12 C 2.091971 0.000000 13 H 2.415395 1.076903 0.000000 14 C 3.489239 1.509163 2.196136 0.000000 15 H 4.061939 2.128627 2.574090 1.087132 0.000000 16 H 3.713317 2.140664 3.073848 1.085111 1.751449 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 -0.785927 -1.074812 0.195209 2 1 0 -0.909171 -1.023137 1.272048 3 1 0 -1.215925 -2.015553 -0.137160 4 6 0 -1.516624 0.067530 -0.464439 5 1 0 -1.547679 0.037827 -1.540377 6 6 0 -2.086070 1.063068 0.177605 7 1 0 -2.590715 1.856832 -0.338812 8 1 0 -2.065353 1.127872 1.249934 9 6 0 2.209593 0.945922 -0.217855 10 1 0 2.375665 0.837272 -1.272613 11 1 0 2.700244 1.772776 0.259157 12 6 0 1.440362 0.113564 0.449041 13 1 0 1.292296 0.257133 1.506010 14 6 0 0.727432 -1.076738 -0.144667 15 1 0 1.165957 -1.988246 0.253711 16 1 0 0.862083 -1.093977 -1.221253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6619035 2.2199409 1.7982485 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 218.9391278766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000970 0.000499 -0.001043 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722990. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691451564 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 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 0.000559872 0.000050078 0.000139961 2 1 -0.000091643 -0.000139617 0.000220173 3 1 0.000086806 0.000095474 -0.000031098 4 6 0.000796284 -0.000337593 -0.001328056 5 1 -0.000000388 0.000051723 -0.000233488 6 6 -0.000933407 0.000656069 0.000869061 7 1 -0.000234489 -0.000011530 -0.000003544 8 1 -0.000049382 -0.000029193 0.000600544 9 6 -0.000219804 -0.000355654 0.000345282 10 1 -0.000215670 -0.000947814 -0.000568254 11 1 0.000150328 0.000128108 0.000042683 12 6 0.000398902 0.000653198 0.000065321 13 1 0.000204455 0.000104011 -0.000018403 14 6 -0.000459838 -0.000202404 -0.000207737 15 1 0.000067518 0.000046921 0.000070493 16 1 -0.000059544 0.000238222 0.000037062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328056 RMS 0.000410516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667749 RMS 0.000254515 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -2.98D-05 DEPred=-9.09D-07 R= 3.28D+01 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 5.0454D+00 2.6690D-01 Trust test= 3.28D+01 RLast= 8.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00254 0.00725 0.01438 0.01980 Eigenvalues --- 0.02053 0.02175 0.02808 0.03046 0.03882 Eigenvalues --- 0.04028 0.05090 0.06081 0.06889 0.07396 Eigenvalues --- 0.08057 0.08226 0.09114 0.09969 0.10758 Eigenvalues --- 0.11449 0.11853 0.13368 0.13628 0.16068 Eigenvalues --- 0.16644 0.19002 0.21004 0.31043 0.33935 Eigenvalues --- 0.36420 0.36735 0.37232 0.37235 0.37298 Eigenvalues --- 0.37394 0.37543 0.38020 0.38589 0.43718 Eigenvalues --- 0.51952 0.76631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.01803795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17352 0.44459 -1.18783 0.49339 0.07633 Iteration 1 RMS(Cart)= 0.02224100 RMS(Int)= 0.00030523 Iteration 2 RMS(Cart)= 0.00029960 RMS(Int)= 0.00018256 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05054 -0.00007 0.00019 -0.00024 -0.00005 2.05049 R2 2.05308 0.00004 0.00022 -0.00003 0.00019 2.05327 R3 2.84967 0.00012 0.00004 -0.00047 -0.00039 2.84927 R4 2.93107 0.00008 -0.00123 0.00036 -0.00110 2.92997 R5 4.10670 -0.00009 -0.00091 -0.00050 -0.00150 4.10519 R6 2.03485 -0.00002 -0.00003 -0.00013 -0.00016 2.03469 R7 2.48381 0.00167 0.00065 -0.00001 0.00042 2.48424 R8 2.02775 0.00014 0.00009 -0.00011 -0.00012 2.02764 R9 2.03048 0.00007 -0.00014 0.00030 0.00016 2.03064 R10 8.15496 0.00002 0.04444 0.01156 0.05588 8.21084 R11 8.87592 0.00031 0.07710 0.02322 0.10057 8.97649 R12 9.74198 -0.00003 0.08465 0.02071 0.10549 9.84746 R13 2.02818 0.00076 0.00056 0.00031 0.00060 2.02878 R14 2.02824 -0.00007 -0.00014 0.00010 -0.00004 2.02820 R15 2.48503 0.00049 -0.00108 0.00172 0.00039 2.48543 R16 2.03505 0.00007 -0.00023 0.00003 -0.00020 2.03485 R17 2.85191 -0.00034 0.00060 -0.00055 0.00008 2.85198 R18 2.05438 0.00004 0.00003 0.00010 0.00013 2.05451 R19 2.05056 -0.00020 -0.00045 -0.00008 -0.00033 2.05023 A1 1.87536 -0.00003 -0.00053 0.00089 0.00035 1.87572 A2 1.92090 -0.00007 -0.00120 -0.00020 -0.00135 1.91955 A3 1.90534 0.00021 -0.00015 0.00034 0.00021 1.90554 A4 2.39408 0.00017 0.00026 0.00068 0.00071 2.39479 A5 1.90746 0.00017 0.00078 0.00013 0.00083 1.90829 A6 1.89447 0.00002 -0.00013 -0.00063 -0.00071 1.89376 A7 1.66404 0.00008 -0.00699 -0.00459 -0.01143 1.65260 A8 1.95828 -0.00027 0.00118 -0.00047 0.00066 1.95895 A9 1.65993 -0.00025 0.00780 0.00277 0.01057 1.67050 A10 2.01548 -0.00014 0.00057 0.00022 0.00095 2.01642 A11 2.17733 -0.00001 -0.00082 -0.00081 -0.00193 2.17540 A12 2.09034 0.00015 0.00027 0.00058 0.00100 2.09134 A13 2.12817 0.00008 0.00025 0.00103 0.00121 2.12938 A14 2.12331 0.00012 0.00013 -0.00060 -0.00044 2.12287 A15 1.05114 -0.00021 -0.01419 -0.00766 -0.02195 1.02918 A16 0.92882 -0.00019 -0.01740 -0.00907 -0.02669 0.90213 A17 2.03169 -0.00020 -0.00037 -0.00042 -0.00076 2.03093 A18 2.03099 -0.00015 -0.00106 -0.00382 -0.00492 2.02606 A19 1.64476 0.00043 0.01430 0.01201 0.02642 1.67119 A20 1.86787 0.00051 0.01070 0.01092 0.02169 1.88956 A21 1.97513 -0.00009 -0.00507 0.00090 -0.00412 1.97101 A22 0.91275 0.00027 -0.01795 -0.00277 -0.02072 0.89203 A23 2.03088 -0.00006 0.00115 -0.00151 -0.00029 2.03059 A24 2.12331 0.00024 0.00067 0.00036 0.00036 2.12367 A25 2.12898 -0.00018 -0.00183 0.00119 -0.00006 2.12892 A26 1.21632 0.00000 -0.02046 -0.00751 -0.02816 1.18816 A27 2.08724 0.00032 0.00046 0.00057 0.00101 2.08825 A28 2.18469 -0.00030 -0.00130 0.00007 -0.00118 2.18350 A29 2.01121 -0.00002 0.00082 -0.00063 0.00016 2.01138 A30 1.95383 0.00005 0.00032 0.00117 0.00105 1.95488 A31 1.89053 0.00004 -0.00090 0.00021 -0.00048 1.89005 A32 1.90348 -0.00003 0.00069 -0.00060 0.00008 1.90356 A33 1.92221 -0.00008 0.00009 -0.00027 0.00010 1.92230 A34 1.87569 0.00004 -0.00061 0.00001 -0.00062 1.87507 D1 -3.02359 0.00005 -0.01115 -0.00916 -0.02018 -3.04377 D2 0.12717 0.00001 -0.01349 -0.00888 -0.02222 0.10495 D3 -0.96800 0.00007 -0.01204 -0.00812 -0.02004 -0.98804 D4 2.18276 0.00002 -0.01438 -0.00783 -0.02209 2.16068 D5 1.13426 0.00003 -0.01092 -0.00913 -0.01994 1.11431 D6 -1.99817 -0.00002 -0.01326 -0.00885 -0.02198 -2.02015 D7 0.73348 0.00009 -0.01658 -0.01199 -0.02828 0.70520 D8 -2.39894 0.00004 -0.01891 -0.01170 -0.03033 -2.42927 D9 -0.96757 0.00012 -0.01715 -0.00875 -0.02574 -0.99331 D10 1.13181 0.00013 -0.01671 -0.00863 -0.02530 1.10651 D11 -3.00679 0.00004 -0.01636 -0.00965 -0.02588 -3.03266 D12 -0.90741 0.00005 -0.01591 -0.00953 -0.02544 -0.93285 D13 1.16664 -0.00001 -0.01800 -0.00908 -0.02686 1.13978 D14 -3.01717 0.00000 -0.01755 -0.00896 -0.02643 -3.04360 D15 3.13569 -0.00002 0.00310 0.00069 0.00373 3.13942 D16 0.00070 -0.00002 0.00269 -0.00145 0.00133 0.00204 D17 1.31601 0.00031 0.01145 0.00974 0.02145 1.33746 D18 1.53991 0.00047 0.00652 0.00853 0.01536 1.55526 D19 0.00363 -0.00006 0.00067 0.00099 0.00161 0.00524 D20 -3.13136 -0.00007 0.00026 -0.00115 -0.00079 -3.13215 D21 -1.81605 0.00027 0.00902 0.01004 0.01933 -1.79673 D22 -1.59215 0.00043 0.00409 0.00883 0.01323 -1.57892 D23 -3.12716 0.00012 -0.01577 -0.00726 -0.02273 3.13330 D24 -1.14771 -0.00001 -0.01570 -0.00671 -0.02254 -1.17025 D25 1.17745 0.00002 -0.01238 -0.00781 -0.02005 1.15740 D26 -3.12629 -0.00010 -0.01230 -0.00726 -0.01986 3.13704 D27 -0.95725 0.00006 -0.02079 -0.01338 -0.03403 -0.99127 D28 1.02220 -0.00007 -0.02072 -0.01283 -0.03383 0.98836 D29 0.89619 -0.00017 0.02056 0.00991 0.03018 0.92637 D30 -2.01571 0.00019 -0.00751 -0.00375 -0.01094 -2.02665 D31 1.11967 0.00028 -0.00826 0.00202 -0.00608 1.11358 D32 -1.67500 -0.00001 0.01626 0.00310 0.01942 -1.65558 D33 1.47714 -0.00001 0.01823 0.00292 0.02120 1.49834 D34 -3.13549 0.00005 0.00112 -0.00411 -0.00283 -3.13832 D35 0.01665 0.00005 0.00309 -0.00429 -0.00104 0.01561 D36 -0.00046 0.00014 0.00033 0.00198 0.00230 0.00184 D37 -3.13151 0.00014 0.00230 0.00180 0.00409 -3.12742 D38 -2.23236 0.00019 -0.01853 0.00118 -0.01723 -2.24959 D39 1.95902 0.00013 -0.01806 0.00058 -0.01734 1.94167 D40 -0.09537 0.00015 -0.01778 0.00108 -0.01669 -0.11206 D41 0.91937 0.00018 -0.01663 0.00100 -0.01552 0.90386 D42 -1.17243 0.00013 -0.01616 0.00040 -0.01564 -1.18807 D43 3.05636 0.00015 -0.01588 0.00090 -0.01498 3.04138 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.072521 0.001800 NO RMS Displacement 0.022270 0.001200 NO Predicted change in Energy=-2.012928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175521 0.723305 2.405884 2 1 0 0.134968 1.759441 2.725516 3 1 0 1.161588 0.342650 2.657581 4 6 0 -0.871168 -0.081763 3.133675 5 1 0 -0.848392 -1.143105 2.953850 6 6 0 -1.778731 0.425772 3.937983 7 1 0 -2.506286 -0.187686 4.433581 8 1 0 -1.833377 1.481391 4.131316 9 6 0 -2.175341 0.752143 -0.376541 10 1 0 -2.048418 -0.243703 -0.757016 11 1 0 -3.068261 1.266472 -0.676676 12 6 0 -1.284130 1.307847 0.415148 13 1 0 -1.445969 2.307818 0.780329 14 6 0 0.000919 0.657865 0.866665 15 1 0 0.840327 1.172679 0.405835 16 1 0 0.032765 -0.375366 0.537260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085075 0.000000 3 H 1.086544 1.750961 0.000000 4 C 1.507770 2.137506 2.130466 0.000000 5 H 2.198216 3.073095 2.516995 1.076710 0.000000 6 C 2.500991 2.628876 3.208086 1.314601 2.072541 7 H 3.483324 3.699325 4.109590 2.091551 2.418893 8 H 2.754539 2.434742 3.526818 2.089159 3.040494 9 C 3.642701 3.996866 4.528651 3.836389 4.055153 10 H 3.985592 4.572503 4.723073 4.068122 4.002438 11 H 4.507697 4.698787 5.464645 4.600405 4.890256 12 C 2.536790 2.748741 3.455669 3.080899 3.555566 13 H 2.789685 2.565898 3.766340 3.402753 4.121913 14 C 1.550472 2.164894 2.157288 2.539078 2.884643 15 H 2.155017 2.494543 2.421264 3.456002 3.834972 16 H 2.172375 3.058809 2.507100 2.764899 2.684357 6 7 8 9 10 6 C 0.000000 7 H 1.072979 0.000000 8 H 1.074567 1.824825 0.000000 9 C 4.344990 4.912237 4.579249 0.000000 10 H 4.750152 5.211053 5.188254 1.073583 0.000000 11 H 4.864642 5.342763 4.968693 1.073276 1.824052 12 C 3.665113 4.458485 3.760545 1.315232 2.089357 13 H 3.691017 4.549512 3.473065 2.071341 3.039182 14 C 3.557249 4.441162 3.834160 2.508098 2.765673 15 H 4.460203 5.410467 4.595999 3.143758 3.420995 16 H 3.935513 4.654387 4.455028 2.642356 2.454345 11 12 13 14 15 11 H 0.000000 12 C 2.092108 0.000000 13 H 2.416421 1.076797 0.000000 14 C 3.488864 1.509203 2.196198 0.000000 15 H 4.056808 2.128773 2.579910 1.087200 0.000000 16 H 3.712902 2.140638 3.073307 1.084937 1.750964 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 -0.786502 -1.074676 0.185599 2 1 0 -0.925198 -1.033001 1.260967 3 1 0 -1.212392 -2.011833 -0.162154 4 6 0 -1.506665 0.075375 -0.471758 5 1 0 -1.506901 0.068246 -1.548444 6 6 0 -2.103539 1.051417 0.175745 7 1 0 -2.602858 1.851471 -0.335995 8 1 0 -2.113683 1.091932 1.249500 9 6 0 2.222393 0.939123 -0.214950 10 1 0 2.417009 0.803349 -1.261979 11 1 0 2.706528 1.773697 0.255178 12 6 0 1.432122 0.126227 0.451763 13 1 0 1.257305 0.294773 1.500821 14 6 0 0.730964 -1.075677 -0.132617 15 1 0 1.166810 -1.979436 0.286027 16 1 0 0.880741 -1.109927 -1.206620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010996 2.2076214 1.7932965 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 218.9027119171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000444 0.002613 -0.000666 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722989. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691483369 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 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 0.000556120 0.000127639 0.000020541 2 1 -0.000041273 -0.000099752 0.000214382 3 1 0.000055719 0.000135368 0.000026256 4 6 0.000626441 -0.000227873 -0.001024593 5 1 -0.000014988 0.000024811 -0.000195239 6 6 -0.000729818 0.000586704 0.000916243 7 1 -0.000272030 -0.000118287 -0.000120277 8 1 -0.000049258 -0.000062465 0.000552535 9 6 0.000048370 -0.000187607 0.000095604 10 1 -0.000245605 -0.000783571 -0.000359890 11 1 0.000059585 0.000086261 0.000169356 12 6 0.000349646 0.000435759 -0.000091021 13 1 0.000093128 0.000114841 -0.000021289 14 6 -0.000338350 -0.000150900 -0.000232243 15 1 0.000074391 0.000021583 0.000074097 16 1 -0.000172078 0.000097489 -0.000024462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024593 RMS 0.000339870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001395703 RMS 0.000219519 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -3.18D-05 DEPred=-2.01D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D+00 6.4051D-01 Trust test= 1.58D+00 RLast= 2.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00202 0.00473 0.01432 0.01935 Eigenvalues --- 0.02042 0.02209 0.02732 0.02932 0.03823 Eigenvalues --- 0.04094 0.05174 0.06057 0.06864 0.07362 Eigenvalues --- 0.08076 0.08337 0.09097 0.09929 0.10733 Eigenvalues --- 0.11366 0.11831 0.13396 0.13691 0.16098 Eigenvalues --- 0.16603 0.19002 0.21028 0.30928 0.34155 Eigenvalues --- 0.36389 0.36590 0.37233 0.37239 0.37296 Eigenvalues --- 0.37390 0.37539 0.37959 0.38671 0.43393 Eigenvalues --- 0.52074 0.73834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.51655574D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20239 -1.28471 0.22170 -0.82932 0.68995 Iteration 1 RMS(Cart)= 0.01688483 RMS(Int)= 0.00084919 Iteration 2 RMS(Cart)= 0.00021913 RMS(Int)= 0.00082995 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00082995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05049 -0.00003 -0.00023 0.00010 -0.00012 2.05037 R2 2.05327 0.00001 0.00011 0.00006 0.00017 2.05344 R3 2.84927 0.00027 -0.00007 0.00123 0.00106 2.85034 R4 2.92997 0.00011 -0.00091 -0.00028 -0.00201 2.92795 R5 4.10519 0.00002 -0.00344 0.00266 -0.00105 4.10414 R6 2.03469 0.00001 -0.00018 -0.00008 -0.00026 2.03443 R7 2.48424 0.00140 0.00067 -0.00029 -0.00067 2.48356 R8 2.02764 0.00019 -0.00010 0.00034 -0.00036 2.02727 R9 2.03064 0.00004 0.00007 0.00008 0.00015 2.03079 R10 8.21084 0.00014 -0.00200 0.01355 0.01084 8.22168 R11 8.97649 0.00026 0.00165 0.00310 0.00604 8.98253 R12 9.84746 -0.00008 -0.00003 -0.00133 -0.00084 9.84662 R13 2.02878 0.00059 0.00032 0.00033 -0.00082 2.02796 R14 2.02820 -0.00006 0.00005 -0.00002 0.00003 2.02823 R15 2.48543 0.00023 -0.00046 0.00035 -0.00089 2.48454 R16 2.03485 0.00009 -0.00032 0.00000 -0.00032 2.03453 R17 2.85198 -0.00028 0.00050 0.00046 0.00126 2.85324 R18 2.05451 0.00004 -0.00009 0.00010 0.00001 2.05452 R19 2.05023 -0.00013 -0.00030 -0.00049 -0.00035 2.04988 A1 1.87572 -0.00006 0.00083 0.00010 0.00103 1.87675 A2 1.91955 -0.00004 -0.00109 -0.00055 -0.00117 1.91838 A3 1.90554 0.00019 0.00035 0.00107 0.00075 1.90629 A4 2.39479 0.00015 0.00060 0.00014 0.00062 2.39541 A5 1.90829 0.00012 0.00077 -0.00026 -0.00027 1.90802 A6 1.89376 0.00003 -0.00044 -0.00121 -0.00137 1.89239 A7 1.65260 0.00013 -0.00924 -0.00031 -0.00922 1.64338 A8 1.95895 -0.00023 -0.00036 0.00081 0.00104 1.95998 A9 1.67050 -0.00026 0.00749 0.00081 0.00825 1.67875 A10 2.01642 -0.00016 0.00084 -0.00035 0.00089 2.01732 A11 2.17540 0.00010 -0.00210 0.00095 -0.00194 2.17346 A12 2.09134 0.00006 0.00126 -0.00060 0.00106 2.09240 A13 2.12938 0.00006 0.00183 0.00016 0.00193 2.13131 A14 2.12287 0.00011 -0.00060 -0.00033 -0.00134 2.12153 A15 1.02918 -0.00023 -0.01258 -0.00893 -0.02117 1.00801 A16 0.90213 -0.00019 -0.01394 -0.00851 -0.02355 0.87858 A17 2.03093 -0.00017 -0.00122 0.00016 -0.00059 2.03034 A18 2.02606 -0.00017 -0.00472 -0.00183 -0.00690 2.01917 A19 1.67119 0.00039 0.01748 0.00819 0.02566 1.69685 A20 1.88956 0.00046 0.01496 0.00849 0.02488 1.91444 A21 1.97101 -0.00012 0.00203 0.00098 0.00316 1.97417 A22 0.89203 0.00029 -0.00087 0.00380 0.00306 0.89509 A23 2.03059 -0.00005 -0.00085 -0.00032 -0.00052 2.03007 A24 2.12367 0.00020 0.00071 0.00034 -0.00194 2.12173 A25 2.12892 -0.00015 0.00015 -0.00002 0.00246 2.13138 A26 1.18816 0.00008 -0.00536 0.00596 -0.00002 1.18814 A27 2.08825 0.00021 0.00048 0.00035 0.00054 2.08878 A28 2.18350 -0.00028 -0.00063 -0.00062 -0.00064 2.18286 A29 2.01138 0.00007 0.00013 0.00028 0.00011 2.01149 A30 1.95488 0.00003 0.00055 -0.00054 -0.00082 1.95406 A31 1.89005 0.00002 0.00021 0.00014 0.00083 1.89088 A32 1.90356 -0.00001 -0.00006 0.00013 -0.00040 1.90316 A33 1.92230 -0.00016 0.00132 -0.00186 0.00011 1.92241 A34 1.87507 0.00010 -0.00032 -0.00021 -0.00041 1.87466 D1 -3.04377 0.00005 -0.01407 -0.01070 -0.02412 -3.06789 D2 0.10495 0.00003 -0.01536 -0.01209 -0.02687 0.07808 D3 -0.98804 0.00003 -0.01324 -0.01104 -0.02372 -1.01176 D4 2.16068 0.00000 -0.01452 -0.01244 -0.02646 2.13421 D5 1.11431 -0.00001 -0.01350 -0.01222 -0.02495 1.08936 D6 -2.02015 -0.00003 -0.01478 -0.01362 -0.02770 -2.04786 D7 0.70520 0.00008 -0.02026 -0.01112 -0.03061 0.67459 D8 -2.42927 0.00006 -0.02154 -0.01252 -0.03335 -2.46262 D9 -0.99331 0.00009 -0.01981 -0.00027 -0.01920 -1.01251 D10 1.10651 0.00012 -0.01941 -0.00035 -0.01967 1.08684 D11 -3.03266 0.00004 -0.02075 -0.00030 -0.02008 -3.05275 D12 -0.93285 0.00007 -0.02035 -0.00038 -0.02054 -0.95340 D13 1.13978 0.00002 -0.02118 0.00033 -0.01947 1.12030 D14 -3.04360 0.00005 -0.02079 0.00025 -0.01993 -3.06353 D15 3.13942 -0.00010 0.00384 0.00087 0.00474 -3.13902 D16 0.00204 -0.00004 0.00095 0.00294 0.00440 0.00644 D17 1.33746 0.00025 0.01674 0.00774 0.02517 1.36262 D18 1.55526 0.00041 0.01480 0.00991 0.02641 1.58168 D19 0.00524 -0.00012 0.00251 -0.00058 0.00189 0.00713 D20 -3.13215 -0.00006 -0.00038 0.00149 0.00155 -3.13060 D21 -1.79673 0.00023 0.01541 0.00628 0.02231 -1.77442 D22 -1.57892 0.00039 0.01347 0.00846 0.02356 -1.55536 D23 3.13330 0.00012 -0.01457 -0.00205 -0.01620 3.11710 D24 -1.17025 0.00005 -0.01111 -0.00233 -0.01486 -1.18511 D25 1.15740 0.00004 -0.01608 -0.00060 -0.01612 1.14127 D26 3.13704 -0.00003 -0.01262 -0.00088 -0.01479 3.12225 D27 -0.99127 0.00005 -0.02477 -0.00531 -0.02912 -1.02040 D28 0.98836 -0.00002 -0.02131 -0.00560 -0.02778 0.96058 D29 0.92637 -0.00022 0.01867 -0.00184 0.01567 0.94204 D30 -2.02665 0.00027 -0.00526 0.00310 0.00017 -2.02648 D31 1.11358 0.00028 0.00178 0.00069 0.00459 1.11817 D32 -1.65558 -0.00004 0.00429 -0.00501 -0.00055 -1.65613 D33 1.49834 -0.00006 0.00431 -0.00596 -0.00110 1.49724 D34 -3.13832 0.00006 -0.00259 0.00104 -0.00094 -3.13926 D35 0.01561 0.00004 -0.00257 0.00010 -0.00150 0.01411 D36 0.00184 0.00007 0.00485 -0.00151 0.00373 0.00557 D37 -3.12742 0.00004 0.00486 -0.00246 0.00317 -3.12425 D38 -2.24959 0.00016 0.00885 0.00737 0.01619 -2.23340 D39 1.94167 0.00012 0.00829 0.00746 0.01594 1.95761 D40 -0.11206 0.00009 0.00793 0.00871 0.01661 -0.09545 D41 0.90386 0.00014 0.00886 0.00646 0.01565 0.91950 D42 -1.18807 0.00009 0.00830 0.00655 0.01540 -1.17267 D43 3.04138 0.00006 0.00794 0.00780 0.01607 3.05745 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.073100 0.001800 NO RMS Displacement 0.016892 0.001200 NO Predicted change in Energy=-2.669161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171681 0.720934 2.404556 2 1 0 0.137725 1.755129 2.730952 3 1 0 1.153057 0.329602 2.658598 4 6 0 -0.885984 -0.079476 3.122718 5 1 0 -0.887075 -1.136650 2.919274 6 6 0 -1.773618 0.429592 3.947457 7 1 0 -2.508484 -0.177278 4.439954 8 1 0 -1.803256 1.482186 4.162010 9 6 0 -2.173218 0.740707 -0.373694 10 1 0 -2.038181 -0.255644 -0.748794 11 1 0 -3.069426 1.246487 -0.678581 12 6 0 -1.284366 1.306390 0.412781 13 1 0 -1.451683 2.306951 0.773355 14 6 0 0.006127 0.666208 0.864991 15 1 0 0.841736 1.194092 0.412099 16 1 0 0.050980 -0.363471 0.526714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085010 0.000000 3 H 1.086636 1.751646 0.000000 4 C 1.508333 2.137109 2.130831 0.000000 5 H 2.199209 3.073771 2.525863 1.076573 0.000000 6 C 2.499922 2.624912 3.199466 1.314244 2.072736 7 H 3.483233 3.695579 4.103296 2.092171 2.421122 8 H 2.751095 2.426897 3.511194 2.088134 3.040080 9 C 3.635603 4.001041 4.519724 3.815045 4.002783 10 H 3.972507 4.570165 4.704980 4.043167 3.944102 11 H 4.504077 4.708444 5.459561 4.579899 4.835965 12 C 2.535744 2.756379 3.455263 3.069705 3.522612 13 H 2.794920 2.581262 3.774748 3.396256 4.096601 14 C 1.549407 2.164457 2.155407 2.539535 2.875445 15 H 2.154701 2.487463 2.427143 3.457520 3.834980 16 H 2.171818 3.058538 2.497970 2.774489 2.683671 6 7 8 9 10 6 C 0.000000 7 H 1.072787 0.000000 8 H 1.074646 1.824395 0.000000 9 C 4.350726 4.911853 4.610778 0.000000 10 H 4.753348 5.210607 5.214522 1.073149 0.000000 11 H 4.873055 5.342393 5.008998 1.073293 1.823401 12 C 3.674517 4.462942 3.789046 1.314761 2.087449 13 H 3.701762 4.553259 3.505257 2.071099 3.037731 14 C 3.567222 4.451414 3.848379 2.507875 2.762845 15 H 4.463551 5.415555 4.597913 3.148488 3.426855 16 H 3.957220 4.679633 4.478841 2.641401 2.450131 11 12 13 14 15 11 H 0.000000 12 C 2.093107 0.000000 13 H 2.418634 1.076629 0.000000 14 C 3.489751 1.509868 2.196735 0.000000 15 H 4.060728 2.129066 2.574632 1.087205 0.000000 16 H 3.712363 2.141161 3.074082 1.084750 1.750553 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 -0.781892 -1.075904 0.173658 2 1 0 -0.932360 -1.047280 1.247802 3 1 0 -1.206148 -2.007248 -0.191560 4 6 0 -1.492924 0.084969 -0.475861 5 1 0 -1.462662 0.105547 -1.551811 6 6 0 -2.118207 1.036875 0.179987 7 1 0 -2.614004 1.844746 -0.322409 8 1 0 -2.156571 1.048215 1.253888 9 6 0 2.213934 0.947501 -0.211653 10 1 0 2.406625 0.811648 -1.258583 11 1 0 2.696605 1.784155 0.256320 12 6 0 1.431564 0.128601 0.456103 13 1 0 1.257491 0.294755 1.505493 14 6 0 0.737727 -1.078175 -0.128690 15 1 0 1.170494 -1.978634 0.300146 16 1 0 0.899317 -1.119103 -1.200555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7053820 2.2087805 1.7947385 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 218.9533821097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.76D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002909 0.001357 -0.001976 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722989. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691520076 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0017 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 0.000522792 -0.000202789 0.000251924 2 1 0.000037336 -0.000088089 0.000231636 3 1 0.000071135 0.000246157 0.000194980 4 6 0.001164953 -0.000196056 -0.001307801 5 1 0.000064237 -0.000055075 -0.000143874 6 6 -0.000983052 0.001010248 0.001193194 7 1 -0.000361286 -0.000294849 -0.000201106 8 1 -0.000070346 -0.000106358 0.000638596 9 6 -0.000064705 -0.000316675 -0.000554151 10 1 -0.000327151 -0.001152427 -0.000528805 11 1 0.000036120 0.000141173 0.000478241 12 6 0.000947832 0.000674489 0.000209991 13 1 0.000098723 0.000211781 0.000067405 14 6 -0.000940528 0.000240839 -0.000677050 15 1 0.000106067 -0.000038545 0.000134620 16 1 -0.000302128 -0.000073822 0.000012201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307801 RMS 0.000523059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746939 RMS 0.000298987 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -3.67D-05 DEPred=-2.67D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0137D-01 Trust test= 1.38D+00 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00151 0.00413 0.01440 0.01918 Eigenvalues --- 0.02038 0.02223 0.02685 0.02914 0.03763 Eigenvalues --- 0.04128 0.05346 0.06046 0.06832 0.07331 Eigenvalues --- 0.08079 0.08481 0.09207 0.09953 0.10722 Eigenvalues --- 0.11206 0.11813 0.13425 0.14500 0.16100 Eigenvalues --- 0.16656 0.19017 0.21679 0.31007 0.34189 Eigenvalues --- 0.36514 0.36786 0.37230 0.37242 0.37302 Eigenvalues --- 0.37390 0.37652 0.37995 0.38988 0.43932 Eigenvalues --- 0.51763 0.75387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.43373137D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98710 -0.38769 -1.19663 0.64777 -0.05055 Iteration 1 RMS(Cart)= 0.02999710 RMS(Int)= 0.00063120 Iteration 2 RMS(Cart)= 0.00069329 RMS(Int)= 0.00030046 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00030046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05037 -0.00002 -0.00029 0.00021 -0.00007 2.05030 R2 2.05344 0.00002 0.00018 0.00006 0.00024 2.05369 R3 2.85034 0.00001 0.00087 -0.00058 0.00042 2.85076 R4 2.92795 0.00033 -0.00104 0.00090 -0.00009 2.92787 R5 4.10414 0.00006 -0.00135 -0.00018 -0.00139 4.10276 R6 2.03443 0.00008 -0.00029 0.00022 -0.00007 2.03436 R7 2.48356 0.00175 0.00175 -0.00059 0.00154 2.48510 R8 2.02727 0.00031 0.00032 -0.00008 0.00030 2.02758 R9 2.03079 0.00003 0.00030 -0.00009 0.00021 2.03100 R10 8.22168 0.00022 0.06833 0.01192 0.08041 8.30209 R11 8.98253 0.00043 0.10326 0.00630 0.10912 9.09164 R12 9.84662 -0.00011 0.10018 0.00129 0.10149 9.94811 R13 2.02796 0.00088 0.00121 0.00042 0.00194 2.02990 R14 2.02823 -0.00010 -0.00003 0.00006 0.00003 2.02826 R15 2.48454 0.00069 0.00021 0.00066 0.00101 2.48555 R16 2.03453 0.00020 -0.00023 0.00014 -0.00009 2.03445 R17 2.85324 -0.00066 0.00050 -0.00108 -0.00075 2.85248 R18 2.05452 0.00001 0.00025 -0.00018 0.00007 2.05459 R19 2.04988 0.00002 -0.00068 0.00029 -0.00040 2.04948 A1 1.87675 -0.00013 0.00096 -0.00056 0.00038 1.87712 A2 1.91838 0.00006 -0.00222 0.00094 -0.00161 1.91678 A3 1.90629 0.00012 0.00178 -0.00042 0.00162 1.90791 A4 2.39541 0.00015 0.00181 -0.00016 0.00133 2.39675 A5 1.90802 0.00005 0.00106 -0.00054 0.00075 1.90878 A6 1.89239 0.00021 -0.00192 0.00017 -0.00190 1.89050 A7 1.64338 0.00027 -0.01334 0.00011 -0.01326 1.63012 A8 1.95998 -0.00030 0.00038 0.00036 0.00074 1.96073 A9 1.67875 -0.00038 0.01118 -0.00005 0.01153 1.69028 A10 2.01732 -0.00017 0.00005 0.00001 0.00020 2.01751 A11 2.17346 0.00008 -0.00121 0.00068 -0.00081 2.17265 A12 2.09240 0.00009 0.00117 -0.00068 0.00062 2.09302 A13 2.13131 -0.00001 0.00210 -0.00104 0.00034 2.13165 A14 2.12153 0.00015 -0.00067 0.00044 0.00081 2.12234 A15 1.00801 -0.00019 -0.03249 -0.00898 -0.04173 0.96628 A16 0.87858 -0.00016 -0.03638 -0.00887 -0.04498 0.83359 A17 2.03034 -0.00014 -0.00143 0.00060 -0.00115 2.02919 A18 2.01917 -0.00028 -0.00889 -0.00241 -0.01094 2.00823 A19 1.69685 0.00045 0.03860 0.01086 0.04925 1.74610 A20 1.91444 0.00055 0.03395 0.01081 0.04385 1.95829 A21 1.97417 -0.00026 -0.00067 -0.00181 -0.00236 1.97181 A22 0.89509 0.00032 -0.01532 0.00306 -0.01222 0.88287 A23 2.03007 0.00000 -0.00176 0.00059 -0.00146 2.02861 A24 2.12173 0.00026 0.00241 0.00024 0.00313 2.12486 A25 2.13138 -0.00026 -0.00065 -0.00082 -0.00169 2.12970 A26 1.18814 0.00010 -0.02245 0.00328 -0.01897 1.16917 A27 2.08878 0.00033 0.00065 0.00036 0.00098 2.08976 A28 2.18286 -0.00043 -0.00054 -0.00129 -0.00177 2.18109 A29 2.01149 0.00010 -0.00013 0.00095 0.00080 2.01229 A30 1.95406 0.00009 0.00215 -0.00092 0.00101 1.95507 A31 1.89088 -0.00001 -0.00051 -0.00047 -0.00110 1.88978 A32 1.90316 0.00000 -0.00017 0.00135 0.00149 1.90466 A33 1.92241 -0.00007 -0.00106 0.00060 -0.00042 1.92199 A34 1.87466 0.00017 -0.00057 0.00035 -0.00030 1.87436 D1 -3.06789 0.00012 -0.03342 -0.01150 -0.04500 -3.11289 D2 0.07808 0.00012 -0.03594 -0.01322 -0.04923 0.02885 D3 -1.01176 0.00003 -0.03293 -0.01195 -0.04504 -1.05680 D4 2.13421 0.00002 -0.03544 -0.01367 -0.04927 2.08494 D5 1.08936 0.00013 -0.03439 -0.01188 -0.04644 1.04292 D6 -2.04786 0.00012 -0.03690 -0.01359 -0.05067 -2.09852 D7 0.67459 0.00018 -0.04297 -0.01194 -0.05491 0.61968 D8 -2.46262 0.00018 -0.04549 -0.01366 -0.05914 -2.52176 D9 -1.01251 0.00012 -0.02785 -0.00104 -0.02913 -1.04164 D10 1.08684 0.00017 -0.02707 -0.00024 -0.02737 1.05947 D11 -3.05275 0.00009 -0.02891 -0.00023 -0.02941 -3.08216 D12 -0.95340 0.00015 -0.02812 0.00057 -0.02765 -0.98105 D13 1.12030 0.00008 -0.02917 0.00010 -0.02954 1.09076 D14 -3.06353 0.00013 -0.02839 0.00091 -0.02778 -3.09131 D15 -3.13902 -0.00016 0.00370 0.00111 0.00469 -3.13433 D16 0.00644 -0.00007 0.00292 0.00015 0.00288 0.00932 D17 1.36262 0.00029 0.03239 0.00823 0.04045 1.40307 D18 1.58168 0.00050 0.02909 0.00989 0.03908 1.62076 D19 0.00713 -0.00016 0.00109 -0.00068 0.00029 0.00741 D20 -3.13060 -0.00007 0.00031 -0.00164 -0.00152 -3.13212 D21 -1.77442 0.00029 0.02978 0.00644 0.03605 -1.73837 D22 -1.55536 0.00049 0.02648 0.00810 0.03468 -1.52068 D23 3.11710 0.00018 -0.02231 -0.00320 -0.02475 3.09235 D24 -1.18511 0.00005 -0.02487 -0.00265 -0.02664 -1.21175 D25 1.14127 0.00010 -0.02008 -0.00083 -0.02104 1.12024 D26 3.12225 -0.00002 -0.02263 -0.00027 -0.02293 3.09932 D27 -1.02040 0.00011 -0.03949 -0.00763 -0.04759 -1.06799 D28 0.96058 -0.00001 -0.04205 -0.00707 -0.04948 0.91110 D29 0.94204 -0.00030 0.02848 -0.00079 0.02787 0.96992 D30 -2.02648 0.00044 -0.01017 0.00427 -0.00635 -2.03282 D31 1.11817 0.00030 -0.00337 0.00160 -0.00223 1.11594 D32 -1.65613 -0.00005 0.01187 -0.00204 0.00944 -1.64669 D33 1.49724 -0.00011 0.01359 -0.00507 0.00796 1.50520 D34 -3.13926 0.00012 -0.00415 0.00057 -0.00377 3.14015 D35 0.01411 0.00005 -0.00243 -0.00247 -0.00525 0.00885 D36 0.00557 -0.00003 0.00305 -0.00225 0.00058 0.00615 D37 -3.12425 -0.00010 0.00477 -0.00529 -0.00090 -3.12515 D38 -2.23340 0.00021 -0.00607 0.00610 -0.00011 -2.23350 D39 1.95761 0.00016 -0.00668 0.00637 -0.00037 1.95724 D40 -0.09545 0.00000 -0.00528 0.00479 -0.00065 -0.09610 D41 0.91950 0.00014 -0.00442 0.00318 -0.00153 0.91797 D42 -1.17267 0.00010 -0.00503 0.00346 -0.00179 -1.17446 D43 3.05745 -0.00007 -0.00363 0.00187 -0.00207 3.05538 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.131939 0.001800 NO RMS Displacement 0.029998 0.001200 NO Predicted change in Energy=-3.039144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164190 0.719105 2.403578 2 1 0 0.142273 1.751199 2.737439 3 1 0 1.139011 0.312521 2.659450 4 6 0 -0.908638 -0.070500 3.111610 5 1 0 -0.951752 -1.118361 2.868593 6 6 0 -1.759362 0.437962 3.975968 7 1 0 -2.504512 -0.160896 4.463143 8 1 0 -1.746126 1.481735 4.231829 9 6 0 -2.163642 0.724204 -0.389294 10 1 0 -2.009561 -0.265723 -0.776801 11 1 0 -3.066175 1.218146 -0.694980 12 6 0 -1.289630 1.299098 0.407950 13 1 0 -1.476199 2.293269 0.776524 14 6 0 0.007569 0.675473 0.862772 15 1 0 0.838660 1.218957 0.420044 16 1 0 0.069910 -0.350428 0.516565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084970 0.000000 3 H 1.086764 1.751959 0.000000 4 C 1.508557 2.136119 2.131670 0.000000 5 H 2.199510 3.073835 2.542136 1.076536 0.000000 6 C 2.500300 2.621976 3.185831 1.315059 2.073802 7 H 3.483988 3.693187 4.093005 2.093233 2.422889 8 H 2.751983 2.423193 3.487614 2.089428 3.041371 9 C 3.635789 4.018510 4.513517 3.803015 3.934151 10 H 3.976165 4.587837 4.696349 4.045972 3.890353 11 H 4.503927 4.728614 5.454901 4.561327 4.757005 12 C 2.536240 2.771509 3.455558 3.054625 3.465982 13 H 2.795742 2.599708 3.782604 3.370780 4.036212 14 C 1.549361 2.165573 2.154054 2.540312 2.856826 15 H 2.153874 2.477611 2.434497 3.458364 3.829363 16 H 2.171085 3.058489 2.484841 2.787503 2.676854 6 7 8 9 10 6 C 0.000000 7 H 1.072948 0.000000 8 H 1.074757 1.823976 0.000000 9 C 4.393278 4.944263 4.701377 0.000000 10 H 4.811090 5.264311 5.311250 1.074178 0.000000 11 H 4.912657 5.368747 5.107392 1.073307 1.823457 12 C 3.700399 4.477958 3.855359 1.315294 2.090598 13 H 3.709284 4.546593 3.559576 2.072118 3.040679 14 C 3.587540 4.469086 3.882789 2.506831 2.764572 15 H 4.472613 5.424706 4.613012 3.148591 3.427692 16 H 3.991900 4.715829 4.523051 2.638971 2.450340 11 12 13 14 15 11 H 0.000000 12 C 2.092635 0.000000 13 H 2.418520 1.076583 0.000000 14 C 3.488407 1.509468 2.196877 0.000000 15 H 4.060913 2.129832 2.576780 1.087242 0.000000 16 H 3.709891 2.140346 3.073624 1.084536 1.750218 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 -0.776889 -1.074931 0.156808 2 1 0 -0.946106 -1.066269 1.228466 3 1 0 -1.196201 -1.998356 -0.233734 4 6 0 -1.475090 0.100492 -0.480876 5 1 0 -1.390415 0.166546 -1.552041 6 6 0 -2.154411 1.011539 0.180861 7 1 0 -2.642478 1.829797 -0.312556 8 1 0 -2.249064 0.976686 1.250874 9 6 0 2.221567 0.949491 -0.203660 10 1 0 2.435459 0.802030 -1.245948 11 1 0 2.695168 1.791923 0.263244 12 6 0 1.430112 0.136866 0.462102 13 1 0 1.239007 0.314457 1.506598 14 6 0 0.747298 -1.076331 -0.121345 15 1 0 1.173936 -1.972841 0.321765 16 1 0 0.925172 -1.126719 -1.190008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7597245 2.1889635 1.7858335 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 218.8312161214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.72D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003440 0.003205 -0.002559 Ang= -0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723003. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691571309 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279631 -0.000217437 0.000068861 2 1 0.000109570 -0.000041898 0.000144838 3 1 0.000029097 0.000243586 0.000336692 4 6 0.000752636 0.000184900 -0.000570022 5 1 0.000023181 -0.000055885 -0.000068495 6 6 -0.000458974 0.000547576 0.000735034 7 1 -0.000270082 -0.000301576 -0.000338692 8 1 -0.000007559 -0.000157331 0.000446573 9 6 0.000143516 -0.000100140 -0.000799409 10 1 -0.000208268 -0.000500097 0.000081989 11 1 -0.000042789 0.000096893 0.000464147 12 6 0.000610686 0.000081384 -0.000172069 13 1 -0.000035606 0.000123404 0.000083046 14 6 -0.000620626 0.000417907 -0.000431494 15 1 0.000054395 -0.000077732 0.000054401 16 1 -0.000358807 -0.000243555 -0.000035399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799409 RMS 0.000335485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798087 RMS 0.000184014 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -5.12D-05 DEPred=-3.04D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D+00 8.2987D-01 Trust test= 1.69D+00 RLast= 2.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00106 0.00401 0.01437 0.01889 Eigenvalues --- 0.02023 0.02293 0.02623 0.02883 0.03647 Eigenvalues --- 0.04138 0.05310 0.06033 0.06682 0.07330 Eigenvalues --- 0.08105 0.08417 0.09187 0.09961 0.10798 Eigenvalues --- 0.11090 0.11849 0.13335 0.14411 0.16095 Eigenvalues --- 0.16608 0.19089 0.21808 0.31073 0.34253 Eigenvalues --- 0.36519 0.36631 0.37231 0.37246 0.37321 Eigenvalues --- 0.37394 0.37650 0.37956 0.38960 0.42810 Eigenvalues --- 0.51146 0.70002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-8.12968796D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28406 -0.36918 -3.52675 2.35900 0.25288 Iteration 1 RMS(Cart)= 0.03390319 RMS(Int)= 0.00094040 Iteration 2 RMS(Cart)= 0.00095311 RMS(Int)= 0.00054650 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00054650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05030 0.00000 -0.00016 -0.00020 -0.00035 2.04995 R2 2.05369 0.00001 -0.00007 0.00016 0.00009 2.05377 R3 2.85076 -0.00003 0.00257 -0.00212 0.00039 2.85115 R4 2.92787 0.00034 0.00166 0.00100 0.00287 2.93074 R5 4.10276 0.00015 0.00141 -0.00353 -0.00228 4.10047 R6 2.03436 0.00007 0.00012 0.00006 0.00018 2.03454 R7 2.48510 0.00080 0.00113 -0.00070 0.00002 2.48512 R8 2.02758 0.00025 0.00067 -0.00036 0.00032 2.02790 R9 2.03100 -0.00005 0.00003 -0.00016 -0.00014 2.03086 R10 8.30209 0.00035 -0.02738 -0.02918 -0.05656 8.24554 R11 9.09164 0.00018 -0.10925 -0.04822 -0.15707 8.93457 R12 9.94811 -0.00021 -0.13851 -0.05846 -0.19712 9.75098 R13 2.02990 0.00030 0.00085 -0.00032 0.00015 2.03006 R14 2.02826 -0.00005 0.00016 0.00001 0.00017 2.02843 R15 2.48555 0.00012 -0.00018 0.00051 0.00019 2.48573 R16 2.03445 0.00015 0.00021 0.00009 0.00030 2.03475 R17 2.85248 -0.00045 -0.00036 -0.00143 -0.00154 2.85094 R18 2.05459 -0.00002 -0.00018 -0.00027 -0.00045 2.05414 R19 2.04948 0.00013 -0.00003 0.00052 0.00023 2.04970 A1 1.87712 -0.00015 0.00043 -0.00044 0.00011 1.87723 A2 1.91678 0.00010 0.00033 0.00099 0.00176 1.91853 A3 1.90791 0.00005 0.00263 -0.00038 0.00136 1.90927 A4 2.39675 0.00010 0.00075 0.00092 0.00282 2.39956 A5 1.90878 -0.00007 -0.00113 -0.00036 -0.00215 1.90663 A6 1.89050 0.00025 -0.00187 0.00213 0.00035 1.89084 A7 1.63012 0.00029 0.00589 0.00171 0.00726 1.63738 A8 1.96073 -0.00018 -0.00038 -0.00188 -0.00140 1.95933 A9 1.69028 -0.00029 -0.00711 -0.00298 -0.01039 1.67989 A10 2.01751 -0.00015 -0.00201 -0.00020 -0.00230 2.01521 A11 2.17265 0.00019 0.00302 0.00018 0.00339 2.17604 A12 2.09302 -0.00004 -0.00103 0.00002 -0.00109 2.09193 A13 2.13165 -0.00002 -0.00118 -0.00025 -0.00057 2.13108 A14 2.12234 0.00008 0.00134 -0.00026 -0.00054 2.12180 A15 0.96628 -0.00012 -0.01390 0.00253 -0.01025 0.95603 A16 0.83359 -0.00008 -0.00709 0.00329 -0.00359 0.83001 A17 2.02919 -0.00005 -0.00017 0.00051 0.00111 2.03030 A18 2.00823 -0.00023 -0.00710 -0.00395 -0.01143 1.99680 A19 1.74610 0.00031 0.01559 0.00307 0.01838 1.76448 A20 1.95829 0.00036 0.02015 0.00518 0.02710 1.98538 A21 1.97181 -0.00019 0.01046 0.00154 0.01172 1.98353 A22 0.88287 0.00021 0.04037 0.01062 0.05093 0.93380 A23 2.02861 0.00007 -0.00209 0.00114 -0.00057 2.02804 A24 2.12486 0.00008 0.00299 -0.00083 0.00223 2.12709 A25 2.12970 -0.00015 -0.00097 -0.00032 -0.00165 2.12804 A26 1.16917 0.00019 0.04862 0.01103 0.05950 1.22867 A27 2.08976 0.00011 -0.00110 0.00071 -0.00006 2.08970 A28 2.18109 -0.00020 0.00062 0.00035 0.00028 2.18137 A29 2.01229 0.00009 0.00054 -0.00104 -0.00018 2.01211 A30 1.95507 0.00017 -0.00131 0.00120 0.00134 1.95641 A31 1.88978 -0.00002 0.00024 0.00065 0.00066 1.89044 A32 1.90466 -0.00001 0.00140 0.00045 0.00110 1.90576 A33 1.92199 -0.00015 -0.00117 0.00092 -0.00097 1.92102 A34 1.87436 0.00019 0.00099 0.00025 0.00157 1.87592 D1 -3.11289 0.00009 -0.02530 -0.00063 -0.02580 -3.13870 D2 0.02885 0.00011 -0.02718 0.00047 -0.02679 0.00206 D3 -1.05680 -0.00008 -0.02526 -0.00079 -0.02592 -1.08271 D4 2.08494 -0.00006 -0.02714 0.00030 -0.02690 2.05804 D5 1.04292 0.00008 -0.02863 0.00044 -0.02784 1.01508 D6 -2.09852 0.00010 -0.03051 0.00153 -0.02882 -2.12735 D7 0.61968 0.00012 -0.02174 -0.00011 -0.02226 0.59742 D8 -2.52176 0.00014 -0.02362 0.00099 -0.02325 -2.54501 D9 -1.04164 0.00003 0.01595 0.00118 0.01734 -1.02430 D10 1.05947 0.00010 0.01704 0.00291 0.01998 1.07945 D11 -3.08216 0.00004 0.01505 0.00072 0.01626 -3.06589 D12 -0.98105 0.00011 0.01614 0.00245 0.01890 -0.96214 D13 1.09076 0.00007 0.01798 0.00091 0.01960 1.11036 D14 -3.09131 0.00014 0.01907 0.00264 0.02224 -3.06907 D15 -3.13433 -0.00018 -0.00087 -0.00071 -0.00112 -3.13546 D16 0.00932 -0.00012 0.00320 -0.00343 -0.00007 0.00925 D17 1.40307 0.00017 0.01602 0.00306 0.01902 1.42209 D18 1.62076 0.00029 0.03135 0.00631 0.03809 1.65884 D19 0.00741 -0.00016 -0.00283 0.00043 -0.00215 0.00527 D20 -3.13212 -0.00010 0.00123 -0.00229 -0.00109 -3.13321 D21 -1.73837 0.00019 0.01406 0.00420 0.01799 -1.72038 D22 -1.52068 0.00031 0.02939 0.00745 0.03706 -1.48362 D23 3.09235 0.00018 0.01684 0.00439 0.01994 3.11229 D24 -1.21175 0.00014 0.01358 0.00401 0.01684 -1.19491 D25 1.12024 0.00011 0.01458 0.00197 0.01629 1.13653 D26 3.09932 0.00007 0.01132 0.00159 0.01319 3.11251 D27 -1.06799 0.00008 0.00645 0.00137 0.00844 -1.05954 D28 0.91110 0.00004 0.00319 0.00099 0.00534 0.91644 D29 0.96992 -0.00021 -0.03219 -0.00549 -0.03745 0.93247 D30 -2.03282 0.00035 0.01966 0.00616 0.02616 -2.00666 D31 1.11594 0.00015 0.01620 0.00638 0.02323 1.13917 D32 -1.64669 -0.00009 -0.04003 -0.00714 -0.04628 -1.69296 D33 1.50520 -0.00018 -0.04679 -0.00945 -0.05494 1.45026 D34 3.14015 0.00009 0.00102 0.00101 0.00200 -3.14103 D35 0.00885 0.00000 -0.00573 -0.00131 -0.00666 0.00220 D36 0.00615 -0.00012 -0.00261 0.00123 -0.00110 0.00505 D37 -3.12515 -0.00021 -0.00937 -0.00108 -0.00976 -3.13491 D38 -2.23350 0.00012 0.05664 0.01542 0.07199 -2.16152 D39 1.95724 0.00005 0.05623 0.01354 0.06958 2.02683 D40 -0.09610 -0.00009 0.05488 0.01244 0.06759 -0.02851 D41 0.91797 0.00003 0.05016 0.01319 0.06367 0.98164 D42 -1.17446 -0.00004 0.04975 0.01131 0.06126 -1.11320 D43 3.05538 -0.00018 0.04840 0.01020 0.05927 3.11465 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.164064 0.001800 NO RMS Displacement 0.033837 0.001200 NO Predicted change in Energy=-5.095944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157343 0.730183 2.402464 2 1 0 0.123128 1.761962 2.735659 3 1 0 1.132018 0.331181 2.670719 4 6 0 -0.916116 -0.070423 3.097507 5 1 0 -0.960358 -1.113100 2.832933 6 6 0 -1.765068 0.419123 3.974455 7 1 0 -2.510109 -0.190462 4.448691 8 1 0 -1.750494 1.457002 4.252920 9 6 0 -2.171330 0.718063 -0.359643 10 1 0 -2.053820 -0.297367 -0.689982 11 1 0 -3.067357 1.218173 -0.674620 12 6 0 -1.265994 1.315620 0.384368 13 1 0 -1.419299 2.334640 0.696565 14 6 0 0.018803 0.682758 0.858514 15 1 0 0.860998 1.214778 0.423500 16 1 0 0.073672 -0.346371 0.520340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084784 0.000000 3 H 1.086810 1.751916 0.000000 4 C 1.508765 2.137428 2.130326 0.000000 5 H 2.198238 3.073985 2.547606 1.076630 0.000000 6 C 2.502714 2.627378 3.178138 1.315071 2.073243 7 H 3.485675 3.698699 4.086365 2.093064 2.421499 8 H 2.755412 2.430131 3.475587 2.089065 3.040740 9 C 3.612769 3.991886 4.499431 3.761537 3.874552 10 H 3.938061 4.551369 4.673216 3.961180 3.777832 11 H 4.483890 4.701586 5.441765 4.529598 4.709268 12 C 2.537978 2.767210 3.456440 3.066700 3.462306 13 H 2.823149 2.620104 3.797414 3.435410 4.081863 14 C 1.550878 2.167773 2.155677 2.540560 2.842919 15 H 2.155518 2.487959 2.429854 3.458351 3.813360 16 H 2.169876 3.058620 2.490644 2.774459 2.646730 6 7 8 9 10 6 C 0.000000 7 H 1.073117 0.000000 8 H 1.074685 1.824687 0.000000 9 C 4.363349 4.905126 4.690295 0.000000 10 H 4.727972 5.159999 5.253770 1.074259 0.000000 11 H 4.893704 5.342574 5.106057 1.073399 1.823282 12 C 3.733832 4.509414 3.901335 1.315393 2.092039 13 H 3.812260 4.652360 3.677988 2.072305 3.041808 14 C 3.600109 4.477419 3.905363 2.506359 2.766632 15 H 4.487601 5.435183 4.641445 3.170970 3.467360 16 H 3.987212 4.704484 4.529005 2.635797 2.448163 11 12 13 14 15 11 H 0.000000 12 C 2.091856 0.000000 13 H 2.417177 1.076742 0.000000 14 C 3.487342 1.508652 2.196152 0.000000 15 H 4.078953 2.129740 2.555075 1.087002 0.000000 16 H 3.706992 2.139020 3.073734 1.084656 1.751127 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 -0.765817 -1.076813 0.150634 2 1 0 -0.927019 -1.078017 1.223373 3 1 0 -1.191223 -1.994953 -0.245856 4 6 0 -1.465646 0.105364 -0.473120 5 1 0 -1.365595 0.191571 -1.541619 6 6 0 -2.163635 0.998726 0.193308 7 1 0 -2.649835 1.821918 -0.294079 8 1 0 -2.275073 0.943590 1.260776 9 6 0 2.181976 0.982336 -0.199389 10 1 0 2.334487 0.899991 -1.259574 11 1 0 2.661218 1.811536 0.285318 12 6 0 1.453355 0.113335 0.467101 13 1 0 1.322869 0.229340 1.529593 14 6 0 0.757348 -1.078947 -0.141232 15 1 0 1.182926 -1.990084 0.271426 16 1 0 0.921760 -1.098896 -1.213169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7077873 2.2023427 1.7917133 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 218.8440037185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008696 -0.002061 -0.003601 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691641078 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133745 -0.000141484 -0.000161373 2 1 0.000072939 0.000038684 0.000213604 3 1 0.000112229 0.000233892 0.000096216 4 6 0.000590116 0.000037274 -0.000671177 5 1 0.000031786 -0.000078787 -0.000027734 6 6 -0.000278761 0.000660990 0.000488661 7 1 -0.000085943 -0.000185933 -0.000254743 8 1 -0.000175777 -0.000112269 0.000429413 9 6 -0.000067580 0.000138668 -0.000762569 10 1 0.000013751 -0.000345743 0.000171882 11 1 0.000026380 0.000081582 0.000298761 12 6 0.000284833 -0.000058896 0.000328941 13 1 -0.000081014 0.000044105 0.000060598 14 6 -0.000238619 -0.000016746 -0.000079230 15 1 0.000100390 -0.000147463 0.000009525 16 1 -0.000170985 -0.000147874 -0.000140775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762569 RMS 0.000262666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786395 RMS 0.000135153 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -6.98D-05 DEPred=-5.10D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D+00 1.0425D+00 Trust test= 1.37D+00 RLast= 3.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00119 0.00341 0.01395 0.01887 Eigenvalues --- 0.01997 0.02264 0.02585 0.02915 0.03575 Eigenvalues --- 0.04193 0.04297 0.06068 0.06566 0.07421 Eigenvalues --- 0.08171 0.08238 0.09155 0.09966 0.10777 Eigenvalues --- 0.10905 0.11676 0.12153 0.13552 0.16079 Eigenvalues --- 0.16672 0.19112 0.21030 0.31074 0.34106 Eigenvalues --- 0.36336 0.36724 0.37233 0.37236 0.37311 Eigenvalues --- 0.37428 0.37557 0.38056 0.38809 0.41863 Eigenvalues --- 0.50911 0.68621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.32542176D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92681 1.38764 -1.35629 -1.99273 2.03457 Iteration 1 RMS(Cart)= 0.01661337 RMS(Int)= 0.00052173 Iteration 2 RMS(Cart)= 0.00020314 RMS(Int)= 0.00049492 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 0.00010 0.00003 0.00003 0.00005 2.05000 R2 2.05377 0.00004 -0.00008 0.00024 0.00016 2.05393 R3 2.85115 -0.00017 0.00128 -0.00143 -0.00012 2.85103 R4 2.93074 -0.00010 0.00201 -0.00077 0.00154 2.93228 R5 4.10047 0.00017 0.00145 -0.00034 0.00093 4.10140 R6 2.03454 0.00008 0.00024 0.00003 0.00027 2.03480 R7 2.48512 0.00079 0.00119 0.00027 0.00124 2.48636 R8 2.02790 0.00011 0.00063 -0.00042 0.00038 2.02828 R9 2.03086 0.00000 -0.00004 -0.00005 -0.00009 2.03077 R10 8.24554 0.00013 -0.00432 0.00165 -0.00248 8.24306 R11 8.93457 0.00009 -0.04994 -0.00073 -0.05051 8.88406 R12 9.75098 -0.00015 -0.06676 -0.00525 -0.07227 9.67871 R13 2.03006 0.00022 0.00136 -0.00042 0.00088 2.03094 R14 2.02843 -0.00007 0.00010 -0.00009 0.00001 2.02844 R15 2.48573 0.00011 0.00055 -0.00016 0.00027 2.48601 R16 2.03475 0.00007 0.00029 -0.00006 0.00022 2.03497 R17 2.85094 -0.00016 -0.00109 -0.00036 -0.00129 2.84965 R18 2.05414 0.00000 -0.00014 -0.00003 -0.00017 2.05396 R19 2.04970 0.00006 0.00014 0.00028 0.00019 2.04990 A1 1.87723 -0.00013 -0.00028 -0.00061 -0.00080 1.87644 A2 1.91853 0.00000 0.00055 0.00014 0.00102 1.91956 A3 1.90927 0.00011 0.00158 0.00079 0.00178 1.91105 A4 2.39956 0.00008 0.00008 0.00088 0.00192 2.40148 A5 1.90663 0.00006 -0.00054 0.00079 -0.00019 1.90643 A6 1.89084 0.00002 -0.00101 0.00039 -0.00061 1.89024 A7 1.63738 0.00013 0.00569 0.00016 0.00554 1.64292 A8 1.95933 -0.00006 -0.00032 -0.00147 -0.00123 1.95810 A9 1.67989 -0.00010 -0.00594 -0.00115 -0.00740 1.67249 A10 2.01521 -0.00010 -0.00154 -0.00062 -0.00231 2.01290 A11 2.17604 0.00014 0.00269 0.00092 0.00393 2.17997 A12 2.09193 -0.00004 -0.00117 -0.00030 -0.00162 2.09031 A13 2.13108 -0.00011 -0.00206 -0.00107 -0.00218 2.12890 A14 2.12180 0.00021 0.00206 0.00121 0.00170 2.12350 A15 0.95603 -0.00012 -0.00855 -0.00203 -0.00968 0.94635 A16 0.83001 -0.00013 -0.00358 -0.00205 -0.00519 0.82482 A17 2.03030 -0.00010 -0.00001 -0.00014 0.00048 2.03078 A18 1.99680 -0.00014 -0.00323 -0.00249 -0.00612 1.99068 A19 1.76448 0.00028 0.00855 0.00493 0.01337 1.77785 A20 1.98538 0.00031 0.01048 0.00490 0.01674 2.00212 A21 1.98353 -0.00014 0.00429 0.00037 0.00432 1.98785 A22 0.93380 0.00003 0.02224 -0.00104 0.02110 0.95489 A23 2.02804 0.00013 -0.00127 0.00164 0.00050 2.02854 A24 2.12709 -0.00009 0.00330 -0.00173 0.00212 2.12921 A25 2.12804 -0.00004 -0.00208 0.00009 -0.00261 2.12544 A26 1.22867 0.00007 0.02800 0.00117 0.02903 1.25770 A27 2.08970 0.00007 -0.00077 0.00004 -0.00030 2.08940 A28 2.18137 -0.00023 0.00009 0.00043 -0.00039 2.18098 A29 2.01211 0.00016 0.00073 -0.00048 0.00068 2.01279 A30 1.95641 -0.00006 -0.00088 -0.00018 0.00033 1.95674 A31 1.89044 -0.00006 -0.00054 0.00043 -0.00031 1.89013 A32 1.90576 0.00007 0.00173 0.00026 0.00139 1.90715 A33 1.92102 -0.00013 -0.00069 0.00007 -0.00133 1.91969 A34 1.87592 0.00004 0.00078 -0.00070 0.00036 1.87628 D1 -3.13870 0.00009 -0.01520 -0.00311 -0.01831 3.12618 D2 0.00206 0.00009 -0.01642 -0.00321 -0.01979 -0.01774 D3 -1.08271 -0.00003 -0.01554 -0.00330 -0.01879 -1.10150 D4 2.05804 -0.00003 -0.01675 -0.00340 -0.02028 2.03776 D5 1.01508 -0.00001 -0.01738 -0.00322 -0.02047 0.99461 D6 -2.12735 -0.00001 -0.01860 -0.00332 -0.02196 -2.14930 D7 0.59742 0.00008 -0.01172 -0.00343 -0.01558 0.58184 D8 -2.54501 0.00007 -0.01293 -0.00353 -0.01707 -2.56208 D9 -1.02430 0.00005 0.01361 -0.00037 0.01329 -1.01101 D10 1.07945 0.00005 0.01486 0.00013 0.01503 1.09447 D11 -3.06589 0.00013 0.01364 -0.00030 0.01360 -3.05229 D12 -0.96214 0.00013 0.01489 0.00020 0.01534 -0.94680 D13 1.11036 0.00009 0.01521 -0.00063 0.01502 1.12539 D14 -3.06907 0.00009 0.01646 -0.00013 0.01676 -3.05231 D15 -3.13546 -0.00009 -0.00155 -0.00051 -0.00162 -3.13707 D16 0.00925 -0.00005 0.00090 -0.00135 -0.00037 0.00889 D17 1.42209 0.00010 0.00707 0.00322 0.01028 1.43237 D18 1.65884 0.00015 0.01623 0.00364 0.01982 1.67866 D19 0.00527 -0.00009 -0.00282 -0.00061 -0.00316 0.00210 D20 -3.13321 -0.00005 -0.00037 -0.00145 -0.00191 -3.13512 D21 -1.72038 0.00009 0.00581 0.00311 0.00874 -1.71164 D22 -1.48362 0.00015 0.01496 0.00354 0.01827 -1.46535 D23 3.11229 0.00002 0.01294 0.00112 0.01286 3.12515 D24 -1.19491 0.00006 0.01023 0.00084 0.01060 -1.18431 D25 1.13653 0.00010 0.01263 0.00140 0.01378 1.15031 D26 3.11251 0.00014 0.00992 0.00112 0.01152 3.12404 D27 -1.05954 0.00010 0.00727 -0.00047 0.00731 -1.05224 D28 0.91644 0.00014 0.00457 -0.00075 0.00505 0.92149 D29 0.93247 -0.00004 -0.02269 0.00068 -0.02151 0.91096 D30 -2.00666 0.00017 0.01199 -0.00042 0.01130 -1.99536 D31 1.13917 0.00002 0.00755 -0.00149 0.00597 1.14514 D32 -1.69296 0.00003 -0.02369 0.00016 -0.02249 -1.71545 D33 1.45026 0.00007 -0.02861 0.00100 -0.02630 1.42397 D34 -3.14103 0.00004 0.00069 0.00118 0.00176 -3.13926 D35 0.00220 0.00008 -0.00423 0.00202 -0.00205 0.00015 D36 0.00505 -0.00011 -0.00400 0.00005 -0.00387 0.00118 D37 -3.13491 -0.00008 -0.00892 0.00089 -0.00768 3.14059 D38 -2.16152 -0.00014 0.02896 -0.00189 0.02719 -2.13433 D39 2.02683 -0.00006 0.02905 -0.00248 0.02643 2.05326 D40 -0.02851 -0.00007 0.02747 -0.00183 0.02595 -0.00256 D41 0.98164 -0.00010 0.02424 -0.00108 0.02353 1.00517 D42 -1.11320 -0.00003 0.02433 -0.00168 0.02278 -1.09042 D43 3.11465 -0.00004 0.02275 -0.00102 0.02229 3.13694 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.076061 0.001800 NO RMS Displacement 0.016609 0.001200 NO Predicted change in Energy=-1.331791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151955 0.738520 2.401559 2 1 0 0.109797 1.771031 2.731655 3 1 0 1.127830 0.346845 2.676509 4 6 0 -0.919791 -0.067817 3.092474 5 1 0 -0.965000 -1.107294 2.815199 6 6 0 -1.765705 0.408759 3.980413 7 1 0 -2.508729 -0.209684 4.446739 8 1 0 -1.751688 1.442101 4.275124 9 6 0 -2.172574 0.717200 -0.351642 10 1 0 -2.073513 -0.308898 -0.655525 11 1 0 -3.064825 1.222100 -0.669705 12 6 0 -1.254206 1.322079 0.370413 13 1 0 -1.392136 2.351089 0.656315 14 6 0 0.022401 0.683182 0.856274 15 1 0 0.872001 1.205155 0.423721 16 1 0 0.070200 -0.348606 0.524866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084813 0.000000 3 H 1.086893 1.751495 0.000000 4 C 1.508702 2.138131 2.130193 0.000000 5 H 2.196751 3.073585 2.552194 1.076772 0.000000 6 C 2.505782 2.633001 3.174357 1.315725 2.072986 7 H 3.487276 3.704245 4.082647 2.092579 2.418828 8 H 2.762088 2.440414 3.470847 2.090590 3.041328 9 C 3.603333 3.978253 4.494388 3.748020 3.849142 10 H 3.923716 4.534967 4.667016 3.928955 3.729901 11 H 4.473722 4.684955 5.435216 4.518744 4.688272 12 C 2.538382 2.763607 3.455901 3.074615 3.458681 13 H 2.833809 2.626653 3.801106 3.465413 4.099224 14 C 1.551694 2.169817 2.156003 2.540141 2.831635 15 H 2.155935 2.495541 2.424293 3.457342 3.800152 16 H 2.170369 3.060121 2.496357 2.766141 2.625428 6 7 8 9 10 6 C 0.000000 7 H 1.073320 0.000000 8 H 1.074638 1.825091 0.000000 9 C 4.362039 4.898630 4.702083 0.000000 10 H 4.701244 5.121753 5.242219 1.074725 0.000000 11 H 4.896206 5.342027 5.120943 1.073406 1.823967 12 C 3.758708 4.531728 3.938103 1.315539 2.093776 13 H 3.868053 4.708679 3.748508 2.072355 3.043144 14 C 3.610108 4.482775 3.925798 2.505620 2.768142 15 H 4.499089 5.442038 4.666175 3.179422 3.483271 16 H 3.985594 4.695877 4.537658 2.633294 2.447530 11 12 13 14 15 11 H 0.000000 12 C 2.090498 0.000000 13 H 2.414712 1.076860 0.000000 14 C 3.485687 1.507971 2.196091 0.000000 15 H 4.085886 2.130086 2.548251 1.086911 0.000000 16 H 3.704389 2.137544 3.073119 1.084759 1.751367 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 -0.758638 -1.076440 0.150305 2 1 0 -0.913640 -1.080518 1.223980 3 1 0 -1.186088 -1.994096 -0.245334 4 6 0 -1.462340 0.106369 -0.467715 5 1 0 -1.351862 0.202325 -1.534497 6 6 0 -2.176272 0.989249 0.197083 7 1 0 -2.661193 1.812463 -0.291985 8 1 0 -2.301832 0.926235 1.262499 9 6 0 2.168105 0.996954 -0.194984 10 1 0 2.292861 0.946293 -1.261240 11 1 0 2.647905 1.819625 0.300198 12 6 0 1.466446 0.103175 0.467947 13 1 0 1.363591 0.190695 1.536304 14 6 0 0.763078 -1.077242 -0.153233 15 1 0 1.189047 -1.996476 0.240387 16 1 0 0.918937 -1.078934 -1.226735 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7023331 2.2001045 1.7899606 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 218.7777664089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004077 -0.000805 -0.002168 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691656333 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220917 -0.000084361 -0.000223218 2 1 0.000023099 0.000046600 0.000082356 3 1 0.000052548 0.000106659 0.000079320 4 6 0.000072045 0.000025392 -0.000122322 5 1 -0.000036335 -0.000039369 -0.000009272 6 6 0.000213318 0.000298270 -0.000251568 7 1 0.000073047 -0.000031497 -0.000134477 8 1 -0.000156619 -0.000077594 0.000278027 9 6 -0.000335026 0.000187511 -0.000427205 10 1 0.000150852 0.000082079 0.000269148 11 1 0.000040663 -0.000020924 -0.000034003 12 6 0.000028783 -0.000198574 0.000335747 13 1 -0.000081499 -0.000057294 0.000074337 14 6 0.000114753 -0.000002933 0.000155206 15 1 0.000047739 -0.000120441 -0.000070035 16 1 0.000013550 -0.000113526 -0.000002040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427205 RMS 0.000155790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201042 RMS 0.000074766 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -1.53D-05 DEPred=-1.33D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D+00 4.3784D-01 Trust test= 1.15D+00 RLast= 1.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00131 0.00301 0.01344 0.01859 Eigenvalues --- 0.01955 0.02113 0.02581 0.02818 0.03494 Eigenvalues --- 0.04003 0.04323 0.06083 0.06599 0.07359 Eigenvalues --- 0.08133 0.08374 0.09305 0.09961 0.10487 Eigenvalues --- 0.10911 0.11393 0.12228 0.13555 0.16083 Eigenvalues --- 0.16662 0.19213 0.21010 0.30962 0.34165 Eigenvalues --- 0.36378 0.36799 0.37232 0.37237 0.37302 Eigenvalues --- 0.37404 0.37562 0.38084 0.38817 0.42539 Eigenvalues --- 0.51645 0.69783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.76904830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45402 -0.91086 0.64885 -0.16351 -0.02851 Iteration 1 RMS(Cart)= 0.01394823 RMS(Int)= 0.00030244 Iteration 2 RMS(Cart)= 0.00012836 RMS(Int)= 0.00028551 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05000 0.00007 0.00017 0.00001 0.00018 2.05018 R2 2.05393 0.00003 0.00008 0.00007 0.00016 2.05409 R3 2.85103 -0.00020 -0.00012 -0.00069 -0.00086 2.85018 R4 2.93228 -0.00017 -0.00068 -0.00020 -0.00114 2.93113 R5 4.10140 0.00003 0.00117 -0.00139 -0.00020 4.10120 R6 2.03480 0.00004 0.00002 0.00008 0.00010 2.03491 R7 2.48636 0.00000 0.00083 -0.00059 0.00005 2.48641 R8 2.02828 -0.00002 0.00008 -0.00020 -0.00033 2.02795 R9 2.03077 0.00000 0.00007 -0.00008 -0.00002 2.03075 R10 8.24306 0.00000 0.04046 0.01250 0.05267 8.29573 R11 8.88406 -0.00004 0.06995 0.01473 0.08511 8.96917 R12 9.67871 -0.00011 0.07670 0.01238 0.08922 9.76793 R13 2.03094 -0.00010 0.00068 -0.00049 -0.00025 2.03068 R14 2.02844 -0.00003 -0.00007 -0.00006 -0.00013 2.02831 R15 2.48601 0.00012 0.00021 0.00017 0.00023 2.48624 R16 2.03497 -0.00002 -0.00006 0.00000 -0.00006 2.03491 R17 2.84965 0.00015 0.00001 0.00003 0.00006 2.84971 R18 2.05396 0.00001 0.00014 -0.00003 0.00011 2.05408 R19 2.04990 0.00007 -0.00010 0.00038 0.00034 2.05023 A1 1.87644 -0.00006 -0.00031 -0.00030 -0.00058 1.87586 A2 1.91956 -0.00002 -0.00068 0.00041 -0.00021 1.91935 A3 1.91105 0.00005 0.00052 0.00014 0.00045 1.91150 A4 2.40148 0.00004 -0.00014 0.00062 0.00042 2.40190 A5 1.90643 0.00001 0.00103 -0.00038 0.00043 1.90687 A6 1.89024 0.00001 -0.00084 0.00070 -0.00007 1.89016 A7 1.64292 0.00002 -0.00361 -0.00021 -0.00375 1.63917 A8 1.95810 0.00000 0.00025 -0.00056 -0.00004 1.95805 A9 1.67249 0.00001 0.00384 -0.00039 0.00354 1.67604 A10 2.01290 0.00003 0.00006 -0.00010 0.00007 2.01297 A11 2.17997 0.00000 0.00002 0.00051 0.00032 2.18029 A12 2.09031 -0.00003 -0.00009 -0.00041 -0.00039 2.08992 A13 2.12890 -0.00011 -0.00061 -0.00099 -0.00191 2.12699 A14 2.12350 0.00019 0.00114 0.00122 0.00271 2.12621 A15 0.94635 0.00002 -0.00833 -0.00369 -0.01189 0.93446 A16 0.82482 -0.00002 -0.01003 -0.00389 -0.01423 0.81059 A17 2.03078 -0.00008 -0.00053 -0.00023 -0.00080 2.02998 A18 1.99068 -0.00005 0.00014 -0.00178 -0.00173 1.98896 A19 1.77785 0.00015 0.00786 0.00561 0.01330 1.79116 A20 2.00212 0.00014 0.00435 0.00499 0.00947 2.01159 A21 1.98785 0.00004 -0.00375 0.00039 -0.00324 1.98461 A22 0.95489 -0.00013 -0.01595 -0.00327 -0.01915 0.93574 A23 2.02854 0.00008 0.00019 0.00049 0.00097 2.02951 A24 2.12921 -0.00020 0.00049 -0.00130 -0.00177 2.12744 A25 2.12544 0.00011 -0.00068 0.00081 0.00079 2.12623 A26 1.25770 -0.00001 -0.01764 -0.00146 -0.01920 1.23850 A27 2.08940 -0.00004 0.00009 -0.00044 -0.00061 2.08879 A28 2.18098 0.00001 -0.00066 0.00097 0.00087 2.18185 A29 2.01279 0.00003 0.00055 -0.00053 -0.00025 2.01254 A30 1.95674 -0.00007 -0.00029 -0.00005 -0.00071 1.95603 A31 1.89013 -0.00003 -0.00063 0.00040 -0.00014 1.88999 A32 1.90715 0.00005 0.00040 0.00033 0.00068 1.90783 A33 1.91969 0.00001 -0.00024 0.00060 0.00056 1.92025 A34 1.87628 -0.00006 -0.00062 -0.00021 -0.00082 1.87547 D1 3.12618 0.00002 -0.00585 -0.00522 -0.01088 3.11530 D2 -0.01774 0.00000 -0.00697 -0.00527 -0.01207 -0.02981 D3 -1.10150 -0.00006 -0.00602 -0.00558 -0.01145 -1.11296 D4 2.03776 -0.00007 -0.00713 -0.00562 -0.01264 2.02513 D5 0.99461 -0.00003 -0.00620 -0.00531 -0.01128 0.98333 D6 -2.14930 -0.00005 -0.00732 -0.00535 -0.01247 -2.16177 D7 0.58184 -0.00003 -0.00832 -0.00599 -0.01411 0.56773 D8 -2.56208 -0.00005 -0.00943 -0.00604 -0.01530 -2.57737 D9 -1.01101 0.00000 -0.00803 -0.00139 -0.00918 -1.02019 D10 1.09447 0.00000 -0.00812 -0.00073 -0.00887 1.08560 D11 -3.05229 0.00004 -0.00747 -0.00150 -0.00869 -3.06098 D12 -0.94680 0.00004 -0.00757 -0.00085 -0.00838 -0.95519 D13 1.12539 0.00002 -0.00836 -0.00115 -0.00915 1.11623 D14 -3.05231 0.00002 -0.00845 -0.00050 -0.00884 -3.06116 D15 -3.13707 0.00003 0.00081 -0.00032 0.00055 -3.13653 D16 0.00889 -0.00004 0.00054 -0.00097 -0.00031 0.00858 D17 1.43237 0.00003 0.00447 0.00338 0.00789 1.44026 D18 1.67866 -0.00002 -0.00015 0.00321 0.00372 1.68238 D19 0.00210 0.00002 -0.00035 -0.00036 -0.00069 0.00141 D20 -3.13512 -0.00006 -0.00062 -0.00101 -0.00154 -3.13666 D21 -1.71164 0.00001 0.00330 0.00334 0.00666 -1.70498 D22 -1.46535 -0.00003 -0.00131 0.00317 0.00249 -1.46286 D23 3.12515 -0.00008 -0.00849 -0.00088 -0.00906 3.11608 D24 -1.18431 0.00002 -0.00842 -0.00069 -0.00943 -1.19374 D25 1.15031 0.00003 -0.00569 -0.00005 -0.00565 1.14465 D26 3.12404 0.00012 -0.00562 0.00014 -0.00602 3.11801 D27 -1.05224 0.00005 -0.01051 -0.00269 -0.01312 -1.06535 D28 0.92149 0.00015 -0.01044 -0.00250 -0.01349 0.90800 D29 0.91096 0.00010 0.01314 0.00204 0.01466 0.92562 D30 -1.99536 -0.00008 -0.00804 -0.00171 -0.00889 -2.00425 D31 1.14514 -0.00011 -0.00820 -0.00257 -0.00989 1.13524 D32 -1.71545 0.00005 0.01273 0.00217 0.01456 -1.70089 D33 1.42397 0.00010 0.01465 0.00210 0.01653 1.44049 D34 -3.13926 -0.00001 -0.00087 0.00139 0.00071 -3.13855 D35 0.00015 0.00004 0.00106 0.00132 0.00267 0.00282 D36 0.00118 -0.00004 -0.00104 0.00048 -0.00035 0.00082 D37 3.14059 0.00001 0.00089 0.00041 0.00161 -3.14098 D38 -2.13433 -0.00016 -0.02010 -0.00398 -0.02424 -2.15857 D39 2.05326 -0.00012 -0.01940 -0.00468 -0.02407 2.02919 D40 -0.00256 -0.00008 -0.01875 -0.00497 -0.02381 -0.02637 D41 1.00517 -0.00011 -0.01825 -0.00405 -0.02236 0.98281 D42 -1.09042 -0.00007 -0.01755 -0.00475 -0.02219 -1.11261 D43 3.13694 -0.00003 -0.01690 -0.00504 -0.02193 3.11501 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.065438 0.001800 NO RMS Displacement 0.013974 0.001200 NO Predicted change in Energy=-5.727301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150351 0.737521 2.401434 2 1 0 0.113588 1.770408 2.731306 3 1 0 1.124913 0.341760 2.675515 4 6 0 -0.924199 -0.062931 3.093843 5 1 0 -0.981812 -1.099902 2.809363 6 6 0 -1.758411 0.414820 3.992199 7 1 0 -2.503133 -0.201496 4.458229 8 1 0 -1.733534 1.444891 4.297422 9 6 0 -2.167284 0.715692 -0.368264 10 1 0 -2.053644 -0.303237 -0.690153 11 1 0 -3.062240 1.216939 -0.684268 12 6 0 -1.261450 1.315347 0.373926 13 1 0 -1.413052 2.336957 0.678701 14 6 0 0.018889 0.681704 0.856935 15 1 0 0.865879 1.207138 0.423306 16 1 0 0.071155 -0.349851 0.524896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084907 0.000000 3 H 1.086976 1.751264 0.000000 4 C 1.508248 2.137654 2.130172 0.000000 5 H 2.196434 3.073219 2.556285 1.076827 0.000000 6 C 2.505602 2.632840 3.170575 1.315750 2.072821 7 H 3.486135 3.703768 4.078714 2.091359 2.416673 8 H 2.764808 2.443468 3.466727 2.092164 3.042264 9 C 3.611528 3.990255 4.499220 3.760013 3.846952 10 H 3.936837 4.550086 4.674074 3.956263 3.745679 11 H 4.480195 4.696633 5.439332 4.525860 4.679893 12 C 2.537293 2.766777 3.455418 3.067790 3.441363 13 H 2.823161 2.620076 3.795965 3.439673 4.066656 14 C 1.551088 2.169680 2.155478 2.539223 2.826216 15 H 2.155344 2.492003 2.426607 3.456765 3.798640 16 H 2.170264 3.060318 2.492768 2.769936 2.624902 6 7 8 9 10 6 C 0.000000 7 H 1.073146 0.000000 8 H 1.074628 1.824481 0.000000 9 C 4.389913 4.924334 4.742203 0.000000 10 H 4.746281 5.168968 5.294744 1.074590 0.000000 11 H 4.920642 5.363753 5.160878 1.073338 1.824346 12 C 3.761625 4.530356 3.953918 1.315662 2.092761 13 H 3.846187 4.681544 3.740806 2.072076 3.042161 14 C 3.613848 4.484412 3.935783 2.506316 2.767487 15 H 4.500185 5.441975 4.671429 3.173040 3.470540 16 H 3.994274 4.703199 4.550819 2.635095 2.448120 11 12 13 14 15 11 H 0.000000 12 C 2.091006 0.000000 13 H 2.414942 1.076828 0.000000 14 C 3.486423 1.508001 2.195925 0.000000 15 H 4.081292 2.130652 2.556413 1.086972 0.000000 16 H 3.706087 2.138109 3.073347 1.084937 1.751034 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 -0.760316 -1.074064 0.148584 2 1 0 -0.920339 -1.080757 1.221604 3 1 0 -1.186644 -1.990717 -0.250803 4 6 0 -1.460273 0.110483 -0.469249 5 1 0 -1.336270 0.215229 -1.533772 6 6 0 -2.187404 0.984950 0.192406 7 1 0 -2.668475 1.808993 -0.298680 8 1 0 -2.329667 0.915038 1.255279 9 6 0 2.185620 0.987100 -0.192299 10 1 0 2.332444 0.917129 -1.254509 11 1 0 2.661773 1.813593 0.299882 12 6 0 1.460686 0.110281 0.468478 13 1 0 1.334816 0.216284 1.532658 14 6 0 0.762070 -1.075229 -0.148425 15 1 0 1.187151 -1.991694 0.252707 16 1 0 0.922914 -1.084225 -1.221335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429992 2.1861237 1.7834884 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 218.7190034518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001067 0.001575 0.000490 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691664379 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091953 0.000007463 -0.000134038 2 1 0.000004564 0.000016171 0.000021143 3 1 0.000013585 0.000080922 0.000095483 4 6 0.000046163 0.000009568 0.000050339 5 1 -0.000071031 0.000023583 -0.000018567 6 6 0.000087985 0.000048836 -0.000192026 7 1 -0.000078162 -0.000064082 0.000003732 8 1 -0.000004026 -0.000043654 0.000064368 9 6 -0.000004393 0.000025346 -0.000102707 10 1 0.000004837 -0.000031690 0.000107202 11 1 0.000054822 0.000005203 -0.000035615 12 6 -0.000132823 0.000064086 0.000056753 13 1 -0.000021927 -0.000011574 0.000068632 14 6 0.000118466 -0.000087718 0.000091564 15 1 -0.000028526 -0.000030295 -0.000095707 16 1 -0.000081486 -0.000012165 0.000019442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192026 RMS 0.000068245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112410 RMS 0.000034456 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -8.05D-06 DEPred=-5.73D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D+00 4.8324D-01 Trust test= 1.40D+00 RLast= 1.61D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00116 0.00287 0.01141 0.01522 Eigenvalues --- 0.01926 0.02061 0.02572 0.02791 0.03453 Eigenvalues --- 0.04082 0.04271 0.06043 0.06606 0.07180 Eigenvalues --- 0.07639 0.08364 0.09207 0.09811 0.10370 Eigenvalues --- 0.10961 0.11065 0.12327 0.13528 0.16149 Eigenvalues --- 0.16629 0.19249 0.21077 0.30976 0.34267 Eigenvalues --- 0.36508 0.36710 0.37231 0.37245 0.37287 Eigenvalues --- 0.37419 0.37561 0.38068 0.38926 0.42097 Eigenvalues --- 0.51751 0.70077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.83276576D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26213 -0.08701 -0.17621 -0.09605 0.09715 Iteration 1 RMS(Cart)= 0.00194882 RMS(Int)= 0.00004324 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00004317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 0.00002 0.00006 0.00001 0.00007 2.05025 R2 2.05409 0.00001 0.00005 0.00000 0.00005 2.05413 R3 2.85018 0.00006 -0.00029 0.00019 -0.00012 2.85006 R4 2.93113 -0.00003 -0.00002 -0.00022 -0.00023 2.93091 R5 4.10120 0.00002 0.00025 -0.00053 -0.00030 4.10091 R6 2.03491 -0.00001 0.00008 -0.00007 0.00002 2.03492 R7 2.48641 -0.00003 0.00008 -0.00018 -0.00010 2.48630 R8 2.02795 0.00011 -0.00005 0.00031 0.00029 2.02824 R9 2.03075 -0.00002 -0.00004 -0.00008 -0.00012 2.03063 R10 8.29573 -0.00001 0.00562 -0.00263 0.00302 8.29875 R11 8.96917 -0.00004 0.00304 -0.00233 0.00071 8.96988 R12 9.76793 -0.00004 0.00109 -0.00418 -0.00312 9.76481 R13 2.03068 0.00002 -0.00010 0.00016 0.00010 2.03078 R14 2.02831 -0.00003 -0.00003 -0.00008 -0.00012 2.02820 R15 2.48624 0.00001 0.00001 0.00011 0.00013 2.48638 R16 2.03491 0.00001 0.00003 0.00004 0.00007 2.03498 R17 2.84971 0.00009 -0.00014 0.00016 0.00003 2.84974 R18 2.05408 0.00000 -0.00001 0.00001 0.00000 2.05408 R19 2.05023 -0.00001 0.00016 -0.00007 0.00009 2.05033 A1 1.87586 -0.00004 -0.00033 -0.00008 -0.00042 1.87544 A2 1.91935 0.00001 0.00028 -0.00006 0.00024 1.91960 A3 1.91150 0.00002 0.00027 0.00042 0.00073 1.91223 A4 2.40190 0.00001 0.00031 0.00052 0.00085 2.40275 A5 1.90687 0.00000 0.00001 0.00033 0.00037 1.90724 A6 1.89016 0.00005 0.00006 0.00044 0.00051 1.89067 A7 1.63917 0.00008 0.00127 0.00048 0.00176 1.64093 A8 1.95805 -0.00004 -0.00030 -0.00100 -0.00139 1.95666 A9 1.67604 -0.00005 -0.00148 -0.00107 -0.00261 1.67342 A10 2.01297 0.00002 -0.00040 0.00015 -0.00030 2.01268 A11 2.18029 0.00004 0.00085 0.00019 0.00114 2.18142 A12 2.08992 -0.00006 -0.00045 -0.00034 -0.00084 2.08908 A13 2.12699 -0.00001 -0.00091 0.00011 -0.00068 2.12631 A14 2.12621 0.00002 0.00093 -0.00001 0.00079 2.12700 A15 0.93446 0.00001 -0.00075 0.00035 -0.00041 0.93405 A16 0.81059 0.00001 -0.00026 0.00038 0.00012 0.81071 A17 2.02998 -0.00002 -0.00002 -0.00010 -0.00011 2.02988 A18 1.98896 -0.00003 -0.00045 -0.00125 -0.00173 1.98722 A19 1.79116 0.00004 0.00103 0.00105 0.00214 1.79330 A20 2.01159 0.00005 0.00112 0.00111 0.00227 2.01386 A21 1.98461 0.00004 0.00012 0.00049 0.00058 1.98519 A22 0.93574 -0.00001 -0.00019 -0.00041 -0.00062 0.93512 A23 2.02951 0.00000 0.00048 0.00000 0.00047 2.02998 A24 2.12744 -0.00002 -0.00040 0.00021 -0.00013 2.12732 A25 2.12623 0.00001 -0.00008 -0.00021 -0.00035 2.12588 A26 1.23850 0.00003 0.00183 -0.00018 0.00165 1.24015 A27 2.08879 0.00004 -0.00031 0.00046 0.00016 2.08896 A28 2.18185 -0.00004 0.00033 -0.00039 -0.00008 2.18177 A29 2.01254 0.00001 -0.00002 -0.00007 -0.00008 2.01246 A30 1.95603 -0.00001 -0.00023 -0.00015 -0.00035 1.95568 A31 1.88999 0.00005 0.00001 0.00093 0.00095 1.89094 A32 1.90783 -0.00005 0.00028 -0.00039 -0.00011 1.90772 A33 1.92025 -0.00004 -0.00004 -0.00018 -0.00023 1.92003 A34 1.87547 0.00002 -0.00012 0.00001 -0.00012 1.87535 D1 3.11530 -0.00001 -0.00166 -0.00114 -0.00283 3.11247 D2 -0.02981 0.00000 -0.00182 0.00019 -0.00164 -0.03145 D3 -1.11296 -0.00005 -0.00189 -0.00108 -0.00298 -1.11593 D4 2.02513 -0.00004 -0.00205 0.00025 -0.00179 2.02334 D5 0.98333 -0.00001 -0.00200 -0.00095 -0.00298 0.98035 D6 -2.16177 0.00000 -0.00216 0.00038 -0.00179 -2.16356 D7 0.56773 0.00002 -0.00107 -0.00091 -0.00199 0.56574 D8 -2.57737 0.00003 -0.00123 0.00043 -0.00081 -2.57818 D9 -1.02019 0.00003 0.00273 0.00024 0.00296 -1.01723 D10 1.08560 -0.00001 0.00294 0.00029 0.00324 1.08884 D11 -3.06098 0.00003 0.00294 -0.00014 0.00278 -3.05820 D12 -0.95519 0.00000 0.00315 -0.00009 0.00305 -0.95213 D13 1.11623 0.00003 0.00308 -0.00022 0.00284 1.11908 D14 -3.06116 -0.00001 0.00329 -0.00017 0.00312 -3.05804 D15 -3.13653 0.00000 -0.00059 -0.00103 -0.00161 -3.13814 D16 0.00858 -0.00002 -0.00042 -0.00123 -0.00165 0.00694 D17 1.44026 0.00002 -0.00008 0.00055 0.00049 1.44075 D18 1.68238 0.00003 0.00061 0.00061 0.00107 1.68345 D19 0.00141 0.00001 -0.00076 0.00037 -0.00038 0.00104 D20 -3.13666 -0.00001 -0.00059 0.00016 -0.00041 -3.13707 D21 -1.70498 0.00003 -0.00025 0.00194 0.00173 -1.70326 D22 -1.46286 0.00004 0.00044 0.00200 0.00231 -1.46056 D23 3.11608 0.00001 0.00226 0.00073 0.00288 3.11896 D24 -1.19374 0.00000 0.00195 0.00010 0.00198 -1.19176 D25 1.14465 0.00001 0.00296 -0.00024 0.00274 1.14739 D26 3.11801 -0.00001 0.00265 -0.00087 0.00184 3.11985 D27 -1.06535 0.00001 0.00245 -0.00010 0.00238 -1.06297 D28 0.90800 0.00000 0.00215 -0.00073 0.00149 0.90949 D29 0.92562 0.00001 -0.00259 0.00068 -0.00188 0.92374 D30 -2.00425 -0.00002 0.00024 -0.00042 -0.00023 -2.00448 D31 1.13524 -0.00002 -0.00136 -0.00019 -0.00161 1.13364 D32 -1.70089 -0.00003 -0.00099 0.00039 -0.00054 -1.70143 D33 1.44049 -0.00001 -0.00099 0.00074 -0.00020 1.44029 D34 -3.13855 0.00000 0.00086 0.00073 0.00159 -3.13696 D35 0.00282 0.00003 0.00086 0.00107 0.00193 0.00476 D36 0.00082 0.00000 -0.00083 0.00097 0.00015 0.00097 D37 -3.14098 0.00003 -0.00083 0.00132 0.00049 -3.14050 D38 -2.15857 -0.00008 -0.00166 -0.00131 -0.00292 -2.16150 D39 2.02919 -0.00010 -0.00172 -0.00211 -0.00382 2.02537 D40 -0.02637 -0.00006 -0.00171 -0.00180 -0.00348 -0.02985 D41 0.98281 -0.00005 -0.00166 -0.00098 -0.00260 0.98021 D42 -1.11261 -0.00007 -0.00172 -0.00178 -0.00350 -1.11611 D43 3.11501 -0.00004 -0.00171 -0.00147 -0.00315 3.11186 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007438 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-1.490605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150582 0.739263 2.401453 2 1 0 0.112611 1.772502 2.730212 3 1 0 1.125662 0.345273 2.676336 4 6 0 -0.923365 -0.061794 3.093961 5 1 0 -0.981120 -1.098411 2.808191 6 6 0 -1.758105 0.414003 3.992782 7 1 0 -2.502861 -0.204024 4.456839 8 1 0 -1.734181 1.443251 4.300622 9 6 0 -2.167016 0.716387 -0.369180 10 1 0 -2.054475 -0.303047 -0.690032 11 1 0 -3.061137 1.218726 -0.685603 12 6 0 -1.261219 1.315172 0.373882 13 1 0 -1.412120 2.336843 0.678939 14 6 0 0.018464 0.680437 0.857242 15 1 0 0.865893 1.203202 0.421249 16 1 0 0.068404 -0.352021 0.527497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084946 0.000000 3 H 1.087000 1.751045 0.000000 4 C 1.508185 2.137803 2.130405 0.000000 5 H 2.196186 3.073186 2.557370 1.076835 0.000000 6 C 2.506235 2.634233 3.170784 1.315696 2.072284 7 H 3.486426 3.705212 4.078982 2.091046 2.415298 8 H 2.766726 2.446474 3.467356 2.092514 3.042120 9 C 3.612228 3.989775 4.500514 3.761061 3.846495 10 H 3.937762 4.549971 4.676112 3.956794 3.744631 11 H 4.480506 4.695438 5.440114 4.527130 4.679978 12 C 2.536906 2.765655 3.455314 3.067411 3.439433 13 H 2.821587 2.617442 3.794243 3.438702 4.064535 14 C 1.550968 2.170135 2.155766 2.537885 2.823060 15 H 2.155949 2.494563 2.426713 3.456161 3.795573 16 H 2.170107 3.060638 2.494298 2.766690 2.619191 6 7 8 9 10 6 C 0.000000 7 H 1.073297 0.000000 8 H 1.074564 1.824496 0.000000 9 C 4.391510 4.924471 4.745812 0.000000 10 H 4.746656 5.167314 5.297054 1.074643 0.000000 11 H 4.922678 5.364756 5.164656 1.073275 1.824604 12 C 3.762371 4.529919 3.957194 1.315734 2.092798 13 H 3.846891 4.681693 3.744171 2.072269 3.042322 14 C 3.613696 4.482907 3.938340 2.506337 2.767377 15 H 4.501561 5.441946 4.676275 3.171799 3.468759 16 H 3.991382 4.698195 4.550691 2.634887 2.447732 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 H 2.414833 1.076866 0.000000 14 C 3.486269 1.508017 2.195916 0.000000 15 H 4.080065 2.130584 2.557516 1.086973 0.000000 16 H 3.705790 2.137996 3.073252 1.084986 1.750999 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 -0.760247 -1.074181 0.149823 2 1 0 -0.919107 -1.080035 1.223060 3 1 0 -1.187227 -1.991246 -0.247982 4 6 0 -1.460234 0.110065 -0.468403 5 1 0 -1.334777 0.215056 -1.532739 6 6 0 -2.188017 0.985174 0.191576 7 1 0 -2.667251 1.809383 -0.301357 8 1 0 -2.332999 0.916257 1.254081 9 6 0 2.186756 0.986617 -0.191461 10 1 0 2.332683 0.918102 -1.253943 11 1 0 2.663475 1.811980 0.301929 12 6 0 1.460649 0.109911 0.468320 13 1 0 1.334356 0.214996 1.532579 14 6 0 0.761480 -1.074594 -0.149924 15 1 0 1.188262 -1.991671 0.247991 16 1 0 0.920258 -1.080773 -1.223211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455790 2.1853841 1.7831215 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 218.7197971781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000028 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666343 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139084 0.000002486 -0.000037861 2 1 -0.000023398 0.000008166 -0.000038477 3 1 -0.000017379 0.000025927 0.000067251 4 6 0.000003144 -0.000081868 0.000047964 5 1 -0.000031300 0.000015076 -0.000042272 6 6 -0.000013411 -0.000018510 -0.000092011 7 1 0.000009423 0.000013642 0.000009887 8 1 0.000011218 0.000014596 0.000011423 9 6 0.000052093 0.000033484 0.000092826 10 1 0.000008995 0.000041064 0.000040023 11 1 0.000003257 -0.000017337 -0.000077085 12 6 -0.000165501 0.000029787 -0.000039246 13 1 -0.000011258 -0.000026633 0.000010182 14 6 0.000104257 -0.000056787 0.000052332 15 1 -0.000018666 -0.000001977 -0.000035877 16 1 -0.000050555 0.000018883 0.000030943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165501 RMS 0.000051110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109488 RMS 0.000023337 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -1.96D-06 DEPred=-1.49D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D+00 4.9442D-02 Trust test= 1.32D+00 RLast= 1.65D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00108 0.00288 0.00894 0.01471 Eigenvalues --- 0.01908 0.02089 0.02586 0.02798 0.03458 Eigenvalues --- 0.04150 0.04231 0.06053 0.06620 0.06885 Eigenvalues --- 0.07554 0.08248 0.09151 0.09730 0.10289 Eigenvalues --- 0.10965 0.11150 0.12328 0.13574 0.16171 Eigenvalues --- 0.16652 0.19446 0.21065 0.31009 0.34300 Eigenvalues --- 0.36397 0.36713 0.37230 0.37251 0.37307 Eigenvalues --- 0.37419 0.37627 0.38043 0.39427 0.41964 Eigenvalues --- 0.51742 0.69716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.67860650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54792 -0.56820 -0.12144 0.19800 -0.05628 Iteration 1 RMS(Cart)= 0.00092807 RMS(Int)= 0.00002913 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R2 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05411 R3 2.85006 0.00004 -0.00001 0.00002 0.00002 2.85008 R4 2.93091 0.00000 -0.00016 -0.00001 -0.00014 2.93076 R5 4.10091 -0.00001 -0.00042 0.00006 -0.00035 4.10056 R6 2.03492 0.00000 -0.00002 0.00004 0.00002 2.03494 R7 2.48630 0.00001 -0.00023 0.00030 0.00010 2.48640 R8 2.02824 0.00000 0.00013 -0.00014 0.00000 2.02824 R9 2.03063 0.00002 -0.00006 0.00010 0.00004 2.03068 R10 8.29875 -0.00001 -0.00225 -0.00097 -0.00319 8.29556 R11 8.96988 -0.00003 -0.00302 -0.00168 -0.00476 8.96512 R12 9.76481 -0.00001 -0.00437 -0.00169 -0.00607 9.75874 R13 2.03078 -0.00003 -0.00006 -0.00010 -0.00011 2.03067 R14 2.02820 0.00001 -0.00005 0.00006 0.00001 2.02820 R15 2.48638 -0.00007 0.00004 -0.00023 -0.00017 2.48620 R16 2.03498 -0.00002 0.00003 -0.00007 -0.00004 2.03494 R17 2.84974 0.00011 0.00011 0.00016 0.00027 2.85001 R18 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R19 2.05033 -0.00002 0.00003 -0.00007 -0.00005 2.05028 A1 1.87544 0.00000 -0.00010 0.00017 0.00007 1.87551 A2 1.91960 0.00002 0.00009 -0.00004 0.00003 1.91963 A3 1.91223 -0.00001 0.00021 -0.00019 0.00004 1.91227 A4 2.40275 -0.00001 0.00034 -0.00023 0.00011 2.40286 A5 1.90724 -0.00001 0.00010 0.00008 0.00021 1.90745 A6 1.89067 0.00005 0.00038 0.00032 0.00070 1.89137 A7 1.64093 0.00005 0.00066 0.00062 0.00128 1.64220 A8 1.95666 -0.00004 -0.00066 -0.00031 -0.00099 1.95567 A9 1.67342 -0.00004 -0.00104 -0.00050 -0.00154 1.67188 A10 2.01268 0.00000 0.00003 -0.00013 -0.00010 2.01258 A11 2.18142 -0.00001 0.00025 -0.00013 0.00012 2.18154 A12 2.08908 0.00001 -0.00028 0.00027 -0.00002 2.08907 A13 2.12631 0.00000 -0.00006 -0.00003 -0.00008 2.12623 A14 2.12700 0.00001 0.00011 0.00007 0.00017 2.12717 A15 0.93405 0.00002 0.00081 0.00004 0.00084 0.93489 A16 0.81071 0.00001 0.00089 -0.00003 0.00090 0.81161 A17 2.02988 -0.00001 -0.00005 -0.00005 -0.00009 2.02978 A18 1.98722 0.00001 -0.00069 0.00001 -0.00066 1.98657 A19 1.79330 0.00000 0.00004 0.00023 0.00028 1.79358 A20 2.01386 0.00000 0.00021 0.00028 0.00046 2.01432 A21 1.98519 0.00004 0.00043 0.00055 0.00097 1.98616 A22 0.93512 -0.00001 -0.00007 0.00027 0.00020 0.93532 A23 2.02998 -0.00002 0.00014 -0.00005 0.00006 2.03004 A24 2.12732 -0.00001 -0.00021 -0.00030 -0.00041 2.12691 A25 2.12588 0.00002 0.00007 0.00035 0.00035 2.12623 A26 1.24015 0.00000 0.00053 0.00031 0.00085 1.24101 A27 2.08896 -0.00001 0.00014 0.00003 0.00020 2.08916 A28 2.18177 0.00000 0.00001 -0.00028 -0.00033 2.18143 A29 2.01246 0.00000 -0.00014 0.00025 0.00013 2.01259 A30 1.95568 0.00002 -0.00015 -0.00003 -0.00014 1.95554 A31 1.89094 0.00001 0.00061 0.00004 0.00064 1.89158 A32 1.90772 -0.00003 -0.00021 0.00008 -0.00012 1.90760 A33 1.92003 -0.00002 0.00000 -0.00025 -0.00028 1.91975 A34 1.87535 0.00002 -0.00001 0.00007 0.00006 1.87541 D1 3.11247 -0.00003 -0.00019 -0.00108 -0.00128 3.11118 D2 -0.03145 -0.00002 0.00064 -0.00060 0.00003 -0.03142 D3 -1.11593 -0.00003 -0.00019 -0.00084 -0.00105 -1.11699 D4 2.02334 -0.00002 0.00064 -0.00036 0.00026 2.02360 D5 0.98035 0.00000 -0.00007 -0.00058 -0.00068 0.97968 D6 -2.16356 0.00001 0.00076 -0.00010 0.00064 -2.16293 D7 0.56574 0.00001 0.00015 -0.00035 -0.00022 0.56552 D8 -2.57818 0.00002 0.00098 0.00013 0.00109 -2.57709 D9 -1.01723 0.00002 0.00090 0.00079 0.00166 -1.01557 D10 1.08884 0.00000 0.00095 0.00090 0.00185 1.09069 D11 -3.05820 0.00000 0.00069 0.00050 0.00116 -3.05704 D12 -0.95213 -0.00001 0.00073 0.00062 0.00135 -0.95079 D13 1.11908 0.00000 0.00072 0.00038 0.00105 1.12013 D14 -3.05804 -0.00001 0.00077 0.00049 0.00124 -3.05679 D15 -3.13814 0.00002 -0.00073 0.00012 -0.00062 -3.13875 D16 0.00694 -0.00001 -0.00085 -0.00024 -0.00110 0.00583 D17 1.44075 0.00000 -0.00028 0.00007 -0.00022 1.44053 D18 1.68345 -0.00001 -0.00015 0.00009 -0.00011 1.68334 D19 0.00104 0.00003 0.00013 0.00062 0.00075 0.00179 D20 -3.13707 0.00000 0.00002 0.00026 0.00026 -3.13681 D21 -1.70326 0.00001 0.00059 0.00057 0.00114 -1.70212 D22 -1.46056 0.00000 0.00071 0.00059 0.00125 -1.45930 D23 3.11896 -0.00002 0.00106 -0.00022 0.00083 3.11979 D24 -1.19176 -0.00001 0.00072 -0.00007 0.00071 -1.19105 D25 1.14739 -0.00001 0.00058 -0.00018 0.00038 1.14777 D26 3.11985 -0.00001 0.00024 -0.00004 0.00026 3.12011 D27 -1.06297 -0.00001 0.00101 -0.00030 0.00069 -1.06228 D28 0.90949 -0.00001 0.00067 -0.00015 0.00057 0.91006 D29 0.92374 0.00002 -0.00039 0.00020 -0.00013 0.92361 D30 -2.00448 -0.00004 -0.00008 -0.00036 -0.00053 -2.00501 D31 1.13364 -0.00001 -0.00022 0.00016 -0.00015 1.13349 D32 -1.70143 -0.00002 -0.00001 -0.00048 -0.00046 -1.70189 D33 1.44029 -0.00001 0.00019 -0.00031 -0.00010 1.44019 D34 -3.13696 -0.00002 0.00072 -0.00038 0.00032 -3.13665 D35 0.00476 0.00000 0.00092 -0.00021 0.00068 0.00543 D36 0.00097 0.00002 0.00058 0.00017 0.00072 0.00169 D37 -3.14050 0.00003 0.00077 0.00034 0.00108 -3.13942 D38 -2.16150 -0.00003 -0.00091 0.00008 -0.00082 -2.16232 D39 2.02537 -0.00004 -0.00144 -0.00001 -0.00145 2.02392 D40 -0.02985 -0.00003 -0.00130 0.00000 -0.00129 -0.03114 D41 0.98021 -0.00002 -0.00072 0.00025 -0.00047 0.97974 D42 -1.11611 -0.00003 -0.00125 0.00016 -0.00110 -1.11721 D43 3.11186 -0.00002 -0.00111 0.00017 -0.00094 3.11092 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003126 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-3.961844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151233 0.739758 2.401573 2 1 0 0.112390 1.773114 2.729866 3 1 0 1.126481 0.346544 2.676916 4 6 0 -0.922625 -0.061741 3.093736 5 1 0 -0.980231 -1.098213 2.807375 6 6 0 -1.758367 0.413753 3.991861 7 1 0 -2.503300 -0.204613 4.455185 8 1 0 -1.734923 1.442885 4.300203 9 6 0 -2.167183 0.716688 -0.368373 10 1 0 -2.054716 -0.302935 -0.688458 11 1 0 -3.060940 1.219114 -0.685699 12 6 0 -1.261286 1.315360 0.374496 13 1 0 -1.411680 2.337142 0.679347 14 6 0 0.018384 0.680013 0.857536 15 1 0 0.865804 1.201644 0.420188 16 1 0 0.066975 -0.352752 0.528639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086987 1.751082 0.000000 4 C 1.508198 2.137838 2.130557 0.000000 5 H 2.196138 3.073165 2.557846 1.076845 0.000000 6 C 2.506366 2.634432 3.171112 1.315747 2.072328 7 H 3.486503 3.705397 4.079378 2.091050 2.415272 8 H 2.767087 2.446953 3.467659 2.092676 3.042248 9 C 3.612227 3.988932 4.501002 3.760463 3.845530 10 H 3.937221 4.548766 4.676279 3.955351 3.742704 11 H 4.480969 4.695000 5.440869 4.527374 4.679842 12 C 2.536842 2.764831 3.455601 3.066817 3.438492 13 H 2.821417 2.616399 3.794078 3.438472 4.064027 14 C 1.550893 2.170098 2.156206 2.536985 2.821559 15 H 2.156348 2.495761 2.427338 3.455790 3.794186 16 H 2.169921 3.060517 2.495328 2.764727 2.616293 6 7 8 9 10 6 C 0.000000 7 H 1.073298 0.000000 8 H 1.074587 1.824465 0.000000 9 C 4.389823 4.922244 4.744452 0.000000 10 H 4.744139 5.164103 5.294988 1.074586 0.000000 11 H 4.921877 5.363455 5.164070 1.073279 1.824590 12 C 3.761026 4.528238 3.956232 1.315642 2.092435 13 H 3.846085 4.680716 3.743632 2.072287 3.042104 14 C 3.612719 4.481577 3.938022 2.506173 2.766592 15 H 4.501545 5.441473 4.677232 3.171124 3.467318 16 H 3.989149 4.695319 4.549268 2.634349 2.446504 11 12 13 14 15 11 H 0.000000 12 C 2.090940 0.000000 13 H 2.415242 1.076843 0.000000 14 C 3.486322 1.508161 2.196113 0.000000 15 H 4.079535 2.130618 2.558018 1.086965 0.000000 16 H 3.705298 2.137905 3.073217 1.084960 1.751010 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 -0.760505 -1.074587 0.150376 2 1 0 -0.918676 -1.079552 1.223720 3 1 0 -1.188091 -1.991749 -0.246517 4 6 0 -1.460032 0.109710 -0.468303 5 1 0 -1.334089 0.214425 -1.532618 6 6 0 -2.186799 0.985965 0.191376 7 1 0 -2.665217 1.810401 -0.301970 8 1 0 -2.332134 0.917647 1.253896 9 6 0 2.186307 0.986407 -0.191367 10 1 0 2.331314 0.917976 -1.253922 11 1 0 2.664139 1.811231 0.301858 12 6 0 1.460240 0.109783 0.468383 13 1 0 1.334267 0.214404 1.532703 14 6 0 0.760944 -1.074555 -0.150389 15 1 0 1.188720 -1.991748 0.246170 16 1 0 0.918843 -1.079371 -1.223787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438746 2.1866238 1.7838219 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 218.7350259202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-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\ts_chair_guess_bernycalc_partC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000031 0.000095 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666917 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070270 0.000001869 -0.000016085 2 1 -0.000009502 0.000003769 -0.000029729 3 1 -0.000015306 0.000011433 0.000023630 4 6 -0.000094657 -0.000016391 0.000092251 5 1 -0.000008622 0.000011461 -0.000006596 6 6 0.000061694 -0.000057536 -0.000078730 7 1 0.000002054 0.000013435 0.000003612 8 1 0.000016646 0.000002421 -0.000017519 9 6 -0.000003652 0.000003642 0.000017481 10 1 -0.000012158 0.000000711 -0.000004325 11 1 -0.000003352 -0.000018525 -0.000031913 12 6 -0.000039307 0.000051304 0.000014353 13 1 -0.000000500 -0.000008266 0.000000197 14 6 0.000064519 -0.000011753 0.000024385 15 1 -0.000007024 0.000006868 -0.000004219 16 1 -0.000021103 0.000005558 0.000013208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094657 RMS 0.000032656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103962 RMS 0.000016114 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -5.74D-07 DEPred=-3.96D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.07D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00107 0.00285 0.00875 0.01448 Eigenvalues --- 0.01896 0.02080 0.02569 0.02815 0.03366 Eigenvalues --- 0.03470 0.04235 0.06055 0.06612 0.06970 Eigenvalues --- 0.07509 0.08092 0.09113 0.09785 0.10228 Eigenvalues --- 0.10983 0.11105 0.11912 0.13539 0.16208 Eigenvalues --- 0.16659 0.19396 0.21050 0.30610 0.34343 Eigenvalues --- 0.36022 0.36842 0.37229 0.37256 0.37304 Eigenvalues --- 0.37418 0.37631 0.38077 0.39015 0.41652 Eigenvalues --- 0.54180 0.69670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-4.69976049D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16946 -0.07758 -0.12476 -0.00911 0.04198 Iteration 1 RMS(Cart)= 0.00037587 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 -0.00001 0.00000 0.00000 -0.00001 2.05025 R2 2.05411 -0.00001 -0.00001 -0.00002 -0.00003 2.05407 R3 2.85008 0.00005 0.00003 0.00011 0.00013 2.85021 R4 2.93076 -0.00001 -0.00007 -0.00007 -0.00014 2.93062 R5 4.10056 -0.00001 -0.00012 -0.00003 -0.00015 4.10041 R6 2.03494 -0.00001 -0.00001 -0.00001 -0.00002 2.03492 R7 2.48640 -0.00010 -0.00005 -0.00014 -0.00019 2.48621 R8 2.02824 0.00000 0.00002 -0.00003 -0.00001 2.02823 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03067 R10 8.29556 -0.00001 -0.00189 0.00216 0.00027 8.29583 R11 8.96512 0.00000 -0.00142 0.00221 0.00079 8.96591 R12 9.75874 0.00000 -0.00121 0.00224 0.00102 9.75976 R13 2.03067 0.00001 -0.00004 0.00005 0.00002 2.03069 R14 2.02820 0.00000 -0.00001 0.00000 0.00000 2.02820 R15 2.48620 0.00004 -0.00004 0.00011 0.00007 2.48627 R16 2.03494 -0.00001 -0.00001 -0.00002 -0.00003 2.03491 R17 2.85001 0.00005 0.00010 0.00014 0.00024 2.85025 R18 2.05407 0.00000 0.00000 0.00000 0.00000 2.05406 R19 2.05028 0.00000 -0.00002 -0.00002 -0.00004 2.05024 A1 1.87551 0.00000 0.00003 0.00001 0.00003 1.87554 A2 1.91963 0.00001 -0.00001 -0.00004 -0.00005 1.91958 A3 1.91227 -0.00001 -0.00002 -0.00010 -0.00012 1.91215 A4 2.40286 -0.00001 0.00000 -0.00011 -0.00011 2.40275 A5 1.90745 -0.00001 0.00006 0.00001 0.00008 1.90753 A6 1.89137 0.00002 0.00019 0.00010 0.00029 1.89166 A7 1.64220 0.00002 0.00027 0.00009 0.00036 1.64256 A8 1.95567 0.00000 -0.00024 0.00003 -0.00022 1.95545 A9 1.67188 -0.00001 -0.00031 0.00007 -0.00024 1.67163 A10 2.01258 0.00001 0.00005 0.00001 0.00006 2.01264 A11 2.18154 -0.00001 -0.00005 -0.00010 -0.00015 2.18139 A12 2.08907 0.00000 0.00000 0.00009 0.00009 2.08915 A13 2.12623 0.00000 0.00008 0.00009 0.00018 2.12641 A14 2.12717 -0.00001 -0.00006 -0.00011 -0.00018 2.12699 A15 0.93489 0.00002 0.00090 -0.00080 0.00010 0.93499 A16 0.81161 0.00002 0.00085 -0.00084 0.00001 0.81162 A17 2.02978 0.00000 -0.00002 0.00002 0.00000 2.02978 A18 1.98657 0.00000 0.00004 -0.00007 -0.00002 1.98654 A19 1.79358 -0.00001 -0.00075 0.00074 -0.00001 1.79357 A20 2.01432 -0.00001 -0.00073 0.00066 -0.00007 2.01425 A21 1.98616 0.00002 0.00014 0.00025 0.00039 1.98655 A22 0.93532 -0.00001 -0.00028 -0.00031 -0.00058 0.93474 A23 2.03004 -0.00002 0.00000 -0.00012 -0.00012 2.02991 A24 2.12691 0.00001 -0.00011 0.00008 -0.00003 2.12688 A25 2.12623 0.00001 0.00011 0.00005 0.00016 2.12639 A26 1.24101 0.00000 -0.00029 -0.00009 -0.00038 1.24062 A27 2.08916 -0.00001 0.00008 0.00003 0.00012 2.08928 A28 2.18143 0.00001 -0.00008 -0.00009 -0.00016 2.18127 A29 2.01259 -0.00001 -0.00001 0.00005 0.00005 2.01264 A30 1.95554 0.00000 -0.00005 0.00004 0.00000 1.95554 A31 1.89158 0.00001 0.00021 -0.00002 0.00019 1.89177 A32 1.90760 -0.00001 -0.00011 0.00003 -0.00008 1.90752 A33 1.91975 -0.00001 -0.00003 -0.00014 -0.00017 1.91958 A34 1.87541 0.00001 0.00001 0.00006 0.00007 1.87548 D1 3.11118 -0.00002 0.00065 -0.00113 -0.00048 3.11070 D2 -0.03142 -0.00002 0.00108 -0.00123 -0.00015 -0.03157 D3 -1.11699 -0.00001 0.00071 -0.00114 -0.00043 -1.11741 D4 2.02360 -0.00001 0.00115 -0.00124 -0.00009 2.02350 D5 0.97968 0.00000 0.00084 -0.00099 -0.00015 0.97953 D6 -2.16293 0.00000 0.00127 -0.00109 0.00018 -2.16274 D7 0.56552 0.00000 0.00090 -0.00101 -0.00012 0.56540 D8 -2.57709 0.00000 0.00133 -0.00112 0.00021 -2.57687 D9 -1.01557 0.00000 0.00030 -0.00013 0.00017 -1.01540 D10 1.09069 0.00000 0.00027 -0.00008 0.00020 1.09089 D11 -3.05704 0.00000 0.00017 -0.00013 0.00003 -3.05701 D12 -0.95079 0.00000 0.00014 -0.00008 0.00006 -0.95073 D13 1.12013 0.00000 0.00011 -0.00023 -0.00013 1.12001 D14 -3.05679 0.00000 0.00008 -0.00018 -0.00010 -3.05689 D15 -3.13875 0.00001 -0.00020 0.00006 -0.00014 -3.13890 D16 0.00583 0.00000 -0.00031 0.00006 -0.00025 0.00558 D17 1.44053 0.00000 -0.00068 0.00064 -0.00005 1.44048 D18 1.68334 0.00000 -0.00087 0.00069 -0.00019 1.68315 D19 0.00179 0.00001 0.00025 -0.00004 0.00020 0.00199 D20 -3.13681 0.00000 0.00014 -0.00005 0.00009 -3.13672 D21 -1.70212 0.00000 -0.00023 0.00053 0.00030 -1.70182 D22 -1.45930 0.00000 -0.00042 0.00058 0.00015 -1.45915 D23 3.11979 -0.00001 0.00016 -0.00042 -0.00027 3.11952 D24 -1.19105 -0.00001 0.00017 -0.00056 -0.00040 -1.19146 D25 1.14777 -0.00001 -0.00008 -0.00045 -0.00052 1.14725 D26 3.12011 -0.00002 -0.00007 -0.00059 -0.00065 3.11946 D27 -1.06228 -0.00001 0.00046 -0.00096 -0.00050 -1.06278 D28 0.91006 -0.00001 0.00047 -0.00110 -0.00063 0.90943 D29 0.92361 0.00000 0.00023 0.00046 0.00068 0.92429 D30 -2.00501 -0.00002 -0.00029 -0.00025 -0.00055 -2.00556 D31 1.13349 -0.00001 -0.00010 -0.00034 -0.00044 1.13305 D32 -1.70189 -0.00001 0.00034 -0.00015 0.00019 -1.70170 D33 1.44019 -0.00001 0.00052 -0.00003 0.00050 1.44068 D34 -3.13665 0.00000 0.00010 0.00008 0.00018 -3.13646 D35 0.00543 0.00000 0.00029 0.00020 0.00049 0.00592 D36 0.00169 0.00001 0.00031 -0.00001 0.00030 0.00198 D37 -3.13942 0.00001 0.00050 0.00011 0.00061 -3.13882 D38 -2.16232 0.00000 -0.00075 -0.00017 -0.00092 -2.16324 D39 2.02392 0.00000 -0.00092 -0.00019 -0.00111 2.02281 D40 -0.03114 -0.00001 -0.00084 -0.00021 -0.00105 -0.03219 D41 0.97974 0.00000 -0.00057 -0.00006 -0.00063 0.97911 D42 -1.11721 0.00000 -0.00073 -0.00008 -0.00081 -1.11802 D43 3.11092 -0.00001 -0.00066 -0.00009 -0.00075 3.11017 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-8.607487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5082 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5509 -DE/DX = 0.0 ! ! R5 R(1,16) 2.1699 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3157 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R10 R(6,9) 4.3898 -DE/DX = 0.0 ! ! R11 R(6,10) 4.7441 -DE/DX = 0.0 ! ! R12 R(7,10) 5.1641 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3156 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R17 R(12,14) 1.5082 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.087 -DE/DX = 0.0 ! ! R19 R(14,16) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4587 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9865 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.565 -DE/DX = 0.0 ! ! A4 A(2,1,16) 137.6738 -DE/DX = 0.0 ! ! A5 A(3,1,4) 109.2886 -DE/DX = 0.0 ! ! A6 A(3,1,14) 108.3673 -DE/DX = 0.0 ! ! A7 A(3,1,16) 94.0913 -DE/DX = 0.0 ! ! A8 A(4,1,14) 112.0517 -DE/DX = 0.0 ! ! A9 A(4,1,16) 95.7917 -DE/DX = 0.0 ! ! A10 A(1,4,5) 115.3122 -DE/DX = 0.0 ! ! A11 A(1,4,6) 124.993 -DE/DX = 0.0 ! ! A12 A(5,4,6) 119.6947 -DE/DX = 0.0 ! ! A13 A(4,6,7) 121.8241 -DE/DX = 0.0 ! ! A14 A(4,6,8) 121.8777 -DE/DX = 0.0 ! ! A15 A(4,6,9) 53.5655 -DE/DX = 0.0 ! ! A16 A(4,6,10) 46.5018 -DE/DX = 0.0 ! ! A17 A(7,6,8) 116.2981 -DE/DX = 0.0 ! ! A18 A(7,6,9) 113.8218 -DE/DX = 0.0 ! ! A19 A(8,6,9) 102.7647 -DE/DX = 0.0 ! ! A20 A(8,6,10) 115.4118 -DE/DX = 0.0 ! ! A21 A(6,9,11) 113.7986 -DE/DX = 0.0 ! ! A22 A(6,9,12) 53.5899 -DE/DX = 0.0 ! ! A23 A(10,9,11) 116.3125 -DE/DX = 0.0 ! ! A24 A(10,9,12) 121.8631 -DE/DX = 0.0 ! ! A25 A(11,9,12) 121.8241 -DE/DX = 0.0 ! ! A26 A(7,10,9) 71.1044 -DE/DX = 0.0 ! ! A27 A(9,12,13) 119.7 -DE/DX = 0.0 ! ! A28 A(9,12,14) 124.987 -DE/DX = 0.0 ! ! A29 A(13,12,14) 115.313 -DE/DX = 0.0 ! ! A30 A(1,14,12) 112.0442 -DE/DX = 0.0 ! ! A31 A(1,14,15) 108.3795 -DE/DX = 0.0 ! ! A32 A(12,14,15) 109.2973 -DE/DX = 0.0 ! ! A33 A(12,14,16) 109.9936 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.453 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.2577 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.8002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -63.9986 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 115.9435 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 56.1313 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -123.9266 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) 32.4017 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) -147.6562 -DE/DX = 0.0 ! ! D9 D(2,1,14,12) -58.1878 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 62.4919 -DE/DX = 0.0 ! ! D11 D(3,1,14,12) -175.1558 -DE/DX = 0.0 ! ! D12 D(3,1,14,15) -54.476 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 64.1788 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -175.1414 -DE/DX = 0.0 ! ! D15 D(1,4,6,7) -179.8374 -DE/DX = 0.0 ! ! D16 D(1,4,6,8) 0.3343 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 82.5362 -DE/DX = 0.0 ! ! D18 D(1,4,6,10) 96.4483 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 0.1023 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -179.726 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -97.5241 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -83.612 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 178.7508 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -68.2423 -DE/DX = 0.0 ! ! D25 D(7,6,9,11) 65.7625 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) 178.7693 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) -60.864 -DE/DX = 0.0 ! ! D28 D(8,6,9,12) 52.1428 -DE/DX = 0.0 ! ! D29 D(9,7,10,6) 52.919 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -114.8788 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 64.944 -DE/DX = 0.0 ! ! D32 D(6,9,12,13) -97.5112 -DE/DX = 0.0 ! ! D33 D(6,9,12,14) 82.5165 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -179.7165 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 0.3112 -DE/DX = 0.0 ! ! D36 D(11,9,12,13) 0.0966 -DE/DX = 0.0 ! ! D37 D(11,9,12,14) -179.8757 -DE/DX = 0.0 ! ! D38 D(9,12,14,1) -123.8916 -DE/DX = 0.0 ! ! D39 D(9,12,14,15) 115.962 -DE/DX = 0.0 ! ! D40 D(9,12,14,16) -1.7841 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 56.135 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -64.0113 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 178.2426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151233 0.739758 2.401573 2 1 0 0.112390 1.773114 2.729866 3 1 0 1.126481 0.346544 2.676916 4 6 0 -0.922625 -0.061741 3.093736 5 1 0 -0.980231 -1.098213 2.807375 6 6 0 -1.758367 0.413753 3.991861 7 1 0 -2.503300 -0.204613 4.455185 8 1 0 -1.734923 1.442885 4.300203 9 6 0 -2.167183 0.716688 -0.368373 10 1 0 -2.054716 -0.302935 -0.688458 11 1 0 -3.060940 1.219114 -0.685699 12 6 0 -1.261286 1.315360 0.374496 13 1 0 -1.411680 2.337142 0.679347 14 6 0 0.018384 0.680013 0.857536 15 1 0 0.865804 1.201644 0.420188 16 1 0 0.066975 -0.352752 0.528639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086987 1.751082 0.000000 4 C 1.508198 2.137838 2.130557 0.000000 5 H 2.196138 3.073165 2.557846 1.076845 0.000000 6 C 2.506366 2.634432 3.171112 1.315747 2.072328 7 H 3.486503 3.705397 4.079378 2.091050 2.415272 8 H 2.767087 2.446953 3.467659 2.092676 3.042248 9 C 3.612227 3.988932 4.501002 3.760463 3.845530 10 H 3.937221 4.548766 4.676279 3.955351 3.742704 11 H 4.480969 4.695000 5.440869 4.527374 4.679842 12 C 2.536842 2.764831 3.455601 3.066817 3.438492 13 H 2.821417 2.616399 3.794078 3.438472 4.064027 14 C 1.550893 2.170098 2.156206 2.536985 2.821559 15 H 2.156348 2.495761 2.427338 3.455790 3.794186 16 H 2.169921 3.060517 2.495328 2.764727 2.616293 6 7 8 9 10 6 C 0.000000 7 H 1.073298 0.000000 8 H 1.074587 1.824465 0.000000 9 C 4.389823 4.922244 4.744452 0.000000 10 H 4.744139 5.164103 5.294988 1.074586 0.000000 11 H 4.921877 5.363455 5.164070 1.073279 1.824590 12 C 3.761026 4.528238 3.956232 1.315642 2.092435 13 H 3.846085 4.680716 3.743632 2.072287 3.042104 14 C 3.612719 4.481577 3.938022 2.506173 2.766592 15 H 4.501545 5.441473 4.677232 3.171124 3.467318 16 H 3.989149 4.695319 4.549268 2.634349 2.446504 11 12 13 14 15 11 H 0.000000 12 C 2.090940 0.000000 13 H 2.415242 1.076843 0.000000 14 C 3.486322 1.508161 2.196113 0.000000 15 H 4.079535 2.130618 2.558018 1.086965 0.000000 16 H 3.705298 2.137905 3.073217 1.084960 1.751010 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 -0.760505 -1.074587 0.150376 2 1 0 -0.918676 -1.079552 1.223720 3 1 0 -1.188091 -1.991749 -0.246517 4 6 0 -1.460032 0.109710 -0.468303 5 1 0 -1.334089 0.214425 -1.532618 6 6 0 -2.186799 0.985965 0.191376 7 1 0 -2.665217 1.810401 -0.301970 8 1 0 -2.332134 0.917647 1.253896 9 6 0 2.186307 0.986407 -0.191367 10 1 0 2.331314 0.917976 -1.253922 11 1 0 2.664139 1.811231 0.301858 12 6 0 1.460240 0.109783 0.468383 13 1 0 1.334267 0.214404 1.532703 14 6 0 0.760944 -1.074555 -0.150389 15 1 0 1.188720 -1.991748 0.246170 16 1 0 0.918843 -1.079371 -1.223787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438746 2.1866238 1.7838219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15428 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04818 -0.97732 -0.86490 Alpha occ. eigenvalues -- -0.75868 -0.75496 -0.64666 -0.63626 -0.60001 Alpha occ. eigenvalues -- -0.59895 -0.55354 -0.52378 -0.50003 -0.47374 Alpha occ. eigenvalues -- -0.46625 -0.36010 -0.35779 Alpha virt. eigenvalues -- 0.19005 0.19671 0.28446 0.28763 0.30650 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37656 Alpha virt. eigenvalues -- 0.38337 0.38906 0.44017 0.50065 0.52809 Alpha virt. eigenvalues -- 0.59282 0.61875 0.84677 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94764 0.94781 1.01700 1.02386 1.05194 Alpha virt. eigenvalues -- 1.08796 1.09193 1.12177 1.12276 1.14996 Alpha virt. eigenvalues -- 1.19764 1.23000 1.27927 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40326 1.40425 1.44116 Alpha virt. eigenvalues -- 1.46232 1.48719 1.62135 1.62825 1.65845 Alpha virt. eigenvalues -- 1.72968 1.76965 1.97840 2.18673 2.25570 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458701 0.391226 0.387697 0.266992 -0.041287 -0.078293 2 H 0.391226 0.500963 -0.023224 -0.050525 0.002269 0.001952 3 H 0.387697 -0.023224 0.503870 -0.048832 -0.000157 0.000534 4 C 0.266992 -0.050525 -0.048832 5.266676 0.398162 0.549052 5 H -0.041287 0.002269 -0.000157 0.398162 0.461072 -0.040220 6 C -0.078293 0.001952 0.000534 0.549052 -0.040220 5.187627 7 H 0.002630 0.000056 -0.000064 -0.051165 -0.002168 0.396377 8 H -0.001957 0.002356 0.000079 -0.055028 0.002327 0.399953 9 C 0.000842 0.000080 -0.000049 0.000698 0.000060 -0.000064 10 H 0.000001 0.000004 0.000000 0.000027 0.000028 0.000000 11 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 12 C -0.090309 -0.001254 0.003926 0.001762 0.000185 0.000696 13 H -0.000403 0.001943 -0.000024 0.000186 0.000019 0.000059 14 C 0.248455 -0.041160 -0.045060 -0.090272 -0.000400 0.000842 15 H -0.045036 -0.001295 -0.001409 0.003923 -0.000024 -0.000049 16 H -0.041188 0.002905 -0.001295 -0.001254 0.001944 0.000080 7 8 9 10 11 12 1 C 0.002630 -0.001957 0.000842 0.000001 -0.000071 -0.090309 2 H 0.000056 0.002356 0.000080 0.000004 0.000001 -0.001254 3 H -0.000064 0.000079 -0.000049 0.000000 0.000001 0.003926 4 C -0.051165 -0.055028 0.000698 0.000027 0.000006 0.001762 5 H -0.002168 0.002327 0.000060 0.000028 0.000001 0.000185 6 C 0.396377 0.399953 -0.000064 0.000000 0.000004 0.000696 7 H 0.467218 -0.021821 0.000004 0.000000 0.000000 0.000006 8 H -0.021821 0.471972 0.000000 0.000000 0.000000 0.000027 9 C 0.000004 0.000000 5.187664 0.399980 0.396389 0.548999 10 H 0.000000 0.000000 0.399980 0.471968 -0.021802 -0.055067 11 H 0.000000 0.000000 0.396389 -0.021802 0.467183 -0.051174 12 C 0.000006 0.000027 0.548999 -0.055067 -0.051174 5.266778 13 H 0.000001 0.000028 -0.040215 0.002328 -0.002167 0.398166 14 C -0.000071 0.000001 -0.078338 -0.001961 0.002631 0.267020 15 H 0.000001 0.000000 0.000537 0.000079 -0.000064 -0.048818 16 H 0.000001 0.000004 0.001953 0.002358 0.000056 -0.050517 13 14 15 16 1 C -0.000403 0.248455 -0.045036 -0.041188 2 H 0.001943 -0.041160 -0.001295 0.002905 3 H -0.000024 -0.045060 -0.001409 -0.001295 4 C 0.000186 -0.090272 0.003923 -0.001254 5 H 0.000019 -0.000400 -0.000024 0.001944 6 C 0.000059 0.000842 -0.000049 0.000080 7 H 0.000001 -0.000071 0.000001 0.000001 8 H 0.000028 0.000001 0.000000 0.000004 9 C -0.040215 -0.078338 0.000537 0.001953 10 H 0.002328 -0.001961 0.000079 0.002358 11 H -0.002167 0.002631 -0.000064 0.000056 12 C 0.398166 0.267020 -0.048818 -0.050517 13 H 0.461053 -0.041281 -0.000157 0.002268 14 C -0.041281 5.458652 0.387698 0.391229 15 H -0.000157 0.387698 0.503845 -0.023236 16 H 0.002268 0.391229 -0.023236 0.500997 Mulliken charges: 1 1 C -0.457999 2 H 0.213703 3 H 0.224008 4 C -0.190407 5 H 0.218189 6 C -0.418551 7 H 0.208994 8 H 0.202058 9 C -0.418541 10 H 0.202056 11 H 0.209007 12 C -0.190425 13 H 0.218196 14 C -0.457987 15 H 0.224004 16 H 0.213694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020288 4 C 0.027782 6 C -0.007499 9 C -0.007477 12 C 0.027771 14 C -0.020288 Electronic spatial extent (au): = 735.8440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3806 Z= -0.0001 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7371 YY= -38.3897 ZZ= -36.3668 XY= -0.0009 XZ= -0.6173 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9059 YY= 0.4415 ZZ= 2.4644 XY= -0.0009 XZ= -0.6173 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0139 YYY= -1.2386 ZZZ= 0.0002 XYY= 0.0039 XXY= 8.2160 XXZ= 0.0018 XZZ= -0.0008 YZZ= 0.8677 YYZ= -0.0003 XYZ= 0.3083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2155 YYYY= -250.3421 ZZZZ= -92.9416 XXXY= -0.0297 XXXZ= -8.4261 YYYX= 0.0077 YYYZ= 0.0038 ZZZX= -3.2466 ZZZY= -0.0002 XXYY= -136.6780 XXZZ= -121.0124 YYZZ= -59.6718 XXYZ= -0.0001 YYXZ= 3.8691 ZZXY= -0.0001 N-N= 2.187350259202D+02 E-N=-9.757209643224D+02 KE= 2.312792015250D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|SDS111|11-Mar-2014 |0||# opt=modredundant freq hf/3-21g geom=connectivity||Title Card Req uired||0,1|C,0.1512327055,0.7397576115,2.4015725438|H,0.1123901975,1.7 731141089,2.7298656365|H,1.1264813539,0.3465437199,2.6769157447|C,-0.9 226246657,-0.0617411389,3.0937361936|H,-0.9802309355,-1.0982126311,2.8 07375282|C,-1.7583673641,0.4137531371,3.9918614341|H,-2.5032998421,-0. 2046127297,4.455185024|H,-1.7349229231,1.4428853049,4.3002033131|C,-2. 16718327,0.7166877857,-0.3683734356|H,-2.0547159464,-0.3029352407,-0.6 884583203|H,-3.0609395644,1.2191143558,-0.6856991618|C,-1.261286236,1. 3153603559,0.3744958356|H,-1.4116801762,2.3371421479,0.6793468569|C,0. 0183842022,0.6800133468,0.8575355852|H,0.8658044501,1.2016436598,0.420 1875077|H,0.0669747244,-0.3527522338,0.5286394506||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6916669|RMSD=4.122e-009|RMSF=3.266e-005|Dipole =0.1488138,0.0104422,-0.0130713|Quadrupole=0.3037257,1.5875825,-1.8913 082,0.0043893,-0.2720515,1.0526071|PG=C01 [X(C6H10)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 14:06:10 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\ts_chair_guess_bernycalc_partC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1512327055,0.7397576115,2.4015725438 H,0,0.1123901975,1.7731141089,2.7298656365 H,0,1.1264813539,0.3465437199,2.6769157447 C,0,-0.9226246657,-0.0617411389,3.0937361936 H,0,-0.9802309355,-1.0982126311,2.807375282 C,0,-1.7583673641,0.4137531371,3.9918614341 H,0,-2.5032998421,-0.2046127297,4.455185024 H,0,-1.7349229231,1.4428853049,4.3002033131 C,0,-2.16718327,0.7166877857,-0.3683734356 H,0,-2.0547159464,-0.3029352407,-0.6884583203 H,0,-3.0609395644,1.2191143558,-0.6856991618 C,0,-1.261286236,1.3153603559,0.3744958356 H,0,-1.4116801762,2.3371421479,0.6793468569 C,0,0.0183842022,0.6800133468,0.8575355852 H,0,0.8658044501,1.2016436598,0.4201875077 H,0,0.0669747244,-0.3527522338,0.5286394506 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5082 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5509 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.1699 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0768 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3157 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0746 calculate D2E/DX2 analytically ! ! R10 R(6,9) 4.3898 calculate D2E/DX2 analytically ! ! R11 R(6,10) 4.7441 calculate D2E/DX2 analytically ! ! R12 R(7,10) 5.1641 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0746 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3156 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.5082 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4587 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.9865 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.565 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 137.6738 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 109.2886 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 108.3673 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 94.0913 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 112.0517 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 95.7917 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 115.3122 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 124.993 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 119.6947 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 121.8241 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 121.8777 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 53.5655 calculate D2E/DX2 analytically ! ! A16 A(4,6,10) 46.5018 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 116.2981 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 113.8218 calculate D2E/DX2 analytically ! ! A19 A(8,6,9) 102.7647 calculate D2E/DX2 analytically ! ! A20 A(8,6,10) 115.4118 calculate D2E/DX2 analytically ! ! A21 A(6,9,11) 113.7986 calculate D2E/DX2 analytically ! ! A22 A(6,9,12) 53.5899 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 116.3125 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 121.8631 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 121.8241 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 71.1044 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 119.7 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 124.987 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 115.313 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 112.0442 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 108.3795 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 109.2973 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 109.9936 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.453 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 178.2577 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.8002 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -63.9986 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 115.9435 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 56.1313 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -123.9266 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) 32.4017 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) -147.6562 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,12) -58.1878 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 62.4919 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,12) -175.1558 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,15) -54.476 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 64.1788 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -175.1414 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,7) -179.8374 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,8) 0.3343 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) 82.5362 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,10) 96.4483 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.1023 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -179.726 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -97.5241 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -83.612 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 178.7508 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -68.2423 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) 65.7625 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) 178.7693 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) -60.864 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,12) 52.1428 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,6) 52.919 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -114.8788 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) 64.944 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,13) -97.5112 calculate D2E/DX2 analytically ! ! D33 D(6,9,12,14) 82.5165 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -179.7165 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 0.3112 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,13) 0.0966 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,14) -179.8757 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,1) -123.8916 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,15) 115.962 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,16) -1.7841 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) 56.135 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -64.0113 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 178.2426 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 0.151233 0.739758 2.401573 2 1 0 0.112390 1.773114 2.729866 3 1 0 1.126481 0.346544 2.676916 4 6 0 -0.922625 -0.061741 3.093736 5 1 0 -0.980231 -1.098213 2.807375 6 6 0 -1.758367 0.413753 3.991861 7 1 0 -2.503300 -0.204613 4.455185 8 1 0 -1.734923 1.442885 4.300203 9 6 0 -2.167183 0.716688 -0.368373 10 1 0 -2.054716 -0.302935 -0.688458 11 1 0 -3.060940 1.219114 -0.685699 12 6 0 -1.261286 1.315360 0.374496 13 1 0 -1.411680 2.337142 0.679347 14 6 0 0.018384 0.680013 0.857536 15 1 0 0.865804 1.201644 0.420188 16 1 0 0.066975 -0.352752 0.528639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086987 1.751082 0.000000 4 C 1.508198 2.137838 2.130557 0.000000 5 H 2.196138 3.073165 2.557846 1.076845 0.000000 6 C 2.506366 2.634432 3.171112 1.315747 2.072328 7 H 3.486503 3.705397 4.079378 2.091050 2.415272 8 H 2.767087 2.446953 3.467659 2.092676 3.042248 9 C 3.612227 3.988932 4.501002 3.760463 3.845530 10 H 3.937221 4.548766 4.676279 3.955351 3.742704 11 H 4.480969 4.695000 5.440869 4.527374 4.679842 12 C 2.536842 2.764831 3.455601 3.066817 3.438492 13 H 2.821417 2.616399 3.794078 3.438472 4.064027 14 C 1.550893 2.170098 2.156206 2.536985 2.821559 15 H 2.156348 2.495761 2.427338 3.455790 3.794186 16 H 2.169921 3.060517 2.495328 2.764727 2.616293 6 7 8 9 10 6 C 0.000000 7 H 1.073298 0.000000 8 H 1.074587 1.824465 0.000000 9 C 4.389823 4.922244 4.744452 0.000000 10 H 4.744139 5.164103 5.294988 1.074586 0.000000 11 H 4.921877 5.363455 5.164070 1.073279 1.824590 12 C 3.761026 4.528238 3.956232 1.315642 2.092435 13 H 3.846085 4.680716 3.743632 2.072287 3.042104 14 C 3.612719 4.481577 3.938022 2.506173 2.766592 15 H 4.501545 5.441473 4.677232 3.171124 3.467318 16 H 3.989149 4.695319 4.549268 2.634349 2.446504 11 12 13 14 15 11 H 0.000000 12 C 2.090940 0.000000 13 H 2.415242 1.076843 0.000000 14 C 3.486322 1.508161 2.196113 0.000000 15 H 4.079535 2.130618 2.558018 1.086965 0.000000 16 H 3.705298 2.137905 3.073217 1.084960 1.751010 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 -0.760505 -1.074587 0.150376 2 1 0 -0.918676 -1.079552 1.223720 3 1 0 -1.188091 -1.991749 -0.246517 4 6 0 -1.460032 0.109710 -0.468303 5 1 0 -1.334089 0.214425 -1.532618 6 6 0 -2.186799 0.985965 0.191376 7 1 0 -2.665217 1.810401 -0.301970 8 1 0 -2.332134 0.917647 1.253896 9 6 0 2.186307 0.986407 -0.191367 10 1 0 2.331314 0.917976 -1.253922 11 1 0 2.664139 1.811231 0.301858 12 6 0 1.460240 0.109783 0.468383 13 1 0 1.334267 0.214404 1.532703 14 6 0 0.760944 -1.074555 -0.150389 15 1 0 1.188720 -1.991748 0.246170 16 1 0 0.918843 -1.079371 -1.223787 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438746 2.1866238 1.7838219 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 218.7350259202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-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\ts_chair_guess_bernycalc_partC.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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666917 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0018 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.32D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.55D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.79D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.80D-08 4.12D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.07D-09 1.11D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.70D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.75D+00 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=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 7.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 2.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 56.07 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 -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15428 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04818 -0.97732 -0.86490 Alpha occ. eigenvalues -- -0.75868 -0.75496 -0.64666 -0.63626 -0.60001 Alpha occ. eigenvalues -- -0.59895 -0.55354 -0.52378 -0.50003 -0.47374 Alpha occ. eigenvalues -- -0.46625 -0.36010 -0.35779 Alpha virt. eigenvalues -- 0.19005 0.19671 0.28446 0.28763 0.30650 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37656 Alpha virt. eigenvalues -- 0.38337 0.38906 0.44017 0.50065 0.52809 Alpha virt. eigenvalues -- 0.59282 0.61875 0.84677 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94764 0.94781 1.01700 1.02386 1.05194 Alpha virt. eigenvalues -- 1.08796 1.09193 1.12177 1.12276 1.14996 Alpha virt. eigenvalues -- 1.19764 1.23000 1.27927 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40326 1.40425 1.44116 Alpha virt. eigenvalues -- 1.46232 1.48719 1.62135 1.62825 1.65845 Alpha virt. eigenvalues -- 1.72968 1.76965 1.97840 2.18673 2.25570 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458701 0.391226 0.387697 0.266992 -0.041287 -0.078293 2 H 0.391226 0.500963 -0.023224 -0.050525 0.002269 0.001952 3 H 0.387697 -0.023224 0.503870 -0.048832 -0.000157 0.000534 4 C 0.266992 -0.050525 -0.048832 5.266676 0.398162 0.549052 5 H -0.041287 0.002269 -0.000157 0.398162 0.461072 -0.040220 6 C -0.078293 0.001952 0.000534 0.549052 -0.040220 5.187627 7 H 0.002630 0.000056 -0.000064 -0.051165 -0.002168 0.396377 8 H -0.001957 0.002356 0.000079 -0.055028 0.002327 0.399953 9 C 0.000842 0.000080 -0.000049 0.000698 0.000060 -0.000064 10 H 0.000001 0.000004 0.000000 0.000027 0.000028 0.000000 11 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 12 C -0.090309 -0.001254 0.003926 0.001762 0.000185 0.000696 13 H -0.000403 0.001943 -0.000024 0.000186 0.000019 0.000059 14 C 0.248455 -0.041160 -0.045060 -0.090272 -0.000400 0.000842 15 H -0.045036 -0.001295 -0.001409 0.003923 -0.000024 -0.000049 16 H -0.041188 0.002905 -0.001295 -0.001254 0.001944 0.000080 7 8 9 10 11 12 1 C 0.002630 -0.001957 0.000842 0.000001 -0.000071 -0.090309 2 H 0.000056 0.002356 0.000080 0.000004 0.000001 -0.001254 3 H -0.000064 0.000079 -0.000049 0.000000 0.000001 0.003926 4 C -0.051165 -0.055028 0.000698 0.000027 0.000006 0.001762 5 H -0.002168 0.002327 0.000060 0.000028 0.000001 0.000185 6 C 0.396377 0.399953 -0.000064 0.000000 0.000004 0.000696 7 H 0.467218 -0.021821 0.000004 0.000000 0.000000 0.000006 8 H -0.021821 0.471972 0.000000 0.000000 0.000000 0.000027 9 C 0.000004 0.000000 5.187664 0.399980 0.396389 0.548999 10 H 0.000000 0.000000 0.399980 0.471968 -0.021802 -0.055067 11 H 0.000000 0.000000 0.396389 -0.021802 0.467183 -0.051174 12 C 0.000006 0.000027 0.548999 -0.055067 -0.051174 5.266778 13 H 0.000001 0.000028 -0.040215 0.002328 -0.002167 0.398166 14 C -0.000071 0.000001 -0.078338 -0.001961 0.002631 0.267020 15 H 0.000001 0.000000 0.000537 0.000079 -0.000064 -0.048818 16 H 0.000001 0.000004 0.001953 0.002358 0.000056 -0.050517 13 14 15 16 1 C -0.000403 0.248455 -0.045036 -0.041188 2 H 0.001943 -0.041160 -0.001295 0.002905 3 H -0.000024 -0.045060 -0.001409 -0.001295 4 C 0.000186 -0.090272 0.003923 -0.001254 5 H 0.000019 -0.000400 -0.000024 0.001944 6 C 0.000059 0.000842 -0.000049 0.000080 7 H 0.000001 -0.000071 0.000001 0.000001 8 H 0.000028 0.000001 0.000000 0.000004 9 C -0.040215 -0.078338 0.000537 0.001953 10 H 0.002328 -0.001961 0.000079 0.002358 11 H -0.002167 0.002631 -0.000064 0.000056 12 C 0.398166 0.267020 -0.048818 -0.050517 13 H 0.461053 -0.041281 -0.000157 0.002268 14 C -0.041281 5.458652 0.387698 0.391229 15 H -0.000157 0.387698 0.503845 -0.023236 16 H 0.002268 0.391229 -0.023236 0.500997 Mulliken charges: 1 1 C -0.457999 2 H 0.213703 3 H 0.224008 4 C -0.190407 5 H 0.218189 6 C -0.418551 7 H 0.208994 8 H 0.202058 9 C -0.418540 10 H 0.202056 11 H 0.209007 12 C -0.190425 13 H 0.218196 14 C -0.457987 15 H 0.224004 16 H 0.213694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020288 4 C 0.027782 6 C -0.007499 9 C -0.007477 12 C 0.027771 14 C -0.020288 APT charges: 1 1 C 0.101862 2 H -0.020669 3 H -0.042536 4 C 0.012842 5 H 0.013539 6 C -0.133348 7 H 0.032769 8 H 0.035530 9 C -0.133343 10 H 0.035528 11 H 0.032804 12 C 0.012809 13 H 0.013551 14 C 0.101853 15 H -0.042518 16 H -0.020675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038657 4 C 0.026381 6 C -0.065048 9 C -0.065011 12 C 0.026361 14 C 0.038661 Electronic spatial extent (au): = 735.8440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.3806 Z= -0.0001 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7371 YY= -38.3897 ZZ= -36.3668 XY= -0.0009 XZ= -0.6173 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9059 YY= 0.4415 ZZ= 2.4644 XY= -0.0009 XZ= -0.6173 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0139 YYY= -1.2386 ZZZ= 0.0002 XYY= 0.0039 XXY= 8.2160 XXZ= 0.0018 XZZ= -0.0008 YZZ= 0.8677 YYZ= -0.0003 XYZ= 0.3083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2155 YYYY= -250.3421 ZZZZ= -92.9415 XXXY= -0.0297 XXXZ= -8.4261 YYYX= 0.0077 YYYZ= 0.0038 ZZZX= -3.2466 ZZZY= -0.0002 XXYY= -136.6780 XXZZ= -121.0124 YYZZ= -59.6718 XXYZ= -0.0001 YYXZ= 3.8691 ZZXY= -0.0001 N-N= 2.187350259202D+02 E-N=-9.757209647616D+02 KE= 2.312792016166D+02 Exact polarizability: 54.731 -0.007 59.726 -9.359 -0.001 53.754 Approx polarizability: 40.408 -0.006 50.341 -8.585 -0.002 50.306 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 --- -4.0444 0.0007 0.0007 0.0008 2.9549 4.3963 Low frequencies --- 63.9063 98.4751 113.3055 Diagonal vibrational polarizability: 4.0531106 2.1083493 0.7095108 Diagonal vibrational hyperpolarizability: 0.3932214 88.9577829 0.1325515 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 -- 63.9044 98.4748 113.3054 Red. masses -- 2.4702 2.2028 2.1778 Frc consts -- 0.0059 0.0126 0.0165 IR Inten -- 0.0312 0.0253 0.0131 Raman Activ -- 17.1646 6.2221 4.3578 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 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 0.04 0.03 0.03 -0.01 -0.08 -0.03 -0.16 -0.22 -0.12 3 1 0.00 -0.06 0.09 0.05 -0.10 -0.02 0.00 0.01 -0.29 4 6 -0.01 -0.07 -0.03 -0.12 -0.12 -0.02 0.13 0.07 0.00 5 1 -0.19 -0.25 -0.07 -0.38 -0.27 -0.07 0.27 0.25 0.04 6 6 0.21 0.11 -0.03 0.13 0.03 0.05 0.11 0.00 0.07 7 1 0.21 0.08 -0.07 0.08 0.01 0.06 0.23 0.13 0.16 8 1 0.40 0.29 0.00 0.40 0.18 0.09 -0.03 -0.18 0.04 9 6 -0.21 0.11 0.03 0.13 -0.03 0.05 -0.11 0.00 -0.07 10 1 -0.41 0.30 -0.01 0.39 -0.18 0.09 0.03 -0.18 -0.04 11 1 -0.21 0.08 0.07 0.07 -0.01 0.06 -0.23 0.13 -0.16 12 6 0.01 -0.08 0.03 -0.12 0.12 -0.02 -0.13 0.07 0.00 13 1 0.20 -0.26 0.07 -0.37 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 -0.09 0.05 0.10 -0.02 0.00 0.01 0.29 16 1 -0.04 0.02 -0.03 -0.01 0.08 -0.03 0.16 -0.22 0.12 4 5 6 A A A Frequencies -- 289.8118 386.6588 465.4662 Red. masses -- 2.1462 1.7107 2.1415 Frc consts -- 0.1062 0.1507 0.2734 IR Inten -- 0.0338 2.8061 0.4531 Raman Activ -- 3.3587 2.1947 5.1113 Depolar (P) -- 0.7404 0.7500 0.1286 Depolar (U) -- 0.8508 0.8571 0.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.14 0.07 0.13 -0.01 -0.04 -0.10 -0.03 2 1 0.21 0.08 0.16 0.17 0.33 0.01 -0.10 -0.37 -0.04 3 1 -0.10 -0.03 0.27 -0.06 0.09 0.22 0.02 -0.02 -0.28 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 -0.27 -0.04 -0.10 -0.07 -0.03 0.11 6 6 0.01 0.02 -0.06 -0.03 -0.02 0.04 -0.07 0.11 -0.03 7 1 0.17 0.04 -0.19 -0.30 -0.13 0.12 0.05 0.07 -0.23 8 1 -0.25 0.03 -0.10 0.24 0.02 0.08 -0.20 0.32 -0.03 9 6 -0.01 0.02 0.06 -0.03 0.02 0.04 0.07 0.11 0.03 10 1 0.25 0.03 0.10 0.24 -0.02 0.08 0.20 0.31 0.03 11 1 -0.17 0.04 0.19 -0.30 0.13 0.12 -0.05 0.07 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 -0.27 0.04 -0.10 0.07 -0.03 -0.11 14 6 -0.03 -0.03 -0.14 0.07 -0.13 -0.01 0.04 -0.10 0.03 15 1 0.10 -0.03 -0.27 -0.06 -0.09 0.22 -0.02 -0.02 0.28 16 1 -0.21 0.08 -0.16 0.17 -0.33 0.01 0.10 -0.37 0.04 7 8 9 A A A Frequencies -- 483.5694 683.1267 729.3552 Red. masses -- 2.0144 1.4804 1.4002 Frc consts -- 0.2775 0.4070 0.4388 IR Inten -- 0.2430 8.0721 17.3707 Raman Activ -- 5.1336 22.6562 0.3668 Depolar (P) -- 0.7500 0.7077 0.7500 Depolar (U) -- 0.8571 0.8288 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.05 0.05 0.02 -0.01 -0.07 0.01 0.04 2 1 -0.14 0.24 0.04 0.00 -0.13 -0.02 -0.28 -0.21 0.00 3 1 -0.12 -0.06 0.21 -0.02 0.12 -0.17 -0.05 0.13 -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 0.09 -0.08 -0.14 -0.16 0.00 -0.08 -0.16 -0.04 6 6 0.08 -0.10 0.03 0.00 -0.03 -0.01 0.02 -0.04 -0.01 7 1 0.18 0.09 0.26 -0.38 -0.33 -0.14 -0.32 -0.25 -0.03 8 1 0.05 -0.39 0.00 0.24 0.21 0.04 0.26 0.06 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 -0.24 0.20 -0.04 0.26 -0.06 0.03 11 1 0.18 -0.09 0.26 0.38 -0.33 0.14 -0.32 0.25 -0.03 12 6 0.02 0.02 -0.11 -0.12 0.04 -0.05 0.09 -0.03 0.00 13 1 0.19 -0.09 -0.08 0.14 -0.16 0.00 -0.08 0.16 -0.04 14 6 -0.12 -0.01 0.05 -0.05 0.02 0.01 -0.07 -0.01 0.04 15 1 -0.12 0.06 0.22 0.02 0.12 0.17 -0.05 -0.13 -0.26 16 1 -0.14 -0.24 0.04 0.00 -0.13 0.02 -0.28 0.21 0.00 10 11 12 A A A Frequencies -- 878.2628 929.1180 1050.9475 Red. masses -- 2.3739 1.9769 1.3527 Frc consts -- 1.0789 1.0055 0.8802 IR Inten -- 0.1826 0.4140 2.9504 Raman Activ -- 15.7771 2.8999 2.2582 Depolar (P) -- 0.2009 0.7500 0.2673 Depolar (U) -- 0.3345 0.8571 0.4219 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.17 -0.03 -0.09 0.04 -0.11 -0.04 0.03 0.10 2 1 -0.02 -0.12 -0.05 0.21 0.24 -0.06 -0.06 -0.33 0.10 3 1 0.38 0.13 -0.27 -0.33 0.03 0.18 0.04 0.12 -0.22 4 6 -0.02 -0.12 0.07 0.06 -0.06 0.10 -0.01 0.00 -0.01 5 1 0.10 -0.05 0.09 -0.02 -0.02 0.09 0.15 -0.24 -0.01 6 6 0.04 -0.06 0.00 0.04 -0.06 0.02 -0.01 0.02 -0.05 7 1 0.33 0.02 -0.15 0.08 -0.22 -0.29 -0.10 0.15 0.27 8 1 -0.17 0.02 -0.03 -0.11 0.21 0.01 0.19 -0.27 -0.03 9 6 -0.04 -0.06 0.00 0.04 0.06 0.02 0.01 0.02 0.05 10 1 0.17 0.02 0.03 -0.11 -0.21 0.01 -0.19 -0.27 0.03 11 1 -0.33 0.02 0.15 0.09 0.22 -0.29 0.10 0.15 -0.27 12 6 0.02 -0.12 -0.07 0.06 0.06 0.10 0.01 0.00 0.01 13 1 -0.10 -0.05 -0.09 -0.02 0.02 0.10 -0.15 -0.24 0.01 14 6 -0.08 0.17 0.03 -0.09 -0.05 -0.11 0.04 0.03 -0.10 15 1 -0.38 0.13 0.27 -0.33 -0.04 0.18 -0.04 0.12 0.22 16 1 0.02 -0.12 0.05 0.21 -0.24 -0.06 0.06 -0.33 -0.10 13 14 15 A A A Frequencies -- 1072.5302 1077.2599 1108.2992 Red. masses -- 1.8490 3.0786 1.2252 Frc consts -- 1.2531 2.1050 0.8867 IR Inten -- 13.2603 0.5928 100.8752 Raman Activ -- 1.3684 13.0209 0.4325 Depolar (P) -- 0.7499 0.6608 0.7500 Depolar (U) -- 0.8571 0.7957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.02 0.27 -0.09 -0.02 0.01 0.03 0.00 2 1 -0.22 -0.12 -0.03 0.36 -0.17 -0.01 -0.02 -0.02 0.00 3 1 0.02 0.30 -0.30 0.35 -0.14 0.01 0.01 0.05 -0.06 4 6 -0.04 -0.06 0.02 -0.03 0.04 -0.05 -0.01 -0.01 0.00 5 1 -0.05 -0.09 0.01 0.02 0.08 -0.05 -0.21 -0.17 -0.04 6 6 -0.01 -0.06 0.00 -0.05 0.06 -0.02 0.08 0.05 0.01 7 1 0.42 0.17 -0.03 -0.05 0.19 0.20 -0.19 -0.14 -0.04 8 1 -0.03 0.02 0.00 0.10 -0.07 0.00 -0.48 -0.34 -0.09 9 6 -0.01 0.06 0.00 0.05 0.06 0.02 0.08 -0.05 0.01 10 1 -0.03 -0.02 0.00 -0.10 -0.07 0.00 -0.48 0.34 -0.09 11 1 0.42 -0.17 -0.03 0.06 0.19 -0.20 -0.19 0.14 -0.04 12 6 -0.04 0.06 0.02 0.03 0.04 0.05 -0.01 0.01 0.00 13 1 -0.05 0.09 0.01 -0.03 0.09 0.05 -0.21 0.17 -0.04 14 6 0.04 -0.17 0.02 -0.27 -0.09 0.02 0.01 -0.03 0.00 15 1 0.02 -0.30 -0.30 -0.35 -0.14 -0.02 0.01 -0.05 -0.06 16 1 -0.21 0.12 -0.03 -0.37 -0.17 0.01 -0.02 0.02 0.00 16 17 18 A A A Frequencies -- 1110.6528 1158.9928 1163.1323 Red. masses -- 1.2527 1.2153 1.1876 Frc consts -- 0.9105 0.9618 0.9467 IR Inten -- 43.0138 0.9412 0.6553 Raman Activ -- 2.8479 0.2469 8.5928 Depolar (P) -- 0.7497 0.7500 0.6728 Depolar (U) -- 0.8569 0.8571 0.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.02 0.02 -0.01 0.01 0.01 2 1 0.03 -0.01 0.00 -0.28 0.08 -0.03 -0.04 -0.02 0.00 3 1 0.04 -0.01 -0.01 0.17 -0.04 -0.02 0.07 -0.04 0.02 4 6 -0.01 0.00 0.00 -0.05 -0.02 -0.04 -0.06 -0.04 -0.01 5 1 -0.16 -0.12 -0.03 0.14 0.40 0.02 0.46 0.31 0.09 6 6 0.08 0.06 0.01 0.04 -0.01 0.05 0.04 0.03 0.01 7 1 -0.29 -0.18 -0.04 -0.10 -0.25 -0.24 -0.32 -0.21 -0.05 8 1 -0.46 -0.33 -0.09 -0.11 0.23 0.03 0.13 0.08 0.02 9 6 -0.08 0.06 -0.01 0.04 0.01 0.05 -0.04 0.03 -0.01 10 1 0.46 -0.33 0.09 -0.11 -0.23 0.04 -0.13 0.08 -0.02 11 1 0.29 -0.18 0.04 -0.10 0.25 -0.24 0.32 -0.21 0.05 12 6 0.01 0.00 0.00 -0.05 0.02 -0.04 0.06 -0.04 0.01 13 1 0.16 -0.12 0.03 0.14 -0.40 0.02 -0.46 0.31 -0.09 14 6 -0.01 0.00 0.00 0.02 -0.02 0.02 0.01 0.01 -0.01 15 1 -0.04 -0.01 0.01 0.17 0.04 -0.02 -0.07 -0.04 -0.02 16 1 -0.03 -0.01 0.00 -0.28 -0.08 -0.03 0.04 -0.02 0.00 19 20 21 A A A Frequencies -- 1181.0759 1306.4154 1376.3525 Red. masses -- 1.3550 1.9533 1.1607 Frc consts -- 1.1136 1.9642 1.2955 IR Inten -- 6.9720 0.0136 0.5851 Raman Activ -- 1.6293 1.6936 21.4068 Depolar (P) -- 0.7500 0.5975 0.3738 Depolar (U) -- 0.8571 0.7481 0.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 0.01 -0.01 0.14 -0.06 0.00 0.02 2 1 0.17 -0.11 0.01 -0.07 -0.30 0.12 -0.12 0.06 0.01 3 1 -0.11 0.11 -0.05 0.10 0.06 -0.14 0.58 -0.34 0.10 4 6 -0.06 -0.07 0.03 -0.02 0.06 -0.11 0.05 0.02 0.01 5 1 0.49 0.03 0.11 -0.18 0.27 -0.11 -0.04 -0.05 -0.01 6 6 0.03 0.04 -0.03 0.03 -0.05 0.05 -0.02 0.01 0.00 7 1 -0.30 -0.06 0.12 0.16 -0.15 -0.25 -0.05 0.00 0.03 8 1 0.18 -0.15 -0.02 -0.18 0.23 0.03 0.02 0.04 0.01 9 6 0.03 -0.04 -0.03 -0.03 -0.05 -0.05 0.02 0.01 0.00 10 1 0.18 0.15 -0.02 0.18 0.23 -0.03 -0.02 0.04 -0.01 11 1 -0.30 0.06 0.12 -0.16 -0.15 0.25 0.05 0.00 -0.03 12 6 -0.06 0.07 0.03 0.02 0.06 0.11 -0.05 0.02 -0.01 13 1 0.49 -0.03 0.11 0.18 0.27 0.11 0.04 -0.05 0.01 14 6 0.00 -0.05 -0.01 -0.01 -0.01 -0.14 0.06 0.00 -0.01 15 1 -0.11 -0.11 -0.05 -0.10 0.06 0.14 -0.58 -0.34 -0.10 16 1 0.17 0.11 0.01 0.07 -0.30 -0.12 0.12 0.06 -0.01 22 23 24 A A A Frequencies -- 1387.0570 1464.0911 1465.2546 Red. masses -- 1.3265 1.2615 1.2489 Frc consts -- 1.5037 1.5932 1.5798 IR Inten -- 0.6840 0.0450 1.2989 Raman Activ -- 11.2270 21.4836 25.9354 Depolar (P) -- 0.7500 0.3125 0.7493 Depolar (U) -- 0.8571 0.4761 0.8567 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 0.02 -0.01 0.02 2 1 -0.45 0.36 -0.13 0.19 -0.08 0.03 -0.02 -0.04 0.02 3 1 0.20 -0.13 0.06 0.04 -0.02 0.00 -0.14 0.06 0.01 4 6 0.03 -0.04 0.07 -0.01 0.00 0.06 -0.01 -0.01 0.06 5 1 0.01 -0.09 0.07 -0.35 0.49 0.08 -0.34 0.48 0.07 6 6 -0.02 0.04 -0.03 0.02 -0.02 -0.08 0.02 -0.01 -0.07 7 1 -0.10 0.10 0.16 0.01 -0.01 -0.03 0.00 0.01 0.00 8 1 0.07 -0.09 -0.01 0.20 -0.25 -0.08 0.17 -0.23 -0.07 9 6 -0.02 -0.04 -0.03 -0.02 -0.02 0.07 0.02 0.01 -0.08 10 1 0.07 0.09 -0.01 -0.19 -0.24 0.07 0.18 0.25 -0.08 11 1 -0.10 -0.10 0.16 0.00 -0.01 0.03 0.00 0.00 -0.01 12 6 0.03 0.04 0.07 0.01 0.00 -0.06 -0.01 0.01 0.06 13 1 0.01 0.09 0.07 0.32 0.45 -0.07 -0.36 -0.51 0.07 14 6 0.02 -0.01 -0.06 0.03 0.01 0.00 0.01 0.01 0.02 15 1 0.20 0.13 0.06 -0.05 -0.02 0.00 -0.13 -0.06 0.01 16 1 -0.45 -0.36 -0.13 -0.19 -0.08 -0.03 0.00 0.05 0.02 25 26 27 A A A Frequencies -- 1484.1173 1511.5950 1614.3947 Red. masses -- 1.2421 1.3229 1.1717 Frc consts -- 1.6119 1.7810 1.7993 IR Inten -- 1.0488 1.4485 2.2920 Raman Activ -- 6.8525 3.5008 11.0709 Depolar (P) -- 0.4900 0.7500 0.1589 Depolar (U) -- 0.6577 0.8571 0.2742 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 0.62 -0.20 0.05 0.24 -0.12 0.03 0.16 0.09 0.03 3 1 0.04 -0.06 0.01 0.57 -0.24 0.04 0.01 0.07 -0.17 4 6 -0.01 0.03 -0.03 0.01 0.02 0.03 0.04 -0.06 -0.02 5 1 0.13 -0.15 -0.03 -0.05 0.04 0.03 -0.10 0.16 -0.02 6 6 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.02 7 1 0.04 -0.06 -0.09 0.02 -0.04 -0.06 -0.18 0.15 0.40 8 1 -0.01 0.04 0.02 0.09 -0.09 -0.01 -0.23 0.34 -0.02 9 6 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.02 10 1 0.01 0.05 -0.02 0.09 0.09 -0.01 0.23 0.34 0.01 11 1 -0.04 -0.06 0.09 0.02 0.04 -0.06 0.18 0.15 -0.40 12 6 0.01 0.03 0.03 0.01 -0.02 0.03 -0.04 -0.06 0.02 13 1 -0.13 -0.15 0.03 -0.06 -0.04 0.03 0.10 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 -0.04 -0.06 -0.01 0.57 0.24 0.04 -0.01 0.07 0.17 16 1 -0.62 -0.20 -0.05 0.24 0.12 0.03 -0.16 0.09 -0.03 28 29 30 A A A Frequencies -- 1617.6925 1645.6147 1650.0617 Red. masses -- 1.1927 1.0836 1.1032 Frc consts -- 1.8389 1.7289 1.7697 IR Inten -- 3.0531 15.8073 1.3089 Raman Activ -- 16.5115 17.8251 12.1506 Depolar (P) -- 0.7500 0.7500 0.6453 Depolar (U) -- 0.8571 0.8571 0.7844 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 0.11 -0.05 0.02 -0.21 -0.45 -0.06 0.14 0.45 0.04 3 1 0.03 0.02 -0.05 -0.11 -0.13 0.47 0.12 0.11 -0.44 4 6 0.05 -0.07 -0.02 0.01 0.00 0.00 -0.02 0.01 0.00 5 1 -0.12 0.18 -0.02 0.00 -0.02 -0.01 0.05 -0.04 0.00 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 -0.10 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 -0.10 -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 0.00 0.02 0.01 0.00 13 1 -0.11 -0.18 -0.02 0.00 0.02 -0.01 -0.05 -0.04 0.00 14 6 -0.02 -0.02 0.01 0.02 -0.04 -0.03 0.01 -0.05 -0.03 15 1 0.03 -0.02 -0.05 -0.11 0.13 0.46 -0.12 0.11 0.45 16 1 0.11 0.05 0.02 -0.21 0.44 -0.05 -0.14 0.46 -0.04 31 32 33 A A A Frequencies -- 1858.0130 1858.6517 3184.1439 Red. masses -- 4.0353 4.0910 1.0617 Frc consts -- 8.2078 8.3267 6.3419 IR Inten -- 8.5026 6.8028 15.8655 Raman Activ -- 14.4361 29.8093 44.2466 Depolar (P) -- 0.5034 0.0442 0.7499 Depolar (U) -- 0.6697 0.0847 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.04 0.00 2 1 -0.10 0.10 -0.03 0.03 -0.07 0.01 0.04 -0.01 -0.30 3 1 0.07 -0.07 0.05 -0.04 0.04 0.00 0.24 0.54 0.25 4 6 -0.20 0.25 0.13 0.10 -0.13 -0.06 0.00 0.00 0.00 5 1 0.16 -0.29 0.17 -0.08 0.14 -0.08 0.00 0.00 0.00 6 6 0.18 -0.22 -0.15 -0.09 0.11 0.07 0.00 0.00 0.00 7 1 -0.04 -0.06 0.42 0.02 0.03 -0.21 0.00 0.00 0.00 8 1 -0.21 0.37 -0.21 0.10 -0.18 0.10 0.00 0.00 0.01 9 6 0.09 0.11 -0.07 0.18 0.22 -0.15 0.00 0.00 0.00 10 1 -0.11 -0.18 -0.10 -0.21 -0.37 -0.21 0.00 0.00 0.01 11 1 -0.02 0.03 0.21 -0.04 0.06 0.42 0.00 0.00 0.00 12 6 -0.10 -0.12 0.06 -0.20 -0.26 0.13 0.00 0.00 0.00 13 1 0.08 0.14 0.08 0.16 0.28 0.17 0.00 0.00 0.00 14 6 0.02 0.01 -0.01 0.03 0.04 -0.01 -0.02 0.04 0.00 15 1 0.03 0.03 0.04 0.07 0.08 0.03 0.24 -0.53 0.24 16 1 -0.07 -0.04 -0.02 -0.09 -0.12 -0.02 0.04 0.01 -0.30 34 35 36 A A A Frequencies -- 3197.7732 3224.7973 3241.1934 Red. masses -- 1.0595 1.1019 1.0986 Frc consts -- 6.3831 6.7516 6.8000 IR Inten -- 51.8641 6.9809 27.2675 Raman Activ -- 185.5389 103.8529 24.5066 Depolar (P) -- 0.0852 0.7471 0.7500 Depolar (U) -- 0.1571 0.8552 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.01 0.03 0.06 0.00 -0.02 -0.06 2 1 -0.05 0.01 0.40 0.08 0.00 -0.57 -0.09 0.00 0.63 3 1 -0.22 -0.48 -0.22 -0.15 -0.34 -0.14 0.12 0.24 0.10 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.01 -0.01 0.00 0.06 0.02 0.01 -0.11 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 0.02 0.00 0.00 -0.02 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 -0.02 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.01 0.01 0.00 -0.06 0.02 -0.01 -0.11 14 6 -0.02 0.04 0.02 -0.01 0.03 -0.06 0.00 0.02 -0.06 15 1 0.23 -0.49 0.22 0.16 -0.34 0.14 0.12 -0.24 0.10 16 1 0.05 0.01 -0.40 -0.08 0.00 0.57 -0.09 0.00 0.62 37 38 39 A A A Frequencies -- 3303.0645 3304.7780 3316.3846 Red. masses -- 1.0704 1.0690 1.0851 Frc consts -- 6.8809 6.8788 7.0312 IR Inten -- 2.0687 37.3246 6.3234 Raman Activ -- 21.2228 20.6008 8.1428 Depolar (P) -- 0.5875 0.7500 0.5759 Depolar (U) -- 0.7402 0.8571 0.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 3 1 0.01 0.03 0.01 0.01 0.03 0.01 0.01 0.03 0.01 4 6 0.00 0.01 -0.04 0.00 0.01 -0.04 0.01 0.00 -0.04 5 1 -0.06 -0.05 0.54 -0.06 -0.05 0.49 -0.06 -0.05 0.48 6 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.03 7 1 -0.15 0.27 -0.17 -0.16 0.28 -0.17 0.13 -0.22 0.14 8 1 -0.04 -0.02 0.29 -0.04 -0.02 0.31 0.07 0.04 -0.50 9 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 10 1 0.04 -0.02 -0.29 -0.04 0.02 0.31 0.06 -0.03 -0.42 11 1 0.15 0.26 0.16 -0.16 -0.28 -0.17 0.10 0.18 0.11 12 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.01 0.00 -0.04 13 1 0.06 -0.05 -0.53 -0.06 0.05 0.51 -0.05 0.04 0.41 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 16 1 0.00 0.00 -0.04 -0.01 0.00 0.09 -0.01 0.00 0.04 40 41 42 A A A Frequencies -- 3316.5055 3385.4735 3385.8872 Red. masses -- 1.0833 1.1139 1.1138 Frc consts -- 7.0207 7.5218 7.5233 IR Inten -- 2.6683 10.7786 31.1808 Raman Activ -- 222.5117 76.9944 49.4960 Depolar (P) -- 0.1367 0.5395 0.7355 Depolar (U) -- 0.2406 0.7009 0.8476 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 -0.02 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 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 -0.05 -0.04 0.38 0.02 0.01 -0.14 -0.01 -0.01 0.10 6 6 -0.02 0.02 0.03 0.02 -0.04 0.06 -0.01 0.03 -0.04 7 1 0.11 -0.20 0.12 -0.29 0.50 -0.29 0.19 -0.33 0.19 8 1 0.06 0.03 -0.43 0.07 0.02 -0.49 -0.05 -0.02 0.33 9 6 0.02 0.02 -0.03 -0.01 -0.03 -0.04 -0.02 -0.04 -0.06 10 1 -0.07 0.04 0.51 -0.05 0.02 0.33 -0.07 0.02 0.49 11 1 -0.13 -0.23 -0.15 0.19 0.33 0.20 0.29 0.50 0.29 12 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.06 -0.04 -0.46 -0.01 0.01 0.09 -0.02 0.01 0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 -0.01 0.00 0.00 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 -- 314.20275 825.355151011.72723 X 0.99996 -0.00001 -0.00920 Y 0.00001 1.00000 0.00000 Z 0.00920 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27566 0.10494 0.08561 Rotational constants (GHZ): 5.74387 2.18662 1.78382 Zero-point vibrational energy 401605.9 (Joules/Mol) 95.98610 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.94 141.68 163.02 416.97 556.32 (Kelvin) 669.70 695.75 982.87 1049.38 1263.62 1336.79 1512.08 1543.13 1549.93 1594.59 1597.98 1667.53 1673.49 1699.30 1879.64 1980.26 1995.66 2106.50 2108.17 2135.31 2174.85 2322.75 2327.50 2367.67 2374.07 2673.26 2674.18 4581.27 4600.88 4639.76 4663.35 4752.37 4754.83 4771.53 4771.71 4870.94 4871.53 Zero-point correction= 0.152964 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121541 Sum of electronic and zero-point Energies= -231.538703 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.328 82.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.366 16.469 Vibration 1 0.597 1.972 4.333 Vibration 2 0.604 1.950 3.484 Vibration 3 0.607 1.938 3.211 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.701 Q Log10(Q) Ln(Q) Total Bot 0.124438D-55 -55.905046 -128.726125 Total V=0 0.283905D+15 14.453173 33.279660 Vib (Bot) 0.232195D-68 -68.634146 -158.035963 Vib (Bot) 1 0.322992D+01 0.509192 1.172457 Vib (Bot) 2 0.208467D+01 0.319038 0.734612 Vib (Bot) 3 0.180632D+01 0.256795 0.591292 Vib (Bot) 4 0.659921D+00 -0.180508 -0.415635 Vib (Bot) 5 0.465421D+00 -0.332154 -0.764812 Vib (Bot) 6 0.363758D+00 -0.439188 -1.011267 Vib (Bot) 7 0.344798D+00 -0.462435 -1.064796 Vib (V=0) 0.529751D+02 1.724072 3.969822 Vib (V=0) 1 0.376839D+01 0.576156 1.326648 Vib (V=0) 2 0.264380D+01 0.422228 0.972216 Vib (V=0) 3 0.237424D+01 0.375525 0.864679 Vib (V=0) 4 0.132795D+01 0.123181 0.283634 Vib (V=0) 5 0.118309D+01 0.073019 0.168133 Vib (V=0) 6 0.111832D+01 0.048566 0.111828 Vib (V=0) 7 0.110736D+01 0.044289 0.101979 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183360D+06 5.263304 12.119204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070269 0.000001872 -0.000016090 2 1 -0.000009503 0.000003769 -0.000029731 3 1 -0.000015307 0.000011433 0.000023628 4 6 -0.000094654 -0.000016385 0.000092255 5 1 -0.000008620 0.000011455 -0.000006595 6 6 0.000061686 -0.000057533 -0.000078730 7 1 0.000002057 0.000013436 0.000003610 8 1 0.000016645 0.000002418 -0.000017523 9 6 -0.000003663 0.000003636 0.000017474 10 1 -0.000012154 0.000000716 -0.000004326 11 1 -0.000003349 -0.000018528 -0.000031907 12 6 -0.000039300 0.000051299 0.000014353 13 1 -0.000000501 -0.000008261 0.000000203 14 6 0.000064522 -0.000011752 0.000024394 15 1 -0.000007024 0.000006869 -0.000004220 16 1 -0.000021105 0.000005557 0.000013206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094654 RMS 0.000032655 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103960 RMS 0.000016114 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 --- 0.00027 0.00099 0.00236 0.00805 0.01356 Eigenvalues --- 0.01476 0.01704 0.02422 0.02510 0.02621 Eigenvalues --- 0.02856 0.03174 0.05276 0.05514 0.06451 Eigenvalues --- 0.07013 0.07446 0.08315 0.08456 0.08868 Eigenvalues --- 0.09910 0.10212 0.10607 0.13904 0.14548 Eigenvalues --- 0.14964 0.19636 0.23044 0.29622 0.30086 Eigenvalues --- 0.31315 0.36077 0.36286 0.36588 0.36741 Eigenvalues --- 0.37307 0.38744 0.38860 0.39525 0.39868 Eigenvalues --- 0.65636 0.70257 Angle between quadratic step and forces= 72.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043616 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 -0.00001 0.00000 -0.00001 -0.00001 2.05025 R2 2.05411 -0.00001 0.00000 -0.00005 -0.00005 2.05405 R3 2.85008 0.00005 0.00000 0.00020 0.00020 2.85028 R4 2.93076 -0.00001 0.00000 -0.00014 -0.00014 2.93062 R5 4.10056 -0.00001 0.00000 -0.00014 -0.00014 4.10041 R6 2.03494 -0.00001 0.00000 -0.00004 -0.00004 2.03491 R7 2.48640 -0.00010 0.00000 -0.00017 -0.00017 2.48623 R8 2.02824 0.00000 0.00000 -0.00003 -0.00003 2.02821 R9 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R10 8.29556 -0.00001 0.00000 0.00072 0.00072 8.29629 R11 8.96512 0.00000 0.00000 0.00133 0.00133 8.96646 R12 9.75874 0.00000 0.00000 0.00179 0.00179 9.76053 R13 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R14 2.02820 0.00000 0.00000 0.00001 0.00001 2.02821 R15 2.48620 0.00004 0.00000 0.00003 0.00003 2.48623 R16 2.03494 -0.00001 0.00000 -0.00003 -0.00003 2.03491 R17 2.85001 0.00005 0.00000 0.00027 0.00027 2.85028 R18 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05405 R19 2.05028 0.00000 0.00000 -0.00003 -0.00003 2.05025 A1 1.87551 0.00000 0.00000 0.00005 0.00005 1.87555 A2 1.91963 0.00001 0.00000 -0.00007 -0.00007 1.91956 A3 1.91227 -0.00001 0.00000 -0.00026 -0.00026 1.91201 A4 2.40286 -0.00001 0.00000 -0.00024 -0.00024 2.40262 A5 1.90745 -0.00001 0.00000 0.00006 0.00006 1.90751 A6 1.89137 0.00002 0.00000 0.00039 0.00039 1.89176 A7 1.64220 0.00002 0.00000 0.00050 0.00050 1.64270 A8 1.95567 0.00000 0.00000 -0.00016 -0.00016 1.95551 A9 1.67188 -0.00001 0.00000 -0.00020 -0.00020 1.67168 A10 2.01258 0.00001 0.00000 0.00010 0.00010 2.01268 A11 2.18154 -0.00001 0.00000 -0.00030 -0.00030 2.18124 A12 2.08907 0.00000 0.00000 0.00020 0.00020 2.08927 A13 2.12623 0.00000 0.00000 0.00025 0.00025 2.12648 A14 2.12717 -0.00001 0.00000 -0.00027 -0.00027 2.12690 A15 0.93489 0.00002 0.00000 -0.00013 -0.00013 0.93476 A16 0.81161 0.00002 0.00000 -0.00026 -0.00026 0.81135 A17 2.02978 0.00000 0.00000 0.00002 0.00002 2.02981 A18 1.98657 0.00000 0.00000 0.00005 0.00005 1.98662 A19 1.79358 -0.00001 0.00000 0.00002 0.00002 1.79360 A20 2.01432 -0.00001 0.00000 -0.00006 -0.00006 2.01425 A21 1.98616 0.00002 0.00000 0.00046 0.00046 1.98662 A22 0.93532 -0.00001 0.00000 -0.00056 -0.00056 0.93476 A23 2.03004 -0.00002 0.00000 -0.00023 -0.00023 2.02981 A24 2.12691 0.00001 0.00000 -0.00002 -0.00002 2.12690 A25 2.12623 0.00001 0.00000 0.00025 0.00025 2.12648 A26 1.24101 0.00000 0.00000 -0.00048 -0.00048 1.24053 A27 2.08916 -0.00001 0.00000 0.00011 0.00011 2.08927 A28 2.18143 0.00001 0.00000 -0.00020 -0.00020 2.18124 A29 2.01259 -0.00001 0.00000 0.00009 0.00009 2.01268 A30 1.95554 0.00000 0.00000 -0.00003 -0.00003 1.95551 A31 1.89158 0.00001 0.00000 0.00018 0.00018 1.89176 A32 1.90760 -0.00001 0.00000 -0.00009 -0.00009 1.90751 A33 1.91975 -0.00001 0.00000 -0.00019 -0.00019 1.91956 A34 1.87541 0.00001 0.00000 0.00015 0.00015 1.87555 D1 3.11118 -0.00002 0.00000 -0.00092 -0.00092 3.11027 D2 -0.03142 -0.00002 0.00000 -0.00065 -0.00065 -0.03207 D3 -1.11699 -0.00001 0.00000 -0.00087 -0.00087 -1.11785 D4 2.02360 -0.00001 0.00000 -0.00060 -0.00060 2.02299 D5 0.97968 0.00000 0.00000 -0.00043 -0.00043 0.97924 D6 -2.16293 0.00000 0.00000 -0.00017 -0.00017 -2.16310 D7 0.56552 0.00000 0.00000 -0.00040 -0.00040 0.56512 D8 -2.57709 0.00000 0.00000 -0.00013 -0.00013 -2.57722 D9 -1.01557 0.00000 0.00000 0.00025 0.00025 -1.01532 D10 1.09069 0.00000 0.00000 0.00023 0.00023 1.09092 D11 -3.05704 0.00000 0.00000 0.00011 0.00011 -3.05694 D12 -0.95079 0.00000 0.00000 0.00010 0.00010 -0.95069 D13 1.12013 0.00000 0.00000 -0.00013 -0.00013 1.12000 D14 -3.05679 0.00000 0.00000 -0.00014 -0.00014 -3.05694 D15 -3.13875 0.00001 0.00000 -0.00011 -0.00011 -3.13886 D16 0.00583 0.00000 0.00000 -0.00010 -0.00010 0.00573 D17 1.44053 0.00000 0.00000 0.00006 0.00006 1.44059 D18 1.68334 0.00000 0.00000 -0.00009 -0.00009 1.68325 D19 0.00179 0.00001 0.00000 0.00017 0.00017 0.00195 D20 -3.13681 0.00000 0.00000 0.00017 0.00017 -3.13664 D21 -1.70212 0.00000 0.00000 0.00033 0.00033 -1.70179 D22 -1.45930 0.00000 0.00000 0.00018 0.00018 -1.45912 D23 3.11979 -0.00001 0.00000 -0.00058 -0.00058 3.11921 D24 -1.19105 -0.00001 0.00000 -0.00064 -0.00064 -1.19170 D25 1.14777 -0.00001 0.00000 -0.00083 -0.00083 1.14694 D26 3.12011 -0.00002 0.00000 -0.00090 -0.00090 3.11921 D27 -1.06228 -0.00001 0.00000 -0.00091 -0.00091 -1.06319 D28 0.91006 -0.00001 0.00000 -0.00097 -0.00098 0.90909 D29 0.92361 0.00000 0.00000 0.00091 0.00091 0.92452 D30 -2.00501 -0.00002 0.00000 -0.00061 -0.00061 -2.00562 D31 1.13349 -0.00001 0.00000 -0.00036 -0.00036 1.13313 D32 -1.70189 -0.00001 0.00000 0.00010 0.00010 -1.70179 D33 1.44019 -0.00001 0.00000 0.00040 0.00040 1.44058 D34 -3.13665 0.00000 0.00000 0.00001 0.00001 -3.13664 D35 0.00543 0.00000 0.00000 0.00030 0.00030 0.00573 D36 0.00169 0.00001 0.00000 0.00027 0.00027 0.00195 D37 -3.13942 0.00001 0.00000 0.00056 0.00056 -3.13886 D38 -2.16232 0.00000 0.00000 -0.00078 -0.00078 -2.16309 D39 2.02392 0.00000 0.00000 -0.00093 -0.00093 2.02299 D40 -0.03114 -0.00001 0.00000 -0.00093 -0.00093 -0.03207 D41 0.97974 0.00000 0.00000 -0.00050 -0.00050 0.97925 D42 -1.11721 0.00000 0.00000 -0.00064 -0.00064 -1.11785 D43 3.11092 -0.00001 0.00000 -0.00065 -0.00065 3.11027 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001906 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.062364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|SDS111|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.1512327055,0.7397576115,2.4015725438|H,0.11 23901975,1.7731141089,2.7298656365|H,1.1264813539,0.3465437199,2.67691 57447|C,-0.9226246657,-0.0617411389,3.0937361936|H,-0.9802309355,-1.09 82126311,2.807375282|C,-1.7583673641,0.4137531371,3.9918614341|H,-2.50 32998421,-0.2046127297,4.455185024|H,-1.7349229231,1.4428853049,4.3002 033131|C,-2.16718327,0.7166877857,-0.3683734356|H,-2.0547159464,-0.302 9352407,-0.6884583203|H,-3.0609395644,1.2191143558,-0.6856991618|C,-1. 261286236,1.3153603559,0.3744958356|H,-1.4116801762,2.3371421479,0.679 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 14:06:16 2014.