Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_H L.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70277 0.95808 -0.26264 C 0.65964 0.91635 0.48222 H -1.36266 1.65956 0.23564 H -0.53578 1.3258 -1.27201 H 1.00995 1.93631 0.61602 H 0.5152 0.48262 1.46469 C 1.69713 0.1356 -0.28706 C 2.27586 -0.96978 0.13281 H 1.95596 0.53991 -1.25144 H 3.00767 -1.48597 -0.45905 H 2.0431 -1.40265 1.08828 C -1.35251 -0.40214 -0.31717 C -2.53786 -0.68341 0.18131 H -0.77275 -1.17427 -0.78989 H -2.95472 -1.67107 0.12554 H -3.14284 0.0615 0.66536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,3) 1.0844 estimate D2E/DX2 ! ! R3 R(1,4) 1.0872 estimate D2E/DX2 ! ! R4 R(1,12) 1.5084 estimate D2E/DX2 ! ! R5 R(2,5) 1.0867 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,7) 1.5092 estimate D2E/DX2 ! ! R8 R(7,8) 1.3165 estimate D2E/DX2 ! ! R9 R(7,9) 1.0773 estimate D2E/DX2 ! ! R10 R(8,10) 1.0735 estimate D2E/DX2 ! ! R11 R(8,11) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.317 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6383 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.7724 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5361 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.7446 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.7306 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.4556 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.185 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.8651 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.8796 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.0685 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.2859 estimate D2E/DX2 ! ! A13 A(2,7,8) 125.0298 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.2978 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6715 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.844 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.7802 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3756 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.5336 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5469 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9128 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.777 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9606 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2624 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -50.2591 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 67.0517 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -170.5926 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 66.8173 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -175.8719 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -53.5162 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -171.9601 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -54.6493 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 67.7064 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 120.8443 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -58.2096 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -0.6098 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -179.6638 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -118.568 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 62.3781 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -117.1947 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 62.4735 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 122.8301 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -57.5017 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 4.5299 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -175.8019 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.8529 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -0.3294 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1981 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9841 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.4261 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.6497 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4109 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.665 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702767 0.958082 -0.262641 2 6 0 0.659636 0.916354 0.482222 3 1 0 -1.362661 1.659562 0.235643 4 1 0 -0.535784 1.325797 -1.272014 5 1 0 1.009946 1.936311 0.616016 6 1 0 0.515199 0.482623 1.464693 7 6 0 1.697132 0.135602 -0.287059 8 6 0 2.275855 -0.969784 0.132812 9 1 0 1.955961 0.539906 -1.251439 10 1 0 3.007667 -1.485971 -0.459050 11 1 0 2.043101 -1.402654 1.088279 12 6 0 -1.352514 -0.402137 -0.317171 13 6 0 -2.537861 -0.683407 0.181314 14 1 0 -0.772748 -1.174266 -0.789895 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142843 0.061503 0.665364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553288 0.000000 3 H 1.084353 2.168604 0.000000 4 H 1.087167 2.161947 1.751615 0.000000 5 H 2.159249 1.086706 2.418789 2.515286 0.000000 6 H 2.166376 1.083620 2.534188 3.050422 1.754490 7 C 2.537043 1.509227 3.458035 2.715255 2.128455 8 C 3.570048 2.508340 4.490305 3.892113 3.206462 9 H 2.867304 2.197215 3.805036 2.612822 2.516402 10 H 4.447392 3.488612 5.429249 4.595975 4.105931 11 H 3.864952 2.767505 4.658688 4.434645 3.526915 12 C 1.508423 2.534994 2.134551 2.136476 3.452592 13 C 2.501830 3.588003 2.621746 3.187064 4.431571 14 H 2.197681 2.835612 3.070880 2.557128 3.851009 15 H 3.483453 4.459326 3.693226 4.097029 5.382600 16 H 2.760256 3.901686 2.430535 3.485488 4.556642 6 7 8 9 10 6 H 0.000000 7 C 2.141500 0.000000 8 C 2.642594 1.316469 0.000000 9 H 3.075134 1.077257 2.073076 0.000000 10 H 3.713293 2.092028 1.073451 2.416225 0.000000 11 H 2.455696 2.092243 1.074462 3.042271 1.825255 12 C 2.728771 3.096838 3.699969 3.564591 4.495108 13 C 3.511106 4.338815 4.822472 4.872752 5.639774 14 H 3.080139 2.840582 3.191737 3.255344 3.807644 15 H 4.297919 5.007401 5.277387 5.558715 5.993838 16 H 3.767962 4.933351 5.541611 5.468163 6.441098 11 12 13 14 15 11 H 0.000000 12 C 3.808743 0.000000 13 C 4.724947 1.316301 0.000000 14 H 3.392449 1.075072 2.073599 0.000000 15 H 5.096780 2.091235 1.073485 2.417818 0.000000 16 H 5.405241 2.094186 1.074801 3.043395 1.824452 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 -0.702767 0.958082 -0.262641 2 6 0 0.659636 0.916354 0.482222 3 1 0 -1.362661 1.659562 0.235643 4 1 0 -0.535784 1.325797 -1.272014 5 1 0 1.009946 1.936311 0.616016 6 1 0 0.515199 0.482623 1.464693 7 6 0 1.697132 0.135602 -0.287059 8 6 0 2.275855 -0.969784 0.132812 9 1 0 1.955961 0.539906 -1.251439 10 1 0 3.007667 -1.485971 -0.459050 11 1 0 2.043101 -1.402654 1.088279 12 6 0 -1.352514 -0.402137 -0.317171 13 6 0 -2.537861 -0.683407 0.181314 14 1 0 -0.772748 -1.174266 -0.789895 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142843 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079996 1.9301780 1.6595836 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648732217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609140099 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18375 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54630 -0.47254 -0.46008 -0.43076 Alpha occ. eigenvalues -- -0.42870 -0.39131 -0.36968 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03389 0.11778 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17744 0.18532 0.19425 Alpha virt. eigenvalues -- 0.19713 0.20485 0.23476 0.29617 0.30828 Alpha virt. eigenvalues -- 0.37470 0.38058 0.49146 0.49637 0.52749 Alpha virt. eigenvalues -- 0.53627 0.55806 0.58051 0.61915 0.63037 Alpha virt. eigenvalues -- 0.64234 0.66512 0.68013 0.69391 0.70683 Alpha virt. eigenvalues -- 0.72680 0.76248 0.84179 0.85553 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89829 0.90784 0.93345 0.94107 Alpha virt. eigenvalues -- 0.94858 0.98075 0.99096 1.00421 1.07889 Alpha virt. eigenvalues -- 1.14623 1.15598 1.24297 1.28950 1.39076 Alpha virt. eigenvalues -- 1.42139 1.48844 1.51409 1.57836 1.63382 Alpha virt. eigenvalues -- 1.68714 1.71514 1.81149 1.85460 1.87400 Alpha virt. eigenvalues -- 1.89776 1.96322 1.99665 2.00362 2.06602 Alpha virt. eigenvalues -- 2.10225 2.19123 2.20765 2.25228 2.25892 Alpha virt. eigenvalues -- 2.35240 2.38459 2.44551 2.50474 2.51711 Alpha virt. eigenvalues -- 2.58183 2.62382 2.79507 2.80843 2.89540 Alpha virt. eigenvalues -- 2.91163 4.12436 4.14805 4.19064 4.34167 Alpha virt. eigenvalues -- 4.42721 4.50698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064342 0.346128 0.364089 0.367100 -0.036942 -0.036833 2 C 0.346128 5.050844 -0.029125 -0.045326 0.360655 0.367778 3 H 0.364089 -0.029125 0.594725 -0.034806 -0.003793 -0.002006 4 H 0.367100 -0.045326 -0.034806 0.601700 -0.001906 0.005884 5 H -0.036942 0.360655 -0.003793 -0.001906 0.600799 -0.033928 6 H -0.036833 0.367778 -0.002006 0.005884 -0.033928 0.585842 7 C -0.047644 0.403857 0.004438 -0.005786 -0.033336 -0.038789 8 C -0.002054 -0.035704 -0.000089 0.000288 0.001384 -0.006640 9 H -0.001330 -0.058918 -0.000072 0.004520 -0.002279 0.005510 10 H -0.000137 0.005513 0.000004 0.000003 -0.000230 0.000056 11 H 0.000264 -0.013598 -0.000010 0.000030 0.000179 0.006952 12 C 0.398325 -0.047685 -0.039352 -0.035586 0.005492 -0.002364 13 C -0.034995 -0.001647 -0.006398 0.000533 -0.000020 0.001739 14 H -0.059337 -0.003631 0.005615 -0.001231 0.000070 0.000063 15 H 0.005517 -0.000131 0.000043 -0.000234 0.000004 -0.000062 16 H -0.013637 0.000169 0.007405 0.000220 -0.000019 0.000071 7 8 9 10 11 12 1 C -0.047644 -0.002054 -0.001330 -0.000137 0.000264 0.398325 2 C 0.403857 -0.035704 -0.058918 0.005513 -0.013598 -0.047685 3 H 0.004438 -0.000089 -0.000072 0.000004 -0.000010 -0.039352 4 H -0.005786 0.000288 0.004520 0.000003 0.000030 -0.035586 5 H -0.033336 0.001384 -0.002279 -0.000230 0.000179 0.005492 6 H -0.038789 -0.006640 0.005510 0.000056 0.006952 -0.002364 7 C 4.755224 0.694985 0.368516 -0.025161 -0.034598 -0.004698 8 C 0.694985 4.994782 -0.049101 0.365884 0.370990 0.000251 9 H 0.368516 -0.049101 0.612301 -0.009058 0.006637 -0.000468 10 H -0.025161 0.365884 -0.009058 0.571038 -0.045459 -0.000036 11 H -0.034598 0.370990 0.006637 -0.045459 0.570925 0.000060 12 C -0.004698 0.000251 -0.000468 -0.000036 0.000060 4.759309 13 C 0.000240 0.000183 -0.000012 0.000001 -0.000015 0.696106 14 H 0.008767 0.002921 0.000161 0.000047 0.000088 0.368317 15 H 0.000003 0.000003 0.000000 0.000000 0.000000 -0.026528 16 H 0.000010 -0.000002 0.000000 0.000000 0.000000 -0.034574 13 14 15 16 1 C -0.034995 -0.059337 0.005517 -0.013637 2 C -0.001647 -0.003631 -0.000131 0.000169 3 H -0.006398 0.005615 0.000043 0.007405 4 H 0.000533 -0.001231 -0.000234 0.000220 5 H -0.000020 0.000070 0.000004 -0.000019 6 H 0.001739 0.000063 -0.000062 0.000071 7 C 0.000240 0.008767 0.000003 0.000010 8 C 0.000183 0.002921 0.000003 -0.000002 9 H -0.000012 0.000161 0.000000 0.000000 10 H 0.000001 0.000047 0.000000 0.000000 11 H -0.000015 0.000088 0.000000 0.000000 12 C 0.696106 0.368317 -0.026528 -0.034574 13 C 4.997295 -0.046920 0.368021 0.369150 14 H -0.046920 0.593129 -0.008497 0.006398 15 H 0.368021 -0.008497 0.571585 -0.046152 16 H 0.369150 0.006398 -0.046152 0.578653 Mulliken charges: 1 1 C -0.312856 2 C -0.299181 3 H 0.139332 4 H 0.144596 5 H 0.143866 6 H 0.146726 7 C -0.046028 8 C -0.338081 9 H 0.123593 10 H 0.137534 11 H 0.137554 12 C -0.036569 13 C -0.343260 14 H 0.134039 15 H 0.136428 16 H 0.132307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028928 2 C -0.008588 7 C 0.077565 8 C -0.062994 12 C 0.097470 13 C -0.074524 Electronic spatial extent (au): = 769.8532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1666 Y= 0.3533 Z= -0.0786 Tot= 0.3984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0785 YY= -36.6563 ZZ= -38.0416 XY= -0.6052 XZ= -1.6773 YZ= -0.1271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1530 YY= 1.2691 ZZ= -0.1161 XY= -0.6052 XZ= -1.6773 YZ= -0.1271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8435 YYY= -0.1067 ZZZ= -0.2195 XYY= -0.1625 XXY= -3.5129 XXZ= 0.5110 XZZ= 3.2174 YZZ= 0.7197 YYZ= 0.0092 XYZ= -1.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9891 YYYY= -213.6934 ZZZZ= -91.1964 XXXY= -8.4222 XXXZ= -23.9253 YYYX= 3.4414 YYYZ= 1.1478 ZZZX= -1.3468 ZZZY= -2.0997 XXYY= -149.1256 XXZZ= -142.7489 YYZZ= -51.2122 XXYZ= 1.4400 YYXZ= 0.2733 ZZXY= -2.7057 N-N= 2.176648732217D+02 E-N=-9.775657477646D+02 KE= 2.325029840700D+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 0.004466879 -0.010902878 0.006683445 2 6 -0.001408629 -0.004637424 -0.013268602 3 1 -0.005206949 0.005638298 0.003049175 4 1 0.001058976 0.003633472 -0.007652789 5 1 0.002346098 0.007883596 0.001625815 6 1 -0.000440844 -0.002814192 0.007882390 7 6 -0.011831253 0.015297869 0.005813540 8 6 0.005910158 -0.009876923 0.002423816 9 1 0.002560266 0.003492818 -0.009322086 10 1 0.006850168 -0.005001245 -0.005380658 11 1 -0.002141671 -0.003932225 0.008892736 12 6 0.012417890 0.014965057 -0.004307128 13 6 -0.010233988 -0.003757961 0.004027606 14 1 0.005341458 -0.007811876 -0.004538493 15 1 -0.004107080 -0.009179003 -0.000381859 16 1 -0.005581479 0.007002617 0.004453090 ------------------------------------------------------------------- Cartesian Forces: Max 0.015297869 RMS 0.007011502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022355498 RMS 0.005363218 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04157 0.05425 0.05439 0.09172 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27373 0.31428 0.31509 Eigenvalues --- 0.35142 0.35196 0.35474 0.35560 0.36328 Eigenvalues --- 0.36596 0.36630 0.36672 0.36793 0.36797 Eigenvalues --- 0.62819 0.62862 RFO step: Lambda=-4.38987551D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03805398 RMS(Int)= 0.00020211 Iteration 2 RMS(Cart)= 0.00033896 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93529 0.00097 0.00000 0.00349 0.00349 2.93878 R2 2.04913 0.00822 0.00000 0.02288 0.02288 2.07201 R3 2.05445 0.00850 0.00000 0.02388 0.02388 2.07833 R4 2.85051 -0.00014 0.00000 -0.00043 -0.00043 2.85008 R5 2.05358 0.00836 0.00000 0.02345 0.02345 2.07702 R6 2.04775 0.00833 0.00000 0.02315 0.02315 2.07089 R7 2.85203 -0.00031 0.00000 -0.00096 -0.00096 2.85106 R8 2.48777 0.02236 0.00000 0.03534 0.03534 2.52311 R9 2.03572 0.01027 0.00000 0.02793 0.02793 2.06365 R10 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R11 2.03044 0.00996 0.00000 0.02683 0.02683 2.05727 R12 2.48745 0.02227 0.00000 0.03519 0.03519 2.52264 R13 2.03159 0.01049 0.00000 0.02832 0.02832 2.05991 R14 2.02859 0.01006 0.00000 0.02702 0.02702 2.05561 R15 2.03108 0.01000 0.00000 0.02697 0.02697 2.05805 A1 1.90794 -0.00083 0.00000 -0.00150 -0.00154 1.90640 A2 1.89610 -0.00131 0.00000 -0.00525 -0.00531 1.89079 A3 1.95080 0.00428 0.00000 0.02239 0.02235 1.97314 A4 1.87686 0.00008 0.00000 -0.01090 -0.01094 1.86592 A5 1.91541 -0.00142 0.00000 -0.00463 -0.00469 1.91072 A6 1.91516 -0.00096 0.00000 -0.00139 -0.00142 1.91374 A7 1.89291 -0.00153 0.00000 -0.00802 -0.00804 1.88487 A8 1.90564 -0.00053 0.00000 0.00204 0.00199 1.90762 A9 1.95241 0.00428 0.00000 0.02218 0.02213 1.97454 A10 1.88285 0.00013 0.00000 -0.00998 -0.01002 1.87283 A11 1.90360 -0.00089 0.00000 -0.00240 -0.00239 1.90122 A12 1.92485 -0.00160 0.00000 -0.00503 -0.00515 1.91971 A13 2.18218 0.00174 0.00000 0.00776 0.00775 2.18994 A14 2.01233 -0.00052 0.00000 -0.00172 -0.00172 2.01060 A15 2.08866 -0.00123 0.00000 -0.00604 -0.00604 2.08262 A16 2.12658 0.00035 0.00000 0.00214 0.00214 2.12872 A17 2.12547 -0.00023 0.00000 -0.00142 -0.00142 2.12404 A18 2.03114 -0.00012 0.00000 -0.00073 -0.00073 2.03041 A19 2.17352 0.00129 0.00000 0.00576 0.00576 2.17928 A20 2.01667 -0.00021 0.00000 -0.00025 -0.00025 2.01642 A21 2.09287 -0.00108 0.00000 -0.00552 -0.00552 2.08736 A22 2.12541 0.00040 0.00000 0.00246 0.00246 2.12787 A23 2.12861 -0.00029 0.00000 -0.00179 -0.00179 2.12682 A24 2.02916 -0.00011 0.00000 -0.00067 -0.00067 2.02849 D1 -0.87719 0.00103 0.00000 0.01427 0.01426 -0.86293 D2 1.17027 0.00003 0.00000 -0.00106 -0.00108 1.16919 D3 -2.97740 0.00049 0.00000 0.00876 0.00881 -2.96859 D4 1.16618 -0.00008 0.00000 -0.00259 -0.00260 1.16358 D5 -3.06954 -0.00108 0.00000 -0.01792 -0.01794 -3.08748 D6 -0.93403 -0.00062 0.00000 -0.00810 -0.00805 -0.94208 D7 -3.00127 0.00057 0.00000 0.00639 0.00636 -2.99491 D8 -0.95381 -0.00044 0.00000 -0.00894 -0.00898 -0.96279 D9 1.18170 0.00003 0.00000 0.00089 0.00091 1.18261 D10 2.10913 0.00010 0.00000 0.00075 0.00074 2.10987 D11 -1.01595 0.00012 0.00000 0.00145 0.00143 -1.01452 D12 -0.01064 -0.00072 0.00000 -0.00906 -0.00905 -0.01970 D13 -3.13572 -0.00070 0.00000 -0.00836 -0.00835 3.13911 D14 -2.06940 0.00060 0.00000 0.00781 0.00782 -2.06158 D15 1.08870 0.00062 0.00000 0.00851 0.00852 1.09722 D16 -2.04543 -0.00038 0.00000 -0.01148 -0.01146 -2.05689 D17 1.09037 -0.00043 0.00000 -0.01384 -0.01383 1.07654 D18 2.14379 -0.00058 0.00000 -0.01386 -0.01385 2.12994 D19 -1.00359 -0.00063 0.00000 -0.01622 -0.01622 -1.01982 D20 0.07906 0.00075 0.00000 0.00275 0.00273 0.08179 D21 -3.06832 0.00070 0.00000 0.00038 0.00036 -3.06796 D22 3.13902 -0.00004 0.00000 -0.00174 -0.00174 3.13729 D23 -0.00575 -0.00009 0.00000 -0.00290 -0.00290 -0.00865 D24 0.00346 0.00001 0.00000 0.00071 0.00071 0.00416 D25 -3.14132 -0.00004 0.00000 -0.00046 -0.00046 3.14141 D26 -3.13158 0.00002 0.00000 0.00080 0.00080 -3.13078 D27 0.01134 0.00004 0.00000 0.00135 0.00135 0.01269 D28 -0.00717 0.00001 0.00000 0.00013 0.00013 -0.00705 D29 3.13575 0.00003 0.00000 0.00068 0.00068 3.13642 Item Value Threshold Converged? Maximum Force 0.022355 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.136091 0.001800 NO RMS Displacement 0.038198 0.001200 NO Predicted change in Energy=-2.222792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707551 0.947638 -0.258375 2 6 0 0.664494 0.906232 0.472533 3 1 0 -1.366564 1.660849 0.250798 4 1 0 -0.545900 1.331820 -1.276138 5 1 0 1.008123 1.941346 0.608589 6 1 0 0.530390 0.473457 1.470355 7 6 0 1.717287 0.136706 -0.286209 8 6 0 2.329289 -0.969248 0.143907 9 1 0 1.971181 0.540914 -1.268401 10 1 0 3.079683 -1.481727 -0.453931 11 1 0 2.106112 -1.405225 1.116171 12 6 0 -1.381547 -0.399880 -0.326057 13 6 0 -2.584951 -0.677479 0.180669 14 1 0 -0.810005 -1.186898 -0.818162 15 1 0 -3.022182 -1.671221 0.112999 16 1 0 -3.185263 0.079164 0.683863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555136 0.000000 3 H 1.096461 2.178029 0.000000 4 H 1.099804 2.168878 1.764450 0.000000 5 H 2.163936 1.099114 2.417815 2.517679 0.000000 6 H 2.178498 1.095869 2.548657 3.072201 1.767928 7 C 2.556995 1.508719 3.481598 2.744135 2.135486 8 C 3.613679 2.529222 4.537418 3.946917 3.230010 9 H 2.891570 2.207201 3.834418 2.638425 2.532150 10 H 4.503687 3.520486 5.490131 4.662287 4.139775 11 H 3.916891 2.799173 4.712659 4.499748 3.558477 12 C 1.508196 2.555379 2.139997 2.144702 3.473532 13 C 2.521586 3.626599 2.637643 3.212055 4.466715 14 H 2.209095 2.867270 3.092264 2.573603 3.889359 15 H 3.514805 4.512661 3.723271 4.132787 5.435035 16 H 2.789465 3.943264 2.448864 3.518094 4.588886 6 7 8 9 10 6 H 0.000000 7 C 2.146542 0.000000 8 C 2.660245 1.335170 0.000000 9 H 3.095354 1.092039 2.098439 0.000000 10 H 3.744932 2.122164 1.087720 2.446062 0.000000 11 H 2.477457 2.120237 1.088661 3.080885 1.849030 12 C 2.765017 3.145200 3.783563 3.607477 4.592310 13 C 3.562765 4.403422 4.923032 4.933825 5.756528 14 H 3.129017 2.902087 3.290610 3.305003 3.917813 15 H 4.366100 5.088274 5.397403 5.633425 6.131074 16 H 3.818392 4.997934 5.639238 5.532943 6.555951 11 12 13 14 15 11 H 0.000000 12 C 3.905701 0.000000 13 C 4.838476 1.334921 0.000000 14 H 3.506144 1.090057 2.099430 0.000000 15 H 5.232256 2.121500 1.087784 2.448541 0.000000 16 H 5.512617 2.121983 1.089075 3.082343 1.848331 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 -0.709607 0.948216 -0.253799 2 6 0 0.664040 0.907270 0.474121 3 1 0 -1.368896 1.658692 0.258830 4 1 0 -0.550810 1.335671 -1.270770 5 1 0 1.006002 1.942630 0.612484 6 1 0 0.532838 0.471333 1.470953 7 6 0 1.716690 0.141951 -0.289060 8 6 0 2.331672 -0.964095 0.136544 9 1 0 1.967767 0.549503 -1.270595 10 1 0 3.081777 -1.473409 -0.464352 11 1 0 2.111350 -1.403328 1.107994 12 6 0 -1.381205 -0.400369 -0.324011 13 6 0 -2.583022 -0.681718 0.184412 14 1 0 -0.809213 -1.184867 -0.819604 15 1 0 -3.018521 -1.676083 0.114751 16 1 0 -3.183703 0.072318 0.691065 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0450443 1.8628114 1.6129772 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5310377485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000978 -0.000642 -0.000820 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611258850 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636158 -0.002617705 0.001984357 2 6 -0.000339444 -0.001545611 -0.002823859 3 1 0.000087833 0.000551010 -0.000009593 4 1 -0.000142111 0.000435477 -0.000518258 5 1 -0.000085017 0.000431022 0.000303944 6 1 0.000078444 0.000163905 0.000601581 7 6 -0.001071229 -0.000040844 0.001911976 8 6 -0.000204859 0.000822639 -0.000771691 9 1 0.000406991 -0.000642125 -0.000228972 10 1 -0.000283576 0.000541828 0.000126152 11 1 -0.000216685 0.000318342 -0.000218148 12 6 -0.000234439 0.002071841 0.000390857 13 6 0.000972658 -0.000355116 -0.000534358 14 1 -0.000417808 -0.000586421 0.000153465 15 1 0.000371914 0.000413408 -0.000220083 16 1 0.000441169 0.000038349 -0.000147368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823859 RMS 0.000883340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026117 RMS 0.000606950 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3671D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.00655 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09392 Eigenvalues --- 0.12853 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21774 0.21976 Eigenvalues --- 0.22000 0.22011 0.27313 0.30932 0.31472 Eigenvalues --- 0.34849 0.35181 0.35425 0.35523 0.36322 Eigenvalues --- 0.36565 0.36645 0.36700 0.36795 0.37709 Eigenvalues --- 0.62841 0.66922 RFO step: Lambda=-1.02322029D-04 EMin= 2.29944947D-03 Quartic linear search produced a step of -0.02028. Iteration 1 RMS(Cart)= 0.01818176 RMS(Int)= 0.00013101 Iteration 2 RMS(Cart)= 0.00023782 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93878 -0.00203 -0.00007 -0.00710 -0.00717 2.93161 R2 2.07201 0.00030 -0.00046 0.00179 0.00132 2.07333 R3 2.07833 0.00061 -0.00048 0.00270 0.00222 2.08054 R4 2.85008 -0.00190 0.00001 -0.00593 -0.00592 2.84416 R5 2.07702 0.00042 -0.00048 0.00214 0.00166 2.07869 R6 2.07089 0.00047 -0.00047 0.00228 0.00181 2.07270 R7 2.85106 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R8 2.52311 -0.00200 -0.00072 -0.00162 -0.00234 2.52076 R9 2.06365 0.00006 -0.00057 0.00133 0.00077 2.06442 R10 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 R11 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R12 2.52264 -0.00198 -0.00071 -0.00160 -0.00231 2.52032 R13 2.05991 0.00014 -0.00057 0.00155 0.00097 2.06088 R14 2.05561 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R15 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 A1 1.90640 -0.00033 0.00003 -0.00126 -0.00124 1.90516 A2 1.89079 -0.00001 0.00011 -0.00096 -0.00085 1.88994 A3 1.97314 0.00045 -0.00045 0.00383 0.00337 1.97651 A4 1.86592 -0.00012 0.00022 -0.00411 -0.00388 1.86204 A5 1.91072 0.00024 0.00010 0.00399 0.00408 1.91479 A6 1.91374 -0.00026 0.00003 -0.00200 -0.00197 1.91177 A7 1.88487 -0.00030 0.00016 -0.00267 -0.00251 1.88237 A8 1.90762 0.00011 -0.00004 0.00145 0.00140 1.90903 A9 1.97454 0.00031 -0.00045 0.00316 0.00271 1.97726 A10 1.87283 -0.00015 0.00020 -0.00411 -0.00390 1.86893 A11 1.90122 0.00016 0.00005 0.00175 0.00180 1.90301 A12 1.91971 -0.00015 0.00010 -0.00003 0.00007 1.91978 A13 2.18994 -0.00008 -0.00016 -0.00002 -0.00018 2.18976 A14 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A15 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A16 2.12872 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A17 2.12404 -0.00025 0.00003 -0.00160 -0.00157 2.12247 A18 2.03041 0.00044 0.00001 0.00268 0.00270 2.03311 A19 2.17928 -0.00002 -0.00012 0.00017 0.00005 2.17933 A20 2.01642 0.00074 0.00001 0.00454 0.00455 2.02097 A21 2.08736 -0.00073 0.00011 -0.00468 -0.00457 2.08278 A22 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A23 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A24 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 D1 -0.86293 0.00033 -0.00029 -0.01873 -0.01902 -0.88195 D2 1.16919 0.00004 0.00002 -0.02430 -0.02428 1.14491 D3 -2.96859 0.00015 -0.00018 -0.02108 -0.02126 -2.98985 D4 1.16358 0.00000 0.00005 -0.02482 -0.02477 1.13882 D5 -3.08748 -0.00029 0.00036 -0.03039 -0.03003 -3.11751 D6 -0.94208 -0.00019 0.00016 -0.02717 -0.02701 -0.96909 D7 -2.99491 -0.00005 -0.00013 -0.02553 -0.02566 -3.02057 D8 -0.96279 -0.00034 0.00018 -0.03111 -0.03092 -0.99371 D9 1.18261 -0.00023 -0.00002 -0.02789 -0.02790 1.15471 D10 2.10987 0.00004 -0.00001 0.00771 0.00771 2.11757 D11 -1.01452 0.00001 -0.00003 0.00584 0.00581 -1.00870 D12 -0.01970 -0.00002 0.00018 0.00383 0.00401 -0.01569 D13 3.13911 -0.00005 0.00017 0.00195 0.00211 3.14122 D14 -2.06158 0.00014 -0.00016 0.00764 0.00748 -2.05410 D15 1.09722 0.00011 -0.00017 0.00576 0.00559 1.10281 D16 -2.05689 -0.00017 0.00023 -0.01003 -0.00980 -2.06669 D17 1.07654 -0.00015 0.00028 -0.00882 -0.00854 1.06800 D18 2.12994 -0.00010 0.00028 -0.00991 -0.00963 2.12030 D19 -1.01982 -0.00008 0.00033 -0.00870 -0.00837 -1.02819 D20 0.08179 0.00008 -0.00006 -0.00595 -0.00601 0.07579 D21 -3.06796 0.00010 -0.00001 -0.00474 -0.00474 -3.07270 D22 3.13729 0.00015 0.00004 0.00480 0.00483 -3.14107 D23 -0.00865 0.00007 0.00006 0.00240 0.00245 -0.00620 D24 0.00416 0.00012 -0.00001 0.00349 0.00348 0.00765 D25 3.14141 0.00005 0.00001 0.00110 0.00111 -3.14067 D26 -3.13078 -0.00014 -0.00002 -0.00473 -0.00474 -3.13552 D27 0.01269 -0.00006 -0.00003 -0.00220 -0.00223 0.01046 D28 -0.00705 -0.00010 0.00000 -0.00269 -0.00270 -0.00974 D29 3.13642 -0.00002 -0.00001 -0.00017 -0.00019 3.13624 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057497 0.001800 NO RMS Displacement 0.018158 0.001200 NO Predicted change in Energy=-5.283743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709001 0.951135 -0.247846 2 6 0 0.666750 0.908345 0.467790 3 1 0 -1.365014 1.658231 0.275054 4 1 0 -0.558252 1.350849 -1.262564 5 1 0 1.015203 1.944406 0.590861 6 1 0 0.540960 0.489125 1.473501 7 6 0 1.707470 0.126913 -0.289246 8 6 0 2.324226 -0.970433 0.152134 9 1 0 1.953281 0.510488 -1.282163 10 1 0 3.069607 -1.490140 -0.444957 11 1 0 2.110706 -1.389027 1.134063 12 6 0 -1.377317 -0.394829 -0.331239 13 6 0 -2.577726 -0.682626 0.173678 14 1 0 -0.808334 -1.176730 -0.835458 15 1 0 -3.012821 -1.675633 0.089990 16 1 0 -3.177141 0.066373 0.689016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551340 0.000000 3 H 1.097161 2.174291 0.000000 4 H 1.100977 2.165771 1.763411 0.000000 5 H 2.159373 1.099995 2.418070 2.502649 0.000000 6 H 2.176899 1.096824 2.536892 3.071952 1.766863 7 C 2.553505 1.505602 3.479013 2.752974 2.134738 8 C 3.612876 2.525207 4.531609 3.962121 3.225261 9 H 2.889935 2.208118 3.841005 2.648469 2.538568 10 H 4.502950 3.515617 5.486030 4.679857 4.133958 11 H 3.916219 2.794073 4.701522 4.513765 3.550630 12 C 1.505065 2.552434 2.140747 2.141407 3.470798 13 C 2.517735 3.625509 2.638287 3.205633 4.470400 14 H 2.209744 2.867380 3.095179 2.575581 3.886022 15 H 3.510218 4.512086 3.723461 4.124791 5.438798 16 H 2.784282 3.941238 2.447280 3.509575 4.594822 6 7 8 9 10 6 H 0.000000 7 C 2.144579 0.000000 8 C 2.656381 1.333931 0.000000 9 H 3.096577 1.092445 2.094740 0.000000 10 H 3.740592 2.120029 1.087293 2.439183 0.000000 11 H 2.471189 2.118132 1.088575 3.077513 1.850140 12 C 2.778173 3.128880 3.777088 3.580047 4.581242 13 C 3.576135 4.385494 4.910441 4.906426 5.738220 14 H 3.150707 2.885672 3.291022 3.266920 3.910134 15 H 4.385160 5.066965 5.383794 5.596793 6.108724 16 H 3.823402 4.981976 5.623899 5.513983 6.536856 11 12 13 14 15 11 H 0.000000 12 C 3.911757 0.000000 13 C 4.837637 1.333698 0.000000 14 H 3.527729 1.090573 2.096007 0.000000 15 H 5.236674 2.119614 1.087370 2.442360 0.000000 16 H 5.502506 2.119668 1.088976 3.079054 1.849437 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 -0.712312 0.950480 -0.245585 2 6 0 0.666697 0.912703 0.464037 3 1 0 -1.368079 1.656392 0.279220 4 1 0 -0.567203 1.349210 -1.261512 5 1 0 1.012660 1.949947 0.584133 6 1 0 0.546562 0.494526 1.470874 7 6 0 1.706350 0.133248 -0.296495 8 6 0 2.328247 -0.961676 0.143684 9 1 0 1.946664 0.516147 -1.291016 10 1 0 3.072507 -1.480044 -0.455965 11 1 0 2.120278 -1.379515 1.127125 12 6 0 -1.377055 -0.397542 -0.324163 13 6 0 -2.574382 -0.688130 0.186440 14 1 0 -0.808016 -1.178487 -0.829800 15 1 0 -3.006938 -1.682517 0.106049 16 1 0 -3.173706 0.059839 0.703376 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0289938 1.8724511 1.6193277 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7952446544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001953 -0.000763 -0.000358 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319688 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329179 -0.000639830 0.000415545 2 6 -0.000170770 -0.000200156 -0.000723490 3 1 0.000056224 -0.000011808 -0.000110153 4 1 -0.000106180 0.000153276 -0.000065536 5 1 0.000014389 -0.000002479 0.000174800 6 1 0.000084378 0.000064161 0.000028811 7 6 -0.000120253 0.000260931 0.000345012 8 6 0.000233769 -0.000037450 -0.000032427 9 1 0.000042772 -0.000248298 0.000052569 10 1 -0.000186730 0.000175062 0.000092557 11 1 -0.000026358 0.000090281 -0.000192131 12 6 -0.000089708 0.000476370 -0.000010039 13 6 -0.000174052 -0.000226438 -0.000077321 14 1 -0.000203047 0.000022885 0.000186961 15 1 0.000135976 0.000229435 -0.000029262 16 1 0.000180412 -0.000105943 -0.000055897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723490 RMS 0.000220954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579478 RMS 0.000157951 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-05 DEPred=-5.28D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 5.6628D-01 2.5196D-01 Trust test= 1.15D+00 RLast= 8.40D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01703 0.01710 Eigenvalues --- 0.03144 0.03195 0.03195 0.03207 0.03958 Eigenvalues --- 0.04049 0.04883 0.05395 0.09412 0.09466 Eigenvalues --- 0.12761 0.12940 0.14511 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.20713 0.21971 Eigenvalues --- 0.22001 0.22023 0.27754 0.31001 0.31481 Eigenvalues --- 0.34910 0.35186 0.35507 0.35533 0.36341 Eigenvalues --- 0.36635 0.36655 0.36713 0.36795 0.37467 Eigenvalues --- 0.62839 0.66172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.62748217D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18026 -0.18026 Iteration 1 RMS(Cart)= 0.01146816 RMS(Int)= 0.00002445 Iteration 2 RMS(Cart)= 0.00004811 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93161 -0.00023 -0.00129 -0.00073 -0.00202 2.92959 R2 2.07333 -0.00009 0.00024 -0.00021 0.00003 2.07336 R3 2.08054 0.00010 0.00040 0.00042 0.00082 2.08136 R4 2.84416 -0.00029 -0.00107 -0.00088 -0.00195 2.84221 R5 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R6 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07309 R7 2.84518 -0.00030 -0.00106 -0.00095 -0.00201 2.84317 R8 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R9 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06430 R10 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R11 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05661 R12 2.52032 -0.00017 -0.00042 -0.00002 -0.00044 2.51989 R13 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R14 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R15 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 A1 1.90516 -0.00015 -0.00022 -0.00096 -0.00119 1.90397 A2 1.88994 -0.00012 -0.00015 0.00020 0.00004 1.88998 A3 1.97651 0.00058 0.00061 0.00375 0.00435 1.98087 A4 1.86204 0.00000 -0.00070 -0.00209 -0.00279 1.85925 A5 1.91479 -0.00020 0.00074 -0.00155 -0.00081 1.91398 A6 1.91177 -0.00014 -0.00035 0.00032 -0.00004 1.91173 A7 1.88237 -0.00012 -0.00045 -0.00061 -0.00107 1.88130 A8 1.90903 -0.00004 0.00025 0.00057 0.00082 1.90985 A9 1.97726 0.00046 0.00049 0.00310 0.00359 1.98085 A10 1.86893 -0.00003 -0.00070 -0.00209 -0.00280 1.86613 A11 1.90301 -0.00013 0.00032 -0.00075 -0.00043 1.90258 A12 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A13 2.18976 0.00006 -0.00003 0.00040 0.00037 2.19012 A14 2.01562 0.00018 0.00091 0.00122 0.00212 2.01775 A15 2.07779 -0.00024 -0.00087 -0.00162 -0.00249 2.07530 A16 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12698 A17 2.12247 -0.00002 -0.00028 -0.00012 -0.00040 2.12207 A18 2.03311 0.00008 0.00049 0.00053 0.00101 2.03412 A19 2.17933 0.00015 0.00001 0.00086 0.00087 2.18021 A20 2.02097 0.00009 0.00082 0.00070 0.00152 2.02249 A21 2.08278 -0.00025 -0.00082 -0.00155 -0.00238 2.08040 A22 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12680 A23 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A24 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 D1 -0.88195 0.00013 -0.00343 0.01325 0.00982 -0.87213 D2 1.14491 0.00001 -0.00438 0.01074 0.00636 1.15127 D3 -2.98985 0.00009 -0.00383 0.01267 0.00884 -2.98102 D4 1.13882 -0.00001 -0.00446 0.01037 0.00591 1.14472 D5 -3.11751 -0.00014 -0.00541 0.00785 0.00244 -3.11507 D6 -0.96909 -0.00006 -0.00487 0.00979 0.00492 -0.96417 D7 -3.02057 0.00011 -0.00463 0.01337 0.00875 -3.01182 D8 -0.99371 -0.00001 -0.00557 0.01086 0.00528 -0.98843 D9 1.15471 0.00006 -0.00503 0.01279 0.00776 1.16247 D10 2.11757 0.00000 0.00139 0.00391 0.00530 2.12287 D11 -1.00870 -0.00001 0.00105 0.00334 0.00439 -1.00431 D12 -0.01569 -0.00006 0.00072 0.00368 0.00440 -0.01128 D13 3.14122 -0.00006 0.00038 0.00312 0.00350 -3.13847 D14 -2.05410 0.00015 0.00135 0.00692 0.00827 -2.04583 D15 1.10281 0.00014 0.00101 0.00635 0.00736 1.11017 D16 -2.06669 -0.00008 -0.00177 -0.00871 -0.01048 -2.07717 D17 1.06800 -0.00007 -0.00154 -0.00832 -0.00986 1.05814 D18 2.12030 -0.00013 -0.00174 -0.00942 -0.01116 2.10914 D19 -1.02819 -0.00013 -0.00151 -0.00903 -0.01054 -1.03873 D20 0.07579 0.00007 -0.00108 -0.00615 -0.00724 0.06855 D21 -3.07270 0.00007 -0.00086 -0.00576 -0.00662 -3.07932 D22 -3.14107 0.00001 0.00087 0.00020 0.00107 -3.14000 D23 -0.00620 0.00004 0.00044 0.00159 0.00203 -0.00417 D24 0.00765 0.00000 0.00063 -0.00021 0.00042 0.00806 D25 -3.14067 0.00004 0.00020 0.00118 0.00138 -3.13929 D26 -3.13552 -0.00003 -0.00085 -0.00117 -0.00202 -3.13754 D27 0.01046 -0.00005 -0.00040 -0.00195 -0.00235 0.00811 D28 -0.00974 -0.00002 -0.00049 -0.00056 -0.00105 -0.01080 D29 3.13624 -0.00004 -0.00003 -0.00135 -0.00139 3.13485 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037347 0.001800 NO RMS Displacement 0.011451 0.001200 NO Predicted change in Energy=-8.959819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708949 0.944913 -0.246314 2 6 0 0.666631 0.900893 0.467254 3 1 0 -1.361575 1.655548 0.276056 4 1 0 -0.559051 1.345045 -1.261462 5 1 0 1.012238 1.937565 0.595305 6 1 0 0.542938 0.479091 1.472370 7 6 0 1.710665 0.126246 -0.290079 8 6 0 2.338390 -0.964030 0.152504 9 1 0 1.951773 0.507017 -1.285153 10 1 0 3.086430 -1.477991 -0.445468 11 1 0 2.130469 -1.381912 1.135641 12 6 0 -1.384705 -0.396215 -0.329077 13 6 0 -2.588694 -0.676387 0.170970 14 1 0 -0.820102 -1.183583 -0.829296 15 1 0 -3.029091 -1.666466 0.085729 16 1 0 -3.184770 0.076713 0.683633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550270 0.000000 3 H 1.097175 2.172482 0.000000 4 H 1.101409 2.165185 1.761936 0.000000 5 H 2.157815 1.100241 2.411730 2.503520 0.000000 6 H 2.176715 1.097031 2.538187 3.072149 1.765399 7 C 2.554734 1.504539 3.478209 2.753302 2.133678 8 C 3.617927 2.524240 4.535107 3.965640 3.220871 9 H 2.889703 2.208542 3.838590 2.647091 2.542698 10 H 4.507220 3.513912 5.488571 4.682405 4.129347 11 H 3.922526 2.792985 4.707380 4.518398 3.544197 12 C 1.504034 2.554332 2.139264 2.140802 3.470784 13 C 2.517177 3.629427 2.637193 3.202734 4.469845 14 H 2.209687 2.869923 3.094457 2.578542 3.889540 15 H 3.508933 4.516111 3.721910 4.121314 5.438847 16 H 2.783570 3.944538 2.445993 3.505205 4.591889 6 7 8 9 10 6 H 0.000000 7 C 2.143434 0.000000 8 C 2.654862 1.333649 0.000000 9 H 3.096696 1.092379 2.092919 0.000000 10 H 3.738666 2.119068 1.086872 2.435729 0.000000 11 H 2.469205 2.117417 1.088309 3.075749 1.850135 12 C 2.779781 3.139395 3.796811 3.586362 4.601612 13 C 3.582722 4.397872 4.935508 4.912899 5.764512 14 H 3.149608 2.900205 3.314846 3.278601 3.936368 15 H 4.391536 5.081372 5.413662 5.604673 6.141441 16 H 3.831426 4.991578 5.645400 5.517731 6.558957 11 12 13 14 15 11 H 0.000000 12 C 3.933630 0.000000 13 C 4.868147 1.333467 0.000000 14 H 3.550518 1.090387 2.094206 0.000000 15 H 5.272983 2.118870 1.086956 2.439279 0.000000 16 H 5.530249 2.118838 1.088710 3.077167 1.849432 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 -0.712620 0.944004 -0.244875 2 6 0 0.666551 0.906426 0.462100 3 1 0 -1.365064 1.653839 0.278808 4 1 0 -0.568990 1.341965 -1.261783 5 1 0 1.009319 1.944571 0.585761 6 1 0 0.549150 0.486856 1.468904 7 6 0 1.709468 0.133262 -0.298281 8 6 0 2.342966 -0.953758 0.144085 9 1 0 1.944468 0.512217 -1.295507 10 1 0 3.089800 -1.466802 -0.456178 11 1 0 2.141218 -1.369745 1.129310 12 6 0 -1.384297 -0.399572 -0.320848 13 6 0 -2.584902 -0.682425 0.185784 14 1 0 -0.819510 -1.186373 -0.821752 15 1 0 -3.022406 -1.674182 0.105272 16 1 0 -3.180985 0.070035 0.699375 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1002520 1.8577273 1.6115386 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7001086119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 -0.000223 -0.000232 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327544 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043109 0.000285567 -0.000029383 2 6 -0.000053823 0.000200500 0.000092614 3 1 -0.000007198 -0.000050935 -0.000010698 4 1 -0.000028905 -0.000047776 0.000067771 5 1 0.000002492 -0.000055567 0.000013669 6 1 0.000013581 -0.000009577 -0.000074090 7 6 0.000011767 -0.000011156 -0.000238495 8 6 0.000079209 -0.000143916 0.000137402 9 1 -0.000076722 0.000010368 0.000042383 10 1 0.000015588 -0.000004420 0.000011341 11 1 0.000021546 -0.000031635 -0.000018277 12 6 0.000120199 -0.000161173 -0.000059891 13 6 -0.000173089 0.000024321 0.000048800 14 1 0.000057206 0.000019542 0.000003141 15 1 -0.000000476 0.000004367 0.000008149 16 1 -0.000024485 -0.000028510 0.000005563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285567 RMS 0.000085463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246348 RMS 0.000059327 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.86D-06 DEPred=-8.96D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.6628D-01 1.0795D-01 Trust test= 8.77D-01 RLast= 3.60D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00515 0.00653 0.01696 0.01706 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04051 0.05146 0.05394 0.09445 0.09470 Eigenvalues --- 0.12764 0.12980 0.15508 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21547 0.21973 Eigenvalues --- 0.22010 0.22188 0.27662 0.31470 0.31761 Eigenvalues --- 0.35010 0.35186 0.35506 0.35553 0.36356 Eigenvalues --- 0.36630 0.36653 0.36712 0.36795 0.37315 Eigenvalues --- 0.62855 0.68242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.99456832D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84166 0.21268 -0.05434 Iteration 1 RMS(Cart)= 0.00402538 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R2 2.07336 -0.00003 0.00007 -0.00016 -0.00009 2.07327 R3 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08122 R4 2.84221 0.00014 -0.00001 0.00025 0.00024 2.84245 R5 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R6 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R7 2.84317 0.00016 0.00000 0.00029 0.00029 2.84345 R8 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R9 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R10 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R11 2.05661 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R12 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R15 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 A1 1.90397 0.00008 0.00012 0.00044 0.00056 1.90453 A2 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A3 1.98087 -0.00013 -0.00051 0.00029 -0.00021 1.98066 A4 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A5 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A6 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91133 A7 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A8 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A9 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A10 1.86613 -0.00001 0.00023 -0.00031 -0.00008 1.86605 A11 1.90258 0.00004 0.00017 0.00024 0.00040 1.90299 A12 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A13 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A14 2.01775 -0.00007 -0.00006 -0.00013 -0.00020 2.01755 A15 2.07530 0.00007 0.00013 0.00005 0.00018 2.07547 A16 2.12698 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A17 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A18 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 A19 2.18021 0.00003 -0.00014 0.00033 0.00020 2.18041 A20 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02221 A21 2.08040 0.00004 0.00013 -0.00005 0.00008 2.08048 A22 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A23 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A24 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 D1 -0.87213 -0.00003 -0.00259 -0.00234 -0.00493 -0.87705 D2 1.15127 0.00000 -0.00233 -0.00253 -0.00485 1.14641 D3 -2.98102 -0.00006 -0.00255 -0.00309 -0.00565 -2.98667 D4 1.14472 0.00002 -0.00228 -0.00240 -0.00468 1.14005 D5 -3.11507 0.00004 -0.00202 -0.00258 -0.00460 -3.11967 D6 -0.96417 -0.00001 -0.00225 -0.00315 -0.00539 -0.96956 D7 -3.01182 -0.00004 -0.00278 -0.00262 -0.00540 -3.01722 D8 -0.98843 -0.00001 -0.00252 -0.00280 -0.00532 -0.99375 D9 1.16247 -0.00007 -0.00274 -0.00337 -0.00612 1.15636 D10 2.12287 0.00005 -0.00042 0.00396 0.00354 2.12641 D11 -1.00431 0.00004 -0.00038 0.00350 0.00312 -1.00119 D12 -0.01128 0.00001 -0.00048 0.00333 0.00285 -0.00844 D13 -3.13847 0.00001 -0.00044 0.00287 0.00243 -3.13604 D14 -2.04583 0.00001 -0.00090 0.00389 0.00299 -2.04285 D15 1.11017 0.00000 -0.00086 0.00343 0.00257 1.11274 D16 -2.07717 0.00000 0.00113 -0.00387 -0.00275 -2.07992 D17 1.05814 0.00000 0.00110 -0.00342 -0.00232 1.05582 D18 2.10914 -0.00003 0.00124 -0.00468 -0.00344 2.10571 D19 -1.03873 -0.00002 0.00121 -0.00423 -0.00301 -1.04174 D20 0.06855 -0.00003 0.00082 -0.00407 -0.00325 0.06530 D21 -3.07932 -0.00002 0.00079 -0.00362 -0.00283 -3.08215 D22 -3.14000 0.00002 0.00009 0.00050 0.00059 -3.13940 D23 -0.00417 0.00001 -0.00019 0.00076 0.00058 -0.00359 D24 0.00806 0.00001 0.00012 0.00003 0.00016 0.00822 D25 -3.13929 0.00001 -0.00016 0.00030 0.00014 -3.13915 D26 -3.13754 0.00000 0.00006 -0.00033 -0.00026 -3.13780 D27 0.00811 0.00000 0.00025 -0.00058 -0.00033 0.00778 D28 -0.01080 0.00001 0.00002 0.00015 0.00017 -0.01063 D29 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011953 0.001800 NO RMS Displacement 0.004024 0.001200 NO Predicted change in Energy=-1.107054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709462 0.946788 -0.244011 2 6 0 0.667511 0.902208 0.466707 3 1 0 -1.362141 1.655306 0.281065 4 1 0 -0.561815 1.349428 -1.258413 5 1 0 1.015068 1.938471 0.592347 6 1 0 0.545364 0.482309 1.472733 7 6 0 1.708698 0.123907 -0.291101 8 6 0 2.337777 -0.964776 0.153943 9 1 0 1.946482 0.500692 -1.288409 10 1 0 3.083874 -1.481137 -0.444343 11 1 0 2.133054 -1.378834 1.139333 12 6 0 -1.383649 -0.395110 -0.329351 13 6 0 -2.587991 -0.677594 0.168881 14 1 0 -0.817515 -1.180871 -0.830364 15 1 0 -3.026953 -1.668078 0.081424 16 1 0 -3.185704 0.073738 0.682169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550214 0.000000 3 H 1.097129 2.172811 0.000000 4 H 1.101332 2.165015 1.761839 0.000000 5 H 2.157992 1.100191 2.414167 2.501768 0.000000 6 H 2.176589 1.096961 2.536645 3.071954 1.765250 7 C 2.554770 1.504691 3.478880 2.755508 2.134068 8 C 3.619131 2.524528 4.535458 3.969625 3.220342 9 H 2.888565 2.208487 3.839709 2.648170 2.544009 10 H 4.508253 3.514136 5.489129 4.686774 4.128971 11 H 3.924545 2.793456 4.707336 4.522712 3.543105 12 C 1.504161 2.554213 2.139456 2.140556 3.471162 13 C 2.517532 3.630808 2.637748 3.201777 4.472712 14 H 2.209620 2.868260 3.094477 2.578958 3.887514 15 H 3.509159 4.517066 3.722409 4.120366 5.441155 16 H 2.784206 3.947158 2.446963 3.504004 4.596932 6 7 8 9 10 6 H 0.000000 7 C 2.143107 0.000000 8 C 2.654432 1.333804 0.000000 9 H 3.096348 1.092306 2.093104 0.000000 10 H 3.738226 2.119141 1.086846 2.435930 0.000000 11 H 2.468961 2.117652 1.088279 3.075932 1.850015 12 C 2.781809 3.135833 3.795669 3.579389 4.599069 13 C 3.586547 4.394942 4.934155 4.906474 5.761230 14 H 3.150851 2.893960 3.312314 3.267589 3.931921 15 H 4.395606 5.077044 5.411120 5.595986 6.136252 16 H 3.835726 4.990485 5.645032 5.514055 6.557002 11 12 13 14 15 11 H 0.000000 12 C 3.935981 0.000000 13 C 4.870501 1.333593 0.000000 14 H 3.553133 1.090386 2.094364 0.000000 15 H 5.275274 2.118875 1.086920 2.439333 0.000000 16 H 5.532464 2.119055 1.088681 3.077356 1.849329 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 -0.713526 0.945379 -0.243204 2 6 0 0.667380 0.908461 0.460285 3 1 0 -1.365995 1.653429 0.282762 4 1 0 -0.572786 1.344819 -1.259851 5 1 0 1.011784 1.946445 0.580264 6 1 0 0.552158 0.491824 1.468481 7 6 0 1.707362 0.131193 -0.300235 8 6 0 2.342816 -0.953531 0.145416 9 1 0 1.938423 0.505172 -1.300176 10 1 0 3.087601 -1.469355 -0.454964 11 1 0 2.144888 -1.364705 1.133399 12 6 0 -1.383213 -0.399285 -0.320016 13 6 0 -2.583826 -0.684343 0.185692 14 1 0 -0.816875 -1.184807 -0.821173 15 1 0 -3.019599 -1.676743 0.104218 16 1 0 -3.181551 0.066679 0.699421 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909916 1.8591061 1.6120065 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7045530107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000171 -0.000116 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611328851 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054336 0.000149949 -0.000064607 2 6 -0.000067528 0.000065099 0.000106822 3 1 0.000008779 -0.000021700 0.000013081 4 1 -0.000015085 -0.000022515 0.000011426 5 1 0.000014916 -0.000028400 -0.000010170 6 1 -0.000004433 -0.000017886 -0.000016362 7 6 0.000062309 -0.000037435 -0.000115140 8 6 -0.000007807 0.000019095 0.000050891 9 1 -0.000032182 0.000008949 -0.000005157 10 1 0.000019862 -0.000013290 -0.000009577 11 1 0.000003511 -0.000018136 0.000001427 12 6 -0.000026327 -0.000119677 0.000014247 13 6 -0.000014667 0.000047495 -0.000004803 14 1 0.000031753 0.000012174 0.000012222 15 1 -0.000012929 -0.000018406 -0.000000493 16 1 -0.000014508 -0.000005318 0.000016195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149949 RMS 0.000044925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090942 RMS 0.000022088 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-06 DEPred=-1.11D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6628D-01 5.6419D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04371 0.05093 0.05399 0.09412 0.09469 Eigenvalues --- 0.12876 0.13000 0.15134 0.15934 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21369 0.21932 Eigenvalues --- 0.21973 0.22172 0.27477 0.30949 0.31492 Eigenvalues --- 0.34947 0.35190 0.35483 0.35562 0.36355 Eigenvalues --- 0.36642 0.36665 0.36718 0.36796 0.37537 Eigenvalues --- 0.62870 0.67646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.52118312D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34417 -0.28494 -0.09581 0.03658 Iteration 1 RMS(Cart)= 0.00253780 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92948 0.00000 0.00011 -0.00029 -0.00019 2.92929 R2 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R3 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R4 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R5 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07897 R6 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R7 2.84345 0.00009 0.00020 0.00011 0.00031 2.84376 R8 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R9 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R10 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R11 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R12 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.05398 0.00002 -0.00004 0.00008 0.00003 2.05401 R15 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 A1 1.90453 0.00001 0.00017 -0.00001 0.00016 1.90469 A2 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A3 1.98066 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A4 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A5 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A6 1.91133 0.00000 -0.00007 -0.00009 -0.00017 1.91116 A7 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A8 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A9 1.98080 -0.00003 0.00010 -0.00027 -0.00017 1.98062 A10 1.86605 0.00000 -0.00005 0.00017 0.00012 1.86618 A11 1.90299 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A12 1.91871 0.00001 -0.00023 0.00016 -0.00007 1.91864 A13 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A14 2.01755 -0.00002 -0.00013 0.00003 -0.00010 2.01745 A15 2.07547 0.00004 0.00009 0.00015 0.00024 2.07572 A16 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A17 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A18 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A19 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A20 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A21 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A22 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A23 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A24 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 D1 -0.87705 -0.00002 -0.00042 0.00059 0.00017 -0.87688 D2 1.14641 0.00000 -0.00040 0.00088 0.00048 1.14689 D3 -2.98667 0.00000 -0.00064 0.00102 0.00038 -2.98629 D4 1.14005 0.00000 -0.00035 0.00087 0.00052 1.14056 D5 -3.11967 0.00002 -0.00034 0.00116 0.00082 -3.11885 D6 -0.96956 0.00002 -0.00058 0.00130 0.00072 -0.96884 D7 -3.01722 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D8 -0.99375 0.00001 -0.00039 0.00093 0.00054 -0.99321 D9 1.15636 0.00001 -0.00062 0.00107 0.00044 1.15680 D10 2.12641 0.00001 0.00125 0.00231 0.00356 2.12996 D11 -1.00119 0.00001 0.00112 0.00201 0.00313 -0.99807 D12 -0.00844 0.00002 0.00109 0.00243 0.00353 -0.00491 D13 -3.13604 0.00002 0.00097 0.00213 0.00310 -3.13294 D14 -2.04285 0.00001 0.00124 0.00219 0.00344 -2.03941 D15 1.11274 0.00001 0.00112 0.00189 0.00301 1.11575 D16 -2.07992 -0.00001 -0.00121 -0.00226 -0.00346 -2.08339 D17 1.05582 -0.00001 -0.00107 -0.00191 -0.00298 1.05283 D18 2.10571 -0.00001 -0.00149 -0.00193 -0.00342 2.10228 D19 -1.04174 -0.00001 -0.00136 -0.00159 -0.00294 -1.04468 D20 0.06530 -0.00002 -0.00133 -0.00211 -0.00344 0.06185 D21 -3.08215 -0.00001 -0.00119 -0.00177 -0.00296 -3.08511 D22 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D23 -0.00359 0.00001 0.00023 0.00043 0.00066 -0.00293 D24 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D25 -3.13915 0.00000 0.00009 0.00008 0.00017 -3.13898 D26 -3.13780 -0.00001 -0.00004 -0.00044 -0.00048 -3.13828 D27 0.00778 -0.00001 -0.00017 -0.00035 -0.00053 0.00725 D28 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D29 3.13495 0.00000 -0.00004 -0.00004 -0.00009 3.13486 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-2.907584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709504 0.946616 -0.242951 2 6 0 0.667688 0.901353 0.467085 3 1 0 -1.361782 1.655217 0.282449 4 1 0 -0.562255 1.349064 -1.257446 5 1 0 1.015733 1.937368 0.593020 6 1 0 0.546078 0.480851 1.472908 7 6 0 1.708313 0.123119 -0.291887 8 6 0 2.339952 -0.963872 0.153785 9 1 0 1.943442 0.498804 -1.290220 10 1 0 3.085785 -1.479982 -0.445084 11 1 0 2.137739 -1.376815 1.140162 12 6 0 -1.384081 -0.395291 -0.328039 13 6 0 -2.589890 -0.676615 0.167387 14 1 0 -0.816904 -1.181778 -0.826739 15 1 0 -3.029042 -1.667022 0.079796 16 1 0 -3.188673 0.075430 0.678386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550116 0.000000 3 H 1.097099 2.172821 0.000000 4 H 1.101293 2.164997 1.761888 0.000000 5 H 2.157981 1.100146 2.414258 2.502073 0.000000 6 H 2.176603 1.096946 2.536978 3.071975 1.765282 7 C 2.554679 1.504855 3.478889 2.755127 2.134064 8 C 3.620296 2.524616 4.536410 3.970397 3.219266 9 H 2.887115 2.208555 3.838630 2.646230 2.544937 10 H 4.509264 3.514258 5.489957 4.687391 4.128082 11 H 3.926592 2.793588 4.709091 4.524258 3.541478 12 C 1.504330 2.554068 2.139573 2.140554 3.471131 13 C 2.517758 3.632026 2.637978 3.200755 4.473766 14 H 2.209617 2.866606 3.094468 2.579829 3.886302 15 H 3.509349 4.518004 3.722646 4.119470 5.441988 16 H 2.784619 3.949470 2.447452 3.502522 4.599035 6 7 8 9 10 6 H 0.000000 7 C 2.143190 0.000000 8 C 2.654297 1.333844 0.000000 9 H 3.096421 1.092288 2.093273 0.000000 10 H 3.738138 2.119158 1.086868 2.436143 0.000000 11 H 2.468811 2.117775 1.088279 3.076110 1.849984 12 C 2.781465 3.135754 3.797875 3.577374 4.601083 13 C 3.588650 4.396027 4.938222 4.904827 5.764877 14 H 3.148084 2.892325 3.312800 3.264763 3.932629 15 H 4.397227 5.077922 5.415348 5.594046 6.140163 16 H 3.839791 4.992411 5.649871 5.513008 6.561274 11 12 13 14 15 11 H 0.000000 12 C 3.939825 0.000000 13 C 4.877196 1.333629 0.000000 14 H 3.554807 1.090392 2.094506 0.000000 15 H 5.282445 2.118851 1.086938 2.439431 0.000000 16 H 5.540118 2.119202 1.088683 3.077541 1.849305 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 -0.713766 0.944872 -0.242815 2 6 0 0.667450 0.908126 0.459857 3 1 0 -1.365934 1.653259 0.283009 4 1 0 -0.573638 1.343374 -1.259873 5 1 0 1.012119 1.946037 0.579296 6 1 0 0.552984 0.491632 1.468183 7 6 0 1.706953 0.130579 -0.301354 8 6 0 2.345268 -0.951953 0.145657 9 1 0 1.935153 0.502732 -1.302613 10 1 0 3.089835 -1.467815 -0.455001 11 1 0 2.150065 -1.361288 1.134945 12 6 0 -1.383539 -0.400015 -0.318265 13 6 0 -2.585513 -0.683822 0.185002 14 1 0 -0.816019 -1.186500 -0.816579 15 1 0 -3.021256 -1.676311 0.104203 16 1 0 -3.184435 0.068152 0.695940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006611 1.8572188 1.6108937 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874745404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000068 -0.000097 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008863 0.000022202 -0.000017129 2 6 -0.000014691 -0.000000075 0.000019524 3 1 -0.000004713 -0.000004289 0.000003648 4 1 -0.000005092 0.000000348 -0.000004789 5 1 0.000018718 0.000002990 -0.000001113 6 1 0.000000464 -0.000004127 -0.000003057 7 6 0.000033019 -0.000032572 0.000004872 8 6 -0.000013243 0.000036679 -0.000011800 9 1 -0.000010302 0.000005893 -0.000009561 10 1 0.000006695 -0.000011400 -0.000005935 11 1 -0.000002338 -0.000002005 0.000002803 12 6 -0.000049120 -0.000028278 0.000018559 13 6 0.000031451 0.000019216 -0.000018503 14 1 0.000010983 0.000003362 0.000007413 15 1 -0.000008481 -0.000011010 0.000007051 16 1 -0.000002211 0.000003065 0.000008018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049120 RMS 0.000015820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027092 RMS 0.000008190 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.32D-07 DEPred=-2.91D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.15D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04364 0.05017 0.05401 0.09362 0.09471 Eigenvalues --- 0.12786 0.13013 0.14781 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21363 0.21956 Eigenvalues --- 0.21976 0.22174 0.27877 0.30546 0.31481 Eigenvalues --- 0.35086 0.35221 0.35504 0.35581 0.36379 Eigenvalues --- 0.36641 0.36668 0.36722 0.36797 0.38126 Eigenvalues --- 0.62868 0.69517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26687480D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36299 -0.40400 0.05073 -0.01496 0.00523 Iteration 1 RMS(Cart)= 0.00114923 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R2 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R3 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R4 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R5 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R6 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R7 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R8 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R9 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R10 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R11 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R12 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R15 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 A1 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A2 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A3 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A4 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A5 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A6 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A7 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A8 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A9 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A10 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A11 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A12 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A13 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A14 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A15 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A16 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A17 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A18 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A19 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A20 2.02198 -0.00001 -0.00008 -0.00003 -0.00012 2.02186 A21 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A22 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A23 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A24 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 D1 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D2 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D3 -2.98629 0.00000 0.00057 -0.00001 0.00056 -2.98573 D4 1.14056 0.00000 0.00057 -0.00001 0.00056 1.14112 D5 -3.11885 0.00000 0.00067 0.00003 0.00070 -3.11816 D6 -0.96884 0.00001 0.00067 0.00001 0.00068 -0.96817 D7 -3.01698 0.00000 0.00053 -0.00002 0.00051 -3.01647 D8 -0.99321 0.00001 0.00063 0.00002 0.00065 -0.99256 D9 1.15680 0.00001 0.00063 -0.00001 0.00063 1.15743 D10 2.12996 0.00000 0.00116 0.00036 0.00152 2.13148 D11 -0.99807 0.00001 0.00102 0.00053 0.00155 -0.99652 D12 -0.00491 0.00000 0.00119 0.00029 0.00148 -0.00343 D13 -3.13294 0.00000 0.00105 0.00046 0.00151 -3.13144 D14 -2.03941 0.00000 0.00117 0.00034 0.00151 -2.03790 D15 1.11575 0.00001 0.00103 0.00051 0.00154 1.11728 D16 -2.08339 0.00000 -0.00120 0.00004 -0.00115 -2.08454 D17 1.05283 0.00000 -0.00104 -0.00008 -0.00112 1.05171 D18 2.10228 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D19 -1.04468 -0.00001 -0.00100 -0.00017 -0.00118 -1.04586 D20 0.06185 0.00000 -0.00116 0.00003 -0.00113 0.06073 D21 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D22 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D23 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D24 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D25 -3.13898 0.00000 0.00006 0.00007 0.00014 -3.13885 D26 -3.13828 0.00000 -0.00016 0.00020 0.00004 -3.13823 D27 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D28 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D29 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.506301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709511 0.946387 -0.242612 2 6 0 0.667749 0.900910 0.467308 3 1 0 -1.361695 1.655140 0.282696 4 1 0 -0.562308 1.348591 -1.257212 5 1 0 1.015951 1.936841 0.593598 6 1 0 0.546299 0.479986 1.472970 7 6 0 1.708347 0.122999 -0.292126 8 6 0 2.340948 -0.963415 0.153521 9 1 0 1.942496 0.498539 -1.290749 10 1 0 3.086722 -1.479331 -0.445625 11 1 0 2.139549 -1.376169 1.140149 12 6 0 -1.384347 -0.395475 -0.327376 13 6 0 -2.590820 -0.676088 0.166770 14 1 0 -0.816640 -1.182469 -0.824681 15 1 0 -3.030095 -1.666494 0.079519 16 1 0 -3.190046 0.076497 0.676462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.097098 2.172921 0.000000 4 H 1.101295 2.165048 1.761905 0.000000 5 H 2.158116 1.100158 2.414376 2.502486 0.000000 6 H 2.176652 1.096942 2.537357 3.072032 1.765303 7 C 2.554693 1.504902 3.478941 2.754876 2.133996 8 C 3.620714 2.524632 4.536858 3.970446 3.218815 9 H 2.886573 2.208540 3.838116 2.645328 2.545184 10 H 4.509624 3.514317 5.490335 4.687349 4.127749 11 H 3.927269 2.793564 4.709859 4.524566 3.540795 12 C 1.504387 2.554062 2.139561 2.140586 3.471212 13 C 2.517805 3.632563 2.637956 3.200299 4.474190 14 H 2.209594 2.865853 3.094413 2.580316 3.885871 15 H 3.509419 4.518406 3.722646 4.119170 5.442314 16 H 2.784683 3.950441 2.447455 3.501760 4.599799 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654264 1.333822 0.000000 9 H 3.096426 1.092293 2.093321 0.000000 10 H 3.738138 2.119184 1.086887 2.436280 0.000000 11 H 2.468710 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136050 3.798900 3.577043 4.602085 13 C 3.589454 4.396813 4.940149 4.904597 5.766690 14 H 3.146515 2.891957 3.312888 3.264329 3.932943 15 H 4.397690 5.078704 5.417370 5.593896 6.142171 16 H 3.841550 4.993453 5.652148 5.512806 6.563345 11 12 13 14 15 11 H 0.000000 12 C 3.941222 0.000000 13 C 4.879956 1.333605 0.000000 14 H 3.554874 1.090396 2.094544 0.000000 15 H 5.285305 2.118854 1.086959 2.439517 0.000000 16 H 5.543449 2.119198 1.088689 3.077578 1.849309 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 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 1 0 -1.365937 1.653178 0.282768 4 1 0 -0.573787 1.342481 -1.260045 5 1 0 1.012236 1.945755 0.579256 6 1 0 0.553214 0.491249 1.468077 7 6 0 1.706984 0.130479 -0.301674 8 6 0 2.346339 -0.951295 0.145621 9 1 0 1.934161 0.502194 -1.303334 10 1 0 3.090867 -1.467098 -0.455170 11 1 0 2.151994 -1.360151 1.135283 12 6 0 -1.383767 -0.400385 -0.317465 13 6 0 -2.586388 -0.683418 0.184628 14 1 0 -0.815665 -1.187482 -0.814157 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185803 0.069205 0.694043 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057664 1.8562648 1.6103310 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792862035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\react-gauche linkage\new\gauche3_HL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000017 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000708 -0.000005998 -0.000001758 2 6 0.000000028 -0.000005328 -0.000006161 3 1 0.000001537 0.000002454 0.000001357 4 1 -0.000000180 0.000003766 -0.000002081 5 1 0.000000383 0.000002854 -0.000001931 6 1 0.000000473 0.000002094 0.000001956 7 6 -0.000003057 -0.000007552 0.000006224 8 6 -0.000001410 0.000003183 -0.000012824 9 1 -0.000000181 0.000002515 -0.000004721 10 1 -0.000000408 -0.000001348 -0.000000354 11 1 0.000000494 0.000000661 0.000001101 12 6 -0.000002928 0.000000192 0.000010603 13 6 0.000007566 -0.000001399 -0.000000090 14 1 0.000000253 -0.000000487 0.000000876 15 1 -0.000002976 0.000001834 0.000003846 16 1 -0.000000300 0.000002560 0.000003956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012824 RMS 0.000003819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005653 RMS 0.000002111 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.62D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.01D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03239 0.03978 Eigenvalues --- 0.04291 0.05054 0.05396 0.09450 0.09542 Eigenvalues --- 0.12598 0.13024 0.14653 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16092 0.21336 0.21971 Eigenvalues --- 0.21976 0.22210 0.28131 0.31080 0.31477 Eigenvalues --- 0.35063 0.35215 0.35512 0.35605 0.36390 Eigenvalues --- 0.36641 0.36664 0.36761 0.36796 0.37846 Eigenvalues --- 0.62867 0.68722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97473 0.06214 -0.06039 0.02172 0.00181 Iteration 1 RMS(Cart)= 0.00013353 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R2 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R3 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R4 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R5 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R6 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R7 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R8 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R9 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R10 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R11 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R12 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 A1 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A2 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A3 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A4 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A5 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A6 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A7 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A8 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A9 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A10 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A11 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A12 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A13 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A14 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A15 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A16 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A17 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A18 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A19 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A20 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A21 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A22 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A23 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 D1 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D2 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D3 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D4 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D5 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D6 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D7 -3.01647 0.00000 0.00011 0.00002 0.00013 -3.01635 D8 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D9 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D10 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D11 -0.99652 0.00000 -0.00001 0.00010 0.00010 -0.99643 D12 -0.00343 0.00000 0.00002 0.00016 0.00018 -0.00326 D13 -3.13144 0.00000 0.00001 0.00010 0.00011 -3.13132 D14 -2.03790 0.00000 0.00000 0.00016 0.00016 -2.03773 D15 1.11728 0.00000 0.00000 0.00010 0.00010 1.11739 D16 -2.08454 0.00000 -0.00002 0.00005 0.00004 -2.08450 D17 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D18 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D19 -1.04586 0.00000 0.00001 0.00009 0.00010 -1.04576 D20 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 D21 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D22 -3.13878 0.00000 0.00000 0.00004 0.00005 -3.13873 D23 -0.00276 0.00000 0.00000 -0.00001 0.00000 -0.00277 D24 0.00832 0.00000 0.00000 0.00001 0.00001 0.00832 D25 -3.13885 0.00000 0.00000 -0.00004 -0.00005 -3.13890 D26 -3.13823 0.00000 -0.00001 -0.00007 -0.00007 -3.13831 D27 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D28 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D29 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.500570D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5501 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1013 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3338 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0923 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0883 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3336 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1374 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2932 -DE/DX = 0.0 ! ! A3 A(2,1,12) 113.465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.5377 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6667 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.4999 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.8275 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.436 -DE/DX = 0.0 ! ! A9 A(1,2,7) 113.4789 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.9253 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.0151 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9287 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.4772 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5864 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9358 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.862 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6045 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.5327 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.9334 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.8442 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.218 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7327 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4242 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -50.2167 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 65.7449 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -171.0698 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 65.3812 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -178.6572 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -55.4719 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -172.8313 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -56.8697 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 66.3157 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 122.125 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -57.0965 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -0.1966 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -179.4181 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -116.7628 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 64.0157 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -119.4352 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 60.2587 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 120.3828 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -59.9233 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 3.4793 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -176.8268 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.839 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.1583 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.4764 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8428 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.8076 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.4093 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.6104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709511 0.946387 -0.242612 2 6 0 0.667749 0.900910 0.467308 3 1 0 -1.361695 1.655140 0.282696 4 1 0 -0.562308 1.348591 -1.257212 5 1 0 1.015951 1.936841 0.593598 6 1 0 0.546299 0.479986 1.472970 7 6 0 1.708347 0.122999 -0.292126 8 6 0 2.340948 -0.963415 0.153521 9 1 0 1.942496 0.498539 -1.290749 10 1 0 3.086722 -1.479331 -0.445625 11 1 0 2.139549 -1.376169 1.140149 12 6 0 -1.384347 -0.395475 -0.327376 13 6 0 -2.590820 -0.676088 0.166770 14 1 0 -0.816640 -1.182469 -0.824681 15 1 0 -3.030095 -1.666494 0.079519 16 1 0 -3.190046 0.076497 0.676462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550129 0.000000 3 H 1.097098 2.172921 0.000000 4 H 1.101295 2.165048 1.761905 0.000000 5 H 2.158116 1.100158 2.414376 2.502486 0.000000 6 H 2.176652 1.096942 2.537357 3.072032 1.765303 7 C 2.554693 1.504902 3.478941 2.754876 2.133996 8 C 3.620714 2.524632 4.536858 3.970446 3.218815 9 H 2.886573 2.208540 3.838116 2.645328 2.545184 10 H 4.509624 3.514317 5.490335 4.687349 4.127749 11 H 3.927269 2.793564 4.709859 4.524566 3.540795 12 C 1.504387 2.554062 2.139561 2.140586 3.471212 13 C 2.517805 3.632563 2.637956 3.200299 4.474190 14 H 2.209594 2.865853 3.094413 2.580316 3.885871 15 H 3.509419 4.518406 3.722646 4.119170 5.442314 16 H 2.784683 3.950441 2.447455 3.501760 4.599799 6 7 8 9 10 6 H 0.000000 7 C 2.143212 0.000000 8 C 2.654264 1.333822 0.000000 9 H 3.096426 1.092293 2.093321 0.000000 10 H 3.738138 2.119184 1.086887 2.436280 0.000000 11 H 2.468710 2.117747 1.088285 3.076139 1.849989 12 C 2.781199 3.136050 3.798900 3.577043 4.602085 13 C 3.589454 4.396813 4.940149 4.904597 5.766690 14 H 3.146515 2.891957 3.312888 3.264329 3.932943 15 H 4.397690 5.078704 5.417370 5.593896 6.142171 16 H 3.841550 4.993453 5.652148 5.512806 6.563345 11 12 13 14 15 11 H 0.000000 12 C 3.941222 0.000000 13 C 4.879956 1.333605 0.000000 14 H 3.554874 1.090396 2.094544 0.000000 15 H 5.285305 2.118854 1.086959 2.439517 0.000000 16 H 5.543449 2.119198 1.088689 3.077578 1.849309 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 -0.713825 0.944523 -0.242761 2 6 0 0.667474 0.907867 0.459784 3 1 0 -1.365937 1.653178 0.282768 4 1 0 -0.573787 1.342481 -1.260045 5 1 0 1.012236 1.945755 0.579256 6 1 0 0.553214 0.491249 1.468077 7 6 0 1.706984 0.130479 -0.301674 8 6 0 2.346339 -0.951295 0.145621 9 1 0 1.934161 0.502194 -1.303334 10 1 0 3.090867 -1.467098 -0.455170 11 1 0 2.151994 -1.360151 1.135283 12 6 0 -1.383767 -0.400385 -0.317465 13 6 0 -2.586388 -0.683418 0.184628 14 1 0 -0.815665 -1.187482 -0.814157 15 1 0 -3.022188 -1.675957 0.104479 16 1 0 -3.185803 0.069205 0.694043 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057664 1.8562648 1.6103310 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066794 0.344350 0.363186 0.365010 -0.037634 -0.036372 2 C 0.344350 5.052026 -0.029086 -0.045820 0.359605 0.365763 3 H 0.363186 -0.029086 0.596557 -0.034637 -0.003733 -0.002256 4 H 0.365010 -0.045820 -0.034637 0.606817 -0.002237 0.005776 5 H -0.037634 0.359605 -0.003733 -0.002237 0.604318 -0.033752 6 H -0.036372 0.365763 -0.002256 0.005776 -0.033752 0.589717 7 C -0.046794 0.402617 0.004308 -0.005499 -0.034318 -0.039244 8 C -0.001487 -0.035079 -0.000091 0.000216 0.000964 -0.006400 9 H -0.001344 -0.058211 -0.000071 0.004442 -0.002071 0.005396 10 H -0.000124 0.005031 0.000003 0.000004 -0.000211 0.000060 11 H 0.000224 -0.012320 -0.000008 0.000022 0.000149 0.006851 12 C 0.395991 -0.046181 -0.039719 -0.036259 0.005399 -0.002275 13 C -0.034875 -0.000981 -0.006152 0.000224 -0.000035 0.001506 14 H -0.058080 -0.003506 0.005396 -0.001114 0.000061 0.000036 15 H 0.005046 -0.000119 0.000048 -0.000217 0.000003 -0.000046 16 H -0.012368 0.000134 0.007215 0.000193 -0.000015 0.000049 7 8 9 10 11 12 1 C -0.046794 -0.001487 -0.001344 -0.000124 0.000224 0.395991 2 C 0.402617 -0.035079 -0.058211 0.005031 -0.012320 -0.046181 3 H 0.004308 -0.000091 -0.000071 0.000003 -0.000008 -0.039719 4 H -0.005499 0.000216 0.004442 0.000004 0.000022 -0.036259 5 H -0.034318 0.000964 -0.002071 -0.000211 0.000149 0.005399 6 H -0.039244 -0.006400 0.005396 0.000060 0.006851 -0.002275 7 C 4.767296 0.684269 0.366366 -0.024837 -0.034785 -0.003544 8 C 0.684269 5.007558 -0.047392 0.364646 0.369255 0.000576 9 H 0.366366 -0.047392 0.612346 -0.008274 0.006123 -0.000439 10 H -0.024837 0.364646 -0.008274 0.568992 -0.043572 -0.000029 11 H -0.034785 0.369255 0.006123 -0.043572 0.570651 0.000022 12 C -0.003544 0.000576 -0.000439 -0.000029 0.000022 4.771146 13 C 0.000197 0.000122 -0.000007 0.000001 -0.000009 0.685401 14 H 0.008092 0.002269 0.000132 0.000036 0.000054 0.366789 15 H 0.000002 0.000002 0.000000 0.000000 0.000000 -0.026045 16 H 0.000009 -0.000001 0.000000 0.000000 0.000000 -0.034917 13 14 15 16 1 C -0.034875 -0.058080 0.005046 -0.012368 2 C -0.000981 -0.003506 -0.000119 0.000134 3 H -0.006152 0.005396 0.000048 0.007215 4 H 0.000224 -0.001114 -0.000217 0.000193 5 H -0.000035 0.000061 0.000003 -0.000015 6 H 0.001506 0.000036 -0.000046 0.000049 7 C 0.000197 0.008092 0.000002 0.000009 8 C 0.000122 0.002269 0.000002 -0.000001 9 H -0.000007 0.000132 0.000000 0.000000 10 H 0.000001 0.000036 0.000000 0.000000 11 H -0.000009 0.000054 0.000000 0.000000 12 C 0.685401 0.366789 -0.026045 -0.034917 13 C 5.009171 -0.045464 0.366551 0.367732 14 H -0.045464 0.593643 -0.007781 0.005910 15 H 0.366551 -0.007781 0.569431 -0.044167 16 H 0.367732 0.005910 -0.044167 0.577877 Mulliken charges: 1 1 C -0.311523 2 C -0.298223 3 H 0.139041 4 H 0.143079 5 H 0.143505 6 H 0.145189 7 C -0.044135 8 C -0.339426 9 H 0.123005 10 H 0.138275 11 H 0.137343 12 C -0.035918 13 C -0.343382 14 H 0.133529 15 H 0.137291 16 H 0.132350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 2 C -0.009529 7 C 0.078871 8 C -0.063808 12 C 0.097611 13 C -0.073742 Electronic spatial extent (au): = 790.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= -0.6751 XZ= -1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= -0.4411 XXY= -4.3093 XXZ= 0.8178 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0823 YYYY= -212.0989 ZZZZ= -92.1656 XXXY= -9.6280 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792862035D+02 E-N=-9.733603126374D+02 KE= 2.322205846350D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|C6H10|IR511|02-Dec -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-0.7095114324,0.9463866276,-0.2426123732|C,0.6677485462,0.900909 7109,0.4673084997|H,-1.3616948825,1.6551399358,0.2826960061|H,-0.56230 84386,1.348590743,-1.2572124368|H,1.0159505877,1.9368407219,0.59359755 83|H,0.5462990249,0.4799860137,1.4729699265|C,1.7083465828,0.122998849 ,-0.2921259697|C,2.3409479212,-0.9634152729,0.1535209555|H,1.942496345 3,0.498539361,-1.2907490411|H,3.0867218965,-1.4793314134,-0.4456245924 |H,2.1395488745,-1.376169412,1.1401494182|C,-1.384346703,-0.3954746291 ,-0.3273759247|C,-2.5908202903,-0.6760881728,0.1667699611|H,-0.8166397 713,-1.1824690801,-0.8246811732|H,-3.0300954526,-1.6664939616,0.079518 9809|H,-3.1900462283,0.0764971591,0.6764623048||Version=EM64W-G09RevD. 01|State=1-A|HF=-234.6113293|RMSD=4.620e-009|RMSF=3.819e-006|Dipole=0. 060234,0.140627,-0.0293176|Quadrupole=-0.8246045,0.8799518,-0.0553472, -0.4893085,-1.2004054,-0.0287342|PG=C01 [X(C6H10)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 11:04:55 2013.