Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1960. 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 24-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- JS_react_gauche_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.32787 0.18033 0. H 0.02879 -0.82848 0. H 0.0288 0.68473 0.87365 C -1.86787 0.18035 0. H -2.22454 -0.32388 -0.87375 H -2.22454 -0.32422 0.87355 C -2.38118 1.63228 0.00028 C 0.18547 0.90628 -1.2574 C -3.41218 1.98664 -0.80473 C -0.26951 0.54485 -2.48171 H -1.92381 2.3613 0.63608 H -3.21778 2.41055 -1.76775 H -4.42061 1.84251 -0.47731 H 0.90138 1.69605 -1.1644 H 0.42374 0.31408 -3.26341 H -1.32199 0.49025 -2.66666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,8) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,9) 1.3552 estimate D2E/DX2 ! ! R9 R(7,11) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.3552 estimate D2E/DX2 ! ! R11 R(8,14) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.07 estimate D2E/DX2 ! ! R13 R(9,13) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.07 estimate D2E/DX2 ! ! R15 R(10,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(9,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,8,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,9,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,9,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,9,13) 120.0 estimate D2E/DX2 ! ! A22 A(8,10,15) 120.0 estimate D2E/DX2 ! ! A23 A(8,10,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,10,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9889 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.9889 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 59.9889 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 179.9889 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -60.0111 estimate D2E/DX2 ! ! D10 D(2,1,8,10) 67.974 estimate D2E/DX2 ! ! D11 D(2,1,8,14) -112.0261 estimate D2E/DX2 ! ! D12 D(3,1,8,10) -172.026 estimate D2E/DX2 ! ! D13 D(3,1,8,14) 7.9738 estimate D2E/DX2 ! ! D14 D(4,1,8,10) -52.026 estimate D2E/DX2 ! ! D15 D(4,1,8,14) 127.9739 estimate D2E/DX2 ! ! D16 D(1,4,7,9) 136.688 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -43.312 estimate D2E/DX2 ! ! D18 D(5,4,7,9) 16.688 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -163.312 estimate D2E/DX2 ! ! D20 D(6,4,7,9) -103.312 estimate D2E/DX2 ! ! D21 D(6,4,7,11) 76.688 estimate D2E/DX2 ! ! D22 D(4,7,9,12) -94.8031 estimate D2E/DX2 ! ! D23 D(4,7,9,13) 85.1969 estimate D2E/DX2 ! ! D24 D(11,7,9,12) 85.1969 estimate D2E/DX2 ! ! D25 D(11,7,9,13) -94.8031 estimate D2E/DX2 ! ! D26 D(1,8,10,15) -127.9085 estimate D2E/DX2 ! ! D27 D(1,8,10,16) 52.0915 estimate D2E/DX2 ! ! D28 D(14,8,10,15) 52.0917 estimate D2E/DX2 ! ! D29 D(14,8,10,16) -127.9083 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327869 0.180328 0.000000 2 1 0 0.028786 -0.828482 0.000000 3 1 0 0.028804 0.684726 0.873652 4 6 0 -1.867869 0.180347 0.000000 5 1 0 -2.224541 -0.323883 -0.873749 6 1 0 -2.224542 -0.324221 0.873554 7 6 0 -2.381184 1.632279 0.000281 8 6 0 0.185473 0.906284 -1.257405 9 6 0 -3.412179 1.986638 -0.804731 10 6 0 -0.269509 0.544853 -2.481711 11 1 0 -1.923814 2.361305 0.636076 12 1 0 -3.217777 2.410550 -1.767751 13 1 0 -4.420605 1.842511 -0.477311 14 1 0 0.901376 1.696053 -1.164404 15 1 0 0.423738 0.314085 -3.263411 16 1 0 -1.321987 0.490253 -2.666664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468915 3.024610 1.070000 0.000000 6 H 2.148263 2.468777 2.468915 1.070000 1.747303 7 C 2.514809 3.444314 2.732887 1.540000 2.148263 8 C 1.540000 2.148263 2.148263 2.514809 2.732887 9 C 3.663785 4.518045 4.043799 2.509019 2.598798 10 C 2.509019 2.852003 3.371500 2.974308 2.676265 11 H 2.776381 3.793676 2.584584 2.272510 3.095196 12 H 4.055909 4.914920 4.527224 3.149762 3.043498 13 H 4.443103 5.211440 4.791952 3.083355 3.110164 14 H 2.272510 2.913851 2.436767 3.364805 3.733092 15 H 3.351516 3.480129 4.172366 3.989887 3.623655 16 H 2.862765 3.267223 3.794244 2.739548 2.166094 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.444314 2.948995 0.000000 9 C 3.093088 1.355200 3.783541 0.000000 10 C 3.979352 3.435397 1.355200 3.842835 0.000000 11 H 2.712726 1.070000 3.186134 2.105120 3.969486 12 H 3.929628 2.105120 3.755713 1.070000 3.561299 13 H 3.367826 2.105120 4.764559 1.070000 4.788856 14 H 4.243364 3.483641 1.070000 4.338267 2.105120 15 H 4.953312 4.500768 2.105120 4.853535 1.070000 16 H 3.743142 3.088482 2.105120 3.174093 1.070000 11 12 13 14 15 11 H 0.000000 12 H 2.730412 0.000000 13 H 2.782578 1.853294 0.000000 14 H 3.415550 4.223973 5.368149 0.000000 15 H 4.990803 4.460134 5.793626 2.558086 0.000000 16 H 3.843322 2.844223 4.027816 2.941782 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905082 -1.149538 0.040194 2 1 0 1.556704 -1.602821 -0.677317 3 1 0 0.775570 -1.810216 0.871838 4 6 0 -0.461977 -0.870926 -0.611821 5 1 0 -0.332490 -0.210095 -1.443347 6 1 0 -0.889620 -1.791283 -0.950886 7 6 0 -1.399915 -0.218792 0.420939 8 6 0 1.520694 0.175121 0.527945 9 6 0 -2.176075 0.832706 0.062479 10 6 0 1.627288 1.225971 -0.321125 11 1 0 -1.438780 -0.595897 1.421530 12 1 0 -1.837162 1.832291 0.238169 13 1 0 -3.127807 0.663332 -0.396235 14 1 0 1.864261 0.265802 1.537221 15 1 0 2.568614 1.718950 -0.446728 16 1 0 0.770123 1.562691 -0.865908 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4809838 2.4847417 1.9939515 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 221.5575325454 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 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=4723649. 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) = -231.459178025 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0006 ********************************************************************** 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 -- -11.19031 -11.18183 -11.17534 -11.16766 -11.15705 Alpha occ. eigenvalues -- -11.13950 -1.10114 -1.03466 -0.96995 -0.86703 Alpha occ. eigenvalues -- -0.76968 -0.73892 -0.65628 -0.61871 -0.60433 Alpha occ. eigenvalues -- -0.58457 -0.56062 -0.55248 -0.51174 -0.49492 Alpha occ. eigenvalues -- -0.48736 -0.30422 -0.23985 Alpha virt. eigenvalues -- 0.07479 0.12823 0.28817 0.29250 0.31876 Alpha virt. eigenvalues -- 0.33791 0.34034 0.35911 0.36248 0.37825 Alpha virt. eigenvalues -- 0.39146 0.42744 0.44180 0.47751 0.48014 Alpha virt. eigenvalues -- 0.55775 0.56725 0.85841 0.92577 0.96074 Alpha virt. eigenvalues -- 0.97695 1.00107 1.01831 1.02282 1.04573 Alpha virt. eigenvalues -- 1.07465 1.08826 1.09411 1.13119 1.16343 Alpha virt. eigenvalues -- 1.17925 1.18806 1.27537 1.28661 1.31894 Alpha virt. eigenvalues -- 1.33919 1.37032 1.38949 1.39970 1.41068 Alpha virt. eigenvalues -- 1.43962 1.45493 1.48058 1.50759 1.56747 Alpha virt. eigenvalues -- 1.76112 1.81521 1.95207 2.13710 2.21574 Alpha virt. eigenvalues -- 2.49555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.469400 0.401597 0.371188 0.245200 -0.046354 -0.036866 2 H 0.401597 0.462759 -0.026268 -0.040730 -0.001851 -0.000685 3 H 0.371188 -0.026268 0.512865 -0.035373 0.003289 -0.002537 4 C 0.245200 -0.040730 -0.035373 5.614156 0.398526 0.351123 5 H -0.046354 -0.001851 0.003289 0.398526 0.466932 -0.021832 6 H -0.036866 -0.000685 -0.002537 0.351123 -0.021832 0.523676 7 C -0.077336 0.003602 -0.001685 0.203499 -0.043163 -0.049800 8 C 0.261336 -0.041307 -0.043023 -0.101475 -0.005757 0.004753 9 C 0.001325 0.000005 0.000016 -0.126000 -0.002809 0.007550 10 C -0.104995 -0.006440 0.004097 0.002430 0.004931 -0.000280 11 H -0.002859 0.000088 0.001759 -0.058156 0.001531 0.004500 12 H -0.000164 0.000002 -0.000005 0.008614 -0.000076 -0.000211 13 H -0.000003 0.000001 0.000000 -0.004335 0.000297 0.000750 14 H -0.039497 0.000235 0.000096 0.002951 0.000087 -0.000043 15 H 0.003830 0.000077 -0.000086 -0.000021 -0.000129 0.000003 16 H -0.003932 0.000024 0.000097 -0.004139 0.002568 0.000104 7 8 9 10 11 12 1 C -0.077336 0.261336 0.001325 -0.104995 -0.002859 -0.000164 2 H 0.003602 -0.041307 0.000005 -0.006440 0.000088 0.000002 3 H -0.001685 -0.043023 0.000016 0.004097 0.001759 -0.000005 4 C 0.203499 -0.101475 -0.126000 0.002430 -0.058156 0.008614 5 H -0.043163 -0.005757 -0.002809 0.004931 0.001531 -0.000076 6 H -0.049800 0.004753 0.007550 -0.000280 0.004500 -0.000211 7 C 5.467807 0.005477 0.456868 -0.001892 0.372333 -0.067315 8 C 0.005477 5.372077 0.000305 0.505708 0.001179 0.000345 9 C 0.456868 0.000305 5.484460 -0.001437 -0.057575 0.365283 10 C -0.001892 0.505708 -0.001437 5.325832 -0.000042 0.000971 11 H 0.372333 0.001179 -0.057575 -0.000042 0.500318 -0.003695 12 H -0.067315 0.000345 0.365283 0.000971 -0.003695 0.504330 13 H -0.074965 0.000028 0.376734 -0.000011 0.005702 -0.030960 14 H -0.000067 0.390735 0.000017 -0.045687 -0.000007 -0.000016 15 H 0.000055 -0.055325 0.000005 0.381865 0.000001 0.000001 16 H 0.002960 -0.062869 0.003493 0.383789 0.000123 -0.000981 13 14 15 16 1 C -0.000003 -0.039497 0.003830 -0.003932 2 H 0.000001 0.000235 0.000077 0.000024 3 H 0.000000 0.000096 -0.000086 0.000097 4 C -0.004335 0.002951 -0.000021 -0.004139 5 H 0.000297 0.000087 -0.000129 0.002568 6 H 0.000750 -0.000043 0.000003 0.000104 7 C -0.074965 -0.000067 0.000055 0.002960 8 C 0.000028 0.390735 -0.055325 -0.062869 9 C 0.376734 0.000017 0.000005 0.003493 10 C -0.000011 -0.045687 0.381865 0.383789 11 H 0.005702 -0.000007 0.000001 0.000123 12 H -0.030960 -0.000016 0.000001 -0.000981 13 H 0.504296 0.000000 0.000000 0.000064 14 H 0.000000 0.457447 -0.002857 0.003152 15 H 0.000000 -0.002857 0.478168 -0.024159 16 H 0.000064 0.003152 -0.024159 0.477085 Mulliken charges: 1 1 C -0.441871 2 H 0.248891 3 H 0.215571 4 C -0.456270 5 H 0.243811 6 H 0.219796 7 C -0.196381 8 C -0.232187 9 C -0.508243 10 C -0.448840 11 H 0.234800 12 H 0.223877 13 H 0.222402 14 H 0.233453 15 H 0.218572 16 H 0.222619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022590 4 C 0.007338 7 C 0.038419 8 C 0.001267 9 C -0.061964 10 C -0.007649 Electronic spatial extent (au): = 681.3643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5217 Y= -0.9003 Z= 0.0648 Tot= 1.0425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4216 YY= -38.7010 ZZ= -39.1132 XY= 0.8159 XZ= 0.5469 YZ= -1.2908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0097 YY= 0.7109 ZZ= 0.2988 XY= 0.8159 XZ= 0.5469 YZ= -1.2908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4178 YYY= -1.9182 ZZZ= 2.8504 XYY= 1.2461 XXY= -0.8190 XXZ= -1.8168 XZZ= 2.9433 YZZ= -2.4021 YYZ= -2.1642 XYZ= 1.0571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -570.8795 YYYY= -259.0022 ZZZZ= -107.9521 XXXY= 12.4598 XXXZ= 8.2599 YYYX= -2.2484 YYYZ= -4.2544 ZZZX= 2.8785 ZZZY= -2.1606 XXYY= -138.1513 XXZZ= -118.0303 YYZZ= -61.9651 XXYZ= -3.7956 YYXZ= -2.5951 ZZXY= 3.2665 N-N= 2.215575325454D+02 E-N=-9.811367967722D+02 KE= 2.313196846535D+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 -0.024805711 0.046137130 -0.010203695 2 1 0.005288566 -0.006303952 -0.003061943 3 1 0.003246544 0.001736950 0.009830937 4 6 -0.025056813 -0.000390283 0.050463170 5 1 -0.005277025 -0.000432367 -0.001333666 6 1 -0.000663066 -0.018320221 0.009858549 7 6 0.006267477 -0.019415289 -0.000280087 8 6 -0.016399126 -0.017808463 -0.017177672 9 6 -0.010239857 0.011234434 -0.006567291 10 6 0.012395603 0.011902680 0.024379829 11 1 0.047106367 0.010236119 -0.028929611 12 1 -0.007956521 0.057196833 0.014601287 13 1 -0.010655701 -0.051726126 -0.028676962 14 1 0.031100778 -0.021224805 0.002789003 15 1 -0.002330046 0.033168398 -0.018028803 16 1 -0.002021471 -0.035991039 0.002336956 ------------------------------------------------------------------- Cartesian Forces: Max 0.057196833 RMS 0.022180865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052507088 RMS 0.017190447 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.16197357D-01 EMin= 2.36824120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10023459 RMS(Int)= 0.03961390 Iteration 2 RMS(Cart)= 0.04820688 RMS(Int)= 0.00346077 Iteration 3 RMS(Cart)= 0.00359451 RMS(Int)= 0.00021116 Iteration 4 RMS(Cart)= 0.00001492 RMS(Int)= 0.00021067 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00771 0.00000 0.01578 0.01578 2.03778 R2 2.02201 0.00993 0.00000 0.02032 0.02032 2.04233 R3 2.91018 0.00647 0.00000 0.01613 0.01613 2.92631 R4 2.91018 -0.00188 0.00000 -0.00469 -0.00469 2.90549 R5 2.02201 0.00305 0.00000 0.00625 0.00625 2.02825 R6 2.02201 0.01691 0.00000 0.03461 0.03461 2.05662 R7 2.91018 -0.00109 0.00000 -0.00271 -0.00271 2.90747 R8 2.56096 0.03858 0.00000 0.05886 0.05886 2.61981 R9 2.02201 0.00992 0.00000 0.02031 0.02031 2.04231 R10 2.56096 -0.01297 0.00000 -0.01979 -0.01979 2.54117 R11 2.02201 0.00538 0.00000 0.01102 0.01102 2.03303 R12 2.02201 0.00807 0.00000 0.01653 0.01653 2.03853 R13 2.02201 0.00823 0.00000 0.01686 0.01686 2.03886 R14 2.02201 0.00451 0.00000 0.00923 0.00923 2.03124 R15 2.02201 0.00342 0.00000 0.00700 0.00700 2.02901 A1 1.91063 0.00240 0.00000 -0.00171 -0.00214 1.90849 A2 1.91063 -0.00441 0.00000 -0.01190 -0.01136 1.89927 A3 1.91063 -0.01074 0.00000 -0.03887 -0.03883 1.87181 A4 1.91063 -0.00613 0.00000 -0.01368 -0.01420 1.89643 A5 1.91063 -0.00405 0.00000 -0.00474 -0.00524 1.90540 A6 1.91063 0.02293 0.00000 0.07090 0.07087 1.98150 A7 1.91063 0.00641 0.00000 0.01680 0.01646 1.92709 A8 1.91063 -0.00141 0.00000 -0.00802 -0.00754 1.90310 A9 1.91063 -0.01315 0.00000 -0.03827 -0.03820 1.87243 A10 1.91063 -0.00413 0.00000 -0.01493 -0.01494 1.89569 A11 1.91063 -0.00098 0.00000 -0.01197 -0.01202 1.89861 A12 1.91063 0.01326 0.00000 0.05639 0.05643 1.96706 A13 2.09440 0.02000 0.00000 0.05948 0.05945 2.15384 A14 2.09440 -0.02286 0.00000 -0.07630 -0.07633 2.01807 A15 2.09440 0.00286 0.00000 0.01682 0.01679 2.11118 A16 2.09440 0.01750 0.00000 0.05205 0.05205 2.14645 A17 2.09440 -0.01413 0.00000 -0.04550 -0.04550 2.04889 A18 2.09440 -0.00337 0.00000 -0.00655 -0.00655 2.08785 A19 2.09440 0.00708 0.00000 0.02564 0.02564 2.12003 A20 2.09440 0.00521 0.00000 0.01887 0.01887 2.11327 A21 2.09440 -0.01229 0.00000 -0.04451 -0.04452 2.04988 A22 2.09440 0.00427 0.00000 0.01545 0.01544 2.10983 A23 2.09440 0.00540 0.00000 0.01956 0.01954 2.11394 A24 2.09440 -0.00967 0.00000 -0.03501 -0.03503 2.05937 D1 -1.04739 -0.00164 0.00000 -0.00673 -0.00679 -1.05418 D2 1.04700 -0.00363 0.00000 -0.01964 -0.01973 1.02727 D3 3.14140 0.00369 0.00000 0.02108 0.02117 -3.12062 D4 3.14140 0.00187 0.00000 0.01103 0.01099 -3.13080 D5 -1.04739 -0.00012 0.00000 -0.00188 -0.00195 -1.04934 D6 1.04700 0.00720 0.00000 0.03883 0.03895 1.08595 D7 1.04700 -0.00345 0.00000 -0.01821 -0.01823 1.02878 D8 3.14140 -0.00545 0.00000 -0.03112 -0.03117 3.11023 D9 -1.04739 0.00188 0.00000 0.00960 0.00973 -1.03766 D10 1.18637 0.00332 0.00000 0.01628 0.01587 1.20224 D11 -1.95523 0.00329 0.00000 0.01602 0.01560 -1.93962 D12 -3.00242 -0.00280 0.00000 -0.01251 -0.01253 -3.01495 D13 0.13917 -0.00283 0.00000 -0.01277 -0.01279 0.12638 D14 -0.90802 0.00126 0.00000 0.01125 0.01168 -0.89634 D15 2.23357 0.00122 0.00000 0.01098 0.01142 2.24498 D16 2.38566 0.00005 0.00000 -0.00645 -0.00618 2.37947 D17 -0.75594 -0.00184 0.00000 -0.02110 -0.02053 -0.77647 D18 0.29126 0.00085 0.00000 0.00374 0.00342 0.29469 D19 -2.85033 -0.00103 0.00000 -0.01091 -0.01093 -2.86126 D20 -1.80313 -0.00161 0.00000 -0.00518 -0.00558 -1.80872 D21 1.33846 -0.00349 0.00000 -0.01983 -0.01993 1.31852 D22 -1.65463 -0.05193 0.00000 -0.36384 -0.36406 -2.01869 D23 1.48697 -0.05251 0.00000 -0.36791 -0.36812 1.11884 D24 1.48697 -0.05004 0.00000 -0.34919 -0.34897 1.13800 D25 -1.65463 -0.05063 0.00000 -0.35325 -0.35303 -2.00766 D26 -2.23242 -0.03234 0.00000 -0.22614 -0.22614 -2.45857 D27 0.90917 -0.03082 0.00000 -0.21551 -0.21552 0.69365 D28 0.90917 -0.03230 0.00000 -0.22588 -0.22587 0.68330 D29 -2.23242 -0.03078 0.00000 -0.21525 -0.21525 -2.44767 Item Value Threshold Converged? Maximum Force 0.052507 0.000450 NO RMS Force 0.017190 0.000300 NO Maximum Displacement 0.604516 0.001800 NO RMS Displacement 0.130715 0.001200 NO Predicted change in Energy=-1.019195D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354240 0.202876 -0.010627 2 1 0 0.014288 -0.810281 0.012509 3 1 0 0.017575 0.738904 0.851033 4 6 0 -1.901151 0.173377 0.053872 5 1 0 -2.300686 -0.363120 -0.785489 6 1 0 -2.208830 -0.331770 0.967433 7 6 0 -2.389257 1.630979 -0.011994 8 6 0 0.194486 0.858470 -1.288537 9 6 0 -3.456943 2.043781 -0.794040 10 6 0 -0.204127 0.503208 -2.522714 11 1 0 -1.851270 2.332614 0.609528 12 1 0 -3.321419 2.730446 -1.614902 13 1 0 -4.456984 1.685541 -0.605227 14 1 0 0.929737 1.634862 -1.170055 15 1 0 0.498419 0.445496 -3.334177 16 1 0 -1.233296 0.278244 -2.730188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078348 0.000000 3 H 1.080755 1.761564 0.000000 4 C 1.548536 2.153648 2.153323 0.000000 5 H 2.170119 2.489149 3.044175 1.073306 0.000000 6 H 2.163782 2.466396 2.473212 1.088317 1.755607 7 C 2.486116 3.425986 2.708035 1.538567 2.140694 8 C 1.537517 2.123658 2.150198 2.581300 2.823336 9 C 3.691806 4.565701 4.059709 2.576403 2.670238 10 C 2.534426 2.863619 3.389228 3.102817 2.857278 11 H 2.676094 3.703313 2.467959 2.230145 3.068393 12 H 4.215029 5.129538 4.603907 3.367577 3.361544 13 H 4.402767 5.157810 4.799844 3.041929 2.979787 14 H 2.245764 2.866222 2.391563 3.412897 3.817782 15 H 3.439750 3.607169 4.222947 4.160633 3.871003 16 H 2.859097 3.203707 3.821260 2.864964 2.309225 6 7 8 9 10 6 H 0.000000 7 C 2.200957 0.000000 8 C 3.504569 2.983632 0.000000 9 C 3.209955 1.386346 3.870713 0.000000 10 C 4.110614 3.514310 1.344728 3.992805 0.000000 11 H 2.711990 1.080746 3.156085 2.152118 3.983810 12 H 4.157340 2.155707 3.996549 1.078745 3.937286 13 H 3.405437 2.151836 4.773587 1.078921 4.812636 14 H 4.276342 3.515230 1.075833 4.421714 2.096658 15 H 5.141711 4.558612 2.108926 4.965048 1.074883 16 H 3.872490 3.248802 2.110351 3.436625 1.073706 11 12 13 14 15 11 H 0.000000 12 H 2.695867 0.000000 13 H 2.946876 1.844120 0.000000 14 H 3.374577 4.412541 5.416490 0.000000 15 H 4.963373 4.771590 5.791451 2.506802 0.000000 16 H 3.969386 3.408433 4.109514 2.992180 1.841633 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 0.862327 -1.141037 0.078536 2 1 0 1.516511 -1.642535 -0.616718 3 1 0 0.723876 -1.762449 0.951868 4 6 0 -0.513547 -0.923707 -0.598001 5 1 0 -0.406839 -0.317284 -1.477121 6 1 0 -0.922297 -1.889294 -0.889545 7 6 0 -1.406699 -0.180884 0.410801 8 6 0 1.555416 0.166926 0.494255 9 6 0 -2.224053 0.884685 0.066634 10 6 0 1.734659 1.200056 -0.347652 11 1 0 -1.373406 -0.550946 1.425669 12 1 0 -2.058473 1.873202 0.465519 13 1 0 -3.049912 0.755544 -0.615531 14 1 0 1.905977 0.240587 1.508700 15 1 0 2.644668 1.771943 -0.333402 16 1 0 0.971277 1.484992 -1.046869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3800578 2.3762841 1.9136025 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 219.0040850402 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.011501 0.000305 0.009401 Ang= 1.70 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=4723327. 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) = -231.556240671 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0023 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 -0.015625126 0.025313496 -0.008441716 2 1 0.003118961 -0.002039814 0.001277280 3 1 0.001313163 -0.001845875 0.002668325 4 6 -0.019904362 0.005065810 0.032708794 5 1 -0.002375991 -0.002274582 -0.001685006 6 1 0.002291417 -0.003611823 -0.000058373 7 6 -0.036267903 0.002286749 -0.018103883 8 6 -0.014596818 -0.008652053 -0.016344679 9 6 0.030607602 -0.008347958 0.023537590 10 6 0.007981570 0.008990478 0.022003150 11 1 0.026909985 0.005888642 -0.031513336 12 1 -0.009263105 0.032924260 0.027536298 13 1 0.006731053 -0.032969660 -0.029637908 14 1 0.021489439 -0.019752027 0.001316166 15 1 -0.006968021 0.025972660 -0.007918945 16 1 0.004558138 -0.026948303 0.002656242 ------------------------------------------------------------------- Cartesian Forces: Max 0.036267903 RMS 0.017668522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039157548 RMS 0.012297236 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.71D-02 DEPred=-1.02D-01 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-01 DXNew= 5.0454D-01 2.6054D+00 Trust test= 9.52D-01 RLast= 8.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01271 Eigenvalues --- 0.02671 0.02681 0.02682 0.02934 0.03956 Eigenvalues --- 0.04600 0.05322 0.05466 0.08322 0.09300 Eigenvalues --- 0.12210 0.12822 0.15885 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16176 0.21454 0.21991 Eigenvalues --- 0.22036 0.22308 0.28460 0.28519 0.28632 Eigenvalues --- 0.36953 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37435 Eigenvalues --- 0.53214 0.66524 RFO step: Lambda=-7.79606120D-02 EMin= 2.36572254D-03 Quartic linear search produced a step of 1.91723. Iteration 1 RMS(Cart)= 0.08652725 RMS(Int)= 0.17491604 Iteration 2 RMS(Cart)= 0.08293463 RMS(Int)= 0.11213423 Iteration 3 RMS(Cart)= 0.06886804 RMS(Int)= 0.05950545 Iteration 4 RMS(Cart)= 0.05901269 RMS(Int)= 0.01224730 Iteration 5 RMS(Cart)= 0.01437961 RMS(Int)= 0.00063282 Iteration 6 RMS(Cart)= 0.00035427 RMS(Int)= 0.00052903 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.00052903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03778 0.00301 0.03025 -0.01177 0.01847 2.05625 R2 2.04233 0.00166 0.03896 -0.02698 0.01198 2.05431 R3 2.92631 0.00141 0.03093 -0.01948 0.01145 2.93776 R4 2.90549 -0.00567 -0.00900 -0.02914 -0.03813 2.86735 R5 2.02825 0.00334 0.01198 0.00680 0.01877 2.04703 R6 2.05662 0.00098 0.06636 -0.05585 0.01051 2.06713 R7 2.90747 -0.00494 -0.00519 -0.02784 -0.03304 2.87443 R8 2.61981 -0.03621 0.11284 -0.24353 -0.13069 2.48913 R9 2.04231 -0.00090 0.03893 -0.04066 -0.00173 2.04059 R10 2.54117 -0.01913 -0.03794 -0.04001 -0.07795 2.46322 R11 2.03303 0.00058 0.02113 -0.01637 0.00476 2.03779 R12 2.03853 -0.00116 0.03169 -0.03535 -0.00367 2.03487 R13 2.03886 -0.00048 0.03232 -0.03230 0.00002 2.03888 R14 2.03124 0.00003 0.01769 -0.01613 0.00157 2.03280 R15 2.02901 0.00076 0.01343 -0.00828 0.00515 2.03416 A1 1.90849 -0.00091 -0.00411 -0.02051 -0.02564 1.88286 A2 1.89927 -0.00079 -0.02178 0.01384 -0.00650 1.89277 A3 1.87181 -0.00269 -0.07444 0.04279 -0.03147 1.84034 A4 1.89643 -0.00092 -0.02723 0.02586 -0.00324 1.89319 A5 1.90540 -0.00041 -0.01004 0.01661 0.00472 1.91012 A6 1.98150 0.00553 0.13587 -0.07810 0.05725 2.03876 A7 1.92709 -0.00039 0.03156 -0.03791 -0.00711 1.91998 A8 1.90310 -0.00204 -0.01445 -0.00682 -0.02082 1.88228 A9 1.87243 0.00158 -0.07324 0.08485 0.01171 1.88414 A10 1.89569 -0.00050 -0.02864 0.01398 -0.01490 1.88079 A11 1.89861 -0.00111 -0.02304 0.01212 -0.01092 1.88770 A12 1.96706 0.00245 0.10819 -0.06704 0.04133 2.00839 A13 2.15384 0.00513 0.11397 -0.06596 0.04796 2.20180 A14 2.01807 -0.00457 -0.14634 0.09844 -0.04795 1.97012 A15 2.11118 -0.00056 0.03219 -0.03214 -0.00001 2.11117 A16 2.14645 0.00609 0.09980 -0.04495 0.05482 2.20126 A17 2.04889 -0.00547 -0.08724 0.03378 -0.05348 1.99541 A18 2.08785 -0.00062 -0.01256 0.01117 -0.00141 2.08644 A19 2.12003 0.00164 0.04915 -0.03055 0.01853 2.13857 A20 2.11327 0.00152 0.03618 -0.01938 0.01673 2.13000 A21 2.04988 -0.00316 -0.08535 0.04989 -0.03553 2.01435 A22 2.10983 0.00156 0.02960 -0.01265 0.01689 2.12672 A23 2.11394 0.00270 0.03747 -0.00866 0.02876 2.14270 A24 2.05937 -0.00426 -0.06716 0.02138 -0.04583 2.01354 D1 -1.05418 -0.00013 -0.01302 0.00952 -0.00375 -1.05793 D2 1.02727 -0.00224 -0.03783 -0.00047 -0.03834 0.98893 D3 -3.12062 0.00048 0.04058 -0.03419 0.00646 -3.11416 D4 -3.13080 0.00195 0.02107 0.01132 0.03232 -3.09848 D5 -1.04934 -0.00017 -0.00374 0.00133 -0.00227 -1.05162 D6 1.08595 0.00256 0.07467 -0.03239 0.04253 1.12848 D7 1.02878 -0.00056 -0.03495 0.02345 -0.01170 1.01708 D8 3.11023 -0.00267 -0.05976 0.01346 -0.04629 3.06394 D9 -1.03766 0.00005 0.01865 -0.02026 -0.00149 -1.03915 D10 1.20224 0.00164 0.03042 0.00217 0.03158 1.23382 D11 -1.93962 0.00214 0.02991 0.01606 0.04483 -1.89479 D12 -3.01495 -0.00118 -0.02402 0.01085 -0.01326 -3.02821 D13 0.12638 -0.00067 -0.02452 0.02474 -0.00001 0.12637 D14 -0.89634 0.00108 0.02240 0.00343 0.02713 -0.86921 D15 2.24498 0.00158 0.02189 0.01732 0.04038 2.28536 D16 2.37947 -0.00129 -0.01185 -0.02965 -0.04118 2.33830 D17 -0.77647 -0.00139 -0.03937 -0.00312 -0.04162 -0.81809 D18 0.29469 -0.00112 0.00657 -0.03922 -0.03327 0.26141 D19 -2.86126 -0.00122 -0.02095 -0.01269 -0.03371 -2.89497 D20 -1.80872 -0.00130 -0.01070 -0.02215 -0.03338 -1.84209 D21 1.31852 -0.00140 -0.03822 0.00438 -0.03381 1.28471 D22 -2.01869 -0.03818 -0.69799 -0.13381 -0.83218 -2.85087 D23 1.11884 -0.03916 -0.70578 -0.14803 -0.85419 0.26465 D24 1.13800 -0.03804 -0.66905 -0.16271 -0.83138 0.30661 D25 -2.00766 -0.03902 -0.67685 -0.17693 -0.85340 -2.86105 D26 -2.45857 -0.02403 -0.43357 -0.08982 -0.52329 -2.98186 D27 0.69365 -0.02342 -0.41320 -0.09734 -0.51044 0.18321 D28 0.68330 -0.02454 -0.43305 -0.10401 -0.53716 0.14614 D29 -2.44767 -0.02393 -0.41268 -0.11153 -0.52431 -2.97198 Item Value Threshold Converged? Maximum Force 0.039158 0.000450 NO RMS Force 0.012297 0.000300 NO Maximum Displacement 1.089067 0.001800 NO RMS Displacement 0.277063 0.001200 NO Predicted change in Energy=-1.287924D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387554 0.233137 -0.031860 2 1 0 -0.037027 -0.794626 0.037758 3 1 0 0.032459 0.786389 0.804368 4 6 0 -1.936163 0.235026 0.104394 5 1 0 -2.379181 -0.347597 -0.694165 6 1 0 -2.189956 -0.249786 1.051558 7 6 0 -2.417235 1.671409 -0.033707 8 6 0 0.185891 0.768516 -1.330645 9 6 0 -3.427276 2.085141 -0.771021 10 6 0 -0.181194 0.423272 -2.532775 11 1 0 -1.844281 2.365284 0.563201 12 1 0 -3.563511 3.119237 -1.038593 13 1 0 -4.163162 1.403304 -1.168087 14 1 0 0.976051 1.491133 -1.202903 15 1 0 0.365750 0.735260 -3.404941 16 1 0 -1.057310 -0.171474 -2.726156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088123 0.000000 3 H 1.087095 1.758445 0.000000 4 C 1.554594 2.161329 2.160888 0.000000 5 H 2.177724 2.494240 3.057374 1.083241 0.000000 6 H 2.157698 2.441258 2.464526 1.093880 1.758670 7 C 2.487617 3.428094 2.736171 1.521084 2.124627 8 C 1.517338 2.089410 2.140594 2.616690 2.868870 9 C 3.635408 4.521169 4.017259 2.532329 2.650023 10 C 2.516608 2.848105 3.363633 3.173329 2.967470 11 H 2.649944 3.677946 2.464391 2.181042 3.037567 12 H 4.407924 5.377076 4.665799 3.503334 3.679702 13 H 4.112849 4.828038 4.677007 2.818440 2.544178 14 H 2.193927 2.791104 2.327267 3.430426 3.859706 15 H 3.492459 3.788793 4.222793 4.226638 4.006935 16 H 2.805622 3.011397 3.817027 2.991595 2.430504 6 7 8 9 10 6 H 0.000000 7 C 2.218208 0.000000 8 C 3.515179 3.045248 0.000000 9 C 3.210084 1.317189 3.886085 0.000000 10 C 4.163601 3.578138 1.303480 4.050016 0.000000 11 H 2.682643 1.079832 3.202799 2.089139 4.015263 12 H 4.195915 2.102368 4.434997 1.076806 4.576120 13 H 3.398981 2.099276 4.398141 1.078931 4.321910 14 H 4.258755 3.593594 1.078353 4.464152 2.061092 15 H 5.230901 4.470638 2.082344 4.811107 1.075712 16 H 3.944634 3.534812 2.092028 3.812034 1.076429 11 12 13 14 15 11 H 0.000000 12 H 2.467780 0.000000 13 H 3.049586 1.822300 0.000000 14 H 3.440573 4.825489 5.140082 0.000000 15 H 4.825698 5.169337 5.095178 2.406820 0.000000 16 H 4.227805 4.467403 3.814947 3.036300 1.818795 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 0.819717 -1.116305 0.103351 2 1 0 1.466778 -1.660476 -0.581631 3 1 0 0.688212 -1.726027 0.993699 4 6 0 -0.566795 -0.928447 -0.574185 5 1 0 -0.457940 -0.359591 -1.489589 6 1 0 -0.946944 -1.919073 -0.840118 7 6 0 -1.449071 -0.133196 0.376006 8 6 0 1.582167 0.145229 0.463237 9 6 0 -2.209284 0.893419 0.054879 10 6 0 1.814122 1.154949 -0.327790 11 1 0 -1.414312 -0.503069 1.389921 12 1 0 -2.603517 1.574383 0.789984 13 1 0 -2.459771 1.121932 -0.969392 14 1 0 1.960139 0.163053 1.473022 15 1 0 2.482999 1.950754 -0.051288 16 1 0 1.339218 1.264222 -1.287594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5051174 2.3272080 1.8978141 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 220.0484050723 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000134 0.008694 0.008621 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=4723157. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676483889 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.000617216 -0.008053356 0.000348247 2 1 -0.000612392 0.000905001 0.006110385 3 1 -0.000737769 -0.002013158 -0.001719930 4 6 -0.001616027 0.002731424 -0.005302470 5 1 0.000603163 -0.002833647 0.001423485 6 1 -0.001076807 0.008009616 -0.003253366 7 6 -0.002809487 -0.003513588 0.015053101 8 6 0.002395379 0.013411482 0.015896585 9 6 -0.001334478 -0.001194324 -0.003128934 10 6 -0.006955634 -0.004078825 -0.017735716 11 1 0.003843919 0.004002906 -0.011560788 12 1 -0.005108430 -0.000138514 0.011755528 13 1 0.008805095 -0.000599683 -0.008321892 14 1 0.004110960 -0.006355878 -0.002286365 15 1 -0.003546793 0.004669533 0.001265056 16 1 0.004656516 -0.004948991 0.001457075 ------------------------------------------------------------------- Cartesian Forces: Max 0.017735716 RMS 0.006351464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016646892 RMS 0.004654630 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-01 DEPred=-1.29D-01 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.00D+00 DXNew= 8.4853D-01 6.0073D+00 Trust test= 9.34D-01 RLast= 2.00D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01270 0.01303 Eigenvalues --- 0.02670 0.02683 0.02684 0.03240 0.03654 Eigenvalues --- 0.04529 0.05226 0.05506 0.08389 0.09872 Eigenvalues --- 0.12352 0.13201 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16152 0.21430 0.21993 Eigenvalues --- 0.22034 0.22501 0.28465 0.28531 0.28632 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37451 Eigenvalues --- 0.53576 0.67111 RFO step: Lambda=-9.14393436D-03 EMin= 2.36795628D-03 Quartic linear search produced a step of 0.24952. Iteration 1 RMS(Cart)= 0.10070706 RMS(Int)= 0.02339364 Iteration 2 RMS(Cart)= 0.02693025 RMS(Int)= 0.00125929 Iteration 3 RMS(Cart)= 0.00121964 RMS(Int)= 0.00054166 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00054165 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 -0.00066 0.00461 -0.00476 -0.00015 2.05610 R2 2.05431 -0.00263 0.00299 -0.00999 -0.00700 2.04731 R3 2.93776 -0.00159 0.00286 -0.00814 -0.00529 2.93247 R4 2.86735 0.00240 -0.00951 0.01644 0.00693 2.87428 R5 2.04703 0.00023 0.00468 -0.00215 0.00254 2.04956 R6 2.06713 -0.00612 0.00262 -0.02071 -0.01809 2.04904 R7 2.87443 -0.00278 -0.00824 -0.00615 -0.01439 2.86004 R8 2.48913 -0.00259 -0.03261 0.01523 -0.01737 2.47175 R9 2.04059 -0.00178 -0.00043 -0.00501 -0.00544 2.03515 R10 2.46322 0.01665 -0.01945 0.04912 0.02967 2.49289 R11 2.03779 -0.00152 0.00119 -0.00543 -0.00424 2.03355 R12 2.03487 -0.00241 -0.00091 -0.00682 -0.00774 2.02713 R13 2.03888 -0.00256 0.00000 -0.00792 -0.00791 2.03097 R14 2.03280 -0.00147 0.00039 -0.00482 -0.00443 2.02838 R15 2.03416 -0.00132 0.00128 -0.00494 -0.00365 2.03050 A1 1.88286 -0.00266 -0.00640 -0.01705 -0.02362 1.85924 A2 1.89277 0.00068 -0.00162 0.00942 0.00841 1.90118 A3 1.84034 0.00634 -0.00785 0.07088 0.06328 1.90361 A4 1.89319 0.00272 -0.00081 -0.00301 -0.00455 1.88864 A5 1.91012 0.00228 0.00118 -0.00231 -0.00208 1.90804 A6 2.03876 -0.00911 0.01429 -0.05471 -0.04064 1.99812 A7 1.91998 -0.00435 -0.00177 -0.00211 -0.00632 1.91366 A8 1.88228 -0.00016 -0.00519 0.00357 -0.00049 1.88179 A9 1.88414 0.01111 0.00292 0.06080 0.06291 1.94705 A10 1.88079 0.00164 -0.00372 0.00012 -0.00331 1.87748 A11 1.88770 0.00081 -0.00272 0.04277 0.03868 1.92638 A12 2.00839 -0.00923 0.01031 -0.10372 -0.09273 1.91566 A13 2.20180 -0.00427 0.01197 -0.02947 -0.01768 2.18412 A14 1.97012 0.00673 -0.01196 0.05106 0.03892 2.00904 A15 2.11117 -0.00245 0.00000 -0.02115 -0.02132 2.08985 A16 2.20126 -0.00312 0.01368 -0.02491 -0.01138 2.18988 A17 1.99541 0.00375 -0.01334 0.03261 0.01911 2.01453 A18 2.08644 -0.00064 -0.00035 -0.00800 -0.00849 2.07795 A19 2.13857 -0.00153 0.00462 -0.01352 -0.00895 2.12961 A20 2.13000 -0.00034 0.00418 -0.00477 -0.00066 2.12934 A21 2.01435 0.00188 -0.00887 0.01879 0.00986 2.02421 A22 2.12672 -0.00049 0.00422 -0.00602 -0.00191 2.12482 A23 2.14270 -0.00051 0.00718 -0.00837 -0.00130 2.14140 A24 2.01354 0.00101 -0.01143 0.01496 0.00342 2.01696 D1 -1.05793 0.00021 -0.00094 -0.02621 -0.02709 -1.08502 D2 0.98893 -0.00032 -0.00957 -0.02517 -0.03478 0.95415 D3 -3.11416 -0.00480 0.00161 -0.11185 -0.11029 3.05873 D4 -3.09848 0.00151 0.00806 -0.00948 -0.00118 -3.09965 D5 -1.05162 0.00099 -0.00057 -0.00844 -0.00886 -1.06048 D6 1.12848 -0.00350 0.01061 -0.09512 -0.08438 1.04410 D7 1.01708 0.00296 -0.00292 0.03703 0.03402 1.05109 D8 3.06394 0.00244 -0.01155 0.03807 0.02633 3.09027 D9 -1.03915 -0.00205 -0.00037 -0.04861 -0.04918 -1.08834 D10 1.23382 -0.00046 0.00788 0.00403 0.01152 1.24534 D11 -1.89479 0.00019 0.01119 0.03187 0.04282 -1.85198 D12 -3.02821 0.00087 -0.00331 0.02036 0.01692 -3.01129 D13 0.12637 0.00152 0.00000 0.04820 0.04821 0.17458 D14 -0.86921 -0.00045 0.00677 -0.02731 -0.02024 -0.88945 D15 2.28536 0.00020 0.01007 0.00054 0.01106 2.29642 D16 2.33830 -0.00119 -0.01028 -0.03400 -0.04311 2.29518 D17 -0.81809 -0.00052 -0.01038 0.00020 -0.00859 -0.82668 D18 0.26141 -0.00262 -0.00830 -0.08882 -0.09835 0.16306 D19 -2.89497 -0.00196 -0.00841 -0.05462 -0.06384 -2.95880 D20 -1.84209 0.00075 -0.00833 -0.05238 -0.06128 -1.90337 D21 1.28471 0.00141 -0.00844 -0.01818 -0.02676 1.25795 D22 -2.85087 -0.01029 -0.20765 -0.05971 -0.26767 -3.11854 D23 0.26465 -0.00983 -0.21314 -0.03509 -0.24854 0.01611 D24 0.30661 -0.01108 -0.20745 -0.09699 -0.30413 0.00248 D25 -2.86105 -0.01061 -0.21294 -0.07237 -0.28500 3.13713 D26 -2.98186 -0.00466 -0.13057 0.02741 -0.10327 -3.08513 D27 0.18321 -0.00546 -0.12737 -0.00361 -0.13108 0.05213 D28 0.14614 -0.00532 -0.13403 -0.00149 -0.13542 0.01072 D29 -2.97198 -0.00612 -0.13083 -0.03251 -0.16324 -3.13521 Item Value Threshold Converged? Maximum Force 0.016647 0.000450 NO RMS Force 0.004655 0.000300 NO Maximum Displacement 0.467725 0.001800 NO RMS Displacement 0.118406 0.001200 NO Predicted change in Energy=-1.164160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369988 0.222285 -0.031380 2 1 0 -0.039137 -0.804799 0.108178 3 1 0 0.042749 0.793514 0.791467 4 6 0 -1.917538 0.271166 0.072403 5 1 0 -2.355105 -0.329697 -0.717419 6 1 0 -2.200890 -0.175689 1.018845 7 6 0 -2.435026 1.691670 0.001968 8 6 0 0.190877 0.751211 -1.342534 9 6 0 -3.412051 2.099802 -0.765953 10 6 0 -0.200932 0.382347 -2.546967 11 1 0 -1.922715 2.396600 0.634772 12 1 0 -3.725241 3.125467 -0.791083 13 1 0 -3.945218 1.428735 -1.414394 14 1 0 0.999941 1.454498 -1.248662 15 1 0 0.272185 0.757673 -3.434331 16 1 0 -1.005608 -0.311158 -2.708484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088044 0.000000 3 H 1.083389 1.740170 0.000000 4 C 1.551795 2.165033 2.152353 0.000000 5 H 2.171640 2.504205 3.047629 1.084583 0.000000 6 H 2.147919 2.428636 2.454582 1.084306 1.749889 7 C 2.534677 3.461780 2.751247 1.513469 2.147051 8 C 1.521005 2.139775 2.139554 2.584163 2.835693 9 C 3.649495 4.536228 4.008439 2.506057 2.649897 10 C 2.526337 2.912952 3.372473 3.133719 2.914570 11 H 2.753610 3.751549 2.541159 2.198581 3.073772 12 H 4.501482 5.462877 4.705339 3.487182 3.717641 13 H 4.018771 4.750197 4.601435 2.768036 2.471096 14 H 2.208354 2.832864 2.348455 3.414259 3.836913 15 H 3.504155 3.884277 4.232173 4.162782 3.932765 16 H 2.802759 3.018499 3.816937 2.983966 2.405375 6 7 8 9 10 6 H 0.000000 7 C 2.139132 0.000000 8 C 3.486517 3.096371 0.000000 9 C 3.135326 1.307995 3.890017 0.000000 10 C 4.126288 3.633535 1.319179 4.053758 0.000000 11 H 2.615638 1.076954 3.329312 2.065972 4.140678 12 H 4.061664 2.085512 4.612718 1.072711 4.798812 13 H 3.396691 2.087078 4.191835 1.074744 4.049362 14 H 4.247871 3.663239 1.076109 4.484986 2.068139 15 H 5.178613 4.473197 2.093386 4.742905 1.073370 16 H 3.916636 3.660752 2.103811 3.921368 1.074496 11 12 13 14 15 11 H 0.000000 12 H 2.411101 0.000000 13 H 3.037493 1.820935 0.000000 14 H 3.602332 5.032778 4.948002 0.000000 15 H 4.905229 5.345337 4.724083 2.406729 0.000000 16 H 4.398909 4.783641 3.652835 3.044807 1.817142 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 0.832692 -1.130490 0.077422 2 1 0 1.453235 -1.707114 -0.605418 3 1 0 0.671278 -1.754172 0.948455 4 6 0 -0.542257 -0.867347 -0.592161 5 1 0 -0.402701 -0.278977 -1.492530 6 1 0 -0.956049 -1.825003 -0.887781 7 6 0 -1.495783 -0.167497 0.352076 8 6 0 1.583527 0.126161 0.490375 9 6 0 -2.205975 0.890627 0.057368 10 6 0 1.823835 1.164560 -0.286936 11 1 0 -1.554385 -0.592045 1.340081 12 1 0 -2.852215 1.359461 0.773802 13 1 0 -2.172330 1.346338 -0.915396 14 1 0 1.972928 0.123010 1.493553 15 1 0 2.405133 2.000942 0.051709 16 1 0 1.458877 1.231477 -1.295335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5557574 2.3051788 1.8868004 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 219.9131338314 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.017934 0.008239 0.000156 Ang= -2.26 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=4723116. 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) = -231.687085345 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.001497433 -0.000918774 -0.000150370 2 1 -0.000606024 0.001055543 -0.000340571 3 1 0.000771167 0.000858756 0.000215022 4 6 0.002088901 0.001314553 -0.003454769 5 1 -0.000932878 0.001089193 0.001017090 6 1 -0.001015312 -0.000287981 0.001678631 7 6 0.008979128 -0.004921842 0.004801236 8 6 -0.000232448 -0.002192976 -0.002917499 9 6 -0.007945978 0.002477929 -0.006283954 10 6 0.000794156 0.000348522 0.003597173 11 1 -0.000433560 -0.000100682 0.000749532 12 1 -0.000578109 0.000475853 0.000929740 13 1 0.000636894 -0.000008293 -0.000454728 14 1 -0.000120889 -0.000312076 -0.000897581 15 1 -0.000337417 0.001576232 0.000502760 16 1 0.000429801 -0.000453957 0.001008288 ------------------------------------------------------------------- Cartesian Forces: Max 0.008979128 RMS 0.002511818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010220939 RMS 0.001603407 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.06D-02 DEPred=-1.16D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 1.4270D+00 2.0265D+00 Trust test= 9.11D-01 RLast= 6.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01259 0.01280 Eigenvalues --- 0.02678 0.02682 0.02705 0.03592 0.03770 Eigenvalues --- 0.04232 0.05280 0.05374 0.08977 0.09529 Eigenvalues --- 0.12742 0.12979 0.15780 0.15991 0.15999 Eigenvalues --- 0.16000 0.16002 0.16165 0.21238 0.21942 Eigenvalues --- 0.21987 0.22225 0.28470 0.28487 0.28660 Eigenvalues --- 0.36944 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37267 0.37535 Eigenvalues --- 0.55081 0.67667 RFO step: Lambda=-1.07589271D-03 EMin= 2.36412213D-03 Quartic linear search produced a step of 0.06861. Iteration 1 RMS(Cart)= 0.08150130 RMS(Int)= 0.00473114 Iteration 2 RMS(Cart)= 0.00539775 RMS(Int)= 0.00012158 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00012109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05610 -0.00122 -0.00001 -0.00351 -0.00352 2.05259 R2 2.04731 0.00091 -0.00048 0.00248 0.00200 2.04931 R3 2.93247 -0.00086 -0.00036 -0.00331 -0.00367 2.92880 R4 2.87428 -0.00128 0.00048 -0.00548 -0.00501 2.86927 R5 2.04956 -0.00097 0.00017 -0.00260 -0.00243 2.04714 R6 2.04904 0.00185 -0.00124 0.00501 0.00377 2.05281 R7 2.86004 -0.00216 -0.00099 -0.00835 -0.00933 2.85071 R8 2.47175 0.01022 -0.00119 0.01686 0.01567 2.48742 R9 2.03515 0.00017 -0.00037 0.00008 -0.00029 2.03486 R10 2.49289 -0.00534 0.00204 -0.01206 -0.01003 2.48286 R11 2.03355 -0.00037 -0.00029 -0.00115 -0.00144 2.03211 R12 2.02713 0.00060 -0.00053 0.00141 0.00088 2.02801 R13 2.03097 -0.00004 -0.00054 -0.00035 -0.00089 2.03008 R14 2.02838 -0.00001 -0.00030 -0.00014 -0.00044 2.02793 R15 2.03050 -0.00018 -0.00025 -0.00051 -0.00076 2.02974 A1 1.85924 -0.00004 -0.00162 0.00547 0.00383 1.86307 A2 1.90118 0.00020 0.00058 -0.00194 -0.00136 1.89981 A3 1.90361 0.00035 0.00434 -0.00323 0.00109 1.90470 A4 1.88864 0.00095 -0.00031 0.00894 0.00859 1.89723 A5 1.90804 0.00015 -0.00014 0.00083 0.00067 1.90871 A6 1.99812 -0.00151 -0.00279 -0.00898 -0.01179 1.98633 A7 1.91366 0.00048 -0.00043 0.00894 0.00832 1.92198 A8 1.88179 0.00029 -0.00003 0.00472 0.00483 1.88662 A9 1.94705 0.00125 0.00432 0.00702 0.01128 1.95833 A10 1.87748 -0.00003 -0.00023 -0.00268 -0.00300 1.87448 A11 1.92638 -0.00093 0.00265 -0.00704 -0.00461 1.92177 A12 1.91566 -0.00108 -0.00636 -0.01106 -0.01741 1.89825 A13 2.18412 -0.00011 -0.00121 -0.00070 -0.00235 2.18177 A14 2.00904 0.00001 0.00267 0.00087 0.00311 2.01215 A15 2.08985 0.00011 -0.00146 0.00079 -0.00111 2.08875 A16 2.18988 -0.00156 -0.00078 -0.00735 -0.00840 2.18149 A17 2.01453 0.00170 0.00131 0.01026 0.01131 2.02583 A18 2.07795 -0.00011 -0.00058 -0.00124 -0.00208 2.07587 A19 2.12961 -0.00030 -0.00061 -0.00226 -0.00288 2.12673 A20 2.12934 -0.00008 -0.00005 -0.00078 -0.00083 2.12851 A21 2.02421 0.00038 0.00068 0.00307 0.00374 2.02795 A22 2.12482 -0.00060 -0.00013 -0.00405 -0.00426 2.12056 A23 2.14140 -0.00069 -0.00009 -0.00460 -0.00477 2.13663 A24 2.01696 0.00129 0.00023 0.00874 0.00890 2.02586 D1 -1.08502 0.00000 -0.00186 -0.05398 -0.05581 -1.14084 D2 0.95415 0.00039 -0.00239 -0.04969 -0.05209 0.90207 D3 3.05873 0.00000 -0.00757 -0.05602 -0.06361 2.99512 D4 -3.09965 -0.00057 -0.00008 -0.06421 -0.06427 3.11926 D5 -1.06048 -0.00018 -0.00061 -0.05992 -0.06054 -1.12102 D6 1.04410 -0.00057 -0.00579 -0.06625 -0.07206 0.97204 D7 1.05109 -0.00045 0.00233 -0.06588 -0.06351 0.98758 D8 3.09027 -0.00006 0.00181 -0.06159 -0.05979 3.03048 D9 -1.08834 -0.00045 -0.00337 -0.06792 -0.07131 -1.15965 D10 1.24534 -0.00001 0.00079 0.00517 0.00600 1.25134 D11 -1.85198 -0.00055 0.00294 -0.03957 -0.03670 -1.88867 D12 -3.01129 0.00023 0.00116 0.01037 0.01158 -2.99971 D13 0.17458 -0.00032 0.00331 -0.03436 -0.03111 0.14347 D14 -0.88945 0.00052 -0.00139 0.01639 0.01508 -0.87438 D15 2.29642 -0.00002 0.00076 -0.02834 -0.02761 2.26880 D16 2.29518 0.00010 -0.00296 -0.07917 -0.08201 2.21318 D17 -0.82668 -0.00064 -0.00059 -0.13594 -0.13642 -0.96310 D18 0.16306 -0.00072 -0.00675 -0.09047 -0.09722 0.06584 D19 -2.95880 -0.00147 -0.00438 -0.14724 -0.15164 -3.11044 D20 -1.90337 0.00055 -0.00420 -0.07607 -0.08036 -1.98374 D21 1.25795 -0.00020 -0.00184 -0.13284 -0.13478 1.12317 D22 -3.11854 -0.00123 -0.01837 -0.03610 -0.05445 3.11020 D23 0.01611 -0.00103 -0.01705 -0.02964 -0.04668 -0.03057 D24 0.00248 -0.00045 -0.02087 0.02311 0.00222 0.00470 D25 3.13713 -0.00026 -0.01956 0.02957 0.01000 -3.13606 D26 -3.08513 -0.00151 -0.00709 -0.05561 -0.06261 3.13544 D27 0.05213 -0.00085 -0.00899 -0.03032 -0.03924 0.01289 D28 0.01072 -0.00091 -0.00929 -0.00913 -0.01849 -0.00778 D29 -3.13521 -0.00025 -0.01120 0.01616 0.00488 -3.13033 Item Value Threshold Converged? Maximum Force 0.010221 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.303157 0.001800 NO RMS Displacement 0.082076 0.001200 NO Predicted change in Energy=-6.523290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357008 0.242922 -0.033682 2 1 0 -0.016977 -0.775217 0.132352 3 1 0 0.052252 0.844129 0.770733 4 6 0 -1.903756 0.275671 0.058769 5 1 0 -2.337675 -0.300646 -0.749383 6 1 0 -2.196219 -0.200086 0.990524 7 6 0 -2.446210 1.683191 0.041522 8 6 0 0.188336 0.739494 -1.360866 9 6 0 -3.371318 2.125848 -0.783609 10 6 0 -0.219108 0.333483 -2.542138 11 1 0 -2.045716 2.339759 0.795195 12 1 0 -3.741168 3.131992 -0.732654 13 1 0 -3.799633 1.501215 -1.545477 14 1 0 0.967596 1.478403 -1.304882 15 1 0 0.202890 0.727473 -3.446743 16 1 0 -0.999984 -0.394005 -2.663235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086183 0.000000 3 H 1.084449 1.742012 0.000000 4 C 1.549854 2.160952 2.157778 0.000000 5 H 2.175025 2.527511 3.054999 1.083299 0.000000 6 H 2.151267 2.411707 2.488839 1.086300 1.748541 7 C 2.538660 3.457338 2.734609 1.508530 2.138439 8 C 1.518355 2.136867 2.138500 2.570475 2.799382 9 C 3.632336 4.528440 3.972357 2.507288 2.637701 10 C 2.513875 2.902234 3.362961 3.099371 2.846826 11 H 2.817002 3.776006 2.576621 2.196119 3.072899 12 H 4.504201 5.466636 4.678090 3.487262 3.708514 13 H 3.964907 4.722894 4.542423 2.769460 2.453118 14 H 2.212904 2.848478 2.355491 3.398643 3.794525 15 H 3.492457 3.887973 4.221777 4.114692 3.845420 16 H 2.780942 2.987797 3.798989 2.945263 2.336870 6 7 8 9 10 6 H 0.000000 7 C 2.123636 0.000000 8 C 3.478210 3.130190 0.000000 9 C 3.152519 1.316288 3.863463 0.000000 10 C 4.083303 3.668378 1.313872 4.030066 0.000000 11 H 2.551788 1.076801 3.492913 2.072584 4.301097 12 H 4.056963 2.091719 4.643242 1.073177 4.848793 13 H 3.449154 2.093666 4.064258 1.074274 3.895778 14 H 4.253933 3.675434 1.075345 4.417815 2.061531 15 H 5.128881 4.483204 2.085962 4.671477 1.073136 16 H 3.849485 3.704325 2.095970 3.937751 1.074091 11 12 13 14 15 11 H 0.000000 12 H 2.415888 0.000000 13 H 3.042718 1.823056 0.000000 14 H 3.772574 5.023372 4.773351 0.000000 15 H 5.064557 5.357573 4.498186 2.395044 0.000000 16 H 4.530758 4.865582 3.560797 3.036842 1.821676 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 0.823279 -1.130317 0.091815 2 1 0 1.447188 -1.719371 -0.574178 3 1 0 0.633838 -1.743299 0.966112 4 6 0 -0.526037 -0.839259 -0.612941 5 1 0 -0.365730 -0.208330 -1.478832 6 1 0 -0.931201 -1.782304 -0.968687 7 6 0 -1.528205 -0.200237 0.316024 8 6 0 1.579799 0.118891 0.507214 9 6 0 -2.174662 0.920512 0.073891 10 6 0 1.833968 1.141627 -0.277432 11 1 0 -1.727918 -0.745683 1.222723 12 1 0 -2.899428 1.315770 0.759598 13 1 0 -2.007853 1.491170 -0.820865 14 1 0 1.925375 0.145543 1.525170 15 1 0 2.370180 2.000840 0.077323 16 1 0 1.506696 1.178366 -1.299789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5749699 2.3139940 1.8939117 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 220.1577895505 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.008586 0.006087 0.003436 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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=4723129. 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) = -231.687597718 A.U. after 11 cycles NFock= 11 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 0.000179124 -0.001179135 0.000128609 2 1 -0.000007053 -0.000101708 0.000246324 3 1 -0.000122517 0.000037842 0.000033135 4 6 0.000699202 0.000646775 -0.000600047 5 1 0.000157153 0.000127674 0.000369269 6 1 -0.000038257 -0.000526008 0.000616729 7 6 -0.002508236 -0.000439248 0.000334639 8 6 -0.000467835 0.002307928 0.001591193 9 6 0.000849105 0.000033325 0.000334801 10 6 -0.000960196 -0.000224455 -0.002400056 11 1 0.000497768 0.000328470 -0.000169742 12 1 0.000364311 0.000350796 -0.000141303 13 1 0.000263784 -0.000216674 -0.000025974 14 1 0.000352476 -0.000215842 0.000135636 15 1 0.000404785 -0.000544904 -0.000208803 16 1 0.000336384 -0.000384838 -0.000244411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508236 RMS 0.000759152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002989900 RMS 0.000540109 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.12D-04 DEPred=-6.52D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0989D+00 Trust test= 7.85D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00237 0.00259 0.01253 0.01626 Eigenvalues --- 0.02653 0.02684 0.02891 0.03583 0.04025 Eigenvalues --- 0.04170 0.05304 0.05331 0.09114 0.09439 Eigenvalues --- 0.12819 0.12931 0.15724 0.15996 0.16000 Eigenvalues --- 0.16002 0.16044 0.16190 0.21406 0.21911 Eigenvalues --- 0.22112 0.22342 0.28332 0.28488 0.29037 Eigenvalues --- 0.36950 0.37120 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37269 0.37430 Eigenvalues --- 0.58169 0.66718 RFO step: Lambda=-3.79325247D-04 EMin= 1.85315250D-03 Quartic linear search produced a step of -0.11370. Iteration 1 RMS(Cart)= 0.07594228 RMS(Int)= 0.00267183 Iteration 2 RMS(Cart)= 0.00379638 RMS(Int)= 0.00003634 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00003605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05259 0.00013 0.00040 -0.00101 -0.00061 2.05198 R2 2.04931 0.00000 -0.00023 0.00096 0.00073 2.05004 R3 2.92880 -0.00023 0.00042 -0.00197 -0.00156 2.92725 R4 2.86927 0.00117 0.00057 0.00155 0.00212 2.87140 R5 2.04714 -0.00041 0.00028 -0.00192 -0.00165 2.04549 R6 2.05281 0.00077 -0.00043 0.00367 0.00324 2.05605 R7 2.85071 0.00024 0.00106 -0.00256 -0.00150 2.84921 R8 2.48742 -0.00109 -0.00178 0.00518 0.00339 2.49082 R9 2.03486 0.00027 0.00003 0.00070 0.00073 2.03559 R10 2.48286 0.00299 0.00114 0.00052 0.00166 2.48452 R11 2.03211 0.00011 0.00016 -0.00018 -0.00001 2.03210 R12 2.02801 0.00020 -0.00010 0.00101 0.00091 2.02892 R13 2.03008 0.00004 0.00010 -0.00004 0.00007 2.03015 R14 2.02793 0.00014 0.00005 0.00026 0.00031 2.02824 R15 2.02974 0.00004 0.00009 -0.00011 -0.00002 2.02972 A1 1.86307 0.00002 -0.00044 0.00122 0.00079 1.86386 A2 1.89981 0.00013 0.00016 0.00242 0.00258 1.90239 A3 1.90470 0.00005 -0.00012 0.00261 0.00249 1.90719 A4 1.89723 -0.00044 -0.00098 -0.00180 -0.00278 1.89445 A5 1.90871 -0.00002 -0.00008 -0.00180 -0.00188 1.90683 A6 1.98633 0.00026 0.00134 -0.00242 -0.00108 1.98525 A7 1.92198 0.00001 -0.00095 0.00173 0.00078 1.92276 A8 1.88662 0.00018 -0.00055 0.00316 0.00260 1.88922 A9 1.95833 -0.00062 -0.00128 0.00057 -0.00071 1.95761 A10 1.87448 -0.00012 0.00034 -0.00137 -0.00102 1.87346 A11 1.92177 0.00026 0.00052 -0.00209 -0.00155 1.92023 A12 1.89825 0.00032 0.00198 -0.00203 -0.00005 1.89820 A13 2.18177 0.00033 0.00027 0.00110 0.00125 2.18303 A14 2.01215 -0.00015 -0.00035 -0.00004 -0.00050 2.01165 A15 2.08875 -0.00016 0.00013 -0.00026 -0.00024 2.08850 A16 2.18149 0.00082 0.00095 0.00024 0.00109 2.18258 A17 2.02583 -0.00054 -0.00129 0.00150 0.00011 2.02594 A18 2.07587 -0.00028 0.00024 -0.00177 -0.00163 2.07424 A19 2.12673 -0.00003 0.00033 -0.00105 -0.00075 2.12598 A20 2.12851 -0.00030 0.00009 -0.00184 -0.00177 2.12674 A21 2.02795 0.00033 -0.00043 0.00290 0.00245 2.03040 A22 2.12056 0.00009 0.00048 -0.00097 -0.00056 2.11999 A23 2.13663 0.00022 0.00054 -0.00050 -0.00004 2.13659 A24 2.02586 -0.00029 -0.00101 0.00182 0.00073 2.02659 D1 -1.14084 -0.00021 0.00635 -0.03429 -0.02794 -1.16878 D2 0.90207 -0.00024 0.00592 -0.03315 -0.02723 0.87484 D3 2.99512 -0.00011 0.00723 -0.03325 -0.02601 2.96911 D4 3.11926 -0.00006 0.00731 -0.03606 -0.02876 3.09051 D5 -1.12102 -0.00009 0.00688 -0.03493 -0.02804 -1.14906 D6 0.97204 0.00004 0.00819 -0.03503 -0.02683 0.94521 D7 0.98758 0.00012 0.00722 -0.03079 -0.02358 0.96400 D8 3.03048 0.00008 0.00680 -0.02966 -0.02287 3.00762 D9 -1.15965 0.00022 0.00811 -0.02976 -0.02165 -1.18129 D10 1.25134 -0.00045 -0.00068 -0.09272 -0.09341 1.15792 D11 -1.88867 0.00018 0.00417 -0.06742 -0.06323 -1.95190 D12 -2.99971 -0.00041 -0.00132 -0.09079 -0.09212 -3.09183 D13 0.14347 0.00022 0.00354 -0.06549 -0.06194 0.08152 D14 -0.87438 -0.00082 -0.00171 -0.09610 -0.09783 -0.97220 D15 2.26880 -0.00019 0.00314 -0.07080 -0.06765 2.20116 D16 2.21318 -0.00066 0.00932 -0.12171 -0.11239 2.10079 D17 -0.96310 0.00008 0.01551 -0.09463 -0.07911 -1.04222 D18 0.06584 -0.00042 0.01105 -0.12282 -0.11177 -0.04593 D19 -3.11044 0.00031 0.01724 -0.09574 -0.07850 3.09424 D20 -1.98374 -0.00062 0.00914 -0.11876 -0.10962 -2.09336 D21 1.12317 0.00012 0.01532 -0.09168 -0.07635 1.04682 D22 3.11020 0.00077 0.00619 0.01862 0.02481 3.13500 D23 -0.03057 0.00026 0.00531 0.00509 0.01040 -0.02017 D24 0.00470 0.00000 -0.00025 -0.00957 -0.00982 -0.00512 D25 -3.13606 -0.00051 -0.00114 -0.02309 -0.02423 3.12290 D26 3.13544 0.00091 0.00712 0.01616 0.02326 -3.12448 D27 0.01289 -0.00011 0.00446 -0.00651 -0.00207 0.01082 D28 -0.00778 0.00026 0.00210 -0.00980 -0.00768 -0.01546 D29 -3.13033 -0.00076 -0.00056 -0.03248 -0.03301 3.11984 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.241395 0.001800 NO RMS Displacement 0.076352 0.001200 NO Predicted change in Energy=-2.187042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370549 0.259728 -0.049296 2 1 0 -0.009776 -0.751589 0.112501 3 1 0 0.041876 0.870684 0.746634 4 6 0 -1.914808 0.269666 0.071798 5 1 0 -2.356525 -0.291252 -0.741780 6 1 0 -2.187124 -0.232870 0.997582 7 6 0 -2.474344 1.669503 0.097245 8 6 0 0.141595 0.766954 -1.386922 9 6 0 -3.332848 2.158092 -0.775450 10 6 0 -0.205328 0.285427 -2.560099 11 1 0 -2.124510 2.289728 0.905498 12 1 0 -3.702439 3.163575 -0.703685 13 1 0 -3.691730 1.576471 -1.604340 14 1 0 0.863621 1.562776 -1.345681 15 1 0 0.205022 0.678479 -3.470644 16 1 0 -0.905832 -0.521746 -2.666936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085862 0.000000 3 H 1.084834 1.742573 0.000000 4 C 1.549032 2.161889 2.155281 0.000000 5 H 2.174216 2.539476 3.052507 1.082428 0.000000 6 H 2.153729 2.406923 2.499849 1.088014 1.748567 7 C 2.536709 3.454853 2.718672 1.507737 2.135978 8 C 1.519478 2.139428 2.138402 2.569815 2.788658 9 C 3.592534 4.505275 3.919556 2.508948 2.636972 10 C 2.516365 2.873401 3.367212 3.138383 2.875151 11 H 2.847615 3.788212 2.594639 2.195378 3.070637 12 H 4.467891 5.443383 4.623923 3.488797 3.707932 13 H 3.896437 4.682327 4.468224 2.770312 2.452584 14 H 2.213984 2.871480 2.352028 3.376543 3.764499 15 H 3.494604 3.863956 4.224807 4.148458 3.866342 16 H 2.783751 2.929336 3.806503 3.024074 2.421542 6 7 8 9 10 6 H 0.000000 7 C 2.124176 0.000000 8 C 3.479718 3.140140 0.000000 9 C 3.189518 1.318084 3.792218 0.000000 10 C 4.105270 3.758401 1.314751 4.058722 0.000000 11 H 2.525054 1.077189 3.565005 2.074367 4.439690 12 H 4.089783 2.093313 4.581179 1.073659 4.894875 13 H 3.508212 2.094296 3.923897 1.074308 3.838654 14 H 4.245264 3.638053 1.075339 4.276671 2.061331 15 H 5.149559 4.570664 2.086564 4.687201 1.073298 16 H 3.892794 3.860375 2.096732 4.080399 1.074079 11 12 13 14 15 11 H 0.000000 12 H 2.417217 0.000000 13 H 3.043716 1.824882 0.000000 14 H 3.811192 4.880945 4.562708 0.000000 15 H 5.212817 5.394444 4.412953 2.393993 0.000000 16 H 4.706575 5.025630 3.645936 3.036760 1.822219 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 0.779000 -1.130508 0.128504 2 1 0 1.413458 -1.746556 -0.501610 3 1 0 0.554805 -1.715134 1.014401 4 6 0 -0.546339 -0.841534 -0.619472 5 1 0 -0.359077 -0.214921 -1.481992 6 1 0 -0.944100 -1.785974 -0.984976 7 6 0 -1.574688 -0.195730 0.274232 8 6 0 1.538600 0.121613 0.533494 9 6 0 -2.124643 0.984050 0.066836 10 6 0 1.917395 1.074349 -0.289535 11 1 0 -1.859119 -0.771920 1.138779 12 1 0 -2.858230 1.392035 0.736270 13 1 0 -1.854707 1.595439 -0.774280 14 1 0 1.800299 0.200104 1.573545 15 1 0 2.466323 1.928927 0.057371 16 1 0 1.704399 1.044562 -1.341862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5733795 2.3014825 1.8896679 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 219.9440311443 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.006983 0.007976 0.014316 Ang= 2.04 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=4723064. 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) = -231.687888997 A.U. after 11 cycles NFock= 11 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 0.000738813 0.000162841 0.000284323 2 1 -0.000223377 -0.000185511 -0.000184359 3 1 0.000003409 -0.000382888 -0.000065196 4 6 -0.001505433 -0.000178830 0.000961959 5 1 0.000432719 -0.000278385 -0.000528932 6 1 0.000467428 -0.000022492 -0.000390573 7 6 -0.001885974 0.001821415 -0.002319194 8 6 0.001092055 0.000419522 0.001222957 9 6 0.002734192 -0.000730873 0.001635305 10 6 0.000263954 -0.000960521 -0.001132146 11 1 -0.000331106 -0.000027169 0.000195515 12 1 0.000186652 -0.000132074 -0.000003072 13 1 -0.000298599 -0.000254885 0.000449189 14 1 -0.000918780 0.000901555 0.000117479 15 1 -0.000206895 -0.000093474 -0.000139488 16 1 -0.000549056 -0.000058234 -0.000103766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734192 RMS 0.000863035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003500395 RMS 0.000620778 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.91D-04 DEPred=-2.19D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 2.4000D+00 9.6680D-01 Trust test= 1.33D+00 RLast= 3.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00238 0.00294 0.01255 0.01837 Eigenvalues --- 0.02667 0.02699 0.03413 0.03777 0.03964 Eigenvalues --- 0.04555 0.05318 0.05651 0.09288 0.09412 Eigenvalues --- 0.12820 0.12904 0.15719 0.15985 0.15997 Eigenvalues --- 0.16000 0.16052 0.16170 0.21823 0.21974 Eigenvalues --- 0.22087 0.24510 0.28473 0.28574 0.29750 Eigenvalues --- 0.36946 0.37182 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37322 0.38181 Eigenvalues --- 0.55801 0.70515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.28580982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78894 -0.78894 Iteration 1 RMS(Cart)= 0.18522796 RMS(Int)= 0.11072486 Iteration 2 RMS(Cart)= 0.14533073 RMS(Int)= 0.03648040 Iteration 3 RMS(Cart)= 0.06551823 RMS(Int)= 0.00232635 Iteration 4 RMS(Cart)= 0.00349707 RMS(Int)= 0.00032161 Iteration 5 RMS(Cart)= 0.00000579 RMS(Int)= 0.00032157 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 0.00007 -0.00048 -0.00197 -0.00245 2.04954 R2 2.05004 -0.00026 0.00057 0.00062 0.00120 2.05124 R3 2.92725 0.00020 -0.00123 -0.00314 -0.00436 2.92288 R4 2.87140 -0.00001 0.00168 0.00408 0.00575 2.87715 R5 2.04549 0.00037 -0.00130 -0.00263 -0.00393 2.04157 R6 2.05605 -0.00044 0.00256 0.00573 0.00828 2.06433 R7 2.84921 0.00048 -0.00118 -0.00208 -0.00326 2.84595 R8 2.49082 -0.00350 0.00268 0.00026 0.00294 2.49376 R9 2.03559 0.00002 0.00058 0.00166 0.00224 2.03783 R10 2.48452 0.00176 0.00131 0.00840 0.00971 2.49423 R11 2.03210 0.00005 -0.00001 -0.00015 -0.00016 2.03194 R12 2.02892 -0.00019 0.00072 0.00130 0.00202 2.03094 R13 2.03015 -0.00011 0.00005 -0.00062 -0.00057 2.02958 R14 2.02824 0.00001 0.00024 0.00057 0.00082 2.02906 R15 2.02972 0.00041 -0.00002 0.00170 0.00168 2.03139 A1 1.86386 -0.00016 0.00062 0.00496 0.00559 1.86945 A2 1.90239 0.00051 0.00203 0.01001 0.01212 1.91451 A3 1.90719 0.00037 0.00196 0.00898 0.01101 1.91820 A4 1.89445 0.00018 -0.00220 -0.00528 -0.00762 1.88683 A5 1.90683 0.00058 -0.00149 0.00069 -0.00103 1.90580 A6 1.98525 -0.00142 -0.00085 -0.01806 -0.01899 1.96626 A7 1.92276 -0.00022 0.00062 -0.00774 -0.00721 1.91555 A8 1.88922 0.00024 0.00205 0.00964 0.01174 1.90096 A9 1.95761 -0.00132 -0.00056 -0.01159 -0.01221 1.94541 A10 1.87346 -0.00002 -0.00081 0.00275 0.00196 1.87542 A11 1.92023 0.00069 -0.00122 -0.00050 -0.00186 1.91837 A12 1.89820 0.00069 -0.00004 0.00849 0.00849 1.90669 A13 2.18303 -0.00012 0.00099 0.00069 0.00023 2.18325 A14 2.01165 0.00016 -0.00039 0.00105 -0.00081 2.01085 A15 2.08850 -0.00004 -0.00019 -0.00166 -0.00331 2.08519 A16 2.18258 -0.00085 0.00086 -0.00661 -0.00595 2.17663 A17 2.02594 0.00027 0.00009 0.00487 0.00475 2.03070 A18 2.07424 0.00060 -0.00128 0.00164 0.00015 2.07439 A19 2.12598 0.00000 -0.00059 -0.00232 -0.00296 2.12302 A20 2.12674 -0.00017 -0.00140 -0.00605 -0.00750 2.11923 A21 2.03040 0.00017 0.00193 0.00833 0.01020 2.04060 A22 2.11999 0.00030 -0.00045 0.00101 0.00024 2.12023 A23 2.13659 -0.00011 -0.00003 -0.00260 -0.00295 2.13364 A24 2.02659 -0.00020 0.00058 0.00146 0.00171 2.02830 D1 -1.16878 0.00004 -0.02204 -0.07401 -0.09602 -1.26479 D2 0.87484 0.00003 -0.02148 -0.06943 -0.09090 0.78394 D3 2.96911 0.00023 -0.02052 -0.05964 -0.08020 2.88891 D4 3.09051 -0.00015 -0.02269 -0.08243 -0.10502 2.98548 D5 -1.14906 -0.00015 -0.02212 -0.07785 -0.09991 -1.24897 D6 0.94521 0.00005 -0.02116 -0.06806 -0.08921 0.85601 D7 0.96400 -0.00008 -0.01860 -0.06742 -0.08605 0.87795 D8 3.00762 -0.00008 -0.01804 -0.06283 -0.08094 2.92668 D9 -1.18129 0.00012 -0.01708 -0.05305 -0.07023 -1.25153 D10 1.15792 -0.00031 -0.07370 -0.45090 -0.52463 0.63329 D11 -1.95190 -0.00069 -0.04989 -0.44739 -0.49728 -2.44919 D12 -3.09183 0.00003 -0.07268 -0.43949 -0.51220 2.67916 D13 0.08152 -0.00035 -0.04887 -0.43598 -0.48485 -0.40332 D14 -0.97220 -0.00027 -0.07718 -0.45803 -0.53519 -1.50739 D15 2.20116 -0.00065 -0.05337 -0.45452 -0.50784 1.69332 D16 2.10079 -0.00034 -0.08867 -0.34648 -0.43513 1.66566 D17 -1.04222 -0.00027 -0.06242 -0.27567 -0.33806 -1.38028 D18 -0.04593 0.00037 -0.08818 -0.32806 -0.41626 -0.46219 D19 3.09424 0.00044 -0.06193 -0.25725 -0.31919 2.77505 D20 -2.09336 -0.00041 -0.08648 -0.33606 -0.42255 -2.51591 D21 1.04682 -0.00033 -0.06023 -0.26525 -0.32549 0.72133 D22 3.13500 0.00013 0.01957 0.04132 0.06083 -3.08735 D23 -0.02017 0.00052 0.00820 0.03768 0.04582 0.02565 D24 -0.00512 0.00005 -0.00775 -0.03238 -0.04006 -0.04518 D25 3.12290 0.00045 -0.01911 -0.03602 -0.05507 3.06783 D26 -3.12448 -0.00028 0.01835 -0.00233 0.01599 -3.10850 D27 0.01082 0.00013 -0.00163 -0.02628 -0.02793 -0.01711 D28 -0.01546 0.00011 -0.00606 -0.00588 -0.01192 -0.02738 D29 3.11984 0.00052 -0.02605 -0.02983 -0.05584 3.06400 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 1.392067 0.001800 NO RMS Displacement 0.363903 0.001200 NO Predicted change in Energy=-6.981471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462979 0.301472 -0.139304 2 1 0 -0.032105 -0.683393 0.004482 3 1 0 -0.019990 0.955664 0.605029 4 6 0 -1.987482 0.245764 0.115925 5 1 0 -2.475557 -0.268831 -0.699018 6 1 0 -2.173495 -0.330154 1.025347 7 6 0 -2.570518 1.625308 0.274036 8 6 0 -0.119511 0.819658 -1.529119 9 6 0 -3.135924 2.325171 -0.691344 10 6 0 -0.044235 0.070518 -2.613200 11 1 0 -2.421327 2.079038 1.240868 12 1 0 -3.490729 3.326458 -0.528313 13 1 0 -3.238991 1.928402 -1.684038 14 1 0 0.126971 1.863760 -1.601752 15 1 0 0.232148 0.486117 -3.563877 16 1 0 -0.209974 -0.991327 -2.589296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084568 0.000000 3 H 1.085467 1.745656 0.000000 4 C 1.546723 2.167776 2.148070 0.000000 5 H 2.165408 2.576283 3.038048 1.080350 0.000000 6 H 2.163614 2.398436 2.543144 1.092397 1.751695 7 C 2.522917 3.441846 2.657663 1.506012 2.131575 8 C 1.522523 2.149125 2.140792 2.554377 2.724855 9 C 3.397755 4.378279 3.642139 2.508892 2.676750 10 C 2.519692 2.724112 3.337824 3.354853 3.112969 11 H 2.983244 3.855913 2.726294 2.194223 3.046077 12 H 4.297574 5.322111 4.353293 3.487904 3.739762 13 H 3.569222 4.467292 4.067925 2.763587 2.526050 14 H 2.219806 3.015507 2.390841 3.168475 3.483680 15 H 3.499285 3.764409 4.202835 4.304122 4.013605 16 H 2.781691 2.618043 3.745742 3.465278 3.037766 6 7 8 9 10 6 H 0.000000 7 C 2.132118 0.000000 8 C 3.473646 3.147678 0.000000 9 C 3.305155 1.319640 3.473785 0.000000 10 C 4.234774 4.139518 1.319889 4.282001 0.000000 11 H 2.431476 1.078375 3.815393 2.074771 4.953641 12 H 4.185664 2.093911 4.318654 1.074729 5.179404 13 H 3.684715 2.091117 3.314283 1.074006 3.810714 14 H 4.123960 3.294220 1.075256 3.418804 2.065927 15 H 5.245416 4.886948 2.091686 4.793482 1.073731 16 H 4.166319 4.540663 2.100435 4.812750 1.074968 11 12 13 14 15 11 H 0.000000 12 H 2.414473 0.000000 13 H 3.040779 1.831292 0.000000 14 H 3.823697 4.047161 3.367587 0.000000 15 H 5.715234 5.580501 4.202712 2.399770 0.000000 16 H 5.383993 5.801230 4.303400 3.039786 1.824314 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 0.613870 -1.035970 0.361918 2 1 0 1.283806 -1.797471 -0.022254 3 1 0 0.281698 -1.367159 1.340803 4 6 0 -0.627259 -0.923331 -0.554196 5 1 0 -0.352445 -0.447730 -1.484485 6 1 0 -0.983782 -1.928002 -0.792644 7 6 0 -1.734391 -0.148489 0.110599 8 6 0 1.358192 0.284355 0.506145 9 6 0 -1.961609 1.141186 -0.052379 10 6 0 2.290658 0.715890 -0.322343 11 1 0 -2.312976 -0.702049 0.832890 12 1 0 -2.739005 1.649433 0.488344 13 1 0 -1.359926 1.736607 -0.713393 14 1 0 1.130451 0.867607 1.380290 15 1 0 2.804379 1.643637 -0.154193 16 1 0 2.611037 0.143274 -1.173826 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0046953 2.2014459 1.8351853 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 219.5498438869 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\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994750 0.084437 0.034993 0.046030 Ang= 11.75 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=4723314. 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) = -231.688767824 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.004050136 0.002043369 -0.001950272 2 1 -0.001256101 -0.000784584 -0.001668504 3 1 0.001207623 -0.000920834 -0.000260592 4 6 -0.006176064 -0.004142232 0.003702297 5 1 0.000759534 -0.001662272 -0.002236064 6 1 0.001186194 0.002382568 -0.003512763 7 6 0.003442608 0.008618631 -0.002275354 8 6 0.005164967 -0.002878170 0.000345842 9 6 0.002098330 -0.002675442 0.003596625 10 6 0.002466339 0.001283520 0.004877595 11 1 -0.002685572 -0.000841631 -0.000212750 12 1 0.000210772 -0.000951360 -0.000667602 13 1 -0.002424700 -0.000251345 0.000188502 14 1 -0.004742398 0.000689658 0.000154317 15 1 -0.001265768 -0.000052959 -0.000136508 16 1 -0.002035901 0.000143084 0.000055232 ------------------------------------------------------------------- Cartesian Forces: Max 0.008618631 RMS 0.002719661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005205276 RMS 0.001713363 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.79D-04 DEPred=-6.98D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.59D+00 DXNew= 2.4000D+00 4.7583D+00 Trust test= 1.26D+00 RLast= 1.59D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00239 0.00440 0.01283 0.01956 Eigenvalues --- 0.02669 0.02701 0.03433 0.03836 0.04259 Eigenvalues --- 0.04846 0.05346 0.05919 0.09178 0.09279 Eigenvalues --- 0.12737 0.12832 0.15741 0.15965 0.15999 Eigenvalues --- 0.16015 0.16133 0.16158 0.21902 0.21973 Eigenvalues --- 0.22150 0.24211 0.28482 0.28696 0.31459 Eigenvalues --- 0.36952 0.37220 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37247 0.37304 0.37326 0.39520 Eigenvalues --- 0.58071 0.70691 RFO step: Lambda=-1.23292280D-03 EMin= 3.18919206D-04 Quartic linear search produced a step of -0.10762. Iteration 1 RMS(Cart)= 0.07010926 RMS(Int)= 0.00235121 Iteration 2 RMS(Cart)= 0.00304110 RMS(Int)= 0.00002909 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00002890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04954 -0.00001 0.00026 -0.00017 0.00010 2.04963 R2 2.05124 -0.00024 -0.00013 0.00007 -0.00006 2.05118 R3 2.92288 0.00329 0.00047 0.00395 0.00442 2.92731 R4 2.87715 -0.00521 -0.00062 -0.00384 -0.00446 2.87270 R5 2.04157 0.00214 0.00042 0.00063 0.00105 2.04262 R6 2.06433 -0.00438 -0.00089 -0.00215 -0.00304 2.06129 R7 2.84595 0.00339 0.00035 0.00587 0.00622 2.85217 R8 2.49376 -0.00429 -0.00032 -0.00261 -0.00293 2.49083 R9 2.03783 -0.00092 -0.00024 -0.00024 -0.00048 2.03736 R10 2.49423 -0.00477 -0.00104 0.00175 0.00070 2.49493 R11 2.03194 -0.00043 0.00002 -0.00039 -0.00037 2.03157 R12 2.03094 -0.00106 -0.00022 -0.00038 -0.00060 2.03034 R13 2.02958 0.00015 0.00006 0.00033 0.00039 2.02997 R14 2.02906 -0.00023 -0.00009 0.00017 0.00008 2.02914 R15 2.03139 0.00017 -0.00018 0.00004 -0.00014 2.03126 A1 1.86945 -0.00008 -0.00060 0.00279 0.00218 1.87163 A2 1.91451 0.00031 -0.00130 0.00231 0.00099 1.91550 A3 1.91820 0.00057 -0.00118 0.00264 0.00145 1.91965 A4 1.88683 0.00151 0.00082 -0.00017 0.00066 1.88749 A5 1.90580 0.00038 0.00011 -0.00220 -0.00206 1.90373 A6 1.96626 -0.00255 0.00204 -0.00506 -0.00301 1.96326 A7 1.91555 -0.00083 0.00078 -0.00442 -0.00364 1.91192 A8 1.90096 -0.00066 -0.00126 -0.00173 -0.00299 1.89796 A9 1.94541 -0.00024 0.00131 -0.00260 -0.00127 1.94413 A10 1.87542 0.00034 -0.00021 0.00079 0.00056 1.87598 A11 1.91837 0.00084 0.00020 0.00378 0.00399 1.92236 A12 1.90669 0.00056 -0.00091 0.00429 0.00336 1.91005 A13 2.18325 -0.00147 -0.00002 -0.00181 -0.00171 2.18154 A14 2.01085 0.00132 0.00009 0.00247 0.00268 2.01353 A15 2.08519 0.00030 0.00036 -0.00064 -0.00016 2.08504 A16 2.17663 -0.00301 0.00064 -0.00203 -0.00141 2.17522 A17 2.03070 0.00057 -0.00051 -0.00182 -0.00235 2.02835 A18 2.07439 0.00254 -0.00002 0.00446 0.00442 2.07881 A19 2.12302 0.00018 0.00032 -0.00012 0.00019 2.12320 A20 2.11923 0.00075 0.00081 -0.00025 0.00055 2.11978 A21 2.04060 -0.00089 -0.00110 0.00055 -0.00055 2.04005 A22 2.12023 0.00060 -0.00003 0.00148 0.00148 2.12171 A23 2.13364 -0.00065 0.00032 -0.00091 -0.00057 2.13307 A24 2.02830 0.00016 -0.00018 -0.00067 -0.00082 2.02748 D1 -1.26479 0.00123 0.01033 0.03262 0.04294 -1.22185 D2 0.78394 0.00078 0.00978 0.03004 0.03983 0.82376 D3 2.88891 0.00090 0.00863 0.03261 0.04124 2.93016 D4 2.98548 0.00032 0.01130 0.02813 0.03942 3.02491 D5 -1.24897 -0.00013 0.01075 0.02556 0.03631 -1.21266 D6 0.85601 -0.00002 0.00960 0.02813 0.03772 0.89373 D7 0.87795 0.00041 0.00926 0.03418 0.04344 0.92139 D8 2.92668 -0.00004 0.00871 0.03161 0.04032 2.96700 D9 -1.25153 0.00008 0.00756 0.03417 0.04174 -1.20979 D10 0.63329 -0.00015 0.05646 -0.19183 -0.13537 0.49792 D11 -2.44919 -0.00233 0.05352 -0.20430 -0.15077 -2.59996 D12 2.67916 0.00029 0.05512 -0.18822 -0.13311 2.54605 D13 -0.40332 -0.00188 0.05218 -0.20069 -0.14850 -0.55182 D14 -1.50739 0.00082 0.05760 -0.19319 -0.13561 -1.64299 D15 1.69332 -0.00136 0.05465 -0.20566 -0.15100 1.54232 D16 1.66566 0.00165 0.04683 -0.00476 0.04207 1.70774 D17 -1.38028 -0.00021 0.03638 -0.00498 0.03139 -1.34889 D18 -0.46219 0.00228 0.04480 -0.00002 0.04479 -0.41740 D19 2.77505 0.00042 0.03435 -0.00024 0.03411 2.80917 D20 -2.51591 0.00105 0.04547 -0.00573 0.03975 -2.47617 D21 0.72133 -0.00081 0.03503 -0.00596 0.02906 0.75040 D22 -3.08735 -0.00098 -0.00655 0.00511 -0.00143 -3.08878 D23 0.02565 0.00102 -0.00493 0.01280 0.00788 0.03353 D24 -0.04518 0.00100 0.00431 0.00550 0.00980 -0.03538 D25 3.06783 0.00299 0.00593 0.01319 0.01911 3.08694 D26 -3.10850 -0.00214 -0.00172 -0.00705 -0.00878 -3.11728 D27 -0.01711 0.00063 0.00301 -0.00947 -0.00648 -0.02359 D28 -0.02738 0.00001 0.00128 0.00551 0.00680 -0.02058 D29 3.06400 0.00279 0.00601 0.00308 0.00911 3.07311 Item Value Threshold Converged? Maximum Force 0.005205 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.317880 0.001800 NO RMS Displacement 0.070400 0.001200 NO Predicted change in Energy=-7.386230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481293 0.267776 -0.155423 2 1 0 -0.079845 -0.733797 -0.045471 3 1 0 -0.003560 0.889928 0.594822 4 6 0 -2.004357 0.255166 0.126917 5 1 0 -2.516223 -0.260493 -0.673362 6 1 0 -2.185900 -0.303765 1.045862 7 6 0 -2.548411 1.655216 0.274792 8 6 0 -0.150369 0.811575 -1.535885 9 6 0 -3.150879 2.336737 -0.679108 10 6 0 0.021496 0.068551 -2.613598 11 1 0 -2.345408 2.132182 1.220117 12 1 0 -3.475666 3.349849 -0.529184 13 1 0 -3.324226 1.909577 -1.649376 14 1 0 -0.013417 1.875507 -1.606914 15 1 0 0.276119 0.503747 -3.561627 16 1 0 -0.041759 -1.004131 -2.586137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084619 0.000000 3 H 1.085435 1.747076 0.000000 4 C 1.549064 2.170602 2.150592 0.000000 5 H 2.165241 2.560118 3.040597 1.080906 0.000000 6 H 2.162275 2.410685 2.528032 1.090790 1.751205 7 C 2.526471 3.450184 2.676631 1.509305 2.137750 8 C 1.520165 2.148134 2.137195 2.551817 2.736884 9 C 3.417826 4.388727 3.690768 2.509408 2.673654 10 C 2.516964 2.692453 3.311985 3.413111 3.211355 11 H 2.973726 3.866307 2.723682 2.198770 3.056033 12 H 4.313368 5.333080 4.401150 3.488880 3.738434 13 H 3.606892 4.481734 4.135569 2.763032 2.512902 14 H 2.215972 3.041543 2.412282 3.097663 3.420241 15 H 3.497367 3.744540 4.183709 4.343699 4.089414 16 H 2.778364 2.555292 3.702353 3.577469 3.214759 6 7 8 9 10 6 H 0.000000 7 C 2.136252 0.000000 8 C 3.471712 3.121039 0.000000 9 C 3.298327 1.318090 3.473218 0.000000 10 C 4.289856 4.179082 1.320260 4.353262 0.000000 11 H 2.447376 1.078122 3.762678 2.073085 4.955621 12 H 4.182483 2.092357 4.302776 1.074411 5.228943 13 H 3.668648 2.090217 3.360335 1.074214 3.938649 14 H 4.062774 3.164733 1.075060 3.304122 2.068749 15 H 5.286073 4.901220 2.092912 4.838707 1.073773 16 H 4.275426 4.641158 2.100384 4.946189 1.074896 11 12 13 14 15 11 H 0.000000 12 H 2.412519 0.000000 13 H 3.040004 1.830888 0.000000 14 H 3.673713 3.914378 3.311256 0.000000 15 H 5.691158 5.601062 4.312255 2.405506 0.000000 16 H 5.443421 5.914382 4.487962 3.041710 1.823821 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 0.628334 -1.026754 0.344437 2 1 0 1.306668 -1.768607 -0.062889 3 1 0 0.332214 -1.368976 1.331030 4 6 0 -0.642287 -0.939130 -0.537291 5 1 0 -0.392466 -0.489343 -1.487891 6 1 0 -1.000738 -1.949794 -0.737021 7 6 0 -1.730864 -0.145428 0.143179 8 6 0 1.338758 0.310834 0.475045 9 6 0 -1.991086 1.127153 -0.080843 10 6 0 2.336820 0.708373 -0.292367 11 1 0 -2.267205 -0.667804 0.918941 12 1 0 -2.749348 1.652938 0.469564 13 1 0 -1.441685 1.691500 -0.811327 14 1 0 1.013978 0.944410 1.280560 15 1 0 2.818200 1.656382 -0.142233 16 1 0 2.742333 0.089001 -1.071686 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1011412 2.1705371 1.8076642 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 219.2689910008 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\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008512 0.000847 -0.002192 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=4723259. 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) = -231.689984535 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.003540626 0.002276591 -0.002158039 2 1 -0.001474966 -0.000562127 -0.001474760 3 1 0.001151035 -0.000776293 0.000195913 4 6 -0.004748050 -0.002107693 0.002986670 5 1 0.000403053 -0.000930421 -0.002042126 6 1 0.000745101 0.002018371 -0.002535805 7 6 0.003913563 0.004904486 -0.001485859 8 6 0.004468716 -0.003429720 -0.000301678 9 6 0.000897072 -0.001870447 0.002127884 10 6 0.002246730 0.001955961 0.005069097 11 1 -0.001899858 -0.000911082 -0.000016941 12 1 -0.000069321 -0.000771820 -0.000618341 13 1 -0.001770615 0.000121607 0.000213307 14 1 -0.004310790 0.000132206 0.000001978 15 1 -0.001167597 -0.000037364 -0.000080421 16 1 -0.001924700 -0.000012256 0.000119121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005069097 RMS 0.002190332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005352368 RMS 0.001429010 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.22D-03 DEPred=-7.39D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 4.0363D+00 1.1464D+00 Trust test= 1.65D+00 RLast= 3.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00145 0.00339 0.01270 0.01726 Eigenvalues --- 0.02688 0.02719 0.03378 0.03507 0.04143 Eigenvalues --- 0.04469 0.05379 0.05437 0.09100 0.09384 Eigenvalues --- 0.12730 0.12804 0.15622 0.15937 0.15984 Eigenvalues --- 0.16001 0.16029 0.16316 0.21859 0.21976 Eigenvalues --- 0.22171 0.24045 0.27955 0.28531 0.31643 Eigenvalues --- 0.36953 0.37087 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37306 0.37382 0.37764 Eigenvalues --- 0.56416 0.69711 RFO step: Lambda=-1.45790273D-03 EMin= 1.85068396D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14459731 RMS(Int)= 0.02632070 Iteration 2 RMS(Cart)= 0.04174029 RMS(Int)= 0.00084855 Iteration 3 RMS(Cart)= 0.00124970 RMS(Int)= 0.00037651 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00037651 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04963 -0.00018 0.00019 0.00021 0.00040 2.05003 R2 2.05118 0.00020 -0.00012 0.00251 0.00239 2.05356 R3 2.92731 0.00223 0.00885 0.00497 0.01382 2.94112 R4 2.87270 -0.00501 -0.00891 -0.01847 -0.02738 2.84531 R5 2.04262 0.00176 0.00210 0.00418 0.00628 2.04889 R6 2.06129 -0.00329 -0.00607 -0.00702 -0.01309 2.04820 R7 2.85217 0.00100 0.01244 -0.00688 0.00557 2.85774 R8 2.49083 -0.00212 -0.00586 -0.00070 -0.00656 2.48427 R9 2.03736 -0.00078 -0.00096 -0.00206 -0.00302 2.03434 R10 2.49493 -0.00535 0.00140 -0.01079 -0.00939 2.48554 R11 2.03157 -0.00042 -0.00074 -0.00106 -0.00181 2.02976 R12 2.03034 -0.00079 -0.00120 -0.00155 -0.00274 2.02760 R13 2.02997 0.00004 0.00079 0.00022 0.00101 2.03098 R14 2.02914 -0.00022 0.00016 -0.00054 -0.00038 2.02875 R15 2.03126 0.00013 -0.00027 -0.00093 -0.00121 2.03005 A1 1.87163 -0.00005 0.00436 0.00259 0.00704 1.87867 A2 1.91550 0.00008 0.00198 -0.01653 -0.01467 1.90084 A3 1.91965 0.00039 0.00290 -0.01122 -0.00850 1.91115 A4 1.88749 0.00121 0.00132 0.00950 0.01082 1.89831 A5 1.90373 0.00069 -0.00412 0.01576 0.01163 1.91536 A6 1.96326 -0.00220 -0.00601 0.00065 -0.00549 1.95776 A7 1.91192 -0.00068 -0.00727 0.00138 -0.00596 1.90596 A8 1.89796 -0.00058 -0.00599 -0.00900 -0.01500 1.88296 A9 1.94413 0.00047 -0.00255 0.01124 0.00869 1.95283 A10 1.87598 0.00050 0.00113 0.00787 0.00891 1.88490 A11 1.92236 0.00030 0.00798 0.00059 0.00856 1.93092 A12 1.91005 -0.00003 0.00673 -0.01236 -0.00562 1.90443 A13 2.18154 -0.00099 -0.00341 0.00067 -0.00396 2.17758 A14 2.01353 0.00061 0.00537 -0.00252 0.00163 2.01516 A15 2.08504 0.00050 -0.00031 0.00691 0.00538 2.09042 A16 2.17522 -0.00241 -0.00281 0.00117 -0.00264 2.17257 A17 2.02835 0.00038 -0.00471 -0.00797 -0.01367 2.01468 A18 2.07881 0.00210 0.00884 0.00869 0.01650 2.09532 A19 2.12320 0.00025 0.00037 0.00364 0.00390 2.12710 A20 2.11978 0.00072 0.00110 0.00626 0.00725 2.12703 A21 2.04005 -0.00094 -0.00111 -0.00979 -0.01101 2.02904 A22 2.12171 0.00044 0.00297 0.00239 0.00486 2.12657 A23 2.13307 -0.00066 -0.00114 -0.00142 -0.00306 2.13001 A24 2.02748 0.00032 -0.00165 0.00120 -0.00094 2.02653 D1 -1.22185 0.00088 0.08589 -0.04272 0.04308 -1.17877 D2 0.82376 0.00077 0.07966 -0.03765 0.04197 0.86573 D3 2.93016 0.00065 0.08249 -0.05189 0.03055 2.96070 D4 3.02491 0.00021 0.07885 -0.04215 0.03669 3.06159 D5 -1.21266 0.00010 0.07261 -0.03709 0.03557 -1.17709 D6 0.89373 -0.00002 0.07545 -0.05132 0.02415 0.91788 D7 0.92139 -0.00009 0.08688 -0.06866 0.01824 0.93963 D8 2.96700 -0.00020 0.08065 -0.06359 0.01712 2.98413 D9 -1.20979 -0.00032 0.08348 -0.07782 0.00570 -1.20409 D10 0.49792 -0.00040 -0.27075 0.05871 -0.21230 0.28561 D11 -2.59996 -0.00226 -0.30153 0.00737 -0.29383 -2.89378 D12 2.54605 0.00017 -0.26621 0.06465 -0.20189 2.34416 D13 -0.55182 -0.00169 -0.29700 0.01331 -0.28341 -0.83523 D14 -1.64299 0.00076 -0.27122 0.08767 -0.18386 -1.82685 D15 1.54232 -0.00111 -0.30200 0.03633 -0.26538 1.27694 D16 1.70774 0.00152 0.08415 0.21780 0.30194 2.00968 D17 -1.34889 -0.00012 0.06278 0.14762 0.21046 -1.13842 D18 -0.41740 0.00186 0.08959 0.20807 0.29760 -0.11979 D19 2.80917 0.00021 0.06822 0.13788 0.20613 3.01529 D20 -2.47617 0.00108 0.07949 0.20557 0.28502 -2.19115 D21 0.75040 -0.00056 0.05813 0.13539 0.19354 0.94394 D22 -3.08878 -0.00096 -0.00286 -0.04312 -0.04603 -3.13482 D23 0.03353 0.00053 0.01577 -0.03644 -0.02072 0.01281 D24 -0.03538 0.00074 0.01959 0.02928 0.04893 0.01355 D25 3.08694 0.00224 0.03822 0.03597 0.07424 -3.12201 D26 -3.11728 -0.00192 -0.01757 -0.03709 -0.05507 3.11083 D27 -0.02359 0.00066 -0.01296 0.01934 0.00596 -0.01763 D28 -0.02058 -0.00005 0.01361 0.01524 0.02926 0.00868 D29 3.07311 0.00253 0.01822 0.07166 0.09030 -3.11978 Item Value Threshold Converged? Maximum Force 0.005352 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.748999 0.001800 NO RMS Displacement 0.180921 0.001200 NO Predicted change in Energy=-2.722045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492349 0.218954 -0.193578 2 1 0 -0.185616 -0.819275 -0.123908 3 1 0 0.028894 0.769293 0.585106 4 6 0 -2.023854 0.311058 0.067792 5 1 0 -2.554288 -0.166357 -0.748459 6 1 0 -2.240343 -0.240056 0.975626 7 6 0 -2.481965 1.742379 0.236194 8 6 0 -0.112502 0.765735 -1.544059 9 6 0 -3.300362 2.368512 -0.580146 10 6 0 0.209709 0.026276 -2.582986 11 1 0 -2.094911 2.253464 1.100999 12 1 0 -3.590522 3.388855 -0.419059 13 1 0 -3.720579 1.885331 -1.443299 14 1 0 -0.151440 1.835162 -1.636303 15 1 0 0.447166 0.460657 -3.535605 16 1 0 0.239262 -1.046359 -2.531888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084831 0.000000 3 H 1.086699 1.752787 0.000000 4 C 1.556375 2.166454 2.165956 0.000000 5 H 2.169780 2.535148 3.053958 1.084228 0.000000 6 H 2.152489 2.401327 2.514105 1.083862 1.753984 7 C 2.542460 3.459042 2.715336 1.512252 2.148964 8 C 1.505674 2.129421 2.133858 2.541272 2.732049 9 C 3.557382 4.480154 3.872887 2.506474 2.647738 10 C 2.497856 2.630267 3.259076 3.478007 3.322992 11 H 2.895404 3.819363 2.641866 2.201251 3.080106 12 H 4.438219 5.421149 4.579369 3.487737 3.717770 13 H 3.841885 4.642376 4.406644 2.764165 2.460175 14 H 2.193127 3.055249 2.470477 2.955126 3.250850 15 H 3.479979 3.698421 4.153368 4.371817 4.143676 16 H 2.757529 2.455699 3.613377 3.704404 3.429132 6 7 8 9 10 6 H 0.000000 7 C 2.129599 0.000000 8 C 3.447917 3.120496 0.000000 9 C 3.216938 1.314620 3.696008 0.000000 10 C 4.328673 4.258861 1.315290 4.670978 0.000000 11 H 2.500902 1.076525 3.624861 2.071858 4.882969 12 H 4.115474 2.090248 4.499223 1.072959 5.516455 13 H 3.543948 2.091721 3.779136 1.074747 4.494679 14 H 3.936015 2.991020 1.074104 3.363873 2.073332 15 H 5.297632 4.944602 2.091065 5.139904 1.073571 16 H 4.370494 4.779583 2.093616 5.291463 1.074258 11 12 13 14 15 11 H 0.000000 12 H 2.415893 0.000000 13 H 3.041673 1.823888 0.000000 14 H 3.383028 3.965215 3.574706 0.000000 15 H 5.583404 5.881337 4.876221 2.419698 0.000000 16 H 5.434617 6.229158 5.045808 3.042676 1.822572 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 0.700538 -0.990499 0.281403 2 1 0 1.369383 -1.677009 -0.226740 3 1 0 0.484018 -1.406627 1.261643 4 6 0 -0.627194 -0.890524 -0.524473 5 1 0 -0.432974 -0.401710 -1.472571 6 1 0 -0.967931 -1.898493 -0.731003 7 6 0 -1.699808 -0.153156 0.245393 8 6 0 1.374513 0.347197 0.434317 9 6 0 -2.222193 0.998708 -0.113144 10 6 0 2.439114 0.725871 -0.238898 11 1 0 -2.040899 -0.638267 1.143853 12 1 0 -2.978357 1.484764 0.472695 13 1 0 -1.919665 1.503655 -1.012357 14 1 0 0.905672 1.023727 1.124385 15 1 0 2.869401 1.701754 -0.116174 16 1 0 2.921525 0.082622 -0.951317 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6473915 1.9922460 1.7114845 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 218.0895904747 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.000797 -0.004596 -0.018530 Ang= 2.19 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) = -231.692067234 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.000162424 -0.002440025 0.001258495 2 1 -0.000333805 0.000039002 0.000337597 3 1 -0.000160690 -0.000731257 0.000157838 4 6 0.001863466 0.002519652 -0.000404998 5 1 0.000509982 0.000918103 0.000266594 6 1 -0.001170017 -0.000831581 0.001620498 7 6 0.000222556 -0.003690268 0.000177825 8 6 -0.002107024 0.002029305 0.000075782 9 6 -0.001603338 0.001068740 -0.001541880 10 6 -0.000025933 -0.000064245 -0.001591236 11 1 0.001160821 0.000314200 -0.000256039 12 1 -0.000286966 0.000383161 0.000256877 13 1 0.000703661 0.000138986 -0.000072636 14 1 0.000072099 0.000721200 -0.001062890 15 1 0.000171601 0.000133697 0.000163130 16 1 0.000821164 -0.000508670 0.000615042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690268 RMS 0.001122486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002709956 RMS 0.000833634 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.08D-03 DEPred=-2.72D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-01 DXNew= 4.0363D+00 2.6429D+00 Trust test= 7.65D-01 RLast= 8.81D-01 DXMaxT set to 2.64D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00223 0.00337 0.01282 0.01734 Eigenvalues --- 0.02696 0.02738 0.03426 0.03703 0.04309 Eigenvalues --- 0.04446 0.05364 0.05443 0.09081 0.09426 Eigenvalues --- 0.12762 0.12772 0.15729 0.15925 0.15990 Eigenvalues --- 0.16001 0.16046 0.16334 0.21630 0.22049 Eigenvalues --- 0.22132 0.23786 0.28250 0.28627 0.31817 Eigenvalues --- 0.36951 0.37195 0.37228 0.37230 0.37230 Eigenvalues --- 0.37234 0.37279 0.37368 0.37379 0.37937 Eigenvalues --- 0.56073 0.70145 RFO step: Lambda=-1.59549663D-03 EMin= 1.83876949D-04 Quartic linear search produced a step of 0.11100. Iteration 1 RMS(Cart)= 0.10025453 RMS(Int)= 0.04531228 Iteration 2 RMS(Cart)= 0.07766593 RMS(Int)= 0.00350770 Iteration 3 RMS(Cart)= 0.00522429 RMS(Int)= 0.00008958 Iteration 4 RMS(Cart)= 0.00000993 RMS(Int)= 0.00008911 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 -0.00011 0.00004 -0.00152 -0.00148 2.04855 R2 2.05356 -0.00033 0.00027 -0.00034 -0.00007 2.05349 R3 2.94112 -0.00132 0.00153 -0.00321 -0.00168 2.93945 R4 2.84531 0.00218 -0.00304 0.00487 0.00184 2.84715 R5 2.04889 -0.00085 0.00070 -0.00295 -0.00225 2.04664 R6 2.04820 0.00201 -0.00145 0.00572 0.00427 2.05247 R7 2.85774 -0.00191 0.00062 -0.00445 -0.00384 2.85391 R8 2.48427 0.00234 -0.00073 0.00362 0.00289 2.48717 R9 2.03434 0.00036 -0.00033 0.00097 0.00063 2.03497 R10 2.48554 0.00113 -0.00104 0.00373 0.00269 2.48823 R11 2.02976 0.00081 -0.00020 0.00135 0.00115 2.03091 R12 2.02760 0.00048 -0.00030 0.00131 0.00100 2.02860 R13 2.03098 -0.00028 0.00011 -0.00094 -0.00083 2.03015 R14 2.02875 -0.00005 -0.00004 0.00001 -0.00003 2.02873 R15 2.03005 0.00056 -0.00013 0.00159 0.00146 2.03151 A1 1.87867 -0.00051 0.00078 0.00264 0.00341 1.88208 A2 1.90084 0.00095 -0.00163 0.01119 0.00965 1.91049 A3 1.91115 0.00118 -0.00094 0.01541 0.01450 1.92565 A4 1.89831 0.00015 0.00120 -0.00619 -0.00511 1.89320 A5 1.91536 0.00102 0.00129 -0.00037 0.00070 1.91606 A6 1.95776 -0.00271 -0.00061 -0.02179 -0.02247 1.93529 A7 1.90596 -0.00004 -0.00066 -0.00849 -0.00922 1.89674 A8 1.88296 0.00096 -0.00167 0.01386 0.01220 1.89516 A9 1.95283 -0.00064 0.00097 -0.00527 -0.00436 1.94846 A10 1.88490 -0.00004 0.00099 0.00242 0.00344 1.88834 A11 1.93092 -0.00027 0.00095 -0.00703 -0.00616 1.92476 A12 1.90443 0.00008 -0.00062 0.00535 0.00472 1.90916 A13 2.17758 0.00074 -0.00044 0.00146 0.00074 2.17833 A14 2.01516 -0.00064 0.00018 0.00016 0.00007 2.01523 A15 2.09042 -0.00010 0.00060 -0.00138 -0.00106 2.08936 A16 2.17257 -0.00055 -0.00029 -0.00636 -0.00676 2.16581 A17 2.01468 0.00126 -0.00152 0.00846 0.00684 2.02152 A18 2.09532 -0.00070 0.00183 -0.00173 -0.00001 2.09531 A19 2.12710 0.00006 0.00043 -0.00116 -0.00075 2.12636 A20 2.12703 -0.00024 0.00080 -0.00362 -0.00283 2.12420 A21 2.02904 0.00018 -0.00122 0.00483 0.00359 2.03263 A22 2.12657 0.00003 0.00054 0.00069 0.00101 2.12758 A23 2.13001 -0.00036 -0.00034 -0.00383 -0.00439 2.12562 A24 2.02653 0.00035 -0.00010 0.00358 0.00326 2.02979 D1 -1.17877 -0.00041 0.00478 0.02332 0.02813 -1.15064 D2 0.86573 0.00005 0.00466 0.02932 0.03396 0.89969 D3 2.96070 0.00039 0.00339 0.04176 0.04514 3.00584 D4 3.06159 -0.00041 0.00407 0.01739 0.02154 3.08314 D5 -1.17709 0.00005 0.00395 0.02339 0.02738 -1.14971 D6 0.91788 0.00039 0.00268 0.03583 0.03855 0.95643 D7 0.93963 -0.00003 0.00202 0.03626 0.03825 0.97788 D8 2.98413 0.00043 0.00190 0.04226 0.04409 3.02822 D9 -1.20409 0.00077 0.00063 0.05470 0.05527 -1.14882 D10 0.28561 -0.00087 -0.02357 -0.32824 -0.35188 -0.06627 D11 -2.89378 -0.00059 -0.03262 -0.31697 -0.34960 3.03981 D12 2.34416 -0.00019 -0.02241 -0.31609 -0.33854 2.00562 D13 -0.83523 0.00009 -0.03146 -0.30483 -0.33625 -1.17149 D14 -1.82685 -0.00110 -0.02041 -0.33866 -0.35906 -2.18591 D15 1.27694 -0.00082 -0.02946 -0.32739 -0.35677 0.92016 D16 2.00968 -0.00069 0.03352 -0.07114 -0.03761 1.97206 D17 -1.13842 -0.00024 0.02336 -0.02943 -0.00604 -1.14447 D18 -0.11979 -0.00001 0.03303 -0.05161 -0.01860 -0.13839 D19 3.01529 0.00045 0.02288 -0.00989 0.01297 3.02826 D20 -2.19115 0.00015 0.03164 -0.05366 -0.02202 -2.21317 D21 0.94394 0.00061 0.02148 -0.01195 0.00955 0.95349 D22 -3.13482 0.00003 -0.00511 0.01977 0.01465 -3.12017 D23 0.01281 -0.00031 -0.00230 0.01135 0.00904 0.02185 D24 0.01355 -0.00045 0.00543 -0.02362 -0.01818 -0.00463 D25 -3.12201 -0.00078 0.00824 -0.03204 -0.02379 3.13738 D26 3.11083 0.00035 -0.00611 0.00780 0.00164 3.11248 D27 -0.01763 -0.00064 0.00066 -0.03362 -0.03300 -0.05063 D28 0.00868 0.00002 0.00325 -0.00415 -0.00086 0.00782 D29 -3.11978 -0.00097 0.01002 -0.04557 -0.03550 3.12790 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.831956 0.001800 NO RMS Displacement 0.172629 0.001200 NO Predicted change in Energy=-1.362725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554239 0.154257 -0.238054 2 1 0 -0.282332 -0.894477 -0.200842 3 1 0 0.028207 0.676075 0.516464 4 6 0 -2.062606 0.311198 0.107978 5 1 0 -2.648242 -0.156818 -0.673661 6 1 0 -2.260363 -0.211740 1.039151 7 6 0 -2.451947 1.762862 0.255811 8 6 0 -0.253310 0.725089 -1.599514 9 6 0 -3.261075 2.410118 -0.555747 10 6 0 0.331984 0.052923 -2.568718 11 1 0 -1.998757 2.281797 1.083430 12 1 0 -3.490464 3.449500 -0.416293 13 1 0 -3.727426 1.925159 -1.393283 14 1 0 -0.578730 1.735762 -1.765774 15 1 0 0.506086 0.486714 -3.535172 16 1 0 0.679515 -0.954792 -2.429350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084048 0.000000 3 H 1.086662 1.754308 0.000000 4 C 1.555487 2.172187 2.161364 0.000000 5 H 2.161335 2.522940 3.045240 1.083036 0.000000 6 H 2.162421 2.432349 2.509775 1.086119 1.757041 7 C 2.536298 3.460811 2.720332 1.510222 2.141874 8 C 1.506645 2.140121 2.135185 2.521981 2.714897 9 C 3.537909 4.463094 3.869873 2.506456 2.641709 10 C 2.495526 2.623316 3.162111 3.600759 3.537934 11 H 2.891259 3.831995 2.647334 2.199737 3.075068 12 H 4.417218 5.404504 4.576349 3.487489 3.712291 13 H 3.813105 4.608789 4.394556 2.762297 2.452983 14 H 2.199020 3.074902 2.588421 2.782485 3.009560 15 H 3.479340 3.694191 4.084114 4.461114 4.307223 16 H 2.748439 2.427969 3.429541 3.944616 3.846189 6 7 8 9 10 6 H 0.000000 7 C 2.132927 0.000000 8 C 3.445063 3.058301 0.000000 9 C 3.227888 1.316151 3.602142 0.000000 10 C 4.450508 4.318810 1.316712 4.745365 0.000000 11 H 2.507613 1.076860 3.559229 2.072875 4.872208 12 H 4.127486 2.091647 4.393359 1.073491 5.548042 13 H 3.554624 2.091100 3.681329 1.074307 4.622307 14 H 3.806345 2.756172 1.074710 3.018923 2.075106 15 H 5.391244 4.974944 2.092912 5.173776 1.073555 16 H 4.607115 4.939816 2.093033 5.510104 1.075030 11 12 13 14 15 11 H 0.000000 12 H 2.416172 0.000000 13 H 3.041314 1.826000 0.000000 14 H 3.229953 3.638158 3.176304 0.000000 15 H 5.552301 5.871791 4.957765 2.422337 0.000000 16 H 5.476155 6.390533 5.365508 3.043450 1.825064 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 0.700391 -0.968681 0.255930 2 1 0 1.363707 -1.665960 -0.243043 3 1 0 0.544691 -1.325383 1.270501 4 6 0 -0.672621 -0.946181 -0.474736 5 1 0 -0.530869 -0.535294 -1.466727 6 1 0 -1.026452 -1.967822 -0.578215 7 6 0 -1.695188 -0.136157 0.286178 8 6 0 1.314540 0.406745 0.287608 9 6 0 -2.213897 0.999933 -0.129145 10 6 0 2.521028 0.686777 -0.159271 11 1 0 -1.981757 -0.534965 1.244540 12 1 0 -2.924763 1.546902 0.460666 13 1 0 -1.947964 1.428765 -1.077575 14 1 0 0.689395 1.189755 0.676311 15 1 0 2.914222 1.685611 -0.143437 16 1 0 3.174271 -0.076221 -0.542412 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8720896 1.9847814 1.6821998 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 218.2846278432 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= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.024942 0.000636 0.002454 Ang= 2.87 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=4722984. 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) = -231.692357155 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 -0.001711638 0.003735892 0.001849462 2 1 0.000333930 0.000305028 -0.000393330 3 1 0.000437297 -0.000181318 0.000542568 4 6 0.000798915 -0.000347571 0.000225689 5 1 -0.000983610 -0.000194493 0.000206854 6 1 -0.000418274 -0.000145712 -0.000085519 7 6 0.000954704 -0.000916319 -0.000176336 8 6 0.000678987 -0.003211399 -0.002784907 9 6 -0.000582084 0.000470428 0.000178585 10 6 0.001693611 0.001023515 0.000381301 11 1 -0.000013950 -0.000081014 0.000283025 12 1 -0.000343767 -0.000100279 0.000092000 13 1 -0.000185509 0.000080439 -0.000112616 14 1 0.000291738 -0.000218519 0.000411705 15 1 0.000346873 0.000173009 0.000170278 16 1 -0.001297224 -0.000391687 -0.000788758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735892 RMS 0.001035101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004547918 RMS 0.000912696 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -2.90D-04 DEPred=-1.36D-03 R= 2.13D-01 Trust test= 2.13D-01 RLast= 8.66D-01 DXMaxT set to 2.64D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00199 0.00365 0.01332 0.01697 Eigenvalues --- 0.02692 0.02820 0.03395 0.03534 0.04231 Eigenvalues --- 0.04582 0.05437 0.05498 0.08980 0.09132 Eigenvalues --- 0.12583 0.12730 0.15441 0.15913 0.15963 Eigenvalues --- 0.16000 0.16008 0.16295 0.21594 0.21907 Eigenvalues --- 0.22138 0.23941 0.27198 0.28621 0.31387 Eigenvalues --- 0.36751 0.36952 0.37208 0.37229 0.37230 Eigenvalues --- 0.37233 0.37235 0.37292 0.37371 0.37652 Eigenvalues --- 0.55947 0.68988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.54974713D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59096 0.40904 Iteration 1 RMS(Cart)= 0.07091524 RMS(Int)= 0.00215895 Iteration 2 RMS(Cart)= 0.00275190 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00002399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04855 -0.00022 0.00061 -0.00045 0.00015 2.04871 R2 2.05349 0.00052 0.00003 -0.00018 -0.00015 2.05334 R3 2.93945 0.00076 0.00069 -0.00042 0.00026 2.93971 R4 2.84715 0.00171 -0.00075 0.00766 0.00691 2.85406 R5 2.04664 0.00047 0.00092 -0.00021 0.00072 2.04736 R6 2.05247 0.00007 -0.00174 0.00242 0.00068 2.05315 R7 2.85391 -0.00046 0.00157 -0.00336 -0.00179 2.85212 R8 2.48717 0.00081 -0.00118 0.00059 -0.00060 2.48657 R9 2.03497 0.00017 -0.00026 0.00057 0.00032 2.03529 R10 2.48823 0.00009 -0.00110 0.00112 0.00002 2.48824 R11 2.03091 -0.00036 -0.00047 0.00075 0.00028 2.03119 R12 2.02860 -0.00001 -0.00041 0.00037 -0.00004 2.02857 R13 2.03015 0.00013 0.00034 -0.00040 -0.00006 2.03009 R14 2.02873 -0.00003 0.00001 -0.00023 -0.00022 2.02851 R15 2.03151 -0.00015 -0.00060 0.00087 0.00028 2.03179 A1 1.88208 0.00043 -0.00140 -0.00429 -0.00568 1.87641 A2 1.91049 -0.00126 -0.00395 -0.00028 -0.00423 1.90626 A3 1.92565 -0.00215 -0.00593 -0.00310 -0.00904 1.91661 A4 1.89320 -0.00088 0.00209 -0.00026 0.00181 1.89500 A5 1.91606 -0.00079 -0.00028 0.00402 0.00375 1.91981 A6 1.93529 0.00455 0.00919 0.00372 0.01290 1.94820 A7 1.89674 0.00058 0.00377 0.00215 0.00594 1.90268 A8 1.89516 -0.00051 -0.00499 0.00390 -0.00109 1.89407 A9 1.94846 0.00124 0.00178 0.00110 0.00290 1.95137 A10 1.88834 -0.00019 -0.00141 -0.00260 -0.00403 1.88431 A11 1.92476 -0.00047 0.00252 -0.00309 -0.00055 1.92421 A12 1.90916 -0.00069 -0.00193 -0.00146 -0.00339 1.90576 A13 2.17833 0.00072 -0.00030 0.00322 0.00290 2.18123 A14 2.01523 -0.00050 -0.00003 -0.00204 -0.00208 2.01315 A15 2.08936 -0.00021 0.00043 -0.00097 -0.00055 2.08881 A16 2.16581 0.00190 0.00277 0.00208 0.00474 2.17055 A17 2.02152 -0.00119 -0.00280 0.00214 -0.00076 2.02076 A18 2.09531 -0.00069 0.00000 -0.00338 -0.00348 2.09183 A19 2.12636 0.00006 0.00031 0.00020 0.00049 2.12684 A20 2.12420 0.00016 0.00116 -0.00044 0.00070 2.12491 A21 2.03263 -0.00021 -0.00147 0.00024 -0.00124 2.03139 A22 2.12758 -0.00029 -0.00041 -0.00060 -0.00099 2.12659 A23 2.12562 0.00050 0.00179 0.00020 0.00201 2.12764 A24 2.02979 -0.00019 -0.00133 0.00048 -0.00084 2.02896 D1 -1.15064 0.00001 -0.01150 -0.01008 -0.02159 -1.17223 D2 0.89969 -0.00018 -0.01389 -0.00982 -0.02371 0.87598 D3 3.00584 -0.00060 -0.01846 -0.00838 -0.02684 2.97900 D4 3.08314 0.00070 -0.00881 -0.00464 -0.01346 3.06968 D5 -1.14971 0.00052 -0.01120 -0.00438 -0.01558 -1.16530 D6 0.95643 0.00010 -0.01577 -0.00293 -0.01871 0.93772 D7 0.97788 -0.00055 -0.01565 -0.01172 -0.02737 0.95052 D8 3.02822 -0.00074 -0.01804 -0.01147 -0.02949 2.99873 D9 -1.14882 -0.00116 -0.02261 -0.01002 -0.03262 -1.18144 D10 -0.06627 0.00043 0.14393 -0.05866 0.08527 0.01900 D11 3.03981 0.00101 0.14300 -0.03116 0.11185 -3.13153 D12 2.00562 -0.00085 0.13848 -0.06335 0.07510 2.08072 D13 -1.17149 -0.00027 0.13754 -0.03585 0.10168 -1.06981 D14 -2.18591 0.00043 0.14687 -0.05871 0.08816 -2.09775 D15 0.92016 0.00100 0.14594 -0.03121 0.11475 1.03491 D16 1.97206 0.00101 0.01539 0.07917 0.09455 2.06661 D17 -1.14447 0.00049 0.00247 0.06898 0.07145 -1.07302 D18 -0.13839 -0.00023 0.00761 0.07782 0.08544 -0.05296 D19 3.02826 -0.00075 -0.00531 0.06763 0.06234 3.09060 D20 -2.21317 0.00071 0.00901 0.08378 0.09278 -2.12039 D21 0.95349 0.00019 -0.00391 0.07359 0.06968 1.02317 D22 -3.12017 -0.00057 -0.00599 -0.01827 -0.02427 3.13875 D23 0.02185 -0.00022 -0.00370 -0.01054 -0.01424 0.00761 D24 -0.00463 -0.00003 0.00744 -0.00769 -0.00025 -0.00488 D25 3.13738 0.00032 0.00973 0.00004 0.00978 -3.13603 D26 3.11248 0.00065 -0.00067 0.02226 0.02158 3.13406 D27 -0.05063 0.00161 0.01350 0.02703 0.04051 -0.01012 D28 0.00782 0.00006 0.00035 -0.00644 -0.00608 0.00174 D29 3.12790 0.00102 0.01452 -0.00168 0.01285 3.14075 Item Value Threshold Converged? Maximum Force 0.004548 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.305058 0.001800 NO RMS Displacement 0.070642 0.001200 NO Predicted change in Energy=-3.296529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539283 0.176645 -0.235441 2 1 0 -0.265149 -0.870884 -0.181853 3 1 0 0.023903 0.701603 0.531307 4 6 0 -2.056393 0.325500 0.074711 5 1 0 -2.626686 -0.132830 -0.724344 6 1 0 -2.275210 -0.211751 0.993360 7 6 0 -2.455855 1.771705 0.238538 8 6 0 -0.193238 0.727300 -1.598542 9 6 0 -3.324501 2.404903 -0.520368 10 6 0 0.340097 0.019666 -2.572484 11 1 0 -1.972506 2.294838 1.046431 12 1 0 -3.573902 3.436128 -0.356921 13 1 0 -3.829595 1.914281 -1.331688 14 1 0 -0.417301 1.767085 -1.753360 15 1 0 0.563769 0.451486 -3.529446 16 1 0 0.578150 -1.022050 -2.453475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084129 0.000000 3 H 1.086583 1.750674 0.000000 4 C 1.555626 2.169266 2.162768 0.000000 5 H 2.166114 2.532957 3.049354 1.083415 0.000000 6 H 2.162000 2.419902 2.516670 1.086479 1.755070 7 C 2.538133 3.458207 2.716622 1.509277 2.140929 8 C 1.510302 2.136906 2.141043 2.536250 2.725017 9 C 3.578233 4.494997 3.901161 2.507216 2.639818 10 C 2.501943 2.621929 3.193514 3.583900 3.498667 11 H 2.860781 3.800729 2.605648 2.197628 3.075251 12 H 4.455098 5.434045 4.605516 3.487857 3.710752 13 H 3.879084 4.667391 4.448684 2.765218 2.450821 14 H 2.201921 3.074355 2.559221 2.847215 3.090296 15 H 3.484642 3.693527 4.104111 4.457698 4.288243 16 H 2.757753 2.427812 3.491001 3.892099 3.748544 6 7 8 9 10 6 H 0.000000 7 C 2.129902 0.000000 8 C 3.454618 3.095978 0.000000 9 C 3.199884 1.315835 3.712360 0.000000 10 C 4.428163 4.334608 1.316721 4.830094 0.000000 11 H 2.525358 1.077027 3.552303 2.072405 4.860153 12 H 4.100839 2.091628 4.506469 1.073472 5.648037 13 H 3.513114 2.091196 3.834480 1.074277 4.745047 14 H 3.861617 2.850155 1.074860 3.221629 2.073183 15 H 5.381028 5.005878 2.092253 5.290466 1.073441 16 H 4.547409 4.925159 2.094320 5.541805 1.075176 11 12 13 14 15 11 H 0.000000 12 H 2.415866 0.000000 13 H 3.041226 1.825258 0.000000 14 H 3.245923 3.834042 3.441399 0.000000 15 H 5.547008 6.007772 5.125580 2.418219 0.000000 16 H 5.454992 6.442859 5.413748 3.043084 1.824617 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 0.706149 -0.959660 0.263149 2 1 0 1.364304 -1.658800 -0.240210 3 1 0 0.537488 -1.335409 1.268648 4 6 0 -0.657818 -0.912071 -0.483377 5 1 0 -0.509681 -0.470283 -1.461471 6 1 0 -1.009276 -1.930282 -0.625362 7 6 0 -1.693456 -0.133053 0.290251 8 6 0 1.355669 0.402528 0.323014 9 6 0 -2.285590 0.962658 -0.134268 10 6 0 2.536292 0.685995 -0.186426 11 1 0 -1.941108 -0.531743 1.259633 12 1 0 -3.018935 1.476257 0.457985 13 1 0 -2.067590 1.386248 -1.097138 14 1 0 0.786309 1.170764 0.813898 15 1 0 2.957144 1.671677 -0.126496 16 1 0 3.133871 -0.056815 -0.683553 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0155859 1.9248980 1.6583827 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5771514652 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= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003972 -0.001727 -0.003097 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=4722969. 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) = -231.692638632 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.001785826 0.000334637 -0.000521723 2 1 0.000143769 -0.000097454 -0.000278805 3 1 0.000384105 0.000399618 -0.000160494 4 6 0.001354682 0.000234046 -0.000665825 5 1 -0.000284337 -0.000142303 0.000109748 6 1 0.000036268 0.000043216 0.000164072 7 6 0.000196634 -0.000622424 0.000515444 8 6 0.001299846 -0.000851750 0.000728594 9 6 -0.000825077 0.000326714 -0.000056617 10 6 -0.000179559 -0.000136625 0.000410754 11 1 0.000171170 0.000048663 0.000104044 12 1 0.000141261 0.000041145 -0.000145769 13 1 0.000102018 0.000089588 -0.000307093 14 1 -0.000558629 0.000012576 0.000210900 15 1 -0.000061460 0.000082958 0.000006513 16 1 -0.000134866 0.000237395 -0.000113744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785826 RMS 0.000495643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277135 RMS 0.000289702 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.81D-04 DEPred=-3.30D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 4.4448D+00 9.6883D-01 Trust test= 8.54D-01 RLast= 3.23D-01 DXMaxT set to 2.64D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00203 0.00369 0.01416 0.01721 Eigenvalues --- 0.02656 0.02780 0.03355 0.03558 0.04069 Eigenvalues --- 0.04577 0.05422 0.05499 0.08940 0.09219 Eigenvalues --- 0.12674 0.12756 0.15382 0.15938 0.15942 Eigenvalues --- 0.15991 0.16001 0.16297 0.21205 0.21679 Eigenvalues --- 0.22079 0.23270 0.27301 0.29531 0.31500 Eigenvalues --- 0.36749 0.36956 0.37206 0.37224 0.37230 Eigenvalues --- 0.37230 0.37236 0.37306 0.37376 0.37605 Eigenvalues --- 0.56014 0.68679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.41629011D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.70625 0.16572 0.12802 Iteration 1 RMS(Cart)= 0.01625337 RMS(Int)= 0.00014209 Iteration 2 RMS(Cart)= 0.00019485 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04871 0.00012 0.00014 0.00017 0.00031 2.04902 R2 2.05334 0.00028 0.00005 0.00072 0.00077 2.05411 R3 2.93971 -0.00092 0.00014 -0.00120 -0.00106 2.93865 R4 2.85406 -0.00128 -0.00227 -0.00186 -0.00413 2.84993 R5 2.04736 0.00013 0.00008 0.00060 0.00068 2.04804 R6 2.05315 0.00011 -0.00075 0.00006 -0.00068 2.05247 R7 2.85212 -0.00004 0.00102 0.00066 0.00168 2.85380 R8 2.48657 0.00090 -0.00020 0.00054 0.00035 2.48691 R9 2.03529 0.00018 -0.00017 0.00044 0.00027 2.03556 R10 2.48824 -0.00048 -0.00035 -0.00018 -0.00053 2.48771 R11 2.03119 0.00010 -0.00023 0.00002 -0.00022 2.03098 R12 2.02857 -0.00002 -0.00012 -0.00009 -0.00021 2.02836 R13 2.03009 0.00014 0.00012 0.00038 0.00051 2.03060 R14 2.02851 0.00001 0.00007 0.00004 0.00011 2.02862 R15 2.03179 -0.00027 -0.00027 -0.00052 -0.00079 2.03100 A1 1.87641 0.00012 0.00123 -0.00019 0.00103 1.87744 A2 1.90626 0.00008 0.00001 0.00036 0.00036 1.90662 A3 1.91661 -0.00024 0.00080 -0.00440 -0.00361 1.91300 A4 1.89500 0.00014 0.00012 0.00176 0.00190 1.89690 A5 1.91981 -0.00046 -0.00119 -0.00291 -0.00409 1.91572 A6 1.94820 0.00035 -0.00091 0.00527 0.00436 1.95256 A7 1.90268 0.00014 -0.00056 0.00356 0.00299 1.90567 A8 1.89407 -0.00007 -0.00124 -0.00232 -0.00357 1.89051 A9 1.95137 0.00014 -0.00029 0.00140 0.00111 1.95247 A10 1.88431 -0.00003 0.00074 -0.00224 -0.00149 1.88282 A11 1.92421 -0.00006 0.00095 0.00187 0.00282 1.92703 A12 1.90576 -0.00012 0.00039 -0.00247 -0.00207 1.90369 A13 2.18123 0.00019 -0.00095 0.00115 0.00022 2.18144 A14 2.01315 -0.00016 0.00060 -0.00068 -0.00007 2.01308 A15 2.08881 -0.00002 0.00030 -0.00047 -0.00016 2.08865 A16 2.17055 0.00042 -0.00053 0.00291 0.00240 2.17295 A17 2.02076 -0.00061 -0.00065 -0.00380 -0.00444 2.01632 A18 2.09183 0.00019 0.00102 0.00086 0.00189 2.09372 A19 2.12684 -0.00003 -0.00005 -0.00012 -0.00018 2.12666 A20 2.12491 0.00011 0.00016 0.00055 0.00069 2.12560 A21 2.03139 -0.00008 -0.00010 -0.00036 -0.00047 2.03092 A22 2.12659 -0.00017 0.00016 -0.00088 -0.00071 2.12588 A23 2.12764 0.00014 -0.00003 0.00129 0.00126 2.12890 A24 2.02896 0.00003 -0.00017 -0.00039 -0.00056 2.02840 D1 -1.17223 0.00014 0.00274 -0.00206 0.00068 -1.17155 D2 0.87598 0.00014 0.00262 -0.00407 -0.00145 0.87453 D3 2.97900 0.00003 0.00211 -0.00780 -0.00569 2.97331 D4 3.06968 -0.00013 0.00120 -0.00302 -0.00183 3.06785 D5 -1.16530 -0.00013 0.00107 -0.00503 -0.00396 -1.16926 D6 0.93772 -0.00024 0.00056 -0.00876 -0.00820 0.92952 D7 0.95052 0.00013 0.00314 -0.00392 -0.00077 0.94975 D8 2.99873 0.00012 0.00302 -0.00592 -0.00290 2.99583 D9 -1.18144 0.00001 0.00251 -0.00965 -0.00714 -1.18858 D10 0.01900 0.00024 0.02000 -0.02829 -0.00829 0.01071 D11 -3.13153 -0.00001 0.01190 -0.03252 -0.02062 3.13104 D12 2.08072 -0.00003 0.02128 -0.03294 -0.01165 2.06907 D13 -1.06981 -0.00028 0.01318 -0.03717 -0.02398 -1.09379 D14 -2.09775 0.00007 0.02007 -0.02922 -0.00916 -2.10691 D15 1.03491 -0.00018 0.01197 -0.03346 -0.02149 1.01342 D16 2.06661 -0.00001 -0.02296 -0.00464 -0.02760 2.03901 D17 -1.07302 0.00009 -0.02021 -0.00457 -0.02478 -1.09780 D18 -0.05296 -0.00024 -0.02272 -0.01142 -0.03414 -0.08709 D19 3.09060 -0.00014 -0.01997 -0.01134 -0.03132 3.05928 D20 -2.12039 -0.00010 -0.02443 -0.00829 -0.03273 -2.15311 D21 1.02317 0.00001 -0.02169 -0.00822 -0.02991 0.99326 D22 3.13875 0.00023 0.00525 0.00236 0.00761 -3.13682 D23 0.00761 -0.00020 0.00303 -0.00459 -0.00156 0.00604 D24 -0.00488 0.00012 0.00240 0.00228 0.00468 -0.00020 D25 -3.13603 -0.00030 0.00017 -0.00467 -0.00449 -3.14052 D26 3.13406 -0.00016 -0.00655 -0.00010 -0.00665 3.12740 D27 -0.01012 -0.00004 -0.00768 0.00870 0.00102 -0.00910 D28 0.00174 0.00010 0.00190 0.00432 0.00622 0.00796 D29 3.14075 0.00022 0.00077 0.01312 0.01389 -3.12854 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.055481 0.001800 NO RMS Displacement 0.016287 0.001200 NO Predicted change in Energy=-3.027147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542009 0.179862 -0.238837 2 1 0 -0.263037 -0.866505 -0.184207 3 1 0 0.024649 0.710666 0.521882 4 6 0 -2.057640 0.323372 0.078174 5 1 0 -2.632872 -0.139066 -0.715444 6 1 0 -2.266370 -0.214652 0.998290 7 6 0 -2.462288 1.768284 0.248743 8 6 0 -0.199252 0.724446 -1.602789 9 6 0 -3.314574 2.409310 -0.522359 10 6 0 0.343797 0.018905 -2.572492 11 1 0 -1.995347 2.283812 1.071233 12 1 0 -3.563044 3.440376 -0.357233 13 1 0 -3.800577 1.928193 -1.351198 14 1 0 -0.446660 1.757753 -1.764487 15 1 0 0.558324 0.448197 -3.532746 16 1 0 0.593201 -1.019328 -2.450105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.086990 1.751797 0.000000 4 C 1.555066 2.169159 2.163978 0.000000 5 H 2.168081 2.535251 3.052120 1.083776 0.000000 6 H 2.158598 2.415897 2.516336 1.086118 1.754116 7 C 2.539348 3.459228 2.716250 1.510166 2.144000 8 C 1.508118 2.132502 2.136480 2.537736 2.730483 9 C 3.569025 4.489675 3.889247 2.508318 2.645037 10 C 2.501301 2.618416 3.186775 3.589656 3.511999 11 H 2.873166 3.808087 2.618580 2.198493 3.077173 12 H 4.446530 5.428555 4.593006 3.488772 3.715635 13 H 3.861642 4.656865 4.429803 2.767017 2.457901 14 H 2.196916 3.068832 2.558516 2.836918 3.078625 15 H 3.483185 3.689958 4.098012 4.460672 4.297185 16 H 2.759794 2.427095 3.485518 3.901538 3.767155 6 7 8 9 10 6 H 0.000000 7 C 2.128905 0.000000 8 C 3.452607 3.104689 0.000000 9 C 3.208781 1.316018 3.702881 0.000000 10 C 4.429222 4.346700 1.316440 4.827086 0.000000 11 H 2.514179 1.077170 3.578823 2.072594 4.886526 12 H 4.108289 2.091594 4.499198 1.073360 5.645993 13 H 3.530675 2.091985 3.805502 1.074545 4.723640 14 H 3.851579 2.848852 1.074747 3.192544 2.073954 15 H 5.380386 5.016610 2.091643 5.282777 1.073500 16 H 4.551492 4.938681 2.094439 5.544589 1.074760 11 12 13 14 15 11 H 0.000000 12 H 2.415746 0.000000 13 H 3.041956 1.825127 0.000000 14 H 3.273603 3.810962 3.383581 0.000000 15 H 5.575603 6.001891 5.094071 2.419023 0.000000 16 H 5.478243 6.445421 5.403773 3.043610 1.823995 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 0.702025 -0.955424 0.265023 2 1 0 1.362325 -1.657426 -0.231857 3 1 0 0.533411 -1.321701 1.274457 4 6 0 -0.660054 -0.914751 -0.484188 5 1 0 -0.513499 -0.480654 -1.466355 6 1 0 -1.006091 -1.935403 -0.619018 7 6 0 -1.702051 -0.137918 0.284820 8 6 0 1.354978 0.402985 0.317885 9 6 0 -2.276459 0.970565 -0.131382 10 6 0 2.541613 0.679822 -0.180385 11 1 0 -1.968276 -0.548642 1.244364 12 1 0 -3.009878 1.484951 0.459894 13 1 0 -2.037304 1.409340 -1.082659 14 1 0 0.774777 1.177888 0.784760 15 1 0 2.960204 1.667050 -0.129734 16 1 0 3.144016 -0.067081 -0.664487 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0205284 1.9257672 1.6569591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5874926021 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000284 0.000708 0.001006 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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=4722955. 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) = -231.692651792 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000532169 -0.000319012 -0.000025320 2 1 0.000030083 -0.000067596 0.000252322 3 1 -0.000068004 0.000045210 0.000105675 4 6 0.000970317 0.000471917 -0.000126936 5 1 0.000053232 0.000277737 0.000032988 6 1 -0.000214504 -0.000145125 0.000318116 7 6 0.000303010 -0.000929720 0.000067186 8 6 -0.000465527 -0.000169851 -0.000202827 9 6 -0.000289501 0.000309444 -0.000546906 10 6 -0.000453819 0.000036259 -0.000144804 11 1 0.000164985 -0.000058258 -0.000037110 12 1 -0.000105709 0.000047292 0.000075383 13 1 0.000019741 0.000017749 0.000048913 14 1 0.000233473 0.000336151 -0.000064868 15 1 0.000113885 0.000110874 0.000082909 16 1 0.000240507 0.000036929 0.000165279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970317 RMS 0.000295844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913859 RMS 0.000217617 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.32D-05 DEPred=-3.03D-05 R= 4.35D-01 Trust test= 4.35D-01 RLast= 8.91D-02 DXMaxT set to 2.64D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00225 0.00372 0.01449 0.01828 Eigenvalues --- 0.02718 0.03000 0.03473 0.03626 0.04353 Eigenvalues --- 0.04983 0.05446 0.05495 0.08790 0.09634 Eigenvalues --- 0.12650 0.12777 0.15638 0.15871 0.15943 Eigenvalues --- 0.15996 0.16002 0.16365 0.21044 0.21890 Eigenvalues --- 0.22511 0.23706 0.28624 0.28909 0.31581 Eigenvalues --- 0.36851 0.36957 0.37180 0.37227 0.37230 Eigenvalues --- 0.37234 0.37262 0.37373 0.37512 0.37562 Eigenvalues --- 0.55713 0.67100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.76867459D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58217 0.32516 0.06372 0.02895 Iteration 1 RMS(Cart)= 0.01092508 RMS(Int)= 0.00004935 Iteration 2 RMS(Cart)= 0.00006311 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 0.00009 -0.00010 0.00023 0.00013 2.04914 R2 2.05411 0.00006 -0.00031 0.00042 0.00011 2.05422 R3 2.93865 -0.00091 0.00047 -0.00357 -0.00310 2.93555 R4 2.84993 0.00020 0.00103 -0.00056 0.00047 2.85040 R5 2.04804 -0.00017 -0.00029 -0.00004 -0.00033 2.04771 R6 2.05247 0.00038 0.00010 0.00101 0.00111 2.05357 R7 2.85380 -0.00066 -0.00043 -0.00193 -0.00236 2.85144 R8 2.48691 0.00067 -0.00017 0.00138 0.00121 2.48813 R9 2.03556 0.00002 -0.00016 0.00032 0.00016 2.03572 R10 2.48771 -0.00022 0.00014 -0.00063 -0.00048 2.48723 R11 2.03098 0.00028 0.00003 0.00062 0.00065 2.03163 R12 2.02836 0.00008 0.00006 0.00011 0.00017 2.02853 R13 2.03060 -0.00005 -0.00018 0.00002 -0.00016 2.03043 R14 2.02862 -0.00001 -0.00003 -0.00005 -0.00007 2.02855 R15 2.03100 0.00004 0.00026 -0.00018 0.00008 2.03108 A1 1.87744 -0.00011 0.00000 -0.00024 -0.00024 1.87720 A2 1.90662 0.00013 -0.00004 0.00167 0.00163 1.90825 A3 1.91300 0.00036 0.00193 0.00048 0.00241 1.91541 A4 1.89690 0.00003 -0.00081 -0.00005 -0.00086 1.89604 A5 1.91572 0.00015 0.00134 -0.00212 -0.00077 1.91495 A6 1.95256 -0.00055 -0.00237 0.00024 -0.00213 1.95043 A7 1.90567 0.00007 -0.00153 0.00162 0.00009 1.90576 A8 1.89051 0.00018 0.00124 0.00122 0.00245 1.89296 A9 1.95247 -0.00016 -0.00061 0.00024 -0.00036 1.95211 A10 1.88282 0.00000 0.00090 -0.00060 0.00030 1.88311 A11 1.92703 -0.00013 -0.00095 -0.00144 -0.00238 1.92465 A12 1.90369 0.00005 0.00104 -0.00103 0.00001 1.90371 A13 2.18144 0.00012 -0.00038 0.00115 0.00077 2.18222 A14 2.01308 -0.00018 0.00022 -0.00118 -0.00096 2.01212 A15 2.08865 0.00006 0.00015 0.00002 0.00018 2.08883 A16 2.17295 0.00008 -0.00124 0.00143 0.00019 2.17314 A17 2.01632 0.00009 0.00173 -0.00100 0.00074 2.01706 A18 2.09372 -0.00016 -0.00047 -0.00043 -0.00089 2.09284 A19 2.12666 0.00001 0.00005 -0.00010 -0.00005 2.12661 A20 2.12560 -0.00001 -0.00027 0.00025 -0.00002 2.12558 A21 2.03092 0.00000 0.00021 -0.00014 0.00007 2.03099 A22 2.12588 -0.00006 0.00036 -0.00092 -0.00056 2.12533 A23 2.12890 -0.00004 -0.00059 0.00040 -0.00018 2.12872 A24 2.02840 0.00011 0.00022 0.00052 0.00075 2.02914 D1 -1.17155 -0.00017 0.00090 0.00379 0.00469 -1.16686 D2 0.87453 -0.00003 0.00182 0.00466 0.00648 0.88101 D3 2.97331 0.00005 0.00356 0.00432 0.00789 2.98119 D4 3.06785 -0.00013 0.00139 0.00318 0.00456 3.07241 D5 -1.16926 0.00001 0.00231 0.00404 0.00634 -1.16291 D6 0.92952 0.00009 0.00404 0.00371 0.00775 0.93727 D7 0.94975 0.00001 0.00175 0.00571 0.00746 0.95720 D8 2.99583 0.00015 0.00267 0.00657 0.00924 3.00507 D9 -1.18858 0.00023 0.00441 0.00624 0.01065 -1.17793 D10 0.01071 -0.00012 0.00575 0.00711 0.01287 0.02358 D11 3.13104 0.00003 0.00837 0.00694 0.01532 -3.13683 D12 2.06907 0.00006 0.00771 0.00585 0.01355 2.08263 D13 -1.09379 0.00021 0.01033 0.00568 0.01600 -1.07778 D14 -2.10691 -0.00016 0.00605 0.00450 0.01056 -2.09635 D15 1.01342 -0.00001 0.00868 0.00434 0.01301 1.02643 D16 2.03901 -0.00009 0.00386 0.00324 0.00710 2.04611 D17 -1.09780 -0.00005 0.00391 0.00515 0.00906 -1.08874 D18 -0.08709 0.00002 0.00688 0.00201 0.00890 -0.07819 D19 3.05928 0.00006 0.00693 0.00392 0.01086 3.07014 D20 -2.15311 0.00006 0.00571 0.00423 0.00994 -2.14318 D21 0.99326 0.00010 0.00576 0.00614 0.01190 1.00515 D22 -3.13682 -0.00008 -0.00136 -0.00010 -0.00146 -3.13828 D23 0.00604 0.00003 0.00171 -0.00330 -0.00159 0.00446 D24 -0.00020 -0.00012 -0.00141 -0.00209 -0.00350 -0.00370 D25 -3.14052 -0.00001 0.00166 -0.00529 -0.00363 3.13904 D26 3.12740 0.00022 0.00073 0.00294 0.00368 3.13108 D27 -0.00910 -0.00016 -0.00322 0.00025 -0.00297 -0.01207 D28 0.00796 0.00006 -0.00201 0.00312 0.00111 0.00907 D29 -3.12854 -0.00032 -0.00597 0.00043 -0.00554 -3.13408 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.035269 0.001800 NO RMS Displacement 0.010930 0.001200 NO Predicted change in Energy=-1.029190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540926 0.176264 -0.234537 2 1 0 -0.262753 -0.870505 -0.182264 3 1 0 0.024871 0.704399 0.528758 4 6 0 -2.055167 0.322352 0.079892 5 1 0 -2.630000 -0.141015 -0.713235 6 1 0 -2.268109 -0.211375 1.002236 7 6 0 -2.458140 1.767393 0.242076 8 6 0 -0.196956 0.727572 -1.595755 9 6 0 -3.315054 2.404132 -0.528542 10 6 0 0.334181 0.023751 -2.572929 11 1 0 -1.984302 2.288527 1.057169 12 1 0 -3.562779 3.436199 -0.368034 13 1 0 -3.805276 1.918194 -1.351957 14 1 0 -0.430661 1.765782 -1.748487 15 1 0 0.552836 0.459538 -3.529277 16 1 0 0.574538 -1.017582 -2.458688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084360 0.000000 3 H 1.087048 1.751743 0.000000 4 C 1.553426 2.168959 2.161944 0.000000 5 H 2.166575 2.533366 3.050511 1.083602 0.000000 6 H 2.159405 2.420526 2.514077 1.086704 1.754638 7 C 2.536643 3.458076 2.716152 1.508917 2.141068 8 C 1.508367 2.134511 2.136188 2.534748 2.730017 9 C 3.570101 4.489955 3.893851 2.508249 2.642192 10 C 2.501430 2.621317 3.190520 3.582681 3.503138 11 H 2.865919 3.805181 2.612557 2.196801 3.074724 12 H 4.447088 5.428847 4.597630 3.488492 3.712910 13 H 3.865091 4.657735 4.436261 2.767631 2.455520 14 H 2.197901 3.071035 2.553407 2.839979 3.089452 15 H 3.483084 3.692790 4.099555 4.454953 4.291993 16 H 2.759779 2.429979 3.491732 3.892963 3.752871 6 7 8 9 10 6 H 0.000000 7 C 2.128256 0.000000 8 C 3.452659 3.093832 0.000000 9 C 3.206283 1.316659 3.697612 0.000000 10 C 4.428205 4.331465 1.316184 4.812758 0.000000 11 H 2.516560 1.077256 3.559380 2.073342 4.866434 12 H 4.105923 2.092218 4.491406 1.073450 5.629623 13 H 3.527062 2.092476 3.807491 1.074460 4.713256 14 H 3.853808 2.841304 1.075092 3.196166 2.073489 15 H 5.379820 4.999956 2.091062 5.267488 1.073462 16 H 4.550671 4.924159 2.094140 5.528337 1.074801 11 12 13 14 15 11 H 0.000000 12 H 2.416597 0.000000 13 H 3.042528 1.825171 0.000000 14 H 3.249425 3.808689 3.401248 0.000000 15 H 5.551374 5.982664 5.085424 2.417592 0.000000 16 H 5.462533 6.428405 5.387616 3.043341 1.824421 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 0.703384 -0.960803 0.262958 2 1 0 1.364429 -1.659731 -0.237396 3 1 0 0.535462 -1.332318 1.270655 4 6 0 -0.658404 -0.916684 -0.483178 5 1 0 -0.512726 -0.481912 -1.464985 6 1 0 -1.009925 -1.936058 -0.618222 7 6 0 -1.695108 -0.135416 0.286040 8 6 0 1.351864 0.399700 0.323605 9 6 0 -2.272649 0.970962 -0.133441 10 6 0 2.531443 0.686886 -0.184781 11 1 0 -1.953852 -0.539625 1.250481 12 1 0 -3.003607 1.487968 0.458758 13 1 0 -2.038389 1.404850 -1.088076 14 1 0 0.775475 1.167285 0.807766 15 1 0 2.947630 1.674550 -0.124533 16 1 0 3.132322 -0.052878 -0.681663 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9814766 1.9354388 1.6632944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7146165771 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000517 -0.000303 -0.000379 Ang= -0.08 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=4722941. 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) = -231.692659494 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000082991 0.000040557 -0.000033367 2 1 -0.000036390 0.000005781 0.000027383 3 1 0.000047780 -0.000019397 0.000071549 4 6 0.000106953 -0.000103044 -0.000041362 5 1 0.000022129 -0.000037680 -0.000001916 6 1 -0.000008200 -0.000023445 -0.000007111 7 6 -0.000184504 0.000282283 -0.000131806 8 6 -0.000201739 -0.000000208 0.000009899 9 6 0.000274485 -0.000054406 0.000070081 10 6 0.000126985 -0.000037432 -0.000130924 11 1 -0.000083794 0.000019153 0.000047139 12 1 -0.000010152 -0.000005910 0.000030337 13 1 -0.000061322 -0.000048917 0.000066142 14 1 0.000066844 -0.000012210 0.000035053 15 1 -0.000025257 -0.000015427 -0.000036458 16 1 0.000049173 0.000010301 0.000025360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282283 RMS 0.000087568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282435 RMS 0.000060192 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -7.70D-06 DEPred=-1.03D-05 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 4.4448D+00 1.4467D-01 Trust test= 7.48D-01 RLast= 4.82D-02 DXMaxT set to 2.64D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00234 0.00384 0.01470 0.01848 Eigenvalues --- 0.02826 0.03053 0.03476 0.03645 0.04395 Eigenvalues --- 0.04892 0.05445 0.05590 0.08850 0.09625 Eigenvalues --- 0.12677 0.12772 0.15670 0.15834 0.15946 Eigenvalues --- 0.15999 0.16004 0.16399 0.20333 0.21886 Eigenvalues --- 0.22346 0.23313 0.27742 0.28976 0.32496 Eigenvalues --- 0.36680 0.36968 0.37173 0.37230 0.37233 Eigenvalues --- 0.37234 0.37270 0.37367 0.37427 0.37654 Eigenvalues --- 0.56774 0.69406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.01604349D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72504 0.21649 0.07811 0.00663 -0.02627 Iteration 1 RMS(Cart)= 0.00770292 RMS(Int)= 0.00003149 Iteration 2 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 -0.00001 -0.00009 0.00010 0.00001 2.04915 R2 2.05422 0.00007 -0.00008 0.00033 0.00025 2.05447 R3 2.93555 -0.00005 0.00088 -0.00137 -0.00049 2.93506 R4 2.85040 0.00007 0.00030 -0.00044 -0.00014 2.85026 R5 2.04771 0.00001 0.00001 0.00004 0.00005 2.04776 R6 2.05357 0.00001 -0.00014 0.00016 0.00002 2.05360 R7 2.85144 0.00021 0.00041 0.00018 0.00059 2.85203 R8 2.48813 -0.00028 -0.00029 0.00002 -0.00027 2.48786 R9 2.03572 0.00001 -0.00004 0.00008 0.00004 2.03576 R10 2.48723 0.00019 0.00024 -0.00003 0.00021 2.48744 R11 2.03163 -0.00003 -0.00013 0.00011 -0.00002 2.03161 R12 2.02853 0.00000 -0.00001 0.00001 0.00000 2.02853 R13 2.03043 0.00000 -0.00001 0.00005 0.00004 2.03048 R14 2.02855 0.00002 0.00001 0.00005 0.00006 2.02861 R15 2.03108 0.00000 0.00007 -0.00012 -0.00005 2.03103 A1 1.87720 -0.00001 -0.00002 -0.00015 -0.00016 1.87703 A2 1.90825 -0.00004 -0.00030 0.00012 -0.00018 1.90807 A3 1.91541 -0.00001 -0.00025 0.00016 -0.00009 1.91532 A4 1.89604 -0.00002 0.00003 0.00002 0.00005 1.89609 A5 1.91495 0.00002 0.00054 -0.00058 -0.00003 1.91492 A6 1.95043 0.00005 -0.00001 0.00040 0.00039 1.95082 A7 1.90576 -0.00006 -0.00033 0.00032 -0.00001 1.90576 A8 1.89296 -0.00002 -0.00017 -0.00008 -0.00025 1.89271 A9 1.95211 0.00009 -0.00002 0.00028 0.00026 1.95237 A10 1.88311 0.00000 0.00002 -0.00034 -0.00032 1.88279 A11 1.92465 0.00002 0.00032 0.00006 0.00038 1.92502 A12 1.90371 -0.00004 0.00018 -0.00027 -0.00009 1.90361 A13 2.18222 0.00000 -0.00015 0.00020 0.00005 2.18226 A14 2.01212 0.00005 0.00023 -0.00007 0.00016 2.01228 A15 2.08883 -0.00005 -0.00008 -0.00012 -0.00019 2.08863 A16 2.17314 0.00005 -0.00028 0.00072 0.00044 2.17359 A17 2.01706 -0.00004 0.00022 -0.00077 -0.00055 2.01650 A18 2.09284 -0.00002 0.00007 0.00009 0.00015 2.09299 A19 2.12661 -0.00001 0.00001 -0.00008 -0.00006 2.12655 A20 2.12558 -0.00002 -0.00009 0.00001 -0.00008 2.12550 A21 2.03099 0.00003 0.00008 0.00006 0.00013 2.03113 A22 2.12533 0.00003 0.00020 -0.00017 0.00003 2.12536 A23 2.12872 -0.00002 -0.00010 0.00009 -0.00001 2.12871 A24 2.02914 -0.00001 -0.00010 0.00008 -0.00002 2.02912 D1 -1.16686 0.00000 -0.00102 -0.00211 -0.00312 -1.16998 D2 0.88101 -0.00004 -0.00127 -0.00238 -0.00365 0.87736 D3 2.98119 -0.00004 -0.00118 -0.00259 -0.00376 2.97743 D4 3.07241 0.00004 -0.00085 -0.00201 -0.00285 3.06956 D5 -1.16291 0.00000 -0.00110 -0.00228 -0.00338 -1.16629 D6 0.93727 0.00000 -0.00101 -0.00249 -0.00350 0.93378 D7 0.95720 0.00000 -0.00154 -0.00155 -0.00309 0.95411 D8 3.00507 -0.00004 -0.00179 -0.00183 -0.00362 3.00145 D9 -1.17793 -0.00004 -0.00170 -0.00204 -0.00374 -1.18167 D10 0.02358 -0.00005 -0.01062 -0.00305 -0.01367 0.00990 D11 -3.13683 -0.00001 -0.00999 -0.00067 -0.01066 3.13569 D12 2.08263 -0.00006 -0.01047 -0.00348 -0.01394 2.06868 D13 -1.07778 -0.00001 -0.00984 -0.00110 -0.01093 -1.08872 D14 -2.09635 -0.00003 -0.01007 -0.00358 -0.01365 -2.11000 D15 1.02643 0.00001 -0.00944 -0.00120 -0.01064 1.01579 D16 2.04611 0.00001 0.00053 -0.00221 -0.00168 2.04443 D17 -1.08874 -0.00002 0.00020 -0.00410 -0.00390 -1.09265 D18 -0.07819 0.00001 0.00074 -0.00285 -0.00211 -0.08031 D19 3.07014 -0.00002 0.00041 -0.00474 -0.00433 3.06580 D20 -2.14318 0.00002 0.00042 -0.00231 -0.00189 -2.14506 D21 1.00515 -0.00001 0.00010 -0.00421 -0.00411 1.00105 D22 -3.13828 -0.00004 -0.00014 -0.00182 -0.00195 -3.14023 D23 0.00446 0.00007 0.00049 0.00117 0.00166 0.00612 D24 -0.00370 -0.00001 0.00021 0.00015 0.00036 -0.00334 D25 3.13904 0.00010 0.00083 0.00314 0.00397 -3.14018 D26 3.13108 -0.00001 -0.00016 0.00133 0.00118 3.13226 D27 -0.01207 -0.00002 0.00069 -0.00048 0.00020 -0.01187 D28 0.00907 -0.00006 -0.00081 -0.00114 -0.00195 0.00712 D29 -3.13408 -0.00007 0.00003 -0.00295 -0.00292 -3.13701 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.035918 0.001800 NO RMS Displacement 0.007691 0.001200 NO Predicted change in Energy=-1.934610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543422 0.176011 -0.237745 2 1 0 -0.265607 -0.870762 -0.183589 3 1 0 0.024194 0.705563 0.523403 4 6 0 -2.056726 0.323214 0.079377 5 1 0 -2.633367 -0.139052 -0.713113 6 1 0 -2.268392 -0.211536 1.001436 7 6 0 -2.458376 1.768637 0.244322 8 6 0 -0.201516 0.723960 -1.600754 9 6 0 -3.314618 2.407628 -0.524937 10 6 0 0.341231 0.021635 -2.572760 11 1 0 -1.985674 2.287342 1.061652 12 1 0 -3.562595 3.439146 -0.361316 13 1 0 -3.806481 1.923252 -1.348321 14 1 0 -0.444599 1.759270 -1.758385 15 1 0 0.558703 0.455482 -3.530293 16 1 0 0.593544 -1.016165 -2.452552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084365 0.000000 3 H 1.087180 1.751748 0.000000 4 C 1.553166 2.168603 2.161846 0.000000 5 H 2.166359 2.534183 3.050406 1.083626 0.000000 6 H 2.159001 2.418679 2.515061 1.086717 1.754462 7 C 2.536907 3.458001 2.714989 1.509231 2.141631 8 C 1.508291 2.134386 2.136195 2.534806 2.728845 9 C 3.569611 4.490081 3.891492 2.508440 2.642933 10 C 2.501747 2.621595 3.186613 3.588172 3.511744 11 H 2.868143 3.805638 2.613677 2.197206 3.075173 12 H 4.447328 5.429274 4.595678 3.488679 3.713587 13 H 3.864425 4.658423 4.433981 2.767686 2.456173 14 H 2.197458 3.070682 2.556682 2.835239 3.080086 15 H 3.483340 3.693080 4.096425 4.459561 4.298754 16 H 2.760316 2.430530 3.484942 3.902376 3.769341 6 7 8 9 10 6 H 0.000000 7 C 2.128474 0.000000 8 C 3.452321 3.096623 0.000000 9 C 3.206934 1.316518 3.699124 0.000000 10 C 4.431634 4.338867 1.316295 4.822009 0.000000 11 H 2.515541 1.077279 3.565921 2.073120 4.874102 12 H 4.106037 2.092056 4.495029 1.073449 5.640011 13 H 3.527662 2.092321 3.807596 1.074481 4.724290 14 H 3.850573 2.840109 1.075083 3.190419 2.073672 15 H 5.382745 5.007481 2.091204 5.276898 1.073493 16 H 4.557207 4.933809 2.094211 5.541822 1.074775 11 12 13 14 15 11 H 0.000000 12 H 2.416230 0.000000 13 H 3.042346 1.825265 0.000000 14 H 3.256744 3.807319 3.390765 0.000000 15 H 5.560174 5.994144 5.096095 2.417879 0.000000 16 H 5.469476 6.441782 5.405527 3.043461 1.824414 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 0.702638 -0.957948 0.262598 2 1 0 1.362672 -1.659514 -0.235405 3 1 0 0.535697 -1.325080 1.272205 4 6 0 -0.659706 -0.916583 -0.482138 5 1 0 -0.515436 -0.483447 -1.464902 6 1 0 -1.009846 -1.936690 -0.615324 7 6 0 -1.697173 -0.135627 0.286984 8 6 0 1.352241 0.402211 0.316668 9 6 0 -2.275291 0.970219 -0.132664 10 6 0 2.537928 0.683260 -0.181116 11 1 0 -1.957466 -0.540873 1.250598 12 1 0 -3.007901 1.485856 0.458686 13 1 0 -2.042255 1.403234 -1.088018 14 1 0 0.772245 1.174373 0.789082 15 1 0 2.954877 1.670885 -0.125099 16 1 0 3.143596 -0.061934 -0.663809 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080509 1.9304698 1.6596578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6699826366 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000748 0.000090 0.000149 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 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=4722955. 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) = -231.692660961 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.000037123 -0.000021354 0.000019209 2 1 0.000003206 0.000005347 0.000028867 3 1 0.000002072 -0.000030130 0.000010721 4 6 0.000012667 -0.000017883 0.000017413 5 1 -0.000002438 0.000016737 -0.000007058 6 1 -0.000032053 0.000018191 -0.000005915 7 6 -0.000122760 0.000008258 0.000045449 8 6 0.000032200 0.000052651 -0.000038719 9 6 -0.000044614 -0.000064582 0.000086472 10 6 0.000070274 0.000050962 -0.000012850 11 1 0.000040083 0.000008873 -0.000052452 12 1 0.000036499 0.000014017 -0.000030081 13 1 0.000044624 0.000015439 -0.000021147 14 1 -0.000020431 -0.000013331 -0.000032739 15 1 -0.000017295 -0.000009229 -0.000002006 16 1 -0.000039158 -0.000033965 -0.000005165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122760 RMS 0.000036737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105573 RMS 0.000025381 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.47D-06 DEPred=-1.93D-06 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 4.4448D+00 1.0038D-01 Trust test= 7.58D-01 RLast= 3.35D-02 DXMaxT set to 2.64D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00260 0.00382 0.01563 0.01822 Eigenvalues --- 0.02777 0.03456 0.03625 0.04065 0.04397 Eigenvalues --- 0.04853 0.05451 0.05554 0.08771 0.09584 Eigenvalues --- 0.12677 0.12750 0.15678 0.15904 0.15942 Eigenvalues --- 0.16000 0.16004 0.16421 0.20194 0.21866 Eigenvalues --- 0.22155 0.23125 0.27656 0.29696 0.32573 Eigenvalues --- 0.36633 0.36971 0.37177 0.37230 0.37233 Eigenvalues --- 0.37234 0.37272 0.37367 0.37390 0.37645 Eigenvalues --- 0.56723 0.69509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.35139614D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70776 0.20554 0.05224 0.02814 0.00633 Iteration 1 RMS(Cart)= 0.00096340 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04915 0.00000 -0.00003 0.00001 -0.00001 2.04914 R2 2.05447 -0.00001 -0.00011 0.00010 -0.00001 2.05447 R3 2.93506 0.00007 0.00045 -0.00030 0.00015 2.93520 R4 2.85026 0.00011 0.00010 0.00026 0.00036 2.85061 R5 2.04776 0.00000 -0.00001 0.00000 -0.00002 2.04774 R6 2.05360 -0.00001 -0.00008 0.00011 0.00002 2.05362 R7 2.85203 0.00000 -0.00002 0.00004 0.00003 2.85206 R8 2.48786 -0.00006 -0.00004 -0.00004 -0.00008 2.48778 R9 2.03576 -0.00002 -0.00004 0.00001 -0.00003 2.03574 R10 2.48744 0.00002 0.00000 0.00006 0.00006 2.48749 R11 2.03161 0.00000 -0.00005 0.00005 0.00001 2.03162 R12 2.02853 0.00000 -0.00001 0.00002 0.00001 2.02854 R13 2.03048 -0.00001 -0.00001 -0.00001 -0.00003 2.03045 R14 2.02861 -0.00001 -0.00001 0.00001 -0.00001 2.02860 R15 2.03103 0.00002 0.00003 0.00003 0.00006 2.03109 A1 1.87703 -0.00001 0.00007 -0.00031 -0.00025 1.87679 A2 1.90807 -0.00001 -0.00008 0.00000 -0.00007 1.90800 A3 1.91532 0.00001 0.00000 0.00016 0.00016 1.91548 A4 1.89609 0.00000 -0.00002 0.00000 -0.00001 1.89608 A5 1.91492 0.00001 0.00019 0.00000 0.00019 1.91511 A6 1.95082 0.00000 -0.00016 0.00013 -0.00003 1.95080 A7 1.90576 -0.00001 -0.00015 0.00004 -0.00011 1.90565 A8 1.89271 0.00002 -0.00001 0.00032 0.00031 1.89302 A9 1.95237 0.00003 -0.00010 0.00018 0.00008 1.95245 A10 1.88279 0.00000 0.00015 -0.00016 -0.00002 1.88277 A11 1.92502 -0.00002 0.00000 -0.00023 -0.00022 1.92480 A12 1.90361 -0.00003 0.00012 -0.00016 -0.00004 1.90358 A13 2.18226 -0.00001 -0.00011 0.00008 -0.00003 2.18224 A14 2.01228 0.00001 0.00005 -0.00003 0.00002 2.01230 A15 2.08863 0.00001 0.00005 -0.00005 0.00000 2.08863 A16 2.17359 0.00000 -0.00026 0.00023 -0.00003 2.17356 A17 2.01650 0.00002 0.00026 -0.00008 0.00018 2.01668 A18 2.09299 -0.00002 -0.00001 -0.00015 -0.00016 2.09283 A19 2.12655 0.00000 0.00003 -0.00001 0.00002 2.12657 A20 2.12550 -0.00001 0.00000 -0.00004 -0.00004 2.12545 A21 2.03113 0.00000 -0.00002 0.00005 0.00003 2.03116 A22 2.12536 0.00001 0.00007 -0.00001 0.00006 2.12541 A23 2.12871 -0.00001 -0.00004 -0.00005 -0.00009 2.12861 A24 2.02912 0.00000 -0.00003 0.00007 0.00003 2.02916 D1 -1.16998 -0.00002 0.00062 -0.00089 -0.00028 -1.17025 D2 0.87736 -0.00001 0.00070 -0.00088 -0.00018 0.87718 D3 2.97743 -0.00001 0.00078 -0.00075 0.00003 2.97746 D4 3.06956 0.00001 0.00059 -0.00052 0.00007 3.06962 D5 -1.16629 0.00002 0.00067 -0.00051 0.00016 -1.16613 D6 0.93378 0.00002 0.00075 -0.00038 0.00037 0.93415 D7 0.95411 -0.00001 0.00046 -0.00060 -0.00014 0.95397 D8 3.00145 0.00000 0.00054 -0.00059 -0.00005 3.00140 D9 -1.18167 0.00000 0.00062 -0.00046 0.00016 -1.18151 D10 0.00990 0.00001 0.00263 -0.00247 0.00015 0.01006 D11 3.13569 -0.00001 0.00179 -0.00220 -0.00041 3.13528 D12 2.06868 0.00000 0.00283 -0.00277 0.00006 2.06874 D13 -1.08872 -0.00001 0.00199 -0.00249 -0.00050 -1.08922 D14 -2.11000 0.00001 0.00283 -0.00268 0.00015 -2.10985 D15 1.01579 0.00000 0.00200 -0.00241 -0.00041 1.01538 D16 2.04443 -0.00002 0.00023 0.00115 0.00138 2.04581 D17 -1.09265 0.00002 0.00076 0.00238 0.00313 -1.08951 D18 -0.08031 -0.00002 0.00048 0.00114 0.00162 -0.07868 D19 3.06580 0.00002 0.00101 0.00236 0.00337 3.06918 D20 -2.14506 0.00000 0.00023 0.00157 0.00180 -2.14327 D21 1.00105 0.00004 0.00076 0.00279 0.00355 1.00459 D22 -3.14023 0.00006 0.00059 0.00117 0.00176 -3.13847 D23 0.00612 -0.00002 -0.00020 0.00018 -0.00002 0.00610 D24 -0.00334 0.00002 0.00004 -0.00010 -0.00006 -0.00340 D25 -3.14018 -0.00006 -0.00075 -0.00109 -0.00184 3.14117 D26 3.13226 -0.00002 -0.00057 -0.00034 -0.00091 3.13135 D27 -0.01187 0.00003 -0.00009 0.00049 0.00040 -0.01147 D28 0.00712 -0.00001 0.00030 -0.00062 -0.00032 0.00680 D29 -3.13701 0.00005 0.00077 0.00021 0.00098 -3.13603 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-3.184911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543374 0.175851 -0.237537 2 1 0 -0.265778 -0.870974 -0.183408 3 1 0 0.024101 0.704955 0.524023 4 6 0 -2.056819 0.323213 0.079213 5 1 0 -2.633209 -0.138671 -0.713671 6 1 0 -2.269161 -0.211685 1.001046 7 6 0 -2.458461 1.768650 0.244199 8 6 0 -0.201001 0.724157 -1.600494 9 6 0 -3.315566 2.407290 -0.524322 10 6 0 0.341758 0.021906 -2.572590 11 1 0 -1.983703 2.288106 1.059840 12 1 0 -3.562322 3.439269 -0.361722 13 1 0 -3.808187 1.922587 -1.347042 14 1 0 -0.444191 1.759427 -1.758243 15 1 0 0.558821 0.455665 -3.530252 16 1 0 0.593393 -1.016119 -2.452615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084358 0.000000 3 H 1.087176 1.751582 0.000000 4 C 1.553243 2.168613 2.161900 0.000000 5 H 2.166342 2.534201 3.050391 1.083618 0.000000 6 H 2.159309 2.418912 2.515320 1.086729 1.754456 7 C 2.537053 3.458081 2.715302 1.509246 2.141477 8 C 1.508479 2.134660 2.136495 2.535002 2.728839 9 C 3.570240 4.490484 3.892345 2.508400 2.642609 10 C 2.501925 2.621932 3.186922 3.588317 3.511665 11 H 2.866942 3.804828 2.612422 2.197220 3.075133 12 H 4.447400 5.429290 4.596025 3.488662 3.713324 13 H 3.865371 4.659044 4.435081 2.767578 2.455711 14 H 2.197748 3.070985 2.557332 2.835405 3.079887 15 H 3.483547 3.693414 4.096976 4.459524 4.298304 16 H 2.760362 2.430749 3.485191 3.902254 3.768925 6 7 8 9 10 6 H 0.000000 7 C 2.128468 0.000000 8 C 3.452694 3.096770 0.000000 9 C 3.206359 1.316478 3.700216 0.000000 10 C 4.431967 4.338968 1.316325 4.823015 0.000000 11 H 2.516723 1.077265 3.563894 2.073073 4.872164 12 H 4.105955 2.092036 4.494983 1.073456 5.639871 13 H 3.526646 2.092248 3.809496 1.074467 4.726161 14 H 3.850905 2.840272 1.075086 3.191721 2.073609 15 H 5.382889 5.007435 2.091263 5.277815 1.073490 16 H 4.557313 4.933716 2.094213 5.542382 1.074807 11 12 13 14 15 11 H 0.000000 12 H 2.416206 0.000000 13 H 3.042273 1.825275 0.000000 14 H 3.254411 3.807215 3.392960 0.000000 15 H 5.557987 5.993771 5.097943 2.417818 0.000000 16 H 5.467784 6.441450 5.406680 3.043417 1.824458 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 0.702809 -0.958065 0.262513 2 1 0 1.362642 -1.659628 -0.235746 3 1 0 0.536013 -1.325672 1.271967 4 6 0 -0.659705 -0.916443 -0.482057 5 1 0 -0.515471 -0.482898 -1.464637 6 1 0 -1.010159 -1.936398 -0.615676 7 6 0 -1.697064 -0.135487 0.287239 8 6 0 1.352520 0.402241 0.316852 9 6 0 -2.276175 0.969607 -0.132896 10 6 0 2.538099 0.683415 -0.181198 11 1 0 -1.955114 -0.539139 1.252109 12 1 0 -3.007487 1.486185 0.459250 13 1 0 -2.044108 1.401916 -1.088790 14 1 0 0.772578 1.174506 0.789171 15 1 0 2.954799 1.671174 -0.125747 16 1 0 3.143398 -0.061655 -0.664618 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086329 1.9299448 1.6594047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6610249874 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000050 -0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661194 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000017275 0.000023842 0.000007294 2 1 0.000002929 0.000000412 -0.000007551 3 1 0.000004873 -0.000002786 -0.000006073 4 6 -0.000031484 -0.000013800 0.000013579 5 1 -0.000012228 -0.000004439 -0.000002488 6 1 0.000011485 0.000004565 -0.000012473 7 6 0.000040700 0.000027213 -0.000022697 8 6 0.000007419 -0.000010225 -0.000007910 9 6 0.000012747 -0.000004840 -0.000006547 10 6 -0.000030028 -0.000000490 0.000012236 11 1 -0.000014511 -0.000009090 0.000008686 12 1 -0.000011197 -0.000009062 0.000007093 13 1 -0.000005592 0.000001682 0.000002585 14 1 -0.000006474 -0.000007175 0.000004476 15 1 0.000016878 0.000004502 0.000012457 16 1 -0.000002793 -0.000000308 -0.000002667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040700 RMS 0.000013366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025177 RMS 0.000008085 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.32D-07 DEPred=-3.18D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 7.18D-03 DXMaxT set to 2.64D+00 ITU= 0 1 1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00263 0.00385 0.01681 0.01862 Eigenvalues --- 0.02950 0.03432 0.03625 0.04368 0.04610 Eigenvalues --- 0.04883 0.05436 0.05490 0.08694 0.09644 Eigenvalues --- 0.12674 0.12864 0.15718 0.15913 0.15943 Eigenvalues --- 0.15999 0.16004 0.16407 0.20119 0.21919 Eigenvalues --- 0.22196 0.23093 0.27806 0.29938 0.32567 Eigenvalues --- 0.36668 0.36977 0.37175 0.37227 0.37233 Eigenvalues --- 0.37237 0.37273 0.37357 0.37448 0.37648 Eigenvalues --- 0.57011 0.69094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.40157320D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68636 0.22920 0.06221 0.01535 0.00688 Iteration 1 RMS(Cart)= 0.00044827 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R2 2.05447 0.00000 -0.00003 0.00001 -0.00001 2.05445 R3 2.93520 0.00001 0.00007 -0.00002 0.00005 2.93526 R4 2.85061 -0.00003 -0.00008 0.00002 -0.00006 2.85055 R5 2.04774 0.00001 0.00000 0.00002 0.00002 2.04776 R6 2.05362 -0.00002 -0.00003 -0.00001 -0.00004 2.05358 R7 2.85206 0.00000 -0.00002 0.00001 -0.00001 2.85206 R8 2.48778 -0.00001 0.00002 -0.00003 -0.00001 2.48777 R9 2.03574 0.00000 0.00000 -0.00001 -0.00001 2.03572 R10 2.48749 -0.00002 -0.00002 -0.00001 -0.00003 2.48746 R11 2.03162 -0.00001 -0.00001 0.00000 -0.00002 2.03160 R12 2.02854 -0.00001 -0.00001 -0.00001 -0.00001 2.02853 R13 2.03045 0.00000 0.00000 -0.00001 0.00000 2.03045 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 -0.00001 0.00001 0.00000 2.03109 A1 1.87679 0.00000 0.00009 -0.00009 0.00000 1.87679 A2 1.90800 0.00000 0.00000 -0.00002 -0.00002 1.90798 A3 1.91548 0.00000 -0.00007 0.00001 -0.00006 1.91542 A4 1.89608 0.00001 0.00001 0.00007 0.00008 1.89615 A5 1.91511 0.00000 -0.00001 0.00002 0.00001 1.91512 A6 1.95080 0.00000 -0.00001 0.00000 -0.00001 1.95079 A7 1.90565 0.00001 0.00001 0.00004 0.00005 1.90570 A8 1.89302 -0.00001 -0.00011 0.00005 -0.00006 1.89296 A9 1.95245 -0.00001 -0.00005 0.00002 -0.00003 1.95243 A10 1.88277 0.00000 0.00004 -0.00002 0.00001 1.88279 A11 1.92480 0.00000 0.00007 -0.00007 0.00000 1.92480 A12 1.90358 0.00001 0.00003 -0.00002 0.00002 1.90359 A13 2.18224 -0.00001 -0.00001 -0.00003 -0.00005 2.18219 A14 2.01230 0.00000 0.00000 0.00001 0.00001 2.01231 A15 2.08863 0.00001 0.00001 0.00003 0.00004 2.08867 A16 2.17356 -0.00001 -0.00005 0.00002 -0.00003 2.17353 A17 2.01668 0.00000 0.00001 -0.00001 -0.00001 2.01667 A18 2.09283 0.00001 0.00004 0.00000 0.00004 2.09287 A19 2.12657 0.00000 0.00000 0.00000 0.00000 2.12658 A20 2.12545 0.00000 0.00002 0.00000 0.00002 2.12547 A21 2.03116 0.00000 -0.00002 -0.00001 -0.00002 2.03113 A22 2.12541 0.00000 0.00000 0.00000 -0.00001 2.12541 A23 2.12861 0.00000 0.00003 -0.00001 0.00001 2.12863 A24 2.02916 0.00000 -0.00002 0.00002 0.00000 2.02915 D1 -1.17025 0.00000 0.00024 0.00004 0.00028 -1.16998 D2 0.87718 0.00000 0.00023 0.00006 0.00029 0.87747 D3 2.97746 0.00000 0.00017 0.00008 0.00026 2.97771 D4 3.06962 0.00000 0.00013 0.00011 0.00024 3.06986 D5 -1.16613 0.00000 0.00012 0.00013 0.00026 -1.16587 D6 0.93415 0.00000 0.00006 0.00016 0.00022 0.93437 D7 0.95397 0.00000 0.00015 0.00003 0.00018 0.95415 D8 3.00140 0.00000 0.00014 0.00006 0.00019 3.00159 D9 -1.18151 0.00000 0.00008 0.00008 0.00016 -1.18135 D10 0.01006 0.00000 0.00088 -0.00034 0.00054 0.01059 D11 3.13528 0.00000 0.00083 -0.00027 0.00056 3.13584 D12 2.06874 0.00000 0.00094 -0.00043 0.00051 2.06925 D13 -1.08922 0.00000 0.00089 -0.00036 0.00053 -1.08869 D14 -2.10985 0.00000 0.00093 -0.00032 0.00061 -2.10924 D15 1.01538 0.00001 0.00089 -0.00025 0.00063 1.01601 D16 2.04581 0.00001 -0.00026 0.00007 -0.00019 2.04563 D17 -1.08951 0.00000 -0.00068 -0.00007 -0.00076 -1.09027 D18 -0.07868 0.00000 -0.00029 0.00006 -0.00024 -0.07892 D19 3.06918 -0.00001 -0.00072 -0.00009 -0.00081 3.06837 D20 -2.14327 0.00000 -0.00040 0.00014 -0.00026 -2.14353 D21 1.00459 -0.00001 -0.00082 -0.00001 -0.00083 1.00376 D22 -3.13847 -0.00002 -0.00041 -0.00011 -0.00051 -3.13899 D23 0.00610 0.00000 -0.00009 -0.00023 -0.00031 0.00578 D24 -0.00340 -0.00001 0.00004 0.00004 0.00008 -0.00332 D25 3.14117 0.00001 0.00035 -0.00007 0.00028 3.14145 D26 3.13135 0.00002 0.00015 0.00031 0.00046 3.13181 D27 -0.01147 0.00000 -0.00008 0.00024 0.00015 -0.01132 D28 0.00680 0.00002 0.00020 0.00024 0.00044 0.00724 D29 -3.13603 0.00000 -0.00003 0.00017 0.00013 -3.13589 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-3.330669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543227 0.175927 -0.237451 2 1 0 -0.265637 -0.870907 -0.183455 3 1 0 0.024294 0.704941 0.524127 4 6 0 -2.056708 0.323223 0.079301 5 1 0 -2.633127 -0.138799 -0.713496 6 1 0 -2.268932 -0.211563 1.001200 7 6 0 -2.458410 1.768659 0.244118 8 6 0 -0.200880 0.724294 -1.600355 9 6 0 -3.315403 2.407172 -0.524620 10 6 0 0.341297 0.021920 -2.572662 11 1 0 -1.984222 2.288034 1.060132 12 1 0 -3.562591 3.439021 -0.361892 13 1 0 -3.807647 1.922455 -1.347555 14 1 0 -0.443555 1.759716 -1.757846 15 1 0 0.558759 0.455826 -3.530160 16 1 0 0.592290 -1.016292 -2.452960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084359 0.000000 3 H 1.087169 1.751579 0.000000 4 C 1.553272 2.168623 2.161978 0.000000 5 H 2.166415 2.534154 3.050490 1.083628 0.000000 6 H 2.159274 2.418954 2.515246 1.086708 1.754456 7 C 2.537051 3.458090 2.715459 1.509243 2.141482 8 C 1.508448 2.134588 2.136470 2.534995 2.728969 9 C 3.570137 4.490353 3.892433 2.508361 2.642564 10 C 2.501861 2.621797 3.187022 3.588052 3.511342 11 H 2.867261 3.805123 2.612972 2.197218 3.075118 12 H 4.447452 5.429294 4.596300 3.488629 3.713263 13 H 3.865117 4.658738 4.435009 2.767534 2.455666 14 H 2.197708 3.070918 2.557114 2.835645 3.080462 15 H 3.483482 3.693275 4.096944 4.459423 4.298291 16 H 2.760301 2.430602 3.485442 3.901774 3.768162 6 7 8 9 10 6 H 0.000000 7 C 2.128462 0.000000 8 C 3.452645 3.096647 0.000000 9 C 3.206400 1.316470 3.699937 0.000000 10 C 4.431738 4.338629 1.316308 4.822381 0.000000 11 H 2.516450 1.077258 3.564237 2.073083 4.872423 12 H 4.105891 2.092027 4.494957 1.073450 5.639541 13 H 3.526801 2.092252 3.808971 1.074467 4.725109 14 H 3.851009 2.840348 1.075078 3.191795 2.073609 15 H 5.382794 5.007196 2.091237 5.277325 1.073483 16 H 4.556907 4.933250 2.094205 5.541540 1.074807 11 12 13 14 15 11 H 0.000000 12 H 2.416231 0.000000 13 H 3.042283 1.825256 0.000000 14 H 3.254808 3.807511 3.392924 0.000000 15 H 5.558284 5.993572 5.097084 2.417821 0.000000 16 H 5.467980 6.440918 5.405330 3.043415 1.824449 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 0.702822 -0.958172 0.262547 2 1 0 1.362723 -1.659562 -0.235866 3 1 0 0.536068 -1.326005 1.271918 4 6 0 -0.659675 -0.916462 -0.482112 5 1 0 -0.515417 -0.482915 -1.464698 6 1 0 -1.010127 -1.936397 -0.615717 7 6 0 -1.697010 -0.135473 0.287177 8 6 0 1.352468 0.402120 0.317152 9 6 0 -2.275860 0.969770 -0.132899 10 6 0 2.537775 0.683534 -0.181366 11 1 0 -1.955654 -0.539536 1.251708 12 1 0 -3.007509 1.486145 0.458997 13 1 0 -2.043377 1.402334 -1.088576 14 1 0 0.772723 1.174132 0.790105 15 1 0 2.954639 1.671183 -0.125340 16 1 0 3.142805 -0.061274 -0.665526 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073552 1.9302523 1.6596091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6643558825 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\JS_react_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000006 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661224 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 -0.000009478 -0.000003188 -0.000001835 2 1 0.000001937 -0.000001617 -0.000000666 3 1 -0.000000901 0.000001651 -0.000002966 4 6 0.000006049 0.000000008 -0.000002625 5 1 0.000001145 -0.000001248 -0.000000560 6 1 0.000000131 0.000001606 -0.000000276 7 6 -0.000001910 -0.000000645 0.000010394 8 6 0.000002447 0.000001863 0.000002236 9 6 0.000002290 0.000002900 -0.000006448 10 6 0.000001420 -0.000001490 0.000001132 11 1 -0.000000035 0.000000158 -0.000000719 12 1 -0.000000885 0.000000167 -0.000000323 13 1 -0.000002682 -0.000000538 0.000001866 14 1 0.000001892 0.000000149 0.000001194 15 1 -0.000002784 -0.000000665 -0.000000643 16 1 0.000001362 0.000000890 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010394 RMS 0.000002843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005401 RMS 0.000001732 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.06D-08 DEPred=-3.33D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 2.33D-03 DXMaxT set to 2.64D+00 ITU= 0 0 1 1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00264 0.00390 0.01722 0.01895 Eigenvalues --- 0.03134 0.03557 0.03674 0.04320 0.04539 Eigenvalues --- 0.04934 0.05445 0.05497 0.08663 0.09595 Eigenvalues --- 0.12667 0.12954 0.15702 0.15914 0.15952 Eigenvalues --- 0.16000 0.16006 0.16412 0.20235 0.21833 Eigenvalues --- 0.22161 0.23642 0.27732 0.29845 0.32585 Eigenvalues --- 0.36618 0.36934 0.37161 0.37227 0.37231 Eigenvalues --- 0.37242 0.37274 0.37369 0.37394 0.37657 Eigenvalues --- 0.57036 0.69402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.42862544D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.76672 0.16247 0.05454 0.01335 0.00293 Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R2 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R3 2.93526 0.00000 -0.00001 -0.00001 -0.00001 2.93525 R4 2.85055 0.00000 -0.00001 0.00000 -0.00001 2.85054 R5 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R6 2.05358 0.00000 0.00000 -0.00001 0.00000 2.05358 R7 2.85206 0.00000 0.00000 0.00001 0.00000 2.85206 R8 2.48777 0.00000 0.00001 0.00000 0.00001 2.48778 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R11 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 1.87679 0.00000 0.00002 -0.00001 0.00001 1.87680 A2 1.90798 0.00000 0.00001 0.00001 0.00002 1.90800 A3 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A4 1.89615 0.00000 -0.00002 0.00001 -0.00001 1.89615 A5 1.91512 0.00000 -0.00001 -0.00001 -0.00003 1.91509 A6 1.95079 0.00001 0.00000 0.00001 0.00002 1.95081 A7 1.90570 0.00000 -0.00001 0.00000 0.00000 1.90570 A8 1.89296 0.00000 -0.00001 0.00000 -0.00001 1.89295 A9 1.95243 0.00000 0.00000 0.00002 0.00001 1.95244 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.92480 0.00000 0.00002 -0.00001 0.00001 1.92481 A12 1.90359 0.00000 0.00000 -0.00002 -0.00002 1.90358 A13 2.18219 0.00000 0.00001 -0.00002 -0.00001 2.18218 A14 2.01231 0.00000 0.00000 0.00001 0.00000 2.01231 A15 2.08867 0.00000 -0.00001 0.00001 0.00000 2.08868 A16 2.17353 0.00000 0.00000 -0.00001 -0.00001 2.17352 A17 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A18 2.09287 0.00000 0.00000 0.00000 0.00001 2.09288 A19 2.12658 0.00000 0.00000 0.00001 0.00000 2.12658 A20 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A21 2.03113 0.00000 0.00000 -0.00001 -0.00001 2.03113 A22 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -1.16998 0.00000 -0.00001 -0.00001 -0.00002 -1.16999 D2 0.87747 0.00000 -0.00001 0.00000 -0.00002 0.87745 D3 2.97771 0.00000 -0.00002 -0.00001 -0.00004 2.97768 D4 3.06986 0.00000 -0.00003 0.00000 -0.00003 3.06984 D5 -1.16587 0.00000 -0.00003 0.00000 -0.00003 -1.16590 D6 0.93437 0.00000 -0.00004 0.00000 -0.00005 0.93432 D7 0.95415 0.00000 0.00000 0.00001 0.00000 0.95415 D8 3.00159 0.00000 -0.00001 0.00001 0.00000 3.00159 D9 -1.18135 0.00000 -0.00002 0.00000 -0.00002 -1.18136 D10 0.01059 0.00000 0.00005 0.00006 0.00011 0.01070 D11 3.13584 0.00000 0.00003 0.00007 0.00010 3.13594 D12 2.06925 0.00000 0.00006 0.00004 0.00010 2.06935 D13 -1.08869 0.00000 0.00004 0.00004 0.00009 -1.08860 D14 -2.10924 0.00000 0.00004 0.00004 0.00008 -2.10915 D15 1.01601 0.00000 0.00002 0.00005 0.00007 1.01608 D16 2.04563 0.00000 -0.00005 0.00007 0.00002 2.04565 D17 -1.09027 0.00000 -0.00001 0.00008 0.00008 -1.09019 D18 -0.07892 0.00000 -0.00005 0.00006 0.00001 -0.07891 D19 3.06837 0.00000 -0.00001 0.00008 0.00006 3.06843 D20 -2.14353 0.00000 -0.00006 0.00008 0.00001 -2.14352 D21 1.00376 0.00000 -0.00002 0.00009 0.00007 1.00382 D22 -3.13899 0.00000 0.00003 -0.00002 0.00001 -3.13898 D23 0.00578 0.00000 0.00005 0.00005 0.00010 0.00588 D24 -0.00332 0.00000 -0.00001 -0.00004 -0.00005 -0.00337 D25 3.14145 0.00000 0.00001 0.00003 0.00004 3.14149 D26 3.13181 0.00000 -0.00007 0.00000 -0.00007 3.13174 D27 -0.01132 0.00000 -0.00006 0.00001 -0.00005 -0.01137 D28 0.00724 0.00000 -0.00005 0.00000 -0.00005 0.00718 D29 -3.13589 0.00000 -0.00004 0.00000 -0.00003 -3.13593 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.040524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,11) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.3163 -DE/DX = 0.0 ! ! R11 R(8,14) 1.0751 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5323 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3192 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.7455 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6416 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.7282 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.7721 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1887 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4586 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8658 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8758 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.2829 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0679 -DE/DX = 0.0 ! ! A13 A(4,7,9) 125.0303 -DE/DX = 0.0 ! ! A14 A(4,7,11) 115.2968 -DE/DX = 0.0 ! ! A15 A(9,7,11) 119.6721 -DE/DX = 0.0 ! ! A16 A(1,8,10) 124.5339 -DE/DX = 0.0 ! ! A17 A(1,8,14) 115.5469 -DE/DX = 0.0 ! ! A18 A(10,8,14) 119.9126 -DE/DX = 0.0 ! ! A19 A(7,9,12) 121.8438 -DE/DX = 0.0 ! ! A20 A(7,9,13) 121.7805 -DE/DX = 0.0 ! ! A21 A(12,9,13) 116.3754 -DE/DX = 0.0 ! ! A22 A(8,10,15) 121.7768 -DE/DX = 0.0 ! ! A23 A(8,10,16) 121.9614 -DE/DX = 0.0 ! ! A24 A(15,10,16) 116.2618 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -67.0348 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 50.2753 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 170.6104 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 175.8903 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -66.7997 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 53.5354 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 54.6686 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 171.9786 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -67.6862 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 0.607 -DE/DX = 0.0 ! ! D11 D(2,1,8,14) 179.6703 -DE/DX = 0.0 ! ! D12 D(3,1,8,10) 118.5596 -DE/DX = 0.0 ! ! D13 D(3,1,8,14) -62.3771 -DE/DX = 0.0 ! ! D14 D(4,1,8,10) -120.8503 -DE/DX = 0.0 ! ! D15 D(4,1,8,14) 58.213 -DE/DX = 0.0 ! ! D16 D(1,4,7,9) 117.2058 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -62.4677 -DE/DX = 0.0 ! ! D18 D(5,4,7,9) -4.5218 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 175.8046 -DE/DX = 0.0 ! ! D20 D(6,4,7,9) -122.8153 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 57.5112 -DE/DX = 0.0 ! ! D22 D(4,7,9,12) -179.8506 -DE/DX = 0.0 ! ! D23 D(4,7,9,13) 0.3314 -DE/DX = 0.0 ! ! D24 D(11,7,9,12) -0.1903 -DE/DX = 0.0 ! ! D25 D(11,7,9,13) 179.9917 -DE/DX = 0.0 ! ! D26 D(1,8,10,15) 179.4396 -DE/DX = 0.0 ! ! D27 D(1,8,10,16) -0.6484 -DE/DX = 0.0 ! ! D28 D(14,8,10,15) 0.4146 -DE/DX = 0.0 ! ! D29 D(14,8,10,16) -179.6734 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543227 0.175927 -0.237451 2 1 0 -0.265637 -0.870907 -0.183455 3 1 0 0.024294 0.704941 0.524127 4 6 0 -2.056708 0.323223 0.079301 5 1 0 -2.633127 -0.138799 -0.713496 6 1 0 -2.268932 -0.211563 1.001200 7 6 0 -2.458410 1.768659 0.244118 8 6 0 -0.200880 0.724294 -1.600355 9 6 0 -3.315403 2.407172 -0.524620 10 6 0 0.341297 0.021920 -2.572662 11 1 0 -1.984222 2.288034 1.060132 12 1 0 -3.562591 3.439021 -0.361892 13 1 0 -3.807647 1.922455 -1.347555 14 1 0 -0.443555 1.759716 -1.757846 15 1 0 0.558759 0.455826 -3.530160 16 1 0 0.592290 -1.016292 -2.452960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084359 0.000000 3 H 1.087169 1.751579 0.000000 4 C 1.553272 2.168623 2.161978 0.000000 5 H 2.166415 2.534154 3.050490 1.083628 0.000000 6 H 2.159274 2.418954 2.515246 1.086708 1.754456 7 C 2.537051 3.458090 2.715459 1.509243 2.141482 8 C 1.508448 2.134588 2.136470 2.534995 2.728969 9 C 3.570137 4.490353 3.892433 2.508361 2.642564 10 C 2.501861 2.621797 3.187022 3.588052 3.511342 11 H 2.867261 3.805123 2.612972 2.197218 3.075118 12 H 4.447452 5.429294 4.596300 3.488629 3.713263 13 H 3.865117 4.658738 4.435009 2.767534 2.455666 14 H 2.197708 3.070918 2.557114 2.835645 3.080462 15 H 3.483482 3.693275 4.096944 4.459423 4.298291 16 H 2.760301 2.430602 3.485442 3.901774 3.768162 6 7 8 9 10 6 H 0.000000 7 C 2.128462 0.000000 8 C 3.452645 3.096647 0.000000 9 C 3.206400 1.316470 3.699937 0.000000 10 C 4.431738 4.338629 1.316308 4.822381 0.000000 11 H 2.516450 1.077258 3.564237 2.073083 4.872423 12 H 4.105891 2.092027 4.494957 1.073450 5.639541 13 H 3.526801 2.092252 3.808971 1.074467 4.725109 14 H 3.851009 2.840348 1.075078 3.191795 2.073609 15 H 5.382794 5.007196 2.091237 5.277325 1.073483 16 H 4.556907 4.933250 2.094205 5.541540 1.074807 11 12 13 14 15 11 H 0.000000 12 H 2.416231 0.000000 13 H 3.042283 1.825256 0.000000 14 H 3.254808 3.807511 3.392924 0.000000 15 H 5.558284 5.993572 5.097084 2.417821 0.000000 16 H 5.467980 6.440918 5.405330 3.043415 1.824449 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 0.702822 -0.958172 0.262547 2 1 0 1.362723 -1.659562 -0.235866 3 1 0 0.536068 -1.326005 1.271918 4 6 0 -0.659675 -0.916462 -0.482112 5 1 0 -0.515417 -0.482915 -1.464698 6 1 0 -1.010127 -1.936397 -0.615717 7 6 0 -1.697010 -0.135473 0.287177 8 6 0 1.352468 0.402120 0.317152 9 6 0 -2.275860 0.969770 -0.132899 10 6 0 2.537775 0.683534 -0.181366 11 1 0 -1.955654 -0.539536 1.251708 12 1 0 -3.007509 1.486145 0.458997 13 1 0 -2.043377 1.402334 -1.088576 14 1 0 0.772723 1.174132 0.790105 15 1 0 2.954639 1.671183 -0.125340 16 1 0 3.142805 -0.061274 -0.665526 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073552 1.9302523 1.6596091 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53736 1.59661 1.63880 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77061 2.01321 2.08158 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462606 0.393963 0.383745 0.248866 -0.041341 -0.044834 2 H 0.393963 0.491671 -0.023284 -0.037509 -0.000745 -0.002192 3 H 0.383745 -0.023284 0.514254 -0.048715 0.003157 -0.000457 4 C 0.248866 -0.037509 -0.048715 5.455944 0.388731 0.386853 5 H -0.041341 -0.000745 0.003157 0.388731 0.489417 -0.021920 6 H -0.044834 -0.002192 -0.000457 0.386853 -0.021920 0.503821 7 C -0.091478 0.003525 -0.001454 0.270157 -0.048856 -0.048691 8 C 0.265659 -0.050608 -0.048367 -0.090468 -0.000314 0.004085 9 C 0.000615 -0.000048 0.000180 -0.078899 0.001849 0.001060 10 C -0.080358 0.001973 0.000664 0.000540 0.000863 -0.000026 11 H 0.000038 -0.000037 0.001978 -0.040631 0.002209 -0.000655 12 H -0.000071 0.000001 0.000000 0.002579 0.000054 -0.000063 13 H 0.000001 0.000000 0.000006 -0.001786 0.002247 0.000055 14 H -0.039531 0.002173 -0.000048 -0.001727 0.000339 0.000020 15 H 0.002671 0.000058 -0.000066 -0.000070 -0.000011 0.000001 16 H -0.001840 0.002396 0.000083 0.000012 0.000046 -0.000001 7 8 9 10 11 12 1 C -0.091478 0.265659 0.000615 -0.080358 0.000038 -0.000071 2 H 0.003525 -0.050608 -0.000048 0.001973 -0.000037 0.000001 3 H -0.001454 -0.048367 0.000180 0.000664 0.001978 0.000000 4 C 0.270157 -0.090468 -0.078899 0.000540 -0.040631 0.002579 5 H -0.048856 -0.000314 0.001849 0.000863 0.002209 0.000054 6 H -0.048691 0.004085 0.001060 -0.000026 -0.000655 -0.000063 7 C 5.288898 -0.000170 0.541977 0.000198 0.397757 -0.051579 8 C -0.000170 5.290711 0.000109 0.544568 0.000154 0.000002 9 C 0.541977 0.000109 5.195651 0.000054 -0.041058 0.395995 10 C 0.000198 0.544568 0.000054 5.195732 0.000000 0.000000 11 H 0.397757 0.000154 -0.041058 0.000000 0.460406 -0.002096 12 H -0.051579 0.000002 0.395995 0.000000 -0.002096 0.466343 13 H -0.054379 0.000066 0.399408 0.000004 0.002299 -0.021369 14 H 0.004261 0.394985 0.001674 -0.038969 0.000078 0.000035 15 H 0.000001 -0.051774 0.000000 0.396778 0.000000 0.000000 16 H -0.000001 -0.054819 0.000000 0.399797 0.000000 0.000000 13 14 15 16 1 C 0.000001 -0.039531 0.002671 -0.001840 2 H 0.000000 0.002173 0.000058 0.002396 3 H 0.000006 -0.000048 -0.000066 0.000083 4 C -0.001786 -0.001727 -0.000070 0.000012 5 H 0.002247 0.000339 -0.000011 0.000046 6 H 0.000055 0.000020 0.000001 -0.000001 7 C -0.054379 0.004261 0.000001 -0.000001 8 C 0.000066 0.394985 -0.051774 -0.054819 9 C 0.399408 0.001674 0.000000 0.000000 10 C 0.000004 -0.038969 0.396778 0.399797 11 H 0.002299 0.000078 0.000000 0.000000 12 H -0.021369 0.000035 0.000000 0.000000 13 H 0.464953 0.000050 0.000000 0.000000 14 H 0.000050 0.441875 -0.001941 0.002189 15 H 0.000000 -0.001941 0.467843 -0.021972 16 H 0.000000 0.002189 -0.021972 0.472546 Mulliken charges: 1 1 C -0.458710 2 H 0.218664 3 H 0.218324 4 C -0.453877 5 H 0.224274 6 H 0.222944 7 C -0.210167 8 C -0.203821 9 C -0.418568 10 C -0.421818 11 H 0.219558 12 H 0.210168 13 H 0.208445 14 H 0.234538 15 H 0.208481 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021723 4 C -0.006658 7 C 0.009391 8 C 0.030717 9 C 0.000045 10 C -0.011773 Electronic spatial extent (au): = 772.0257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= -0.2969 Z= 0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0494 YY= -37.4375 ZZ= -39.2189 XY= -0.8900 XZ= -2.1012 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4644 ZZ= -0.3170 XY= -0.8900 XZ= -2.1012 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7515 YYY= 0.4734 ZZZ= 0.0853 XYY= 0.1303 XXY= 4.9258 XXZ= -1.0521 XZZ= -4.0061 YZZ= -0.8155 YYZ= -0.1326 XYZ= 1.8094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8134 YYYY= -212.9041 ZZZZ= -90.0035 XXXY= -11.2196 XXXZ= -30.2880 YYYX= 2.8061 YYYZ= 1.4225 ZZZX= -2.5793 ZZZY= -2.9704 XXYY= -148.5268 XXZZ= -145.8700 YYZZ= -50.9611 XXYZ= 1.3004 YYXZ= 0.0217 ZZXY= -3.3538 N-N= 2.176643558825D+02 E-N=-9.735454753723D+02 KE= 2.312810183813D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|JS4211|24-Nov-2013 |0||# opt hf/3-21g geom=connectivity||JS_react_gauche_opt||0,1|C,-0.54 32270494,0.1759266591,-0.2374513449|H,-0.2656366173,-0.8709074948,-0.1 834554159|H,0.0242938675,0.7049408143,0.5241269727|C,-2.0567080433,0.3 232230546,0.0793008613|H,-2.6331268379,-0.1387986947,-0.7134961619|H,- 2.2689324141,-0.2115628559,1.001200157|C,-2.4584101112,1.7686585753,0. 2441179262|C,-0.2008801096,0.7242942352,-1.6003552467|C,-3.315402681,2 .4071723211,-0.5246195118|C,0.3412966813,0.0219197764,-2.5726621768|H, -1.9842220407,2.2880341702,1.0601322422|H,-3.5625910449,3.4390213848,- 0.36189194|H,-3.8076467695,1.9224548081,-1.3475553264|H,-0.4435553867, 1.7597155105,-1.7578457766|H,0.5587590965,0.4558257266,-3.5301597351|H ,0.5922902003,-1.0162920406,-2.4529598533||Version=EM64W-G09RevD.01|St ate=1-A|HF=-231.6926612|RMSD=7.032e-009|RMSF=2.843e-006|Dipole=-0.0185 003,-0.0274154,0.1298535|Quadrupole=-1.9193065,1.3059688,0.6133377,-0. 6034402,0.7939123,-0.0106703|PG=C01 [X(C6H10)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 11:51:21 2013.