Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3556. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.64064 -1.2133 0.27028 C -4.45865 0.25114 0. H -5.36138 -1.37378 1.1086 H -5.0359 -1.73615 -0.63438 H -3.73799 0.41206 -0.83817 H -5.43086 0.72497 -0.27998 C -3.9141 0.97157 1.24742 C -3.66517 0.34163 2.38727 H -3.74866 2.04937 1.11642 H -3.27683 0.85541 3.27688 H -3.8306 -0.73617 2.51827 C -3.30076 -1.86693 0.65639 C -3.1131 -3.17942 0.64154 H -2.51327 -1.15791 0.94506 H -2.15755 -3.64556 0.91692 H -3.90058 -3.88844 0.35287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.117 estimate D2E/DX2 ! ! R6 R(2,6) 1.1172 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.7282 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.191 estimate D2E/DX2 ! ! A5 A(3,1,12) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,12) 108.193 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.7359 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.7071 estimate D2E/DX2 ! ! A9 A(1,2,7) 110.7081 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.1971 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.1957 estimate D2E/DX2 ! ! A12 A(6,2,7) 108.1987 estimate D2E/DX2 ! ! A13 A(2,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(2,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(1,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(1,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9967 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -59.9975 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 59.992 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0088 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 59.997 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 179.9866 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 59.9984 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -179.9958 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -60.0063 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -163.828 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 16.1733 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 74.677 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -105.3217 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -42.3176 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 137.6837 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -0.49 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 179.5113 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -122.0034 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 57.9979 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 120.9897 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -59.009 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640641 -1.213296 0.270282 2 6 0 -4.458654 0.251142 0.000000 3 1 0 -5.361377 -1.373782 1.108602 4 1 0 -5.035900 -1.736148 -0.634379 5 1 0 -3.737988 0.412060 -0.838165 6 1 0 -5.430856 0.724965 -0.279985 7 6 0 -3.914099 0.971568 1.247416 8 6 0 -3.665168 0.341629 2.387268 9 1 0 -3.748661 2.049368 1.116417 10 1 0 -3.276831 0.855412 3.276880 11 1 0 -3.830603 -0.736171 2.518265 12 6 0 -3.300761 -1.866932 0.656392 13 6 0 -3.113097 -3.179416 0.641543 14 1 0 -2.513272 -1.157909 0.945061 15 1 0 -2.157553 -3.645564 0.916919 16 1 0 -3.900584 -3.888439 0.352871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117146 2.164479 1.809759 0.000000 5 H 2.164537 1.117038 3.100730 2.518115 0.000000 6 H 2.164276 1.117174 2.517488 2.517671 1.809772 7 C 2.501257 1.540000 2.759448 3.483004 2.166497 8 C 2.801958 2.517311 2.730338 3.914896 3.227023 9 H 3.486624 2.232508 3.784028 4.364906 2.549761 10 H 3.896045 3.535505 3.743804 5.010834 4.164472 11 H 2.436645 2.776850 2.176458 3.520208 3.548611 12 C 1.540000 2.501560 2.166524 2.166541 2.760195 13 C 2.517311 3.740431 2.921168 2.721795 3.934302 14 H 2.232508 2.581293 2.860952 3.031937 2.672944 15 H 3.535505 4.617371 3.932203 3.786459 4.694935 16 H 2.776850 4.191907 3.004753 2.626016 4.465344 6 7 8 9 10 6 H 0.000000 7 C 2.166637 0.000000 8 C 3.221620 1.325916 0.000000 9 H 2.556122 1.098263 2.130353 0.000000 10 H 4.160304 2.130336 1.098267 2.513117 0.000000 11 H 3.539200 2.130353 1.098263 3.119474 1.848052 12 C 3.483108 2.963541 2.829569 3.968581 3.778715 13 C 4.633079 4.270756 3.968639 5.288632 4.821997 14 H 3.682152 2.566789 2.378116 3.441245 3.173935 15 H 5.590046 4.951019 4.509161 5.916390 5.203939 16 H 4.901606 4.941666 4.699752 5.988625 5.607408 11 12 13 14 15 11 H 0.000000 12 C 2.241857 0.000000 13 C 3.163281 1.325916 0.000000 14 H 2.094802 1.098263 2.130353 0.000000 15 H 3.718598 2.130336 1.098267 2.513117 0.000000 16 H 3.825000 2.130353 1.098263 3.119474 1.848052 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 0.383356 -0.880784 0.460019 2 6 0 -0.938869 -1.131229 -0.203118 3 1 0 0.238602 -0.543383 1.515103 4 1 0 1.001589 -1.811178 0.473097 5 1 0 -0.794576 -1.468573 -1.258179 6 1 0 -1.510164 -1.922185 0.341022 7 6 0 -1.790914 0.151468 -0.220638 8 6 0 -1.373435 1.296296 0.301982 9 1 0 -2.772350 0.041161 -0.701052 10 1 0 -1.981088 2.211060 0.289504 11 1 0 -0.391997 1.406603 0.782392 12 6 0 1.171254 0.209554 -0.289634 13 6 0 2.471060 0.403440 -0.113663 14 1 0 0.569326 0.813533 -0.981785 15 1 0 3.032954 1.181038 -0.648271 16 1 0 3.072989 -0.200542 0.578485 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3843709 2.3926162 1.9120518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8436812597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671725842 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18050 -11.17702 -11.17276 -11.17243 -11.16339 Alpha occ. eigenvalues -- -11.15949 -1.10608 -1.03523 -0.97222 -0.86404 Alpha occ. eigenvalues -- -0.75378 -0.73593 -0.65701 -0.61878 -0.60847 Alpha occ. eigenvalues -- -0.59044 -0.53992 -0.52376 -0.49918 -0.46682 Alpha occ. eigenvalues -- -0.45667 -0.36526 -0.34911 Alpha virt. eigenvalues -- 0.17682 0.19455 0.27327 0.29437 0.30500 Alpha virt. eigenvalues -- 0.31796 0.32820 0.33860 0.36420 0.37128 Alpha virt. eigenvalues -- 0.38630 0.39575 0.44395 0.49744 0.51064 Alpha virt. eigenvalues -- 0.58401 0.61832 0.86757 0.92617 0.94132 Alpha virt. eigenvalues -- 0.96992 1.00768 1.02288 1.03949 1.05690 Alpha virt. eigenvalues -- 1.07989 1.09053 1.12052 1.12418 1.16662 Alpha virt. eigenvalues -- 1.17679 1.21729 1.29568 1.30859 1.33276 Alpha virt. eigenvalues -- 1.35253 1.35970 1.38276 1.40208 1.40920 Alpha virt. eigenvalues -- 1.43165 1.50110 1.59430 1.62946 1.69604 Alpha virt. eigenvalues -- 1.72950 1.78254 2.01652 2.06694 2.26305 Alpha virt. eigenvalues -- 2.64187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485040 0.235706 0.385478 0.393515 -0.044138 -0.040206 2 C 0.235706 5.453282 -0.045817 -0.038756 0.381653 0.389184 3 H 0.385478 -0.045817 0.504954 -0.019612 0.003179 -0.002025 4 H 0.393515 -0.038756 -0.019612 0.486070 -0.001323 -0.002151 5 H -0.044138 0.381653 0.003179 -0.001323 0.511817 -0.022506 6 H -0.040206 0.389184 -0.002025 -0.002151 -0.022506 0.499576 7 C -0.088566 0.272098 -0.001848 0.003548 -0.047309 -0.044571 8 C -0.010402 -0.078180 0.001212 0.000063 0.001419 0.001182 9 H 0.002482 -0.037924 -0.000001 -0.000029 -0.000538 -0.000614 10 H 0.000006 0.002517 -0.000008 0.000000 -0.000045 -0.000049 11 H -0.004443 -0.002476 -0.000191 0.000198 0.000130 -0.000040 12 C 0.258097 -0.091048 -0.048925 -0.044805 -0.000601 0.003866 13 C -0.080571 0.002564 -0.002033 -0.000918 -0.000029 -0.000036 14 H -0.038989 -0.003411 0.001724 0.001575 0.000544 0.000074 15 H 0.002439 -0.000074 -0.000059 0.000014 -0.000003 0.000000 16 H -0.001520 0.000038 0.000522 0.001211 0.000007 -0.000001 7 8 9 10 11 12 1 C -0.088566 -0.010402 0.002482 0.000006 -0.004443 0.258097 2 C 0.272098 -0.078180 -0.037924 0.002517 -0.002476 -0.091048 3 H -0.001848 0.001212 -0.000001 -0.000008 -0.000191 -0.048925 4 H 0.003548 0.000063 -0.000029 0.000000 0.000198 -0.044805 5 H -0.047309 0.001419 -0.000538 -0.000045 0.000130 -0.000601 6 H -0.044571 0.001182 -0.000614 -0.000049 -0.000040 0.003866 7 C 5.279109 0.534956 0.400066 -0.045496 -0.050965 -0.002705 8 C 0.534956 5.261061 -0.036091 0.392192 0.400011 -0.021116 9 H 0.400066 -0.036091 0.451436 -0.002155 0.001687 -0.000048 10 H -0.045496 0.392192 -0.002155 0.464826 -0.021493 0.000205 11 H -0.050965 0.400011 0.001687 -0.021493 0.455201 -0.008523 12 C -0.002705 -0.021116 -0.000048 0.000205 -0.008523 5.346398 13 C 0.000209 -0.000281 0.000000 0.000007 0.000584 0.548471 14 H 0.001729 -0.004223 -0.000042 0.000341 -0.005993 0.396171 15 H 0.000004 -0.000008 0.000000 0.000000 0.000033 -0.048092 16 H -0.000003 -0.000017 0.000000 0.000000 -0.000018 -0.054100 13 14 15 16 1 C -0.080571 -0.038989 0.002439 -0.001520 2 C 0.002564 -0.003411 -0.000074 0.000038 3 H -0.002033 0.001724 -0.000059 0.000522 4 H -0.000918 0.001575 0.000014 0.001211 5 H -0.000029 0.000544 -0.000003 0.000007 6 H -0.000036 0.000074 0.000000 -0.000001 7 C 0.000209 0.001729 0.000004 -0.000003 8 C -0.000281 -0.004223 -0.000008 -0.000017 9 H 0.000000 -0.000042 0.000000 0.000000 10 H 0.000007 0.000341 0.000000 0.000000 11 H 0.000584 -0.005993 0.000033 -0.000018 12 C 0.548471 0.396171 -0.048092 -0.054100 13 C 5.194904 -0.031782 0.392795 0.398779 14 H -0.031782 0.430271 -0.001715 0.001781 15 H 0.392795 -0.001715 0.475094 -0.023470 16 H 0.398779 0.001781 -0.023470 0.478676 Mulliken charges: 1 1 C -0.453926 2 C -0.439357 3 H 0.223451 4 H 0.221400 5 H 0.217742 6 H 0.218315 7 C -0.210258 8 C -0.441778 9 H 0.221771 10 H 0.209151 11 H 0.236297 12 C -0.233245 13 C -0.422665 14 H 0.251946 15 H 0.203041 16 H 0.198115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009076 2 C -0.003300 7 C 0.011513 8 C 0.003670 12 C 0.018701 13 C -0.021509 Electronic spatial extent (au): = 688.9168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3420 Y= -0.3143 Z= -0.0126 Tot= 0.4647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4325 YY= -38.0641 ZZ= -40.5338 XY= 0.3883 XZ= 1.8186 YZ= -0.6012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5776 YY= 0.9460 ZZ= -1.5236 XY= 0.3883 XZ= 1.8186 YZ= -0.6012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7442 YYY= 0.8298 ZZZ= 0.0796 XYY= -2.0612 XXY= 0.9826 XXZ= -1.8116 XZZ= 0.2194 YZZ= -0.8774 YYZ= 0.4820 XYZ= -2.8283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.1175 YYYY= -237.8986 ZZZZ= -87.6005 XXXY= 5.4145 XXXZ= 17.1816 YYYX= -6.4425 YYYZ= -0.6896 ZZZX= 4.0965 ZZZY= -0.0706 XXYY= -137.3005 XXZZ= -124.8360 YYZZ= -56.2045 XXYZ= -8.0244 YYXZ= -3.7793 ZZXY= 3.3627 N-N= 2.228436812597D+02 E-N=-9.836006788548D+02 KE= 2.309064765210D+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 -0.008754246 -0.035930868 -0.000942132 2 6 0.000100684 0.031835801 -0.004037533 3 1 0.010023825 0.004692666 -0.018493947 4 1 0.004998848 0.010273159 0.018174799 5 1 -0.014407317 -0.003097572 0.013131457 6 1 0.018399883 -0.007898825 0.002535682 7 6 -0.002868614 0.003149348 -0.002894741 8 6 -0.000776339 0.006981653 0.016936496 9 1 -0.000234963 -0.016110886 0.006643986 10 1 -0.006445060 -0.004741771 -0.015245914 11 1 0.001865124 0.023638348 0.000487368 12 6 0.004684896 -0.008756667 -0.009681347 13 6 0.006585609 -0.006057795 0.001696269 14 1 -0.009059546 -0.019976219 -0.008587488 15 1 -0.013805116 0.009535837 -0.003946924 16 1 0.009692333 0.012463791 0.004223970 ------------------------------------------------------------------- Cartesian Forces: Max 0.035930868 RMS 0.012111074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056214638 RMS 0.014647656 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04409 Eigenvalues --- 0.04411 0.05513 0.05514 0.09070 0.09074 Eigenvalues --- 0.12594 0.12596 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21954 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31855 0.31856 0.31866 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-5.76824981D-02 EMin= 2.36824152D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.30469221 RMS(Int)= 0.01573087 Iteration 2 RMS(Cart)= 0.02482159 RMS(Int)= 0.00098562 Iteration 3 RMS(Cart)= 0.00025258 RMS(Int)= 0.00097184 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00097184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.02926 0.00000 0.05806 0.05806 2.89312 R2 2.11108 -0.02102 0.00000 -0.04226 -0.04226 2.06882 R3 2.11110 -0.02129 0.00000 -0.04282 -0.04282 2.06828 R4 2.91018 -0.00031 0.00000 -0.00069 -0.00069 2.90949 R5 2.11090 -0.01959 0.00000 -0.03939 -0.03939 2.07151 R6 2.11115 -0.02000 0.00000 -0.04021 -0.04021 2.07094 R7 2.91018 0.00785 0.00000 0.01732 0.01732 2.92750 R8 2.50562 -0.01143 0.00000 -0.01305 -0.01305 2.49257 R9 2.07542 -0.01664 0.00000 -0.03175 -0.03175 2.04367 R10 2.07542 -0.01685 0.00000 -0.03215 -0.03215 2.04328 R11 2.07542 -0.02342 0.00000 -0.04469 -0.04469 2.03072 R12 2.50562 -0.01545 0.00000 -0.01764 -0.01764 2.48797 R13 2.07542 -0.02165 0.00000 -0.04131 -0.04131 2.03410 R14 2.07542 -0.01705 0.00000 -0.03253 -0.03253 2.04289 R15 2.07542 -0.01611 0.00000 -0.03073 -0.03073 2.04468 A1 1.93230 -0.00991 0.00000 -0.01997 -0.02288 1.90942 A2 1.93251 -0.00555 0.00000 -0.02545 -0.02462 1.90789 A3 1.93257 0.02540 0.00000 0.07458 0.07386 2.00643 A4 1.88829 0.00202 0.00000 -0.01127 -0.01136 1.87693 A5 1.88831 0.00271 0.00000 0.04013 0.03918 1.92749 A6 1.88832 -0.01512 0.00000 -0.05933 -0.05815 1.83018 A7 1.93271 -0.01975 0.00000 -0.05229 -0.05560 1.87711 A8 1.93220 -0.00961 0.00000 -0.02287 -0.02144 1.91076 A9 1.93222 0.05621 0.00000 0.16224 0.16187 2.09409 A10 1.88840 0.00606 0.00000 -0.01282 -0.01501 1.87338 A11 1.88837 -0.00894 0.00000 0.00122 0.00037 1.88874 A12 1.88842 -0.02518 0.00000 -0.07941 -0.07921 1.80921 A13 2.14180 0.04096 0.00000 0.11159 0.11134 2.25313 A14 1.99956 -0.01514 0.00000 -0.03724 -0.03750 1.96205 A15 2.14183 -0.02582 0.00000 -0.07435 -0.07458 2.06725 A16 2.14180 -0.00667 0.00000 -0.02319 -0.02326 2.11854 A17 2.14183 0.00605 0.00000 0.02101 0.02094 2.16277 A18 1.99956 0.00063 0.00000 0.00217 0.00210 2.00165 A19 2.14180 0.00246 0.00000 0.00669 0.00665 2.14845 A20 1.99956 0.00727 0.00000 0.02617 0.02613 2.02569 A21 2.14183 -0.00972 0.00000 -0.03286 -0.03289 2.10894 A22 2.14180 -0.00161 0.00000 -0.00561 -0.00561 2.13619 A23 2.14183 -0.00204 0.00000 -0.00709 -0.00709 2.13475 A24 1.99956 0.00365 0.00000 0.01269 0.01269 2.01225 D1 3.14154 0.00919 0.00000 0.02052 0.01928 -3.12237 D2 -1.04715 -0.00245 0.00000 -0.04480 -0.04505 -1.09221 D3 1.04706 -0.00350 0.00000 -0.05310 -0.05263 0.99443 D4 -1.04735 0.00160 0.00000 -0.02336 -0.02396 -1.07131 D5 1.04715 -0.01004 0.00000 -0.08867 -0.08830 0.95885 D6 3.14136 -0.01110 0.00000 -0.09698 -0.09588 3.04548 D7 1.04717 -0.00436 0.00000 -0.06557 -0.06642 0.98075 D8 -3.14152 -0.01600 0.00000 -0.13089 -0.13075 3.01091 D9 -1.04731 -0.01705 0.00000 -0.13919 -0.13833 -1.18564 D10 -2.85934 0.00117 0.00000 0.01105 0.01264 -2.84670 D11 0.28228 -0.00031 0.00000 -0.00441 -0.00305 0.27923 D12 1.30336 -0.00403 0.00000 -0.03622 -0.03746 1.26590 D13 -1.83821 -0.00551 0.00000 -0.05169 -0.05315 -1.89136 D14 -0.73858 0.00024 0.00000 -0.01261 -0.01262 -0.75120 D15 2.40303 -0.00124 0.00000 -0.02808 -0.02830 2.37473 D16 -0.00855 -0.00738 0.00000 -0.07488 -0.07261 -0.08116 D17 3.13306 -0.00334 0.00000 -0.03270 -0.02993 3.10313 D18 -2.12936 -0.01194 0.00000 -0.11128 -0.11262 -2.24198 D19 1.01225 -0.00790 0.00000 -0.06910 -0.06994 0.94232 D20 2.11167 -0.00080 0.00000 -0.05419 -0.05587 2.05580 D21 -1.02990 0.00324 0.00000 -0.01201 -0.01319 -1.04309 D22 -3.14157 0.00265 0.00000 0.02681 0.02645 -3.11512 D23 0.00003 -0.00015 0.00000 0.00283 0.00247 0.00250 D24 0.00000 -0.00171 0.00000 -0.01878 -0.01842 -0.01843 D25 -3.14159 -0.00452 0.00000 -0.04276 -0.04240 3.09920 D26 -3.14157 -0.00091 0.00000 -0.00926 -0.00911 3.13251 D27 0.00003 -0.00118 0.00000 -0.01163 -0.01148 -0.01145 D28 0.00000 0.00070 0.00000 0.00746 0.00730 0.00730 D29 -3.14159 0.00042 0.00000 0.00509 0.00493 -3.13666 Item Value Threshold Converged? Maximum Force 0.056215 0.000450 NO RMS Force 0.014648 0.000300 NO Maximum Displacement 1.116437 0.001800 NO RMS Displacement 0.300217 0.001200 NO Predicted change in Energy=-3.254120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555025 -1.313964 0.294390 2 6 0 -4.390500 0.198236 0.120987 3 1 0 -5.274851 -1.512019 1.095110 4 1 0 -4.961055 -1.741988 -0.627478 5 1 0 -3.681031 0.361734 -0.698505 6 1 0 -5.347405 0.637461 -0.182987 7 6 0 -3.952120 1.072123 1.322679 8 6 0 -3.756284 0.720950 2.578910 9 1 0 -3.837735 2.113713 1.055161 10 1 0 -3.470967 1.446205 3.328384 11 1 0 -3.882684 -0.280216 2.948346 12 6 0 -3.246363 -2.085377 0.545000 13 6 0 -3.141127 -3.389487 0.398019 14 1 0 -2.397047 -1.492989 0.838902 15 1 0 -2.214132 -3.918684 0.569196 16 1 0 -3.977719 -4.007214 0.099271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530975 0.000000 3 H 1.094773 2.157769 0.000000 4 H 1.094488 2.156433 1.765973 0.000000 5 H 2.134869 1.096196 3.044383 2.463565 0.000000 6 H 2.159586 1.095894 2.501811 2.451248 1.765952 7 C 2.667262 1.549168 2.911906 3.569354 2.159474 8 C 3.161945 2.591688 3.081211 4.218822 3.297900 9 H 3.583608 2.201654 3.900363 4.354257 2.483814 10 H 4.242503 3.562354 4.122208 5.294694 4.175648 11 H 2.926459 2.912173 2.624872 4.010758 3.708407 12 C 1.539637 2.589156 2.178560 2.105419 2.779136 13 C 2.513492 3.809125 2.926362 2.660457 3.945316 14 H 2.232804 2.710997 2.889249 2.964188 2.729878 15 H 3.512815 4.678301 3.928947 3.703460 4.699025 16 H 2.761331 4.225715 2.983327 2.574172 4.451087 6 7 8 9 10 6 H 0.000000 7 C 2.098281 0.000000 8 C 3.188528 1.319011 0.000000 9 H 2.447741 1.081462 2.065970 0.000000 10 H 4.062612 2.096258 1.081255 2.397421 0.000000 11 H 3.576700 2.115758 1.074613 3.052386 1.815067 12 C 3.515422 3.327564 3.503181 4.271105 4.502193 13 C 4.628340 4.628031 4.693654 5.585902 5.663898 14 H 3.779906 3.038436 3.126768 3.889813 3.998710 15 H 5.580469 5.338210 5.286150 6.265944 6.162368 16 H 4.850640 5.224657 5.343517 6.196698 6.357967 11 12 13 14 15 11 H 0.000000 12 C 3.072390 0.000000 13 C 4.089210 1.316579 0.000000 14 H 2.850910 1.076402 2.084403 0.000000 15 H 4.656487 2.104067 1.081051 2.447487 0.000000 16 H 4.692203 2.104046 1.081999 3.060539 1.827267 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 0.553506 -0.739922 0.472778 2 6 0 -0.783653 -1.101979 -0.178992 3 1 0 0.378750 -0.408455 1.501427 4 1 0 1.187847 -1.630764 0.516549 5 1 0 -0.572080 -1.447485 -1.197574 6 1 0 -1.238984 -1.939295 0.361897 7 6 0 -1.919827 -0.051284 -0.250192 8 6 0 -1.961473 1.164607 0.259377 9 1 0 -2.793620 -0.423155 -0.767644 10 1 0 -2.837151 1.789931 0.153215 11 1 0 -1.159708 1.606817 0.821886 12 6 0 1.388622 0.302256 -0.293335 13 6 0 2.672337 0.496365 -0.074756 14 1 0 0.865061 0.868411 -1.044329 15 1 0 3.249766 1.225866 -0.625281 16 1 0 3.223042 -0.062129 0.670582 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0565895 1.8998738 1.6225548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9949322598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998340 0.017622 0.014289 -0.052942 Ang= 6.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723043. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683598721 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0027 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 0.000208884 -0.014064769 0.006420841 2 6 0.004341087 0.017097624 0.001005369 3 1 0.005349731 -0.000341503 -0.003805345 4 1 -0.003531719 0.007802271 0.005658059 5 1 -0.004770698 0.003157701 0.004897184 6 1 0.004715931 -0.006110470 -0.003735637 7 6 -0.000386123 -0.009953703 -0.006129008 8 6 -0.001362901 0.000173759 0.001779687 9 1 0.001303994 -0.003691102 -0.000011572 10 1 -0.001695165 -0.002112165 -0.005016482 11 1 0.000896784 -0.000939629 -0.003846406 12 6 -0.006280386 0.008360665 0.001158660 13 6 0.002687996 -0.005581659 0.000130127 14 1 -0.000371735 -0.001762777 0.000821063 15 1 -0.004070270 0.004135360 -0.000343803 16 1 0.002964591 0.003830396 0.001017263 ------------------------------------------------------------------- Cartesian Forces: Max 0.017097624 RMS 0.005098070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021683651 RMS 0.005413405 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-02 DEPred=-3.25D-02 R= 3.65D-01 Trust test= 3.65D-01 RLast= 4.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00251 0.00856 0.01433 0.01470 Eigenvalues --- 0.03069 0.03069 0.03069 0.03079 0.03542 Eigenvalues --- 0.04182 0.05463 0.05604 0.09642 0.10456 Eigenvalues --- 0.13168 0.13780 0.15883 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16100 0.21878 0.22006 Eigenvalues --- 0.22043 0.26861 0.28494 0.29298 0.31852 Eigenvalues --- 0.31855 0.31863 0.31998 0.33232 0.33735 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.44475 Eigenvalues --- 0.60088 0.60590 RFO step: Lambda=-5.58068123D-03 EMin= 2.36795306D-03 Quartic linear search produced a step of -0.28711. Iteration 1 RMS(Cart)= 0.14798959 RMS(Int)= 0.00715188 Iteration 2 RMS(Cart)= 0.00940383 RMS(Int)= 0.00022669 Iteration 3 RMS(Cart)= 0.00004641 RMS(Int)= 0.00022451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89312 -0.00077 -0.01667 0.03308 0.01641 2.90953 R2 2.06882 -0.00624 0.01213 -0.03913 -0.02699 2.04183 R3 2.06828 -0.00651 0.01229 -0.04005 -0.02776 2.04052 R4 2.90949 -0.00836 0.00020 -0.02110 -0.02090 2.88859 R5 2.07151 -0.00628 0.01131 -0.03749 -0.02618 2.04533 R6 2.07094 -0.00553 0.01155 -0.03633 -0.02478 2.04616 R7 2.92750 -0.01993 -0.00497 -0.03913 -0.04411 2.88340 R8 2.49257 -0.00630 0.00375 -0.01562 -0.01188 2.48069 R9 2.04367 -0.00341 0.00912 -0.02624 -0.01712 2.02654 R10 2.04328 -0.00534 0.00923 -0.03051 -0.02128 2.02200 R11 2.03072 -0.00055 0.01283 -0.02804 -0.01521 2.01552 R12 2.48797 -0.00232 0.00507 -0.01382 -0.00875 2.47922 R13 2.03410 -0.00104 0.01186 -0.02702 -0.01516 2.01894 R14 2.04289 -0.00557 0.00934 -0.03122 -0.02188 2.02101 R15 2.04468 -0.00476 0.00882 -0.02844 -0.01962 2.02506 A1 1.90942 0.00510 0.00657 -0.01061 -0.00350 1.90592 A2 1.90789 -0.00284 0.00707 -0.02222 -0.01534 1.89255 A3 2.00643 -0.00986 -0.02121 0.00802 -0.01312 1.99331 A4 1.87693 -0.00179 0.00326 -0.00275 0.00052 1.87746 A5 1.92749 0.00013 -0.01125 -0.00389 -0.01507 1.91242 A6 1.83018 0.00963 0.01669 0.03197 0.04841 1.87859 A7 1.87711 0.01003 0.01596 -0.00144 0.01529 1.89240 A8 1.91076 0.00119 0.00616 -0.01270 -0.00674 1.90402 A9 2.09409 -0.02168 -0.04647 0.01867 -0.02772 2.06637 A10 1.87338 -0.00416 0.00431 -0.00632 -0.00135 1.87203 A11 1.88874 0.00343 -0.00011 -0.01094 -0.01082 1.87793 A12 1.80921 0.01207 0.02274 0.01048 0.03321 1.84242 A13 2.25313 -0.00990 -0.03197 0.03227 0.00006 2.25319 A14 1.96205 0.00444 0.01077 -0.00791 0.00262 1.96467 A15 2.06725 0.00547 0.02141 -0.02311 -0.00194 2.06531 A16 2.11854 -0.00026 0.00668 -0.01346 -0.00687 2.11166 A17 2.16277 -0.00350 -0.00601 -0.00382 -0.00992 2.15285 A18 2.00165 0.00378 -0.00060 0.01770 0.01701 2.01866 A19 2.14845 0.00264 -0.00191 0.01230 0.01029 2.15874 A20 2.02569 -0.00001 -0.00750 0.01552 0.00792 2.03360 A21 2.10894 -0.00263 0.00944 -0.02751 -0.01816 2.09078 A22 2.13619 -0.00135 0.00161 -0.00888 -0.00727 2.12892 A23 2.13475 -0.00069 0.00203 -0.00680 -0.00476 2.12998 A24 2.01225 0.00204 -0.00364 0.01567 0.01203 2.02428 D1 -3.12237 -0.00215 -0.00554 0.06970 0.06447 -3.05790 D2 -1.09221 -0.00092 0.01294 0.05471 0.06768 -1.02452 D3 0.99443 0.00071 0.01511 0.07178 0.08685 1.08127 D4 -1.07131 -0.00301 0.00688 0.04735 0.05438 -1.01693 D5 0.95885 -0.00178 0.02535 0.03237 0.05760 1.01644 D6 3.04548 -0.00015 0.02753 0.04943 0.07676 3.12224 D7 0.98075 0.00097 0.01907 0.07748 0.09671 1.07746 D8 3.01091 0.00219 0.03754 0.06249 0.09992 3.11084 D9 -1.18564 0.00383 0.03972 0.07956 0.11909 -1.06655 D10 -2.84670 0.00080 -0.00363 0.06015 0.05608 -2.79062 D11 0.27923 0.00126 0.00088 0.08254 0.08320 0.36243 D12 1.26590 0.00143 0.01076 0.07144 0.08237 1.34827 D13 -1.89136 0.00188 0.01526 0.09383 0.10949 -1.78187 D14 -0.75120 -0.00174 0.00362 0.05923 0.06277 -0.68843 D15 2.37473 -0.00129 0.00813 0.08162 0.08989 2.46462 D16 -0.08116 0.00116 0.02085 0.13078 0.15122 0.07006 D17 3.10313 0.00059 0.00859 0.09563 0.10365 -3.07640 D18 -2.24198 0.00100 0.03233 0.12818 0.16079 -2.08119 D19 0.94232 0.00043 0.02008 0.09304 0.11322 1.05554 D20 2.05580 -0.00133 0.01604 0.13493 0.15137 2.20717 D21 -1.04309 -0.00191 0.00379 0.09979 0.10379 -0.93930 D22 -3.11512 0.00000 -0.00759 -0.01294 -0.02041 -3.13553 D23 0.00250 0.00123 -0.00071 0.00941 0.00882 0.01132 D24 -0.01843 0.00055 0.00529 0.02443 0.02960 0.01117 D25 3.09920 0.00178 0.01217 0.04678 0.05883 -3.12516 D26 3.13251 0.00039 0.00261 0.01458 0.01703 -3.13365 D27 -0.01145 0.00047 0.00330 0.01586 0.01899 0.00754 D28 0.00730 -0.00011 -0.00210 -0.00923 -0.01117 -0.00387 D29 -3.13666 -0.00004 -0.00142 -0.00795 -0.00920 3.13732 Item Value Threshold Converged? Maximum Force 0.021684 0.000450 NO RMS Force 0.005413 0.000300 NO Maximum Displacement 0.498577 0.001800 NO RMS Displacement 0.149439 0.001200 NO Predicted change in Energy=-6.413696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.600646 -1.302042 0.255920 2 6 0 -4.428525 0.219185 0.092236 3 1 0 -5.368781 -1.495736 0.990705 4 1 0 -4.938849 -1.710581 -0.684654 5 1 0 -3.719161 0.399386 -0.705131 6 1 0 -5.372812 0.651532 -0.214050 7 6 0 -3.979013 1.032888 1.302186 8 6 0 -3.634313 0.616215 2.498351 9 1 0 -3.951173 2.086165 1.102498 10 1 0 -3.342464 1.308679 3.260063 11 1 0 -3.618848 -0.412657 2.778965 12 6 0 -3.320041 -2.039216 0.647283 13 6 0 -3.139166 -3.326795 0.472270 14 1 0 -2.549136 -1.450990 1.095754 15 1 0 -2.233820 -3.816251 0.763058 16 1 0 -3.889297 -3.951296 0.029930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539660 0.000000 3 H 1.080490 2.152274 0.000000 4 H 1.079799 2.141959 1.742937 0.000000 5 H 2.143710 1.082342 3.031269 2.437215 0.000000 6 H 2.152572 1.082780 2.462156 2.447320 1.743359 7 C 2.633059 1.525828 2.902140 3.520717 2.120889 8 C 3.105158 2.564721 3.121172 4.152989 3.211933 9 H 3.552247 2.175800 3.853846 4.310998 2.483259 10 H 4.174179 3.521598 4.137716 5.217775 4.085521 11 H 2.849682 2.876337 2.726389 3.927298 3.578883 12 C 1.528574 2.576275 2.147241 2.121933 2.816931 13 C 2.506463 3.792209 2.931337 2.681321 3.950581 14 H 2.221756 2.707146 2.821957 2.991316 2.834790 15 H 3.490029 4.642357 3.906993 3.721143 4.704616 16 H 2.752387 4.205659 3.023530 2.575460 4.415619 6 7 8 9 10 6 H 0.000000 7 C 2.094535 0.000000 8 C 3.221917 1.312725 0.000000 9 H 2.410919 1.072400 2.051721 0.000000 10 H 4.077207 2.077147 1.069994 2.372783 0.000000 11 H 3.628640 2.097665 1.066565 3.027391 1.808548 12 C 3.492262 3.209512 3.252158 4.198133 4.246825 13 C 4.613816 4.516741 4.460662 5.509690 5.413016 14 H 3.756240 2.873468 2.723642 3.804894 3.595745 15 H 5.546990 5.181748 4.961792 6.156544 5.807671 16 H 4.842146 5.144782 5.198103 6.132305 6.196784 11 12 13 14 15 11 H 0.000000 12 C 2.697971 0.000000 13 C 3.747417 1.311947 0.000000 14 H 2.248471 1.068378 2.062889 0.000000 15 H 4.191257 2.085937 1.069475 2.409268 0.000000 16 H 4.489131 2.088355 1.071617 3.030436 1.815577 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 0.537732 -0.832102 0.432162 2 6 0 -0.832728 -1.116397 -0.209373 3 1 0 0.402092 -0.628665 1.484623 4 1 0 1.145287 -1.720747 0.347588 5 1 0 -0.674804 -1.401341 -1.241521 6 1 0 -1.289538 -1.961116 0.290815 7 6 0 -1.885324 -0.011915 -0.191613 8 6 0 -1.782850 1.222456 0.243213 9 1 0 -2.822566 -0.329935 -0.604509 10 1 0 -2.615025 1.893494 0.197605 11 1 0 -0.885674 1.626572 0.654706 12 6 0 1.307052 0.318343 -0.216809 13 6 0 2.603062 0.484871 -0.099203 14 1 0 0.731341 1.017205 -0.783889 15 1 0 3.112874 1.304562 -0.559611 16 1 0 3.214360 -0.191565 0.463924 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8089823 2.0626282 1.6952612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9169450533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.019352 -0.006511 0.012064 Ang= -2.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723133. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684977597 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007464728 -0.000521310 0.006347525 2 6 0.003892059 0.002844684 0.006462815 3 1 -0.002201779 -0.000452118 0.003443474 4 1 -0.003686879 -0.000078498 -0.002624773 5 1 0.001358381 0.001943640 -0.003447193 6 1 -0.002677574 -0.001369997 -0.004440861 7 6 -0.000656962 -0.005022414 -0.006794888 8 6 -0.000666139 -0.001099805 0.002311057 9 1 0.000022017 0.003700915 -0.000584334 10 1 0.000710328 0.002265555 0.001789369 11 1 -0.001981819 -0.004246079 0.000949741 12 6 -0.005860198 0.005874921 -0.002407767 13 6 0.000329222 -0.003255629 -0.001088713 14 1 0.003236772 0.002025052 0.000393138 15 1 0.002700240 -0.001012663 0.001195379 16 1 -0.001982397 -0.001596253 -0.001503967 ------------------------------------------------------------------- Cartesian Forces: Max 0.007464728 RMS 0.003192724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007813808 RMS 0.002440804 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-03 DEPred=-6.41D-04 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 5.0454D-01 1.4345D+00 Trust test= 2.15D+00 RLast= 4.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00289 0.00911 0.01417 0.01514 Eigenvalues --- 0.03065 0.03069 0.03069 0.03176 0.03695 Eigenvalues --- 0.04285 0.05487 0.05626 0.09415 0.10165 Eigenvalues --- 0.13147 0.13700 0.15830 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16085 0.21676 0.22004 Eigenvalues --- 0.22091 0.26383 0.27278 0.28642 0.31854 Eigenvalues --- 0.31855 0.31864 0.32735 0.33001 0.33862 Eigenvalues --- 0.33875 0.33875 0.33875 0.34050 0.40816 Eigenvalues --- 0.60483 0.64125 RFO step: Lambda=-4.46673292D-03 EMin= 2.33813780D-03 Quartic linear search produced a step of -0.31070. Iteration 1 RMS(Cart)= 0.15477928 RMS(Int)= 0.01140214 Iteration 2 RMS(Cart)= 0.01795291 RMS(Int)= 0.00020437 Iteration 3 RMS(Cart)= 0.00016173 RMS(Int)= 0.00018162 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90953 -0.00057 -0.00510 -0.00396 -0.00906 2.90048 R2 2.04183 0.00399 0.00839 0.00046 0.00885 2.05068 R3 2.04052 0.00347 0.00862 -0.00101 0.00761 2.04814 R4 2.88859 -0.00318 0.00650 -0.02122 -0.01472 2.87387 R5 2.04533 0.00375 0.00813 -0.00017 0.00796 2.05329 R6 2.04616 0.00304 0.00770 -0.00055 0.00715 2.05331 R7 2.88340 -0.00495 0.01370 -0.04493 -0.03123 2.85217 R8 2.48069 0.00507 0.00369 0.00116 0.00486 2.48555 R9 2.02654 0.00374 0.00532 0.00364 0.00896 2.03550 R10 2.02200 0.00293 0.00661 -0.00063 0.00598 2.02797 R11 2.01552 0.00432 0.00473 0.00912 0.01384 2.02936 R12 2.47922 0.00609 0.00272 0.00554 0.00826 2.48748 R13 2.01894 0.00362 0.00471 0.00695 0.01166 2.03060 R14 2.02101 0.00307 0.00680 -0.00066 0.00614 2.02715 R15 2.02506 0.00294 0.00610 0.00014 0.00624 2.03130 A1 1.90592 0.00033 0.00109 0.01065 0.01191 1.91784 A2 1.89255 -0.00044 0.00477 -0.01848 -0.01360 1.87895 A3 1.99331 -0.00183 0.00408 -0.02837 -0.02422 1.96909 A4 1.87746 -0.00044 -0.00016 -0.00466 -0.00491 1.87255 A5 1.91242 0.00167 0.00468 0.00315 0.00789 1.92032 A6 1.87859 0.00074 -0.01504 0.03879 0.02351 1.90210 A7 1.89240 0.00208 -0.00475 0.03281 0.02849 1.92089 A8 1.90402 0.00064 0.00210 -0.00700 -0.00463 1.89939 A9 2.06637 -0.00781 0.00861 -0.07358 -0.06474 2.00163 A10 1.87203 -0.00195 0.00042 -0.01570 -0.01569 1.85634 A11 1.87793 0.00367 0.00336 0.01807 0.02164 1.89956 A12 1.84242 0.00370 -0.01032 0.04862 0.03773 1.88015 A13 2.25319 -0.00352 -0.00002 -0.03482 -0.03502 2.21818 A14 1.96467 0.00184 -0.00081 0.01575 0.01476 1.97943 A15 2.06531 0.00168 0.00060 0.01918 0.01960 2.08491 A16 2.11166 -0.00010 0.00214 -0.00054 0.00156 2.11322 A17 2.15285 -0.00077 0.00308 -0.01392 -0.01087 2.14198 A18 2.01866 0.00087 -0.00528 0.01452 0.00920 2.02787 A19 2.15874 0.00035 -0.00320 0.00647 0.00326 2.16200 A20 2.03360 0.00007 -0.00246 0.00080 -0.00168 2.03192 A21 2.09078 -0.00041 0.00564 -0.00717 -0.00154 2.08924 A22 2.12892 -0.00062 0.00226 -0.00633 -0.00407 2.12485 A23 2.12998 0.00023 0.00148 -0.00084 0.00064 2.13062 A24 2.02428 0.00039 -0.00374 0.00717 0.00343 2.02771 D1 -3.05790 -0.00056 -0.02003 -0.09264 -0.11272 3.11256 D2 -1.02452 -0.00138 -0.02103 -0.09700 -0.11824 -1.14276 D3 1.08127 -0.00150 -0.02698 -0.09051 -0.11723 0.96404 D4 -1.01693 -0.00114 -0.01690 -0.10269 -0.11974 -1.13667 D5 1.01644 -0.00196 -0.01790 -0.10705 -0.12525 0.89119 D6 3.12224 -0.00209 -0.02385 -0.10056 -0.12425 2.99800 D7 1.07746 -0.00169 -0.03005 -0.08479 -0.11479 0.96267 D8 3.11084 -0.00251 -0.03105 -0.08915 -0.12031 2.99053 D9 -1.06655 -0.00264 -0.03700 -0.08266 -0.11930 -1.18585 D10 -2.79062 0.00078 -0.01742 0.03594 0.01860 -2.77202 D11 0.36243 0.00015 -0.02585 0.02565 -0.00016 0.36227 D12 1.34827 0.00038 -0.02559 0.03985 0.01439 1.36265 D13 -1.78187 -0.00025 -0.03402 0.02956 -0.00438 -1.78625 D14 -0.68843 -0.00041 -0.01950 0.02206 0.00242 -0.68601 D15 2.46462 -0.00104 -0.02793 0.01177 -0.01635 2.44828 D16 0.07006 -0.00166 -0.04698 -0.15331 -0.20009 -0.13003 D17 -3.07640 -0.00041 -0.03220 -0.12348 -0.15556 3.05123 D18 -2.08119 -0.00188 -0.04996 -0.15915 -0.20878 -2.28996 D19 1.05554 -0.00062 -0.03518 -0.12932 -0.16424 0.89129 D20 2.20717 -0.00305 -0.04703 -0.17237 -0.21982 1.98735 D21 -0.93930 -0.00180 -0.03225 -0.14254 -0.17529 -1.11458 D22 -3.13553 0.00067 0.00634 0.01963 0.02602 -3.10952 D23 0.01132 -0.00093 -0.00274 0.00611 0.00342 0.01474 D24 0.01117 -0.00064 -0.00920 -0.01165 -0.02089 -0.00972 D25 -3.12516 -0.00224 -0.01828 -0.02516 -0.04349 3.11453 D26 -3.13365 -0.00014 -0.00529 0.00025 -0.00501 -3.13865 D27 0.00754 -0.00006 -0.00590 0.00295 -0.00292 0.00463 D28 -0.00387 0.00051 0.00347 0.01091 0.01434 0.01048 D29 3.13732 0.00060 0.00286 0.01361 0.01643 -3.12943 Item Value Threshold Converged? Maximum Force 0.007814 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.713049 0.001800 NO RMS Displacement 0.156018 0.001200 NO Predicted change in Energy=-3.732372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.583383 -1.283202 0.343388 2 6 0 -4.396117 0.217246 0.079945 3 1 0 -5.251644 -1.429444 1.185790 4 1 0 -5.064594 -1.712365 -0.527784 5 1 0 -3.704402 0.367398 -0.744426 6 1 0 -5.346084 0.638856 -0.236959 7 6 0 -3.915343 1.011012 1.270233 8 6 0 -3.778981 0.582997 2.506440 9 1 0 -3.706398 2.042467 1.040716 10 1 0 -3.454455 1.242468 3.288391 11 1 0 -3.996178 -0.427395 2.798285 12 6 0 -3.268943 -2.007395 0.589512 13 6 0 -3.107604 -3.305415 0.441851 14 1 0 -2.437607 -1.398811 0.894729 15 1 0 -2.164527 -3.781683 0.627618 16 1 0 -3.909784 -3.948250 0.127657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534867 0.000000 3 H 1.085173 2.160187 0.000000 4 H 1.083828 2.130632 1.746817 0.000000 5 H 2.163430 1.086556 3.057504 2.494488 0.000000 6 H 2.147748 1.086563 2.512170 2.385803 1.739636 7 C 2.562954 1.509302 2.783640 3.459829 2.125461 8 C 2.967921 2.530318 2.821838 4.015968 3.258861 9 H 3.509337 2.174907 3.803024 4.289947 2.447977 10 H 4.040610 3.497418 3.845767 5.087904 4.134227 11 H 2.665284 2.822213 2.276057 3.722283 3.642476 12 C 1.520785 2.545429 2.149576 2.135358 2.758379 13 C 2.505387 3.768340 2.944422 2.703296 3.905506 14 H 2.218491 2.666698 2.829216 3.003818 2.722333 15 H 3.489135 4.612090 3.921081 3.745319 4.633421 16 H 2.757309 4.194062 3.043783 2.600455 4.407667 6 7 8 9 10 6 H 0.000000 7 C 2.111195 0.000000 8 C 3.159932 1.315294 0.000000 9 H 2.508215 1.077142 2.069702 0.000000 10 H 4.046072 2.083015 1.073157 2.399066 0.000000 11 H 3.488817 2.100118 1.073891 3.045200 1.822666 12 C 3.464132 3.161011 3.262649 4.098333 4.228471 13 C 4.585723 4.468803 4.453429 5.414521 5.376462 14 H 3.727203 2.851658 2.885214 3.670632 3.706744 15 H 5.514614 5.142785 5.018652 6.038936 5.829728 16 H 4.820523 5.089183 5.119367 6.063310 6.094351 11 12 13 14 15 11 H 0.000000 12 C 2.811396 0.000000 13 C 3.824310 1.316318 0.000000 14 H 2.645056 1.074547 2.071023 0.000000 15 H 4.395224 2.090284 1.072723 2.413297 0.000000 16 H 4.419970 2.095449 1.074917 3.042260 1.823082 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 0.482401 -0.731423 0.512615 2 6 0 -0.826002 -1.113541 -0.192993 3 1 0 0.267568 -0.338777 1.501189 4 1 0 1.061426 -1.638011 0.644947 5 1 0 -0.616269 -1.479671 -1.194275 6 1 0 -1.286238 -1.938238 0.344293 7 6 0 -1.841465 -0.000629 -0.283828 8 6 0 -1.773865 1.183283 0.285191 9 1 0 -2.713831 -0.263062 -0.858582 10 1 0 -2.569726 1.895295 0.178838 11 1 0 -0.940770 1.490396 0.889240 12 6 0 1.307788 0.271704 -0.278118 13 6 0 2.601074 0.451343 -0.111288 14 1 0 0.780470 0.850101 -1.014355 15 1 0 3.149748 1.171399 -0.686798 16 1 0 3.168037 -0.113858 0.606031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605114 2.0677262 1.7523429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0625334637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.020476 0.005049 0.002611 Ang= 2.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687663553 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002313989 -0.002075086 -0.003511148 2 6 -0.000992194 0.000378000 0.002632166 3 1 -0.000122308 0.001175447 -0.000098930 4 1 -0.001065073 -0.002616417 0.000734292 5 1 0.000436776 -0.001725171 -0.000080916 6 1 -0.000691470 0.000496390 -0.000831768 7 6 -0.001003927 0.004597835 -0.001641740 8 6 -0.001296448 -0.000083705 0.002030320 9 1 0.001815253 0.000099084 0.002011135 10 1 0.000252199 -0.000128687 0.000283514 11 1 0.001414040 0.000957360 -0.000221062 12 6 -0.001157961 -0.001131633 -0.002231057 13 6 0.000530800 0.000183265 -0.000187717 14 1 -0.000703528 0.000174457 0.000974225 15 1 0.000537613 -0.000203624 0.000065198 16 1 -0.000267761 -0.000097515 0.000073485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597835 RMS 0.001410775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006061769 RMS 0.001455167 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-03 DEPred=-3.73D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 8.4853D-01 1.7973D+00 Trust test= 7.20D-01 RLast= 5.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00343 0.01001 0.01419 0.01671 Eigenvalues --- 0.03062 0.03069 0.03073 0.03273 0.04005 Eigenvalues --- 0.04688 0.05522 0.05572 0.08729 0.09593 Eigenvalues --- 0.12936 0.13714 0.14939 0.16000 0.16000 Eigenvalues --- 0.16007 0.16076 0.16285 0.21137 0.22019 Eigenvalues --- 0.22381 0.25183 0.27118 0.29265 0.31854 Eigenvalues --- 0.31861 0.31870 0.32669 0.33671 0.33860 Eigenvalues --- 0.33875 0.33875 0.33881 0.36343 0.39559 Eigenvalues --- 0.60552 0.63713 RFO step: Lambda=-8.76070860D-04 EMin= 2.17001176D-03 Quartic linear search produced a step of -0.08153. Iteration 1 RMS(Cart)= 0.06442506 RMS(Int)= 0.00162660 Iteration 2 RMS(Cart)= 0.00226975 RMS(Int)= 0.00006074 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00006069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90048 0.00376 0.00074 0.00827 0.00901 2.90949 R2 2.05068 -0.00016 -0.00072 -0.00057 -0.00129 2.04939 R3 2.04814 0.00092 -0.00062 0.00209 0.00147 2.04961 R4 2.87387 -0.00062 0.00120 -0.00532 -0.00412 2.86975 R5 2.05329 0.00010 -0.00065 0.00000 -0.00065 2.05265 R6 2.05331 0.00104 -0.00058 0.00255 0.00197 2.05528 R7 2.85217 0.00518 0.00255 0.00712 0.00966 2.86183 R8 2.48555 0.00176 -0.00040 0.00229 0.00189 2.48744 R9 2.03550 0.00002 -0.00073 0.00048 -0.00025 2.03525 R10 2.02797 0.00020 -0.00049 0.00025 -0.00024 2.02773 R11 2.02936 -0.00125 -0.00113 -0.00149 -0.00262 2.02674 R12 2.48748 0.00022 -0.00067 0.00096 0.00029 2.48777 R13 2.03060 -0.00017 -0.00095 0.00083 -0.00012 2.03048 R14 2.02715 0.00057 -0.00050 0.00114 0.00064 2.02779 R15 2.03130 0.00024 -0.00051 0.00046 -0.00005 2.03125 A1 1.91784 -0.00147 -0.00097 -0.00920 -0.01017 1.90767 A2 1.87895 0.00209 0.00111 0.01568 0.01677 1.89572 A3 1.96909 0.00043 0.00197 -0.00350 -0.00157 1.96752 A4 1.87255 -0.00047 0.00040 -0.00693 -0.00647 1.86607 A5 1.92032 0.00088 -0.00064 0.00135 0.00067 1.92099 A6 1.90210 -0.00150 -0.00192 0.00279 0.00084 1.90294 A7 1.92089 -0.00353 -0.00232 -0.01546 -0.01780 1.90309 A8 1.89939 -0.00095 0.00038 0.00065 0.00087 1.90026 A9 2.00163 0.00606 0.00528 0.00953 0.01476 2.01639 A10 1.85634 0.00098 0.00128 -0.00331 -0.00204 1.85430 A11 1.89956 -0.00081 -0.00176 0.00027 -0.00143 1.89813 A12 1.88015 -0.00204 -0.00308 0.00790 0.00478 1.88493 A13 2.21818 0.00079 0.00285 -0.00445 -0.00170 2.21647 A14 1.97943 0.00204 -0.00120 0.01459 0.01328 1.99271 A15 2.08491 -0.00281 -0.00160 -0.00925 -0.01096 2.07396 A16 2.11322 0.00013 -0.00013 0.00109 0.00081 2.11403 A17 2.14198 0.00031 0.00089 -0.00112 -0.00039 2.14159 A18 2.02787 -0.00042 -0.00075 0.00048 -0.00042 2.02745 A19 2.16200 0.00154 -0.00027 0.00696 0.00665 2.16865 A20 2.03192 -0.00129 0.00014 -0.00594 -0.00585 2.02608 A21 2.08924 -0.00025 0.00013 -0.00092 -0.00083 2.08840 A22 2.12485 -0.00001 0.00033 -0.00100 -0.00066 2.12418 A23 2.13062 -0.00008 -0.00005 -0.00056 -0.00061 2.13001 A24 2.02771 0.00009 -0.00028 0.00156 0.00128 2.02899 D1 3.11256 0.00052 0.00919 -0.03620 -0.02701 3.08555 D2 -1.14276 -0.00082 0.00964 -0.04846 -0.03878 -1.18154 D3 0.96404 -0.00009 0.00956 -0.03142 -0.02182 0.94222 D4 -1.13667 0.00035 0.00976 -0.04056 -0.03085 -1.16752 D5 0.89119 -0.00099 0.01021 -0.05282 -0.04261 0.84858 D6 2.99800 -0.00026 0.01013 -0.03578 -0.02566 2.97233 D7 0.96267 0.00016 0.00936 -0.02868 -0.01935 0.94332 D8 2.99053 -0.00118 0.00981 -0.04094 -0.03111 2.95942 D9 -1.18585 -0.00045 0.00973 -0.02389 -0.01416 -1.20001 D10 -2.77202 -0.00072 -0.00152 0.09460 0.09309 -2.67893 D11 0.36227 -0.00044 0.00001 0.11147 0.11147 0.47373 D12 1.36265 0.00022 -0.00117 0.10801 0.10684 1.46950 D13 -1.78625 0.00050 0.00036 0.12488 0.12522 -1.66102 D14 -0.68601 0.00117 -0.00020 0.11397 0.11380 -0.57221 D15 2.44828 0.00145 0.00133 0.13084 0.13218 2.58045 D16 -0.13003 -0.00063 0.01631 -0.04978 -0.03344 -0.16347 D17 3.05123 -0.00106 0.01268 -0.07623 -0.06366 2.98756 D18 -2.28996 0.00028 0.01702 -0.03653 -0.01947 -2.30943 D19 0.89129 -0.00015 0.01339 -0.06298 -0.04969 0.84160 D20 1.98735 0.00062 0.01792 -0.03693 -0.01885 1.96849 D21 -1.11458 0.00019 0.01429 -0.06337 -0.04908 -1.16366 D22 -3.10952 -0.00047 -0.00212 -0.01858 -0.02060 -3.13011 D23 0.01474 0.00069 -0.00028 0.01357 0.01339 0.02814 D24 -0.00972 0.00009 0.00170 0.00978 0.01137 0.00165 D25 3.11453 0.00125 0.00355 0.04193 0.04537 -3.12329 D26 -3.13865 0.00010 0.00041 0.00848 0.00890 -3.12975 D27 0.00463 0.00001 0.00024 0.00660 0.00685 0.01148 D28 0.01048 -0.00018 -0.00117 -0.00890 -0.01008 0.00040 D29 -3.12943 -0.00027 -0.00134 -0.01077 -0.01212 -3.14156 Item Value Threshold Converged? Maximum Force 0.006062 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.267960 0.001800 NO RMS Displacement 0.064141 0.001200 NO Predicted change in Energy=-4.938053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.590882 -1.300873 0.372425 2 6 0 -4.395673 0.200362 0.091967 3 1 0 -5.243308 -1.423457 1.230001 4 1 0 -5.097134 -1.748627 -0.475866 5 1 0 -3.697063 0.319132 -0.731256 6 1 0 -5.339737 0.620650 -0.247134 7 6 0 -3.910512 1.025866 1.265260 8 6 0 -3.805854 0.636500 2.518286 9 1 0 -3.638571 2.036493 1.011033 10 1 0 -3.458235 1.307203 3.280331 11 1 0 -4.043808 -0.359385 2.837435 12 6 0 -3.279266 -2.029344 0.607288 13 6 0 -3.092053 -3.311679 0.375639 14 1 0 -2.472693 -1.436254 0.997417 15 1 0 -2.149457 -3.787564 0.566700 16 1 0 -3.871798 -3.940539 -0.014141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539634 0.000000 3 H 1.084492 2.156477 0.000000 4 H 1.084606 2.147799 1.742723 0.000000 5 H 2.154400 1.086213 3.045327 2.510189 0.000000 6 H 2.153344 1.087606 2.523806 2.392623 1.738869 7 C 2.583365 1.514415 2.788686 3.483877 2.128640 8 C 2.995731 2.534783 2.823008 4.039948 3.266815 9 H 3.528843 2.188438 3.820259 4.320348 2.447105 10 H 4.067047 3.502792 3.853160 5.112054 4.138375 11 H 2.694803 2.823954 2.270438 3.743988 3.649133 12 C 1.518607 2.546274 2.147634 2.134636 2.735250 13 C 2.507955 3.756905 2.987176 2.681146 3.843701 14 H 2.212616 2.682575 2.780390 3.025861 2.751140 15 H 3.490262 4.601567 3.949796 3.732695 4.576540 16 H 2.763033 4.175257 3.124842 2.553257 4.323145 6 7 8 9 10 6 H 0.000000 7 C 2.119957 0.000000 8 C 3.162371 1.316295 0.000000 9 H 2.545891 1.077010 2.063922 0.000000 10 H 4.056403 2.084278 1.073030 2.390418 0.000000 11 H 3.486325 2.099624 1.072504 3.039768 1.821145 12 C 3.463819 3.188370 3.322037 4.101602 4.278987 13 C 4.571996 4.502844 4.548469 5.413442 5.468583 14 H 3.741618 2.863756 2.895975 3.663254 3.702640 15 H 5.502051 5.172853 5.111231 6.027813 5.918897 16 H 4.797247 5.128698 5.231331 6.068797 6.209942 11 12 13 14 15 11 H 0.000000 12 C 2.889089 0.000000 13 C 3.960091 1.316470 0.000000 14 H 2.648342 1.074485 2.070612 0.000000 15 H 4.527385 2.090324 1.073060 2.412190 0.000000 16 H 4.581019 2.095217 1.074893 3.041741 1.824072 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 0.497550 -0.702688 0.533370 2 6 0 -0.794331 -1.109699 -0.198653 3 1 0 0.245774 -0.304126 1.510038 4 1 0 1.095914 -1.591827 0.699994 5 1 0 -0.542071 -1.454883 -1.197188 6 1 0 -1.236527 -1.960482 0.314687 7 6 0 -1.849962 -0.029468 -0.309089 8 6 0 -1.850825 1.141568 0.292000 9 1 0 -2.677111 -0.284960 -0.949790 10 1 0 -2.657507 1.835473 0.153603 11 1 0 -1.051908 1.466205 0.929659 12 6 0 1.319799 0.308657 -0.245894 13 6 0 2.624137 0.447284 -0.133736 14 1 0 0.773272 0.945171 -0.917218 15 1 0 3.163534 1.183962 -0.697485 16 1 0 3.208431 -0.168444 0.525715 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0903804 2.0164371 1.7282514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4080587558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001829 0.002413 -0.007629 Ang= -0.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688296869 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250111 -0.000731527 -0.000562097 2 6 -0.000368738 0.000339461 -0.000573568 3 1 -0.000234135 0.000145901 0.000940406 4 1 -0.000382438 -0.000385647 0.000333433 5 1 0.000561204 -0.000141639 -0.000137937 6 1 -0.000113352 0.000251872 0.000037458 7 6 0.000707266 0.000471554 -0.000837153 8 6 0.000812674 -0.000457652 0.000023681 9 1 -0.000598129 0.000122636 0.000325119 10 1 -0.000281581 0.000157557 0.000370342 11 1 -0.000488374 0.000268147 0.000442578 12 6 -0.000917827 -0.000592039 -0.000027293 13 6 0.000124656 0.000576274 -0.000619962 14 1 -0.000239240 0.000223651 0.000482152 15 1 0.000234431 -0.000131439 0.000038392 16 1 -0.000066528 -0.000117110 -0.000235551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250111 RMS 0.000472692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079642 RMS 0.000382863 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.33D-04 DEPred=-4.94D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.4270D+00 9.5728D-01 Trust test= 1.28D+00 RLast= 3.19D-01 DXMaxT set to 9.57D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00353 0.01088 0.01418 0.01714 Eigenvalues --- 0.03062 0.03069 0.03082 0.03462 0.03969 Eigenvalues --- 0.05299 0.05529 0.05599 0.08732 0.09741 Eigenvalues --- 0.13038 0.13954 0.14999 0.15971 0.16000 Eigenvalues --- 0.16008 0.16074 0.16444 0.21236 0.21982 Eigenvalues --- 0.22704 0.25745 0.27054 0.29059 0.31845 Eigenvalues --- 0.31860 0.31953 0.32647 0.33625 0.33835 Eigenvalues --- 0.33875 0.33875 0.33888 0.35906 0.41120 Eigenvalues --- 0.60427 0.63578 RFO step: Lambda=-9.21550930D-04 EMin= 9.40099168D-04 Quartic linear search produced a step of 0.60736. Iteration 1 RMS(Cart)= 0.11598302 RMS(Int)= 0.03091212 Iteration 2 RMS(Cart)= 0.05112461 RMS(Int)= 0.00158857 Iteration 3 RMS(Cart)= 0.00228656 RMS(Int)= 0.00005183 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00005180 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90949 0.00108 0.00547 0.01043 0.01590 2.92539 R2 2.04939 0.00087 -0.00078 -0.00011 -0.00089 2.04850 R3 2.04961 0.00008 0.00089 -0.00268 -0.00178 2.04783 R4 2.86975 -0.00078 -0.00250 -0.00920 -0.01170 2.85805 R5 2.05265 0.00045 -0.00039 -0.00154 -0.00194 2.05071 R6 2.05528 0.00018 0.00120 -0.00170 -0.00051 2.05477 R7 2.86183 0.00061 0.00587 -0.00161 0.00426 2.86609 R8 2.48744 0.00081 0.00115 0.00136 0.00251 2.48995 R9 2.03525 -0.00011 -0.00015 -0.00236 -0.00251 2.03274 R10 2.02773 0.00027 -0.00015 -0.00168 -0.00183 2.02590 R11 2.02674 -0.00001 -0.00159 -0.00248 -0.00407 2.02267 R12 2.48777 -0.00013 0.00018 -0.00070 -0.00053 2.48724 R13 2.03048 0.00012 -0.00007 -0.00123 -0.00130 2.02918 R14 2.02779 0.00027 0.00039 -0.00142 -0.00103 2.02675 R15 2.03125 0.00020 -0.00003 -0.00162 -0.00165 2.02960 A1 1.90767 0.00018 -0.00618 0.00024 -0.00592 1.90175 A2 1.89572 -0.00001 0.01019 0.00024 0.01043 1.90615 A3 1.96752 -0.00001 -0.00095 -0.00212 -0.00311 1.96441 A4 1.86607 -0.00005 -0.00393 -0.00422 -0.00810 1.85797 A5 1.92099 0.00001 0.00041 0.00282 0.00319 1.92418 A6 1.90294 -0.00012 0.00051 0.00288 0.00334 1.90628 A7 1.90309 -0.00046 -0.01081 -0.00626 -0.01706 1.88604 A8 1.90026 -0.00002 0.00053 -0.00111 -0.00078 1.89948 A9 2.01639 0.00095 0.00897 0.00589 0.01482 2.03121 A10 1.85430 0.00023 -0.00124 -0.00160 -0.00291 1.85139 A11 1.89813 -0.00016 -0.00087 0.00095 0.00021 1.89834 A12 1.88493 -0.00059 0.00291 0.00163 0.00441 1.88934 A13 2.21647 0.00045 -0.00103 0.00177 0.00065 2.21712 A14 1.99271 -0.00003 0.00807 0.00560 0.01358 2.00629 A15 2.07396 -0.00042 -0.00665 -0.00758 -0.01433 2.05963 A16 2.11403 -0.00002 0.00049 -0.00117 -0.00077 2.11326 A17 2.14159 0.00038 -0.00024 0.00150 0.00117 2.14276 A18 2.02745 -0.00036 -0.00025 0.00000 -0.00035 2.02710 A19 2.16865 0.00035 0.00404 0.00627 0.01028 2.17893 A20 2.02608 -0.00051 -0.00355 -0.00427 -0.00785 2.01823 A21 2.08840 0.00016 -0.00051 -0.00189 -0.00243 2.08598 A22 2.12418 -0.00001 -0.00040 -0.00182 -0.00223 2.12195 A23 2.13001 0.00005 -0.00037 -0.00047 -0.00084 2.12917 A24 2.02899 -0.00004 0.00077 0.00229 0.00306 2.03205 D1 3.08555 -0.00009 -0.01641 -0.03246 -0.04890 3.03665 D2 -1.18154 -0.00007 -0.02355 -0.03837 -0.06188 -1.24342 D3 0.94222 -0.00020 -0.01326 -0.03299 -0.04617 0.89604 D4 -1.16752 -0.00006 -0.01874 -0.03723 -0.05606 -1.22358 D5 0.84858 -0.00004 -0.02588 -0.04314 -0.06904 0.77954 D6 2.97233 -0.00017 -0.01559 -0.03777 -0.05333 2.91900 D7 0.94332 -0.00023 -0.01175 -0.03480 -0.04661 0.89670 D8 2.95942 -0.00021 -0.01890 -0.04071 -0.05960 2.89982 D9 -1.20001 -0.00034 -0.00860 -0.03534 -0.04389 -1.24390 D10 -2.67893 0.00073 0.05654 0.23847 0.29501 -2.38392 D11 0.47373 0.00052 0.06770 0.22648 0.29417 0.76790 D12 1.46950 0.00049 0.06489 0.23759 0.30249 1.77199 D13 -1.66102 0.00029 0.07606 0.22559 0.30165 -1.35938 D14 -0.57221 0.00062 0.06911 0.23939 0.30850 -0.26371 D15 2.58045 0.00042 0.08028 0.22739 0.30766 2.88811 D16 -0.16347 -0.00029 -0.02031 -0.02115 -0.04148 -0.20495 D17 2.98756 0.00012 -0.03867 0.00614 -0.03259 2.95498 D18 -2.30943 -0.00024 -0.01182 -0.01786 -0.02968 -2.33911 D19 0.84160 0.00017 -0.03018 0.00943 -0.02079 0.82081 D20 1.96849 -0.00012 -0.01145 -0.01732 -0.02869 1.93980 D21 -1.16366 0.00029 -0.02981 0.00997 -0.01980 -1.18346 D22 -3.13011 0.00054 -0.01251 0.02733 0.01485 -3.11526 D23 0.02814 -0.00031 0.00814 0.00249 0.01065 0.03879 D24 0.00165 0.00012 0.00691 -0.00102 0.00586 0.00751 D25 -3.12329 -0.00073 0.02755 -0.02587 0.00166 -3.12163 D26 -3.12975 -0.00011 0.00541 -0.00574 -0.00033 -3.13008 D27 0.01148 0.00005 0.00416 0.00050 0.00467 0.01615 D28 0.00040 0.00010 -0.00612 0.00664 0.00051 0.00091 D29 -3.14156 0.00026 -0.00736 0.01289 0.00552 -3.13604 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.686799 0.001800 NO RMS Displacement 0.160165 0.001200 NO Predicted change in Energy=-7.548978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.610434 -1.339576 0.466387 2 6 0 -4.377668 0.149570 0.113231 3 1 0 -5.234481 -1.398465 1.350806 4 1 0 -5.166800 -1.813152 -0.333931 5 1 0 -3.667257 0.194033 -0.705899 6 1 0 -5.305144 0.568651 -0.269477 7 6 0 -3.882605 1.039306 1.237316 8 6 0 -3.832043 0.743080 2.520216 9 1 0 -3.557749 2.018168 0.931726 10 1 0 -3.484429 1.457571 3.239927 11 1 0 -4.119238 -0.213224 2.905770 12 6 0 -3.317366 -2.092338 0.687121 13 6 0 -3.059229 -3.296202 0.221893 14 1 0 -2.579062 -1.584132 1.278456 15 1 0 -2.126017 -3.786487 0.419423 16 1 0 -3.766522 -3.838319 -0.377579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548049 0.000000 3 H 1.084019 2.159196 0.000000 4 H 1.083663 2.162166 1.736342 0.000000 5 H 2.148440 1.085189 3.036819 2.532939 0.000000 6 H 2.159965 1.087338 2.549481 2.386688 1.735936 7 C 2.604448 1.516669 2.789834 3.500642 2.130011 8 C 3.026807 2.538412 2.814350 4.057345 3.276648 9 H 3.549526 2.198604 3.828895 4.343955 2.453828 10 H 4.096882 3.504991 3.845568 5.128397 4.147227 11 H 2.731398 2.827840 2.250884 3.762024 3.662554 12 C 1.512416 2.545534 2.144124 2.130939 2.700079 13 C 2.508864 3.690994 3.099608 2.636330 3.662272 14 H 2.201304 2.756530 2.662885 3.057553 2.878143 15 H 3.487393 4.544913 4.028979 3.702426 4.414331 16 H 2.769149 4.064192 3.330932 2.462516 4.046914 6 7 8 9 10 6 H 0.000000 7 C 2.124985 0.000000 8 C 3.159563 1.317625 0.000000 9 H 2.568536 1.075680 2.055331 0.000000 10 H 4.052295 2.084211 1.072062 2.376433 0.000000 11 H 3.478491 2.099658 1.070351 3.031704 1.818295 12 C 3.456473 3.229459 3.415366 4.124788 4.375680 13 C 4.496962 4.528318 4.711192 5.384693 5.646918 14 H 3.802906 2.929734 2.920247 3.748949 3.730819 15 H 5.435868 5.200272 5.276441 6.000528 6.107427 16 H 4.669093 5.139318 5.421321 6.004690 6.419686 11 12 13 14 15 11 H 0.000000 12 C 3.016036 0.000000 13 C 4.222745 1.316192 0.000000 14 H 2.626725 1.073798 2.068350 0.000000 15 H 4.787804 2.088328 1.072513 2.406980 0.000000 16 H 4.903683 2.093747 1.074020 3.038729 1.824597 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 0.511541 -0.619990 0.602638 2 6 0 -0.718459 -1.093692 -0.209250 3 1 0 0.173643 -0.213741 1.549150 4 1 0 1.133064 -1.475351 0.840112 5 1 0 -0.375583 -1.397397 -1.193036 6 1 0 -1.123967 -1.988039 0.257666 7 6 0 -1.844618 -0.091081 -0.373024 8 6 0 -1.990469 1.050362 0.268826 9 1 0 -2.601899 -0.371318 -1.083715 10 1 0 -2.841374 1.678689 0.094234 11 1 0 -1.275055 1.411637 0.978273 12 6 0 1.338133 0.404840 -0.141586 13 6 0 2.652838 0.408894 -0.203986 14 1 0 0.782548 1.178275 -0.637739 15 1 0 3.187355 1.168959 -0.739594 16 1 0 3.247478 -0.347715 0.272947 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3962286 1.9403609 1.7026188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7264526460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.001875 0.006039 -0.014317 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689123302 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104715 0.001748068 0.001210732 2 6 0.001211141 -0.001835720 -0.003024764 3 1 0.000034399 -0.000392732 0.001975108 4 1 0.000055265 0.000644615 -0.001293663 5 1 0.000929782 0.000885873 -0.000596695 6 1 -0.000456370 0.000533536 0.000891697 7 6 -0.000372847 -0.002391063 0.002626543 8 6 0.000776259 -0.000171363 -0.002485512 9 1 -0.000937653 0.000476018 -0.002137034 10 1 0.000431966 0.000485389 0.000757947 11 1 -0.001340332 -0.001187108 0.001079172 12 6 -0.000351364 0.000382942 0.001623030 13 6 -0.000541227 0.001340805 -0.001075167 14 1 0.000527363 0.000562279 0.000790991 15 1 0.000482489 -0.000509121 -0.000064809 16 1 -0.000344155 -0.000572418 -0.000277577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024764 RMS 0.001181058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003309052 RMS 0.000979393 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -8.26D-04 DEPred=-7.55D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 1.6099D+00 2.2851D+00 Trust test= 1.09D+00 RLast= 7.62D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00071 0.00358 0.01081 0.01431 0.01717 Eigenvalues --- 0.03063 0.03069 0.03160 0.03468 0.03923 Eigenvalues --- 0.05171 0.05528 0.05696 0.08737 0.09843 Eigenvalues --- 0.13057 0.13957 0.15035 0.15978 0.16000 Eigenvalues --- 0.16008 0.16077 0.16915 0.21293 0.21958 Eigenvalues --- 0.23118 0.25788 0.27148 0.29156 0.31854 Eigenvalues --- 0.31860 0.31956 0.32627 0.33690 0.33835 Eigenvalues --- 0.33875 0.33878 0.33887 0.36445 0.50169 Eigenvalues --- 0.60721 0.63544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.27028883D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59872 -0.59872 Iteration 1 RMS(Cart)= 0.12083826 RMS(Int)= 0.06763672 Iteration 2 RMS(Cart)= 0.10124012 RMS(Int)= 0.01024453 Iteration 3 RMS(Cart)= 0.01729848 RMS(Int)= 0.00015964 Iteration 4 RMS(Cart)= 0.00024733 RMS(Int)= 0.00002277 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92539 -0.00239 0.00952 -0.00051 0.00901 2.93440 R2 2.04850 0.00161 -0.00053 0.00301 0.00248 2.05098 R3 2.04783 0.00065 -0.00107 0.00215 0.00108 2.04891 R4 2.85805 -0.00065 -0.00700 -0.00670 -0.01371 2.84435 R5 2.05071 0.00110 -0.00116 0.00178 0.00062 2.05133 R6 2.05477 0.00028 -0.00030 0.00094 0.00063 2.05540 R7 2.86609 -0.00222 0.00255 -0.00141 0.00114 2.86723 R8 2.48995 -0.00044 0.00150 -0.00058 0.00092 2.49087 R9 2.03274 0.00076 -0.00150 0.00141 -0.00010 2.03264 R10 2.02590 0.00097 -0.00110 0.00208 0.00098 2.02688 R11 2.02267 0.00181 -0.00244 0.00305 0.00061 2.02328 R12 2.48724 0.00018 -0.00032 -0.00031 -0.00063 2.48661 R13 2.02918 0.00106 -0.00078 0.00236 0.00158 2.03076 R14 2.02675 0.00064 -0.00062 0.00142 0.00080 2.02756 R15 2.02960 0.00067 -0.00099 0.00101 0.00002 2.02963 A1 1.90175 0.00132 -0.00354 0.00644 0.00288 1.90463 A2 1.90615 -0.00117 0.00624 -0.00499 0.00126 1.90741 A3 1.96441 -0.00091 -0.00186 -0.00748 -0.00936 1.95505 A4 1.85797 0.00045 -0.00485 0.00743 0.00258 1.86055 A5 1.92418 -0.00061 0.00191 -0.00217 -0.00027 1.92391 A6 1.90628 0.00098 0.00200 0.00156 0.00355 1.90983 A7 1.88604 0.00180 -0.01021 0.00315 -0.00706 1.87897 A8 1.89948 0.00101 -0.00047 0.00236 0.00182 1.90130 A9 2.03121 -0.00331 0.00887 -0.00271 0.00615 2.03736 A10 1.85139 -0.00023 -0.00174 0.00503 0.00326 1.85465 A11 1.89834 0.00048 0.00013 0.00164 0.00183 1.90017 A12 1.88934 0.00048 0.00264 -0.00866 -0.00606 1.88328 A13 2.21712 0.00005 0.00039 0.00405 0.00440 2.22152 A14 2.00629 -0.00218 0.00813 -0.00959 -0.00151 2.00478 A15 2.05963 0.00213 -0.00858 0.00587 -0.00276 2.05688 A16 2.11326 0.00000 -0.00046 -0.00049 -0.00096 2.11230 A17 2.14276 0.00035 0.00070 0.00350 0.00419 2.14696 A18 2.02710 -0.00034 -0.00021 -0.00312 -0.00334 2.02376 A19 2.17893 -0.00153 0.00615 -0.00416 0.00194 2.18087 A20 2.01823 0.00057 -0.00470 -0.00006 -0.00480 2.01343 A21 2.08598 0.00097 -0.00145 0.00438 0.00288 2.08885 A22 2.12195 0.00023 -0.00134 0.00149 0.00014 2.12210 A23 2.12917 0.00012 -0.00050 -0.00008 -0.00059 2.12859 A24 2.03205 -0.00036 0.00183 -0.00138 0.00045 2.03250 D1 3.03665 -0.00079 -0.02928 -0.03066 -0.05996 2.97668 D2 -1.24342 0.00042 -0.03705 -0.02187 -0.05891 -1.30233 D3 0.89604 -0.00052 -0.02764 -0.03344 -0.06105 0.83499 D4 -1.22358 -0.00016 -0.03356 -0.02098 -0.05457 -1.27815 D5 0.77954 0.00104 -0.04134 -0.01218 -0.05352 0.72602 D6 2.91900 0.00010 -0.03193 -0.02375 -0.05566 2.86334 D7 0.89670 -0.00034 -0.02791 -0.02745 -0.05538 0.84132 D8 2.89982 0.00086 -0.03568 -0.01865 -0.05433 2.84549 D9 -1.24390 -0.00008 -0.02628 -0.03022 -0.05647 -1.30037 D10 -2.38392 0.00128 0.17663 0.25788 0.43450 -1.94942 D11 0.76790 0.00090 0.17613 0.24005 0.41619 1.18410 D12 1.77199 0.00064 0.18111 0.25635 0.43743 2.20942 D13 -1.35938 0.00027 0.18060 0.23852 0.41913 -0.94024 D14 -0.26371 -0.00012 0.18471 0.24768 0.43236 0.16865 D15 2.88811 -0.00050 0.18420 0.22985 0.41406 -2.98101 D16 -0.20495 0.00027 -0.02483 -0.03759 -0.06244 -0.26738 D17 2.95498 0.00042 -0.01951 -0.05935 -0.07885 2.87613 D18 -2.33911 -0.00013 -0.01777 -0.04114 -0.05894 -2.39805 D19 0.82081 0.00002 -0.01245 -0.06290 -0.07535 0.74546 D20 1.93980 -0.00037 -0.01718 -0.04336 -0.06053 1.87928 D21 -1.18346 -0.00022 -0.01185 -0.06512 -0.07694 -1.26040 D22 -3.11526 -0.00003 0.00889 -0.02666 -0.01779 -3.13305 D23 0.03879 -0.00075 0.00638 -0.01615 -0.00979 0.02900 D24 0.00751 -0.00023 0.00351 -0.00446 -0.00093 0.00658 D25 -3.12163 -0.00094 0.00099 0.00606 0.00707 -3.11456 D26 -3.13008 -0.00022 -0.00020 -0.01190 -0.01212 3.14098 D27 0.01615 -0.00031 0.00280 -0.02136 -0.01859 -0.00243 D28 0.00091 0.00016 0.00031 0.00654 0.00687 0.00778 D29 -3.13604 0.00008 0.00330 -0.00292 0.00041 -3.13563 Item Value Threshold Converged? Maximum Force 0.003309 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.774199 0.001800 NO RMS Displacement 0.221571 0.001200 NO Predicted change in Energy=-5.113039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651710 -1.392788 0.594274 2 6 0 -4.362290 0.062339 0.135923 3 1 0 -5.231115 -1.368074 1.511674 4 1 0 -5.268494 -1.886222 -0.148470 5 1 0 -3.646768 0.014697 -0.679003 6 1 0 -5.271748 0.488333 -0.281746 7 6 0 -3.840894 1.019448 1.191480 8 6 0 -3.862558 0.854906 2.499103 9 1 0 -3.411654 1.927403 0.806317 10 1 0 -3.470217 1.605412 3.157312 11 1 0 -4.247667 -0.026254 2.969836 12 6 0 -3.386544 -2.182119 0.798788 13 6 0 -2.998187 -3.191459 0.049192 14 1 0 -2.774905 -1.865724 1.623791 15 1 0 -2.083274 -3.716918 0.244183 16 1 0 -3.578020 -3.534495 -0.787268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552818 0.000000 3 H 1.085331 2.166479 0.000000 4 H 1.084236 2.167712 1.739527 0.000000 5 H 2.147594 1.085516 3.036656 2.554399 0.000000 6 H 2.165750 1.087673 2.581522 2.378294 1.738593 7 C 2.613993 1.517271 2.781278 3.503773 2.132116 8 C 3.050125 2.542147 2.790987 4.062029 3.294370 9 H 3.550544 2.198089 3.829900 4.347781 2.433083 10 H 4.117558 3.507942 3.827597 5.133566 4.156784 11 H 2.770191 2.837613 2.212213 3.771658 3.698214 12 C 1.505163 2.535560 2.138532 2.127578 2.660373 13 C 2.503293 3.529236 3.232578 2.626216 3.351174 14 H 2.192252 2.907055 2.508624 3.059299 3.098223 15 H 3.481524 4.414569 4.127046 3.694760 4.149908 16 H 2.765571 3.795336 3.565283 2.445929 3.551508 6 7 8 9 10 6 H 0.000000 7 C 2.121278 0.000000 8 C 3.138999 1.318113 0.000000 9 H 2.591284 1.075629 2.054042 0.000000 10 H 4.039863 2.084526 1.072580 2.373665 0.000000 11 H 3.447656 2.102738 1.070673 3.032574 1.817115 12 C 3.442799 3.257403 3.513002 4.109605 4.462625 13 C 4.338141 4.443729 4.808563 5.191044 5.735259 14 H 3.925159 3.106033 3.057937 3.932114 3.857969 15 H 5.303499 5.140016 5.399267 5.825714 6.223915 16 H 4.394020 4.972217 5.490723 5.692057 6.479967 11 12 13 14 15 11 H 0.000000 12 C 3.178480 0.000000 13 C 4.484405 1.315858 0.000000 14 H 2.713763 1.074634 2.070457 0.000000 15 H 5.072946 2.088470 1.072937 2.410102 0.000000 16 H 5.183822 2.093121 1.074032 3.040230 1.825222 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 0.511557 -0.503229 0.724127 2 6 0 -0.612059 -1.070375 -0.185311 3 1 0 0.064167 -0.063000 1.609556 4 1 0 1.140085 -1.317518 1.066842 5 1 0 -0.159935 -1.349953 -1.131760 6 1 0 -0.991590 -1.989963 0.254401 7 6 0 -1.795217 -0.160056 -0.456546 8 6 0 -2.124888 0.936731 0.195985 9 1 0 -2.421581 -0.464533 -1.276266 10 1 0 -2.993330 1.503291 -0.078327 11 1 0 -1.547520 1.327998 1.008326 12 6 0 1.357572 0.514697 0.007467 13 6 0 2.617975 0.344355 -0.329950 14 1 0 0.860737 1.435431 -0.237975 15 1 0 3.170951 1.108256 -0.841680 16 1 0 3.148377 -0.562753 -0.107748 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5162814 1.9073523 1.7241450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6095975455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.017424 0.008317 -0.015287 Ang= 2.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723129. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689010324 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002883926 0.003434816 0.001268113 2 6 -0.000168874 -0.001314713 -0.002827560 3 1 0.000193334 -0.000738104 0.000042798 4 1 0.000702359 0.001462276 -0.001727011 5 1 0.000263117 0.001052312 0.000101190 6 1 -0.000563315 0.000090090 0.000503642 7 6 0.001917899 -0.003693994 0.003747125 8 6 0.001457765 -0.000591668 -0.002945312 9 1 -0.001402802 0.000655857 -0.002185179 10 1 -0.000231511 0.000581350 0.000456633 11 1 -0.001514125 -0.001015929 0.000702257 12 6 0.001570488 0.000125049 0.003663529 13 6 -0.000500143 0.000432213 0.000057902 14 1 0.001189440 0.000168416 -0.000063169 15 1 0.000492592 0.000005903 -0.000604803 16 1 -0.000522299 -0.000653876 -0.000190155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747125 RMS 0.001532162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005286724 RMS 0.001275945 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.13D-04 DEPred=-5.11D-04 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.07D+00 DXMaxT set to 8.05D-01 ITU= -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00359 0.01097 0.01428 0.01729 Eigenvalues --- 0.03069 0.03101 0.03150 0.03479 0.03923 Eigenvalues --- 0.05094 0.05535 0.05628 0.08702 0.09800 Eigenvalues --- 0.13033 0.13940 0.14943 0.15997 0.16003 Eigenvalues --- 0.16025 0.16081 0.16682 0.21334 0.21925 Eigenvalues --- 0.22900 0.25776 0.27211 0.29462 0.31856 Eigenvalues --- 0.31865 0.32019 0.32674 0.33694 0.33839 Eigenvalues --- 0.33875 0.33878 0.33887 0.36559 0.45217 Eigenvalues --- 0.60640 0.63578 RFO step: Lambda=-2.86054907D-04 EMin= 1.94153285D-03 Quartic linear search produced a step of -0.52694. Iteration 1 RMS(Cart)= 0.10540790 RMS(Int)= 0.00593325 Iteration 2 RMS(Cart)= 0.00811259 RMS(Int)= 0.00004231 Iteration 3 RMS(Cart)= 0.00004200 RMS(Int)= 0.00002500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93440 -0.00329 -0.00475 -0.00493 -0.00968 2.92472 R2 2.05098 -0.00008 -0.00131 0.00115 -0.00016 2.05082 R3 2.04891 0.00012 -0.00057 0.00145 0.00088 2.04979 R4 2.84435 0.00222 0.00722 0.00372 0.01094 2.85529 R5 2.05133 0.00005 -0.00033 0.00108 0.00075 2.05208 R6 2.05540 0.00031 -0.00033 0.00125 0.00092 2.05632 R7 2.86723 -0.00264 -0.00060 -0.00049 -0.00109 2.86614 R8 2.49087 -0.00164 -0.00049 -0.00129 -0.00177 2.48910 R9 2.03264 0.00078 0.00005 0.00160 0.00165 2.03430 R10 2.02688 0.00060 -0.00052 0.00190 0.00138 2.02827 R11 2.02328 0.00169 -0.00032 0.00285 0.00253 2.02580 R12 2.48661 0.00043 0.00033 0.00008 0.00041 2.48702 R13 2.03076 0.00068 -0.00083 0.00140 0.00056 2.03133 R14 2.02756 0.00031 -0.00042 0.00132 0.00090 2.02845 R15 2.02963 0.00064 -0.00001 0.00155 0.00154 2.03116 A1 1.90463 0.00113 -0.00152 0.00483 0.00332 1.90795 A2 1.90741 -0.00132 -0.00066 -0.00658 -0.00724 1.90017 A3 1.95505 -0.00108 0.00493 -0.00259 0.00234 1.95739 A4 1.86055 0.00040 -0.00136 0.00624 0.00489 1.86544 A5 1.92391 -0.00056 0.00014 -0.00168 -0.00154 1.92237 A6 1.90983 0.00150 -0.00187 0.00015 -0.00172 1.90811 A7 1.87897 0.00278 0.00372 0.00621 0.00992 1.88890 A8 1.90130 0.00090 -0.00096 0.00198 0.00098 1.90228 A9 2.03736 -0.00529 -0.00324 -0.00623 -0.00948 2.02788 A10 1.85465 -0.00054 -0.00172 0.00453 0.00278 1.85744 A11 1.90017 0.00041 -0.00096 -0.00163 -0.00256 1.89761 A12 1.88328 0.00207 0.00319 -0.00385 -0.00066 1.88262 A13 2.22152 -0.00090 -0.00232 0.00229 -0.00008 2.22145 A14 2.00478 -0.00169 0.00079 -0.00947 -0.00873 1.99606 A15 2.05688 0.00260 0.00145 0.00716 0.00856 2.06544 A16 2.11230 0.00018 0.00051 0.00048 0.00094 2.11324 A17 2.14696 -0.00017 -0.00221 0.00193 -0.00033 2.14663 A18 2.02376 0.00001 0.00176 -0.00216 -0.00045 2.02331 A19 2.18087 -0.00216 -0.00102 -0.00660 -0.00761 2.17326 A20 2.01343 0.00176 0.00253 0.00431 0.00684 2.02027 A21 2.08885 0.00039 -0.00152 0.00215 0.00064 2.08949 A22 2.12210 0.00042 -0.00008 0.00225 0.00217 2.12427 A23 2.12859 -0.00007 0.00031 -0.00013 0.00018 2.12877 A24 2.03250 -0.00035 -0.00024 -0.00212 -0.00235 2.03014 D1 2.97668 -0.00065 0.03160 0.00407 0.03566 3.01234 D2 -1.30233 0.00063 0.03104 0.01366 0.04472 -1.25762 D3 0.83499 0.00028 0.03217 0.00561 0.03779 0.87278 D4 -1.27815 -0.00028 0.02876 0.01058 0.03931 -1.23884 D5 0.72602 0.00100 0.02820 0.02016 0.04837 0.77439 D6 2.86334 0.00065 0.02933 0.01211 0.04145 2.90478 D7 0.84132 0.00000 0.02918 0.00455 0.03371 0.87503 D8 2.84549 0.00128 0.02863 0.01413 0.04277 2.88826 D9 -1.30037 0.00093 0.02976 0.00608 0.03584 -1.26453 D10 -1.94942 0.00039 -0.22895 0.03304 -0.19590 -2.14532 D11 1.18410 -0.00007 -0.21931 0.01232 -0.20700 0.97709 D12 2.20942 0.00009 -0.23050 0.02982 -0.20066 2.00876 D13 -0.94024 -0.00038 -0.22086 0.00910 -0.21177 -1.15201 D14 0.16865 -0.00096 -0.22783 0.02313 -0.20469 -0.03603 D15 -2.98101 -0.00143 -0.21818 0.00241 -0.21579 3.08639 D16 -0.26738 0.00032 0.03290 0.00117 0.03410 -0.23328 D17 2.87613 0.00092 0.04155 0.01493 0.05643 2.93256 D18 -2.39805 0.00009 0.03106 -0.00130 0.02978 -2.36827 D19 0.74546 0.00068 0.03971 0.01245 0.05211 0.79757 D20 1.87928 -0.00057 0.03189 -0.00376 0.02818 1.90746 D21 -1.26040 0.00002 0.04054 0.01000 0.05051 -1.20989 D22 -3.13305 0.00072 0.00937 0.00779 0.01722 -3.11583 D23 0.02900 -0.00052 0.00516 -0.00677 -0.00155 0.02745 D24 0.00658 0.00011 0.00049 -0.00634 -0.00591 0.00067 D25 -3.11456 -0.00114 -0.00372 -0.02090 -0.02468 -3.13924 D26 3.14098 -0.00077 0.00639 -0.02005 -0.01364 3.12734 D27 -0.00243 -0.00072 0.00979 -0.02287 -0.01305 -0.01549 D28 0.00778 -0.00028 -0.00362 0.00149 -0.00215 0.00563 D29 -3.13563 -0.00024 -0.00021 -0.00133 -0.00156 -3.13719 Item Value Threshold Converged? Maximum Force 0.005287 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.360386 0.001800 NO RMS Displacement 0.108049 0.001200 NO Predicted change in Energy=-4.418296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.634484 -1.364837 0.535704 2 6 0 -4.369324 0.102559 0.121218 3 1 0 -5.242140 -1.379731 1.434755 4 1 0 -5.212447 -1.850458 -0.243213 5 1 0 -3.655557 0.100638 -0.697162 6 1 0 -5.288607 0.530746 -0.273327 7 6 0 -3.857326 1.024051 1.211666 8 6 0 -3.841371 0.793766 2.508456 9 1 0 -3.492036 1.972357 0.856505 10 1 0 -3.474817 1.530498 3.197562 11 1 0 -4.184880 -0.124240 2.942587 12 6 0 -3.353353 -2.133622 0.760768 13 6 0 -3.028526 -3.242512 0.130763 14 1 0 -2.674508 -1.710150 1.478627 15 1 0 -2.098820 -3.745662 0.317036 16 1 0 -3.677849 -3.694920 -0.596560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547695 0.000000 3 H 1.085246 2.164341 0.000000 4 H 1.084703 2.158226 1.742998 0.000000 5 H 2.150785 1.085915 3.042007 2.537075 0.000000 6 H 2.162324 1.088160 2.563129 2.382612 1.741115 7 C 2.601478 1.516696 2.783100 3.495114 2.130030 8 C 3.029909 2.540750 2.799836 4.055053 3.284957 9 H 3.541888 2.192356 3.825406 4.333948 2.438023 10 H 4.100400 3.507569 3.834104 5.127294 4.152835 11 H 2.744870 2.836474 2.228815 3.766304 3.684906 12 C 1.510954 2.538056 2.142458 2.131758 2.684922 13 C 2.503746 3.603794 3.173395 2.616712 3.500754 14 H 2.202238 2.828582 2.589176 3.070106 2.995909 15 H 3.485074 4.472397 4.089912 3.687865 4.271540 16 H 2.761604 3.926091 3.454467 2.425259 3.796956 6 7 8 9 10 6 H 0.000000 7 C 2.120642 0.000000 8 C 3.146744 1.317175 0.000000 9 H 2.565625 1.076504 2.059139 0.000000 10 H 4.041832 2.084846 1.073313 2.382453 0.000000 11 H 3.462561 2.102843 1.072009 3.037678 1.818614 12 C 3.451583 3.229271 3.444151 4.109436 4.402100 13 C 4.416870 4.478707 4.754544 5.285490 5.690874 14 H 3.863221 2.991016 2.948171 3.823120 3.754601 15 H 5.367582 5.161673 5.333405 5.909976 6.166738 16 H 4.533793 5.056736 5.460419 5.853542 6.460772 11 12 13 14 15 11 H 0.000000 12 C 3.080485 0.000000 13 C 4.355127 1.316076 0.000000 14 H 2.634296 1.074932 2.071280 0.000000 15 H 4.935571 2.090317 1.073411 2.413301 0.000000 16 H 5.052959 2.094109 1.074846 3.041777 1.824984 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 0.509478 -0.564594 0.664930 2 6 0 -0.659680 -1.085529 -0.205160 3 1 0 0.114199 -0.151636 1.587416 4 1 0 1.142073 -1.401653 0.940132 5 1 0 -0.260794 -1.372291 -1.173597 6 1 0 -1.058615 -1.992763 0.244140 7 6 0 -1.814318 -0.125612 -0.419021 8 6 0 -2.053948 0.992404 0.234865 9 1 0 -2.509359 -0.430042 -1.182632 10 1 0 -2.919601 1.587868 0.015624 11 1 0 -1.411232 1.366234 1.007116 12 6 0 1.338272 0.472605 -0.056389 13 6 0 2.633600 0.376536 -0.268409 14 1 0 0.800058 1.327380 -0.424037 15 1 0 3.176429 1.135863 -0.798476 16 1 0 3.206415 -0.463821 0.079408 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4573897 1.9329042 1.7190555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8281601804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.006025 0.004402 -0.008263 Ang= 1.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.011092 -0.003877 0.006943 Ang= -1.56 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689564321 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625213 0.000545879 0.001080453 2 6 0.000660692 -0.000534178 -0.001046956 3 1 -0.000122800 -0.000060447 0.000268352 4 1 0.000473812 0.000335100 -0.000276478 5 1 -0.000025723 0.000403730 -0.000061517 6 1 -0.000006160 -0.000098922 0.000361116 7 6 -0.000001457 -0.001275969 0.001060944 8 6 0.000363186 -0.000005475 -0.000851409 9 1 -0.000323232 0.000075516 -0.000766139 10 1 0.000049285 0.000030202 0.000056858 11 1 -0.000442209 -0.000437343 0.000149533 12 6 0.000203827 0.001220734 0.000187140 13 6 -0.000236062 -0.000129558 -0.000226504 14 1 -0.000015680 0.000062641 0.000120708 15 1 -0.000079707 -0.000170954 0.000046302 16 1 0.000127439 0.000039045 -0.000102404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275969 RMS 0.000478378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122925 RMS 0.000491602 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 DE= -4.41D-04 DEPred=-4.42D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.3538D+00 1.6457D+00 Trust test= 9.98D-01 RLast= 5.49D-01 DXMaxT set to 1.35D+00 ITU= 1 -1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00360 0.01040 0.01461 0.01767 Eigenvalues --- 0.03069 0.03143 0.03209 0.03502 0.03961 Eigenvalues --- 0.04984 0.05541 0.05554 0.08729 0.09771 Eigenvalues --- 0.13140 0.13958 0.14976 0.15989 0.16003 Eigenvalues --- 0.16010 0.16085 0.16576 0.21426 0.21709 Eigenvalues --- 0.22954 0.25496 0.26860 0.29298 0.31857 Eigenvalues --- 0.31865 0.31980 0.32651 0.33415 0.33835 Eigenvalues --- 0.33870 0.33877 0.33883 0.34985 0.39016 Eigenvalues --- 0.60399 0.63564 RFO step: Lambda=-7.28677794D-05 EMin= 1.69744873D-03 Quartic linear search produced a step of 0.12069. Iteration 1 RMS(Cart)= 0.01406740 RMS(Int)= 0.00008110 Iteration 2 RMS(Cart)= 0.00010934 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92472 -0.00141 -0.00008 -0.00312 -0.00320 2.92152 R2 2.05082 0.00029 0.00028 -0.00016 0.00012 2.05094 R3 2.04979 -0.00020 0.00024 -0.00125 -0.00101 2.04878 R4 2.85529 -0.00052 -0.00033 -0.00145 -0.00179 2.85350 R5 2.05208 0.00003 0.00017 -0.00073 -0.00056 2.05152 R6 2.05632 -0.00016 0.00019 -0.00098 -0.00079 2.05553 R7 2.86614 -0.00135 0.00001 -0.00318 -0.00318 2.86296 R8 2.48910 -0.00056 -0.00010 -0.00102 -0.00112 2.48798 R9 2.03430 0.00021 0.00019 0.00032 0.00050 2.03480 R10 2.02827 0.00007 0.00029 -0.00035 -0.00006 2.02821 R11 2.02580 0.00058 0.00038 0.00070 0.00108 2.02688 R12 2.48702 0.00031 -0.00003 0.00060 0.00057 2.48759 R13 2.03133 0.00010 0.00026 -0.00067 -0.00041 2.03092 R14 2.02845 0.00002 0.00020 -0.00037 -0.00016 2.02829 R15 2.03116 -0.00002 0.00019 -0.00056 -0.00037 2.03079 A1 1.90795 0.00053 0.00075 0.00199 0.00275 1.91070 A2 1.90017 -0.00015 -0.00072 -0.00227 -0.00300 1.89716 A3 1.95739 -0.00099 -0.00085 -0.00371 -0.00457 1.95282 A4 1.86544 0.00006 0.00090 0.00275 0.00365 1.86910 A5 1.92237 0.00012 -0.00022 0.00329 0.00308 1.92545 A6 1.90811 0.00048 0.00022 -0.00181 -0.00161 1.90650 A7 1.88890 0.00108 0.00035 0.00468 0.00502 1.89392 A8 1.90228 0.00034 0.00034 -0.00115 -0.00083 1.90145 A9 2.02788 -0.00212 -0.00040 -0.00565 -0.00606 2.02182 A10 1.85744 -0.00024 0.00073 0.00079 0.00152 1.85895 A11 1.89761 0.00030 -0.00009 0.00109 0.00101 1.89862 A12 1.88262 0.00077 -0.00081 0.00071 -0.00011 1.88250 A13 2.22145 -0.00046 0.00052 0.00016 0.00068 2.22213 A14 1.99606 -0.00055 -0.00123 -0.00346 -0.00469 1.99137 A15 2.06544 0.00101 0.00070 0.00328 0.00398 2.06941 A16 2.11324 0.00010 0.00000 0.00031 0.00030 2.11354 A17 2.14663 -0.00016 0.00047 -0.00098 -0.00052 2.14611 A18 2.02331 0.00007 -0.00046 0.00068 0.00022 2.02353 A19 2.17326 -0.00049 -0.00068 -0.00183 -0.00253 2.17073 A20 2.02027 0.00017 0.00025 0.00128 0.00150 2.02178 A21 2.08949 0.00032 0.00042 0.00071 0.00112 2.09061 A22 2.12427 0.00010 0.00028 0.00056 0.00084 2.12511 A23 2.12877 0.00002 -0.00005 -0.00006 -0.00011 2.12866 A24 2.03014 -0.00012 -0.00023 -0.00050 -0.00073 2.02942 D1 3.01234 -0.00022 -0.00293 0.01288 0.00995 3.02229 D2 -1.25762 0.00025 -0.00171 0.01572 0.01401 -1.24361 D3 0.87278 0.00003 -0.00281 0.01171 0.00891 0.88169 D4 -1.23884 0.00006 -0.00184 0.01601 0.01416 -1.22468 D5 0.77439 0.00053 -0.00062 0.01884 0.01821 0.79260 D6 2.90478 0.00031 -0.00172 0.01484 0.01312 2.91790 D7 0.87503 -0.00008 -0.00262 0.00980 0.00719 0.88222 D8 2.88826 0.00039 -0.00140 0.01263 0.01124 2.89950 D9 -1.26453 0.00017 -0.00249 0.00863 0.00615 -1.25838 D10 -2.14532 0.00021 0.02880 -0.00907 0.01972 -2.12561 D11 0.97709 0.00029 0.02525 0.00095 0.02619 1.00329 D12 2.00876 0.00014 0.02857 -0.01140 0.01717 2.02593 D13 -1.15201 0.00022 0.02503 -0.00138 0.02365 -1.12836 D14 -0.03603 -0.00029 0.02748 -0.01558 0.01189 -0.02414 D15 3.08639 -0.00021 0.02393 -0.00556 0.01837 3.10475 D16 -0.23328 0.00025 -0.00342 0.00282 -0.00060 -0.23388 D17 2.93256 0.00026 -0.00271 0.00380 0.00109 2.93365 D18 -2.36827 0.00010 -0.00352 -0.00022 -0.00373 -2.37200 D19 0.79757 0.00011 -0.00280 0.00077 -0.00204 0.79553 D20 1.90746 -0.00018 -0.00390 -0.00208 -0.00598 1.90148 D21 -1.20989 -0.00017 -0.00319 -0.00110 -0.00429 -1.21417 D22 -3.11583 -0.00001 -0.00007 -0.00128 -0.00134 -3.11717 D23 0.02745 -0.00020 -0.00137 -0.00407 -0.00543 0.02202 D24 0.00067 -0.00004 -0.00083 -0.00238 -0.00320 -0.00253 D25 -3.13924 -0.00023 -0.00213 -0.00516 -0.00729 3.13665 D26 3.12734 0.00018 -0.00311 0.01051 0.00740 3.13474 D27 -0.01549 0.00017 -0.00382 0.00970 0.00588 -0.00961 D28 0.00563 0.00010 0.00057 0.00011 0.00068 0.00632 D29 -3.13719 0.00009 -0.00014 -0.00070 -0.00083 -3.13803 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.048043 0.001800 NO RMS Displacement 0.014087 0.001200 NO Predicted change in Energy=-4.239037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.640514 -1.364093 0.540870 2 6 0 -4.372029 0.098602 0.118302 3 1 0 -5.251850 -1.375274 1.437555 4 1 0 -5.211965 -1.852312 -0.240477 5 1 0 -3.663036 0.095305 -0.703819 6 1 0 -5.292789 0.528900 -0.269288 7 6 0 -3.852691 1.015689 1.206654 8 6 0 -3.834382 0.785631 2.502852 9 1 0 -3.485527 1.961627 0.846338 10 1 0 -3.460753 1.519723 3.190921 11 1 0 -4.186559 -0.129161 2.938229 12 6 0 -3.358435 -2.127997 0.770759 13 6 0 -3.024025 -3.228519 0.130548 14 1 0 -2.691125 -1.713271 1.504050 15 1 0 -2.097487 -3.734877 0.323308 16 1 0 -3.662879 -3.671488 -0.611417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546003 0.000000 3 H 1.085311 2.164907 0.000000 4 H 1.084166 2.154131 1.744977 0.000000 5 H 2.152802 1.085617 3.045063 2.531220 0.000000 6 H 2.159916 1.087742 2.557511 2.382757 1.741527 7 C 2.593703 1.515015 2.779868 3.488157 2.129080 8 C 3.020022 2.539123 2.795278 4.047509 3.284607 9 H 3.533796 2.187871 3.821562 4.325261 2.432622 10 H 4.090355 3.505851 3.829273 5.119752 4.151974 11 H 2.734678 2.835183 2.222536 3.758308 3.686323 12 C 1.510009 2.531959 2.143882 2.129360 2.685188 13 C 2.501497 3.589847 3.178992 2.611262 3.486017 14 H 2.202217 2.833482 2.583791 3.068769 3.015003 15 H 3.483524 4.462189 4.093810 3.682646 4.263359 16 H 2.758190 3.904992 3.463483 2.417988 3.767926 6 7 8 9 10 6 H 0.000000 7 C 2.118785 0.000000 8 C 3.142868 1.316583 0.000000 9 H 2.561937 1.076771 2.061239 0.000000 10 H 4.038704 2.084462 1.073280 2.385993 0.000000 11 H 3.456147 2.102499 1.072579 3.039548 1.819194 12 C 3.447104 3.212017 3.422849 4.092296 4.378758 13 C 4.407421 4.456231 4.732643 5.259559 5.665900 14 H 3.865322 2.980755 2.923893 3.816875 3.726944 15 H 5.361056 5.140906 5.310575 5.886456 6.139424 16 H 4.518508 5.031008 5.440036 5.821382 6.437958 11 12 13 14 15 11 H 0.000000 12 C 3.062526 0.000000 13 C 4.340574 1.316378 0.000000 14 H 2.608179 1.074717 2.072030 0.000000 15 H 4.919677 2.090996 1.073325 2.415253 0.000000 16 H 5.042054 2.094149 1.074648 3.042059 1.824330 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 0.506087 -0.565773 0.670718 2 6 0 -0.655371 -1.088227 -0.205742 3 1 0 0.107634 -0.159988 1.595096 4 1 0 1.142976 -1.401448 0.937990 5 1 0 -0.254638 -1.377718 -1.172268 6 1 0 -1.058878 -1.992249 0.244935 7 6 0 -1.804116 -0.124605 -0.422731 8 6 0 -2.043423 0.992399 0.231813 9 1 0 -2.494868 -0.429723 -1.190324 10 1 0 -2.905213 1.591931 0.008632 11 1 0 -1.405456 1.359878 1.011802 12 6 0 1.328774 0.476730 -0.047962 13 6 0 2.621432 0.376251 -0.275535 14 1 0 0.791407 1.340774 -0.393911 15 1 0 3.164421 1.141294 -0.796974 16 1 0 3.192317 -0.473400 0.051652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4177846 1.9502971 1.7326306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1576322752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000624 0.000149 -0.000106 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689606390 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143902 0.000465982 -0.000390441 2 6 -0.000370001 -0.000303545 0.000030545 3 1 0.000006908 -0.000058206 0.000004799 4 1 -0.000088183 -0.000114707 -0.000166604 5 1 0.000037971 -0.000026644 -0.000059423 6 1 -0.000185567 0.000196299 0.000005173 7 6 0.000291343 0.000156511 -0.000068203 8 6 0.000010872 -0.000044353 -0.000016585 9 1 0.000033520 0.000077504 0.000008001 10 1 -0.000022860 0.000055575 0.000086699 11 1 0.000001596 -0.000106215 0.000025798 12 6 -0.000043016 -0.000488703 0.000689570 13 6 -0.000046807 0.000158981 0.000082464 14 1 0.000142593 0.000074644 -0.000041927 15 1 0.000150011 0.000022226 -0.000099705 16 1 -0.000062281 -0.000065348 -0.000090160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689570 RMS 0.000189577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352398 RMS 0.000108311 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 DE= -4.21D-05 DEPred=-4.24D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 2.2768D+00 1.9369D-01 Trust test= 9.92D-01 RLast= 6.46D-02 DXMaxT set to 1.35D+00 ITU= 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00168 0.00352 0.00849 0.01512 0.01837 Eigenvalues --- 0.03074 0.03172 0.03294 0.03540 0.03996 Eigenvalues --- 0.05249 0.05485 0.05650 0.08740 0.09722 Eigenvalues --- 0.13165 0.13939 0.14961 0.15931 0.16002 Eigenvalues --- 0.16010 0.16099 0.16676 0.21434 0.22326 Eigenvalues --- 0.23026 0.26119 0.26405 0.29190 0.31749 Eigenvalues --- 0.31859 0.31871 0.32674 0.33678 0.33846 Eigenvalues --- 0.33873 0.33881 0.33901 0.36089 0.38131 Eigenvalues --- 0.60543 0.63623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.73136392D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00260 -0.00260 Iteration 1 RMS(Cart)= 0.00846308 RMS(Int)= 0.00002809 Iteration 2 RMS(Cart)= 0.00004733 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92152 -0.00003 -0.00001 -0.00084 -0.00085 2.92067 R2 2.05094 0.00000 0.00000 0.00002 0.00002 2.05097 R3 2.04878 0.00022 0.00000 0.00044 0.00043 2.04921 R4 2.85350 0.00035 0.00000 0.00134 0.00133 2.85484 R5 2.05152 0.00007 0.00000 0.00009 0.00009 2.05161 R6 2.05553 0.00023 0.00000 0.00051 0.00051 2.05604 R7 2.86296 0.00022 -0.00001 0.00085 0.00084 2.86380 R8 2.48798 0.00011 0.00000 -0.00012 -0.00012 2.48786 R9 2.03480 0.00008 0.00000 0.00023 0.00024 2.03504 R10 2.02821 0.00009 0.00000 0.00023 0.00023 2.02844 R11 2.02688 0.00010 0.00000 0.00036 0.00036 2.02725 R12 2.48759 -0.00003 0.00000 -0.00007 -0.00007 2.48752 R13 2.03092 0.00009 0.00000 0.00000 0.00000 2.03092 R14 2.02829 0.00010 0.00000 0.00024 0.00024 2.02853 R15 2.03079 0.00013 0.00000 0.00026 0.00026 2.03105 A1 1.91070 -0.00001 0.00001 0.00034 0.00035 1.91104 A2 1.89716 -0.00007 -0.00001 -0.00034 -0.00035 1.89681 A3 1.95282 0.00023 -0.00001 0.00093 0.00092 1.95374 A4 1.86910 0.00003 0.00001 0.00066 0.00067 1.86976 A5 1.92545 -0.00021 0.00001 -0.00130 -0.00129 1.92415 A6 1.90650 0.00002 0.00000 -0.00029 -0.00029 1.90621 A7 1.89392 0.00001 0.00001 0.00021 0.00022 1.89414 A8 1.90145 0.00009 0.00000 0.00117 0.00117 1.90262 A9 2.02182 -0.00008 -0.00002 -0.00023 -0.00025 2.02158 A10 1.85895 0.00000 0.00000 0.00079 0.00080 1.85975 A11 1.89862 -0.00004 0.00000 -0.00105 -0.00105 1.89757 A12 1.88250 0.00002 0.00000 -0.00080 -0.00080 1.88170 A13 2.22213 -0.00021 0.00000 0.00007 0.00007 2.22219 A14 1.99137 0.00014 -0.00001 -0.00094 -0.00095 1.99042 A15 2.06941 0.00007 0.00001 0.00083 0.00084 2.07025 A16 2.11354 0.00006 0.00000 0.00038 0.00038 2.11392 A17 2.14611 -0.00004 0.00000 -0.00003 -0.00004 2.14607 A18 2.02353 -0.00002 0.00000 -0.00035 -0.00035 2.02318 A19 2.17073 -0.00007 -0.00001 -0.00115 -0.00117 2.16956 A20 2.02178 0.00008 0.00000 0.00084 0.00083 2.02261 A21 2.09061 -0.00001 0.00000 0.00019 0.00017 2.09078 A22 2.12511 0.00001 0.00000 0.00038 0.00038 2.12549 A23 2.12866 0.00001 0.00000 0.00009 0.00008 2.12874 A24 2.02942 -0.00002 0.00000 -0.00046 -0.00046 2.02896 D1 3.02229 0.00000 0.00003 0.01016 0.01018 3.03247 D2 -1.24361 0.00006 0.00004 0.01184 0.01187 -1.23174 D3 0.88169 0.00010 0.00002 0.01153 0.01156 0.89325 D4 -1.22468 -0.00001 0.00004 0.01094 0.01097 -1.21371 D5 0.79260 0.00005 0.00005 0.01262 0.01267 0.80527 D6 2.91790 0.00009 0.00003 0.01232 0.01235 2.93026 D7 0.88222 0.00012 0.00002 0.01094 0.01096 0.89318 D8 2.89950 0.00018 0.00003 0.01262 0.01265 2.91216 D9 -1.25838 0.00022 0.00002 0.01232 0.01234 -1.24604 D10 -2.12561 0.00006 0.00005 0.01164 0.01169 -2.11391 D11 1.00329 -0.00010 0.00007 0.00073 0.00080 1.00408 D12 2.02593 0.00007 0.00004 0.01149 0.01153 2.03746 D13 -1.12836 -0.00009 0.00006 0.00057 0.00063 -1.12773 D14 -0.02414 0.00014 0.00003 0.01162 0.01165 -0.01249 D15 3.10475 -0.00002 0.00005 0.00071 0.00075 3.10551 D16 -0.23388 -0.00003 0.00000 -0.00617 -0.00617 -0.24005 D17 2.93365 -0.00003 0.00000 -0.00415 -0.00414 2.92950 D18 -2.37200 0.00004 -0.00001 -0.00545 -0.00546 -2.37746 D19 0.79553 0.00005 -0.00001 -0.00343 -0.00343 0.79209 D20 1.90148 0.00005 -0.00002 -0.00542 -0.00543 1.89605 D21 -1.21417 0.00005 -0.00001 -0.00340 -0.00341 -1.21758 D22 -3.11717 0.00005 0.00000 0.00198 0.00197 -3.11519 D23 0.02202 0.00004 -0.00001 0.00023 0.00021 0.02223 D24 -0.00253 0.00004 -0.00001 -0.00015 -0.00016 -0.00269 D25 3.13665 0.00003 -0.00002 -0.00190 -0.00192 3.13473 D26 3.13474 -0.00021 0.00002 -0.00913 -0.00911 3.12562 D27 -0.00961 -0.00008 0.00002 -0.00512 -0.00511 -0.01471 D28 0.00632 -0.00005 0.00000 0.00218 0.00218 0.00849 D29 -3.13803 0.00008 0.00000 0.00619 0.00619 -3.13184 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.023710 0.001800 NO RMS Displacement 0.008484 0.001200 NO Predicted change in Energy=-8.325376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645408 -1.365017 0.540280 2 6 0 -4.375986 0.097033 0.117717 3 1 0 -5.261459 -1.376142 1.433748 4 1 0 -5.211744 -1.854547 -0.244282 5 1 0 -3.670566 0.093187 -0.707529 6 1 0 -5.297615 0.531152 -0.264258 7 6 0 -3.848219 1.011844 1.204547 8 6 0 -3.829020 0.782968 2.500876 9 1 0 -3.477294 1.955548 0.841864 10 1 0 -3.450789 1.515733 3.188038 11 1 0 -4.186491 -0.129222 2.937869 12 6 0 -3.364077 -2.128796 0.779216 13 6 0 -3.020984 -3.222926 0.132751 14 1 0 -2.701218 -1.714180 1.516597 15 1 0 -2.092360 -3.725756 0.325414 16 1 0 -3.652814 -3.662395 -0.617464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545554 0.000000 3 H 1.085324 2.164773 0.000000 4 H 1.084395 2.153647 1.745602 0.000000 5 H 2.152604 1.085663 3.045478 2.526558 0.000000 6 H 2.160582 1.088009 2.553879 2.387327 1.742295 7 C 2.593497 1.515459 2.784287 3.489198 2.128738 8 C 3.020641 2.539513 2.802214 4.050223 3.285540 9 H 3.532931 2.187720 3.825406 4.324911 2.430300 10 H 4.091022 3.506504 3.836535 5.122555 4.152997 11 H 2.736097 2.835553 2.229965 3.762177 3.688438 12 C 1.510714 2.532954 2.143585 2.129938 2.691014 13 C 2.501331 3.585858 3.181655 2.610372 3.482044 14 H 2.203403 2.835878 2.583790 3.069713 3.025384 15 H 3.483864 4.457780 4.097838 3.681920 4.259347 16 H 2.757455 3.898303 3.467299 2.416163 3.756704 6 7 8 9 10 6 H 0.000000 7 C 2.118773 0.000000 8 C 3.141043 1.316519 0.000000 9 H 2.562416 1.076895 2.061790 0.000000 10 H 4.037141 2.084728 1.073403 2.387190 0.000000 11 H 3.453159 2.102585 1.072772 3.040143 1.819264 12 C 3.450033 3.206075 3.414477 4.086393 4.369501 13 C 4.408374 4.445935 4.723148 5.246680 5.654591 14 H 3.867071 2.973919 2.911442 3.811098 3.713208 15 H 5.361216 5.128427 5.298794 5.870433 6.124799 16 H 4.518403 5.020599 5.432895 5.807042 6.429283 11 12 13 14 15 11 H 0.000000 12 C 3.055232 0.000000 13 C 4.335677 1.316339 0.000000 14 H 2.595794 1.074718 2.072098 0.000000 15 H 4.913793 2.091287 1.073452 2.415794 0.000000 16 H 5.040686 2.094281 1.074787 3.042252 1.824295 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 0.506704 -0.571872 0.671560 2 6 0 -0.654662 -1.090141 -0.206713 3 1 0 0.109285 -0.174995 1.600256 4 1 0 1.146916 -1.408186 0.929667 5 1 0 -0.253590 -1.380072 -1.173018 6 1 0 -1.063465 -1.992714 0.242738 7 6 0 -1.799640 -0.121852 -0.425932 8 6 0 -2.039468 0.992827 0.232244 9 1 0 -2.487488 -0.423281 -1.197754 10 1 0 -2.899173 1.595284 0.008309 11 1 0 -1.404708 1.355048 1.017557 12 6 0 1.325455 0.480455 -0.038730 13 6 0 2.615563 0.379101 -0.279765 14 1 0 0.785815 1.346835 -0.375171 15 1 0 3.155260 1.146520 -0.801393 16 1 0 3.187430 -0.475549 0.032820 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3795517 1.9572857 1.7371628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2061051166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001763 -0.000076 -0.000090 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689613136 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072910 -0.000107272 0.000048300 2 6 0.000006715 0.000008778 0.000234478 3 1 -0.000135507 0.000048176 -0.000038564 4 1 -0.000049155 -0.000066998 0.000018342 5 1 -0.000050634 -0.000086465 -0.000075474 6 1 -0.000049715 -0.000038550 -0.000003693 7 6 0.000068865 0.000256437 -0.000328584 8 6 -0.000124706 -0.000030295 0.000181915 9 1 0.000084991 0.000003457 0.000152473 10 1 0.000001820 -0.000000272 -0.000005297 11 1 0.000072647 -0.000032730 -0.000062660 12 6 0.000189916 0.000241730 -0.000309612 13 6 0.000073610 0.000027397 -0.000075759 14 1 -0.000081479 -0.000126415 0.000132137 15 1 -0.000019677 -0.000038111 0.000083853 16 1 -0.000060602 -0.000058867 0.000048144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328584 RMS 0.000116626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301298 RMS 0.000072759 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.75D-06 DEPred=-8.33D-06 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 2.2768D+00 1.3296D-01 Trust test= 8.10D-01 RLast= 4.43D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00188 0.00310 0.00760 0.01659 0.02015 Eigenvalues --- 0.03144 0.03234 0.03301 0.03857 0.04003 Eigenvalues --- 0.05222 0.05581 0.05663 0.08905 0.09799 Eigenvalues --- 0.13175 0.13994 0.15109 0.15878 0.16000 Eigenvalues --- 0.16014 0.16101 0.16940 0.21148 0.22093 Eigenvalues --- 0.24008 0.25261 0.26456 0.29376 0.31772 Eigenvalues --- 0.31867 0.31883 0.32696 0.33684 0.33850 Eigenvalues --- 0.33869 0.33882 0.33904 0.36608 0.38025 Eigenvalues --- 0.60590 0.63686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.83121206D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83928 0.19379 -0.03307 Iteration 1 RMS(Cart)= 0.00210673 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92067 0.00005 0.00003 -0.00016 -0.00013 2.92055 R2 2.05097 0.00004 0.00000 0.00014 0.00014 2.05111 R3 2.04921 0.00004 -0.00010 0.00025 0.00015 2.04936 R4 2.85484 0.00004 -0.00027 0.00071 0.00044 2.85527 R5 2.05161 0.00002 -0.00003 0.00013 0.00010 2.05170 R6 2.05604 0.00003 -0.00011 0.00022 0.00011 2.05615 R7 2.86380 0.00011 -0.00024 0.00044 0.00020 2.86400 R8 2.48786 0.00012 -0.00002 0.00014 0.00012 2.48798 R9 2.03504 -0.00002 -0.00002 0.00001 -0.00001 2.03503 R10 2.02844 0.00000 -0.00004 0.00008 0.00004 2.02848 R11 2.02725 -0.00002 -0.00002 0.00008 0.00006 2.02731 R12 2.48752 0.00003 0.00003 -0.00002 0.00001 2.48753 R13 2.03092 -0.00001 -0.00001 0.00001 0.00000 2.03092 R14 2.02853 0.00002 -0.00004 0.00010 0.00006 2.02859 R15 2.03105 0.00003 -0.00005 0.00017 0.00011 2.03116 A1 1.91104 -0.00006 0.00004 -0.00015 -0.00012 1.91093 A2 1.89681 0.00006 -0.00004 -0.00014 -0.00019 1.89662 A3 1.95374 -0.00002 -0.00030 0.00062 0.00032 1.95406 A4 1.86976 -0.00005 0.00001 -0.00042 -0.00041 1.86935 A5 1.92415 0.00008 0.00031 0.00005 0.00036 1.92451 A6 1.90621 -0.00002 -0.00001 0.00001 0.00000 1.90621 A7 1.89414 -0.00009 0.00013 -0.00026 -0.00013 1.89401 A8 1.90262 -0.00006 -0.00022 -0.00010 -0.00032 1.90230 A9 2.02158 0.00007 -0.00016 0.00013 -0.00003 2.02155 A10 1.85975 0.00001 -0.00008 0.00008 0.00000 1.85974 A11 1.89757 0.00005 0.00020 0.00028 0.00048 1.89805 A12 1.88170 0.00002 0.00013 -0.00011 0.00001 1.88171 A13 2.22219 -0.00027 0.00001 -0.00094 -0.00092 2.22127 A14 1.99042 0.00030 0.00000 0.00090 0.00090 1.99131 A15 2.07025 -0.00003 0.00000 0.00001 0.00001 2.07026 A16 2.11392 0.00003 -0.00005 0.00021 0.00016 2.11408 A17 2.14607 -0.00007 -0.00001 -0.00029 -0.00030 2.14577 A18 2.02318 0.00004 0.00006 0.00008 0.00014 2.02332 A19 2.16956 0.00006 0.00010 -0.00017 -0.00006 2.16950 A20 2.02261 -0.00001 -0.00008 0.00040 0.00031 2.02292 A21 2.09078 -0.00005 0.00001 -0.00017 -0.00016 2.09062 A22 2.12549 -0.00003 -0.00003 -0.00008 -0.00011 2.12538 A23 2.12874 0.00001 -0.00002 0.00010 0.00008 2.12882 A24 2.02896 0.00002 0.00005 -0.00002 0.00003 2.02899 D1 3.03247 0.00009 -0.00131 0.00533 0.00402 3.03650 D2 -1.23174 0.00002 -0.00144 0.00522 0.00378 -1.22796 D3 0.89325 0.00005 -0.00156 0.00508 0.00352 0.89677 D4 -1.21371 0.00004 -0.00130 0.00466 0.00336 -1.21035 D5 0.80527 -0.00003 -0.00143 0.00455 0.00311 0.80838 D6 2.93026 -0.00001 -0.00155 0.00441 0.00286 2.93311 D7 0.89318 0.00004 -0.00152 0.00496 0.00344 0.89662 D8 2.91216 -0.00002 -0.00166 0.00485 0.00319 2.91535 D9 -1.24604 0.00000 -0.00178 0.00471 0.00293 -1.24311 D10 -2.11391 -0.00009 -0.00123 -0.00093 -0.00215 -2.11607 D11 1.00408 0.00004 0.00074 0.00192 0.00266 1.00674 D12 2.03746 -0.00006 -0.00129 -0.00119 -0.00248 2.03498 D13 -1.12773 0.00008 0.00068 0.00165 0.00233 -1.12540 D14 -0.01249 -0.00004 -0.00148 -0.00071 -0.00219 -0.01467 D15 3.10551 0.00009 0.00049 0.00214 0.00263 3.10813 D16 -0.24005 0.00000 0.00097 -0.00410 -0.00312 -0.24318 D17 2.92950 -0.00001 0.00070 -0.00288 -0.00218 2.92732 D18 -2.37746 0.00003 0.00075 -0.00406 -0.00331 -2.38077 D19 0.79209 0.00002 0.00048 -0.00284 -0.00236 0.78973 D20 1.89605 -0.00002 0.00068 -0.00423 -0.00355 1.89249 D21 -1.21758 -0.00003 0.00041 -0.00302 -0.00261 -1.22019 D22 -3.11519 -0.00001 -0.00036 0.00121 0.00085 -3.11434 D23 0.02223 0.00006 -0.00021 0.00153 0.00132 0.02355 D24 -0.00269 0.00001 -0.00008 -0.00004 -0.00012 -0.00281 D25 3.13473 0.00008 0.00007 0.00028 0.00035 3.13508 D26 3.12562 0.00015 0.00171 0.00208 0.00379 3.12942 D27 -0.01471 -0.00001 0.00102 -0.00063 0.00038 -0.01433 D28 0.00849 0.00001 -0.00033 -0.00087 -0.00120 0.00730 D29 -3.13184 -0.00015 -0.00102 -0.00359 -0.00461 -3.13645 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006753 0.001800 NO RMS Displacement 0.002105 0.001200 NO Predicted change in Energy=-1.917331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645195 -1.364561 0.539288 2 6 0 -4.377260 0.097916 0.117503 3 1 0 -5.262151 -1.376659 1.432212 4 1 0 -5.210753 -1.854224 -0.245861 5 1 0 -3.674140 0.094922 -0.709773 6 1 0 -5.300204 0.531899 -0.261606 7 6 0 -3.847203 1.011894 1.204068 8 6 0 -3.828367 0.782028 2.500290 9 1 0 -3.475262 1.955473 0.842115 10 1 0 -3.449364 1.513753 3.188165 11 1 0 -4.186630 -0.130376 2.936266 12 6 0 -3.363162 -2.127508 0.778575 13 6 0 -3.019979 -3.222364 0.133379 14 1 0 -2.701971 -1.714314 1.518247 15 1 0 -2.092509 -3.726374 0.328672 16 1 0 -3.651894 -3.663018 -0.616155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545488 0.000000 3 H 1.085400 2.164685 0.000000 4 H 1.084474 2.153507 1.745462 0.000000 5 H 2.152485 1.085714 3.045559 2.524988 0.000000 6 H 2.160330 1.088067 2.552070 2.387851 1.742380 7 C 2.593504 1.515565 2.785555 3.489440 2.129219 8 C 3.020030 2.539087 2.802938 4.049958 3.286397 9 H 3.533139 2.188419 3.826786 4.325437 2.430958 10 H 4.090385 3.506358 3.837193 5.122333 4.154218 11 H 2.734776 2.834410 2.229831 3.761171 3.688768 12 C 1.510946 2.533362 2.144102 2.130199 2.692783 13 C 2.501504 3.587022 3.181340 2.610579 3.484712 14 H 2.203816 2.837755 2.583782 3.070120 3.030267 15 H 3.484068 4.459807 4.097022 3.682184 4.264062 16 H 2.757644 3.899877 3.466435 2.416381 3.759172 6 7 8 9 10 6 H 0.000000 7 C 2.118916 0.000000 8 C 3.139576 1.316581 0.000000 9 H 2.564210 1.076889 2.061844 0.000000 10 H 4.036157 2.084894 1.073423 2.387413 0.000000 11 H 3.450368 2.102500 1.072804 3.040112 1.819388 12 C 3.450587 3.204869 3.412640 4.085013 4.367188 13 C 4.410207 4.445179 4.721325 5.245911 5.652158 14 H 3.868354 2.973630 2.909450 3.810835 3.710477 15 H 5.363826 5.128006 5.296679 5.870180 6.121820 16 H 4.521058 5.020574 5.431557 5.807339 6.427506 11 12 13 14 15 11 H 0.000000 12 C 3.053238 0.000000 13 C 4.333318 1.316345 0.000000 14 H 2.593039 1.074716 2.072005 0.000000 15 H 4.910813 2.091254 1.073484 2.415557 0.000000 16 H 5.038373 2.094381 1.074846 3.042281 1.824389 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 0.506588 -0.573374 0.670636 2 6 0 -0.655895 -1.090657 -0.206623 3 1 0 0.110300 -0.177957 1.600526 4 1 0 1.146961 -1.410189 0.927045 5 1 0 -0.255395 -1.382890 -1.172529 6 1 0 -1.066080 -1.991862 0.244451 7 6 0 -1.799321 -0.120549 -0.426631 8 6 0 -2.037827 0.993522 0.233176 9 1 0 -2.487292 -0.419830 -1.199171 10 1 0 -2.896497 1.597722 0.009869 11 1 0 -1.402475 1.353563 1.019056 12 6 0 1.324901 0.479820 -0.039367 13 6 0 2.615204 0.379472 -0.279808 14 1 0 0.785811 1.347983 -0.372067 15 1 0 3.155144 1.148968 -0.798178 16 1 0 3.187622 -0.474911 0.032700 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3735424 1.9583426 1.7375722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2075259870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 -0.000056 0.000174 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615175 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132594 -0.000113507 -0.000024350 2 6 0.000038633 0.000081045 0.000128681 3 1 -0.000030641 0.000012881 -0.000031024 4 1 0.000001877 -0.000048065 0.000034205 5 1 -0.000052527 -0.000059914 -0.000016210 6 1 -0.000006826 -0.000028258 -0.000004843 7 6 -0.000032123 0.000176165 -0.000205673 8 6 -0.000068550 -0.000019811 0.000132030 9 1 0.000067861 -0.000027222 0.000100718 10 1 0.000003363 -0.000015669 -0.000016642 11 1 0.000058528 0.000018478 -0.000042864 12 6 -0.000101593 0.000052462 -0.000038588 13 6 -0.000024120 -0.000093175 0.000027533 14 1 -0.000019593 0.000004267 -0.000027010 15 1 0.000004632 0.000022583 0.000001094 16 1 0.000028486 0.000037739 -0.000017057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205673 RMS 0.000067082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153877 RMS 0.000043081 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.04D-06 DEPred=-1.92D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.2768D+00 4.5583D-02 Trust test= 1.06D+00 RLast= 1.52D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00270 0.00805 0.01711 0.02032 Eigenvalues --- 0.03126 0.03287 0.03488 0.03995 0.04233 Eigenvalues --- 0.05153 0.05552 0.05599 0.08834 0.09712 Eigenvalues --- 0.13178 0.13991 0.14864 0.15922 0.15997 Eigenvalues --- 0.16011 0.16102 0.16463 0.20626 0.21691 Eigenvalues --- 0.22932 0.25856 0.26761 0.29935 0.31803 Eigenvalues --- 0.31866 0.31914 0.32642 0.33659 0.33849 Eigenvalues --- 0.33869 0.33880 0.33904 0.36024 0.38758 Eigenvalues --- 0.60496 0.63364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.86965517D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14766 -0.12312 -0.05306 0.02852 Iteration 1 RMS(Cart)= 0.00168786 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92055 0.00010 0.00005 0.00019 0.00024 2.92079 R2 2.05111 -0.00001 0.00002 -0.00002 0.00000 2.05111 R3 2.04936 0.00000 0.00006 -0.00008 -0.00002 2.04934 R4 2.85527 -0.00012 0.00015 -0.00050 -0.00035 2.85492 R5 2.05170 -0.00002 0.00003 -0.00010 -0.00007 2.05163 R6 2.05615 0.00000 0.00005 -0.00008 -0.00003 2.05612 R7 2.86400 0.00007 0.00014 -0.00010 0.00004 2.86404 R8 2.48798 0.00007 0.00005 0.00009 0.00013 2.48811 R9 2.03503 -0.00003 -0.00001 -0.00011 -0.00012 2.03490 R10 2.02848 -0.00002 0.00001 -0.00008 -0.00007 2.02841 R11 2.02731 -0.00005 -0.00001 -0.00010 -0.00011 2.02720 R12 2.48753 0.00002 -0.00002 0.00005 0.00004 2.48757 R13 2.03092 -0.00003 0.00001 -0.00010 -0.00009 2.03083 R14 2.02859 -0.00001 0.00002 -0.00005 -0.00003 2.02856 R15 2.03116 -0.00002 0.00003 -0.00008 -0.00005 2.03112 A1 1.91093 -0.00003 -0.00009 -0.00001 -0.00010 1.91083 A2 1.89662 0.00004 0.00005 0.00004 0.00009 1.89671 A3 1.95406 0.00003 0.00020 0.00006 0.00026 1.95431 A4 1.86935 -0.00002 -0.00015 -0.00018 -0.00033 1.86902 A5 1.92451 0.00002 -0.00007 0.00024 0.00017 1.92468 A6 1.90621 -0.00004 0.00004 -0.00015 -0.00011 1.90610 A7 1.89401 -0.00009 -0.00016 -0.00028 -0.00044 1.89357 A8 1.90230 -0.00004 0.00001 -0.00042 -0.00041 1.90189 A9 2.02155 0.00011 0.00016 0.00005 0.00021 2.02176 A10 1.85974 0.00001 -0.00002 -0.00010 -0.00012 1.85962 A11 1.89805 0.00002 0.00002 0.00054 0.00056 1.89861 A12 1.88171 -0.00002 -0.00001 0.00020 0.00018 1.88190 A13 2.22127 -0.00010 -0.00015 -0.00058 -0.00074 2.22053 A14 1.99131 0.00015 0.00024 0.00076 0.00101 1.99232 A15 2.07026 -0.00005 -0.00009 -0.00016 -0.00025 2.07001 A16 2.11408 0.00001 0.00002 0.00005 0.00007 2.11415 A17 2.14577 -0.00002 -0.00003 -0.00021 -0.00024 2.14553 A18 2.02332 0.00002 0.00001 0.00016 0.00017 2.02350 A19 2.16950 0.00005 0.00003 0.00009 0.00012 2.16962 A20 2.02292 -0.00004 0.00002 -0.00003 -0.00001 2.02291 A21 2.09062 -0.00001 -0.00005 -0.00006 -0.00011 2.09050 A22 2.12538 -0.00002 -0.00003 -0.00013 -0.00017 2.12521 A23 2.12882 0.00000 0.00002 0.00003 0.00005 2.12887 A24 2.02899 0.00002 0.00001 0.00011 0.00012 2.02911 D1 3.03650 0.00005 0.00056 0.00219 0.00275 3.03925 D2 -1.22796 -0.00001 0.00045 0.00170 0.00215 -1.22581 D3 0.89677 0.00001 0.00055 0.00167 0.00222 0.89899 D4 -1.21035 0.00003 0.00036 0.00199 0.00235 -1.20800 D5 0.80838 -0.00002 0.00025 0.00150 0.00175 0.81013 D6 2.93311 0.00000 0.00035 0.00147 0.00182 2.93493 D7 0.89662 0.00003 0.00057 0.00186 0.00244 0.89905 D8 2.91535 -0.00003 0.00046 0.00137 0.00183 2.91718 D9 -1.24311 -0.00001 0.00056 0.00134 0.00190 -1.24121 D10 -2.11607 -0.00001 -0.00059 0.00156 0.00097 -2.11510 D11 1.00674 -0.00002 -0.00033 0.00150 0.00116 1.00790 D12 2.03498 0.00000 -0.00057 0.00137 0.00080 2.03578 D13 -1.12540 -0.00001 -0.00031 0.00131 0.00099 -1.12440 D14 -0.01467 0.00003 -0.00038 0.00154 0.00117 -0.01351 D15 3.10813 0.00003 -0.00012 0.00148 0.00136 3.10950 D16 -0.24318 0.00000 -0.00060 -0.00192 -0.00251 -0.24569 D17 2.92732 -0.00003 -0.00045 -0.00298 -0.00343 2.92389 D18 -2.38077 0.00002 -0.00052 -0.00201 -0.00252 -2.38329 D19 0.78973 0.00000 -0.00037 -0.00307 -0.00344 0.78629 D20 1.89249 0.00000 -0.00049 -0.00228 -0.00277 1.88973 D21 -1.22019 -0.00002 -0.00035 -0.00334 -0.00368 -1.22387 D22 -3.11434 -0.00002 0.00021 -0.00073 -0.00052 -3.11486 D23 0.02355 0.00003 0.00036 0.00025 0.00060 0.02415 D24 -0.00281 0.00000 0.00007 0.00039 0.00045 -0.00236 D25 3.13508 0.00006 0.00021 0.00136 0.00157 3.13665 D26 3.12942 -0.00001 0.00013 -0.00033 -0.00021 3.12921 D27 -0.01433 0.00004 -0.00024 0.00124 0.00100 -0.01333 D28 0.00730 -0.00001 -0.00014 -0.00027 -0.00041 0.00689 D29 -3.13645 0.00004 -0.00050 0.00130 0.00080 -3.13565 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006980 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-4.874330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645560 -1.364745 0.539396 2 6 0 -4.378035 0.097951 0.117642 3 1 0 -5.263128 -1.376969 1.431896 4 1 0 -5.210682 -1.854709 -0.245863 5 1 0 -3.676510 0.094628 -0.710939 6 1 0 -5.301649 0.531736 -0.260016 7 6 0 -3.846328 1.011795 1.203543 8 6 0 -3.828405 0.782021 2.499865 9 1 0 -3.471569 1.954272 0.841820 10 1 0 -3.447839 1.512829 3.187796 11 1 0 -4.188127 -0.129901 2.935506 12 6 0 -3.363673 -2.127385 0.779259 13 6 0 -3.019391 -3.221643 0.133591 14 1 0 -2.703434 -1.714690 1.519988 15 1 0 -2.091807 -3.725191 0.329443 16 1 0 -3.649909 -3.661514 -0.617540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545615 0.000000 3 H 1.085401 2.164727 0.000000 4 H 1.084463 2.153676 1.745240 0.000000 5 H 2.152247 1.085677 3.045439 2.523865 0.000000 6 H 2.160127 1.088052 2.550922 2.388220 1.742260 7 C 2.593801 1.515586 2.786693 3.489854 2.129618 8 C 3.019898 2.538707 2.803610 4.049946 3.287073 9 H 3.533495 2.189073 3.828191 4.326189 2.431324 10 H 4.090109 3.506137 3.837890 5.122299 4.154964 11 H 2.734123 2.833433 2.229720 3.760544 3.689002 12 C 1.510759 2.533533 2.144059 2.129946 2.693678 13 C 2.501435 3.586903 3.181630 2.610412 3.484636 14 H 2.203605 2.838402 2.583379 3.069874 3.032745 15 H 3.483883 4.459609 4.097172 3.681991 4.264351 16 H 2.757711 3.899261 3.467248 2.416340 3.757397 6 7 8 9 10 6 H 0.000000 7 C 2.119061 0.000000 8 C 3.138477 1.316651 0.000000 9 H 2.566485 1.076825 2.061703 0.000000 10 H 4.035662 2.084968 1.073387 2.387266 0.000000 11 H 3.448051 2.102378 1.072746 3.039861 1.819406 12 C 3.450619 3.204282 3.411906 4.083562 4.365695 13 C 4.410383 4.444166 4.720496 5.243677 5.650394 14 H 3.868534 2.973224 2.908484 3.809360 3.708450 15 H 5.363950 5.126541 5.295419 5.867075 6.119302 16 H 4.520997 5.019436 5.430937 5.805049 6.426137 11 12 13 14 15 11 H 0.000000 12 C 3.052715 0.000000 13 C 4.333075 1.316365 0.000000 14 H 2.592212 1.074668 2.071915 0.000000 15 H 4.910421 2.091162 1.073466 2.415284 0.000000 16 H 5.038463 2.094404 1.074820 3.042197 1.824421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506721 -0.573878 0.670665 2 6 0 -0.656099 -1.090792 -0.206589 3 1 0 0.110661 -0.179658 1.601160 4 1 0 1.147436 -1.410679 0.926219 5 1 0 -0.255137 -1.384306 -1.171873 6 1 0 -1.066753 -1.991389 0.245236 7 6 0 -1.798863 -0.120096 -0.427590 8 6 0 -2.037538 0.993151 0.233685 9 1 0 -2.485509 -0.416907 -1.202169 10 1 0 -2.895110 1.598632 0.009801 11 1 0 -1.402688 1.351501 1.020664 12 6 0 1.324569 0.480024 -0.038424 13 6 0 2.614638 0.379826 -0.280289 14 1 0 0.785465 1.348879 -0.369134 15 1 0 3.154003 1.150021 -0.798182 16 1 0 3.187064 -0.475500 0.029527 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3699944 1.9589316 1.7381118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2141730499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 -0.000002 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615708 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040041 -0.000051448 0.000003032 2 6 -0.000010171 0.000036303 0.000021299 3 1 -0.000003859 0.000004433 -0.000002378 4 1 -0.000005284 -0.000009723 -0.000005172 5 1 -0.000001549 -0.000009360 0.000003542 6 1 -0.000012739 0.000001642 -0.000009744 7 6 0.000032063 0.000013411 -0.000033202 8 6 0.000003127 -0.000009077 0.000018060 9 1 -0.000003675 0.000001767 0.000014333 10 1 -0.000006518 0.000005477 0.000004654 11 1 -0.000001308 0.000016933 0.000003325 12 6 -0.000044938 -0.000010495 -0.000009951 13 6 0.000013490 0.000007635 -0.000017199 14 1 0.000001430 0.000009871 -0.000002215 15 1 0.000001393 -0.000007869 0.000007077 16 1 -0.000001502 0.000000499 0.000004536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051448 RMS 0.000016480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060806 RMS 0.000014250 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.33D-07 DEPred=-4.87D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.07D-02 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00175 0.00257 0.00816 0.01736 0.02070 Eigenvalues --- 0.03110 0.03292 0.03773 0.04016 0.04221 Eigenvalues --- 0.05180 0.05497 0.05633 0.08790 0.09679 Eigenvalues --- 0.13187 0.13996 0.15029 0.15950 0.16000 Eigenvalues --- 0.16013 0.16090 0.16291 0.21014 0.21548 Eigenvalues --- 0.22660 0.26221 0.27017 0.29304 0.31784 Eigenvalues --- 0.31849 0.31873 0.32618 0.33697 0.33828 Eigenvalues --- 0.33876 0.33881 0.33913 0.35676 0.38297 Eigenvalues --- 0.60483 0.63125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.89279218D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01690 0.01932 -0.03079 -0.02030 0.01487 Iteration 1 RMS(Cart)= 0.00074446 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92079 0.00005 0.00004 0.00010 0.00014 2.92093 R2 2.05111 0.00000 0.00000 0.00000 0.00001 2.05112 R3 2.04934 0.00001 0.00002 0.00001 0.00003 2.04937 R4 2.85492 -0.00003 0.00004 -0.00018 -0.00014 2.85478 R5 2.05163 0.00000 0.00001 -0.00003 -0.00002 2.05162 R6 2.05612 0.00001 0.00002 0.00003 0.00005 2.05617 R7 2.86404 0.00003 0.00006 0.00003 0.00009 2.86413 R8 2.48811 0.00002 0.00002 0.00002 0.00004 2.48815 R9 2.03490 0.00000 -0.00001 -0.00002 -0.00002 2.03488 R10 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 R11 2.02720 -0.00001 -0.00001 -0.00002 -0.00004 2.02716 R12 2.48757 0.00001 -0.00001 0.00002 0.00001 2.48758 R13 2.03083 0.00000 0.00000 0.00001 0.00001 2.03084 R14 2.02856 0.00001 0.00001 0.00001 0.00002 2.02857 R15 2.03112 0.00000 0.00001 -0.00002 -0.00001 2.03111 A1 1.91083 -0.00001 -0.00004 0.00001 -0.00003 1.91079 A2 1.89671 0.00000 0.00004 -0.00001 0.00003 1.89674 A3 1.95431 0.00001 0.00009 -0.00009 0.00000 1.95432 A4 1.86902 0.00000 -0.00007 0.00004 -0.00003 1.86899 A5 1.92468 0.00000 -0.00004 0.00006 0.00002 1.92470 A6 1.90610 -0.00001 0.00002 -0.00002 0.00000 1.90610 A7 1.89357 -0.00003 -0.00009 -0.00015 -0.00024 1.89333 A8 1.90189 -0.00001 0.00000 -0.00002 -0.00002 1.90187 A9 2.02176 0.00006 0.00009 0.00012 0.00022 2.02197 A10 1.85962 0.00001 -0.00002 0.00002 0.00000 1.85962 A11 1.89861 -0.00001 0.00001 -0.00006 -0.00006 1.89855 A12 1.88190 -0.00002 0.00000 0.00008 0.00009 1.88198 A13 2.22053 0.00002 -0.00006 0.00003 -0.00002 2.22051 A14 1.99232 0.00000 0.00011 0.00001 0.00012 1.99244 A15 2.07001 -0.00003 -0.00006 -0.00005 -0.00011 2.06990 A16 2.11415 0.00000 0.00000 -0.00001 0.00000 2.11415 A17 2.14553 0.00001 -0.00001 0.00004 0.00003 2.14557 A18 2.02350 -0.00001 0.00000 -0.00003 -0.00003 2.02346 A19 2.16962 0.00002 0.00003 0.00004 0.00007 2.16969 A20 2.02291 -0.00001 -0.00001 -0.00008 -0.00009 2.02283 A21 2.09050 0.00000 -0.00002 0.00004 0.00001 2.09051 A22 2.12521 0.00000 -0.00002 0.00002 0.00000 2.12521 A23 2.12887 0.00000 0.00001 -0.00002 -0.00001 2.12885 A24 2.02911 0.00000 0.00001 0.00000 0.00001 2.02912 D1 3.03925 0.00001 0.00010 0.00033 0.00043 3.03968 D2 -1.22581 -0.00001 0.00003 0.00026 0.00029 -1.22552 D3 0.89899 0.00000 0.00010 0.00044 0.00054 0.89953 D4 -1.20800 0.00000 0.00001 0.00038 0.00040 -1.20760 D5 0.81013 -0.00001 -0.00006 0.00032 0.00026 0.81039 D6 2.93493 0.00000 0.00001 0.00050 0.00051 2.93543 D7 0.89905 0.00000 0.00012 0.00030 0.00042 0.89947 D8 2.91718 -0.00001 0.00005 0.00023 0.00028 2.91746 D9 -1.24121 0.00000 0.00011 0.00042 0.00053 -1.24068 D10 -2.11510 0.00000 -0.00029 0.00098 0.00069 -2.11441 D11 1.00790 0.00000 -0.00027 0.00087 0.00060 1.00851 D12 2.03578 0.00000 -0.00027 0.00098 0.00071 2.03649 D13 -1.12440 0.00000 -0.00025 0.00087 0.00063 -1.12378 D14 -0.01351 0.00000 -0.00017 0.00091 0.00073 -0.01277 D15 3.10950 0.00000 -0.00015 0.00080 0.00065 3.11014 D16 -0.24569 -0.00002 -0.00018 -0.00132 -0.00150 -0.24719 D17 2.92389 -0.00001 -0.00018 -0.00090 -0.00107 2.92282 D18 -2.38329 -0.00001 -0.00014 -0.00115 -0.00129 -2.38458 D19 0.78629 0.00000 -0.00013 -0.00074 -0.00087 0.78543 D20 1.88973 0.00000 -0.00012 -0.00119 -0.00131 1.88842 D21 -1.22387 0.00001 -0.00011 -0.00077 -0.00088 -1.22476 D22 -3.11486 0.00001 0.00005 0.00041 0.00046 -3.11440 D23 0.02415 0.00000 0.00014 0.00001 0.00015 0.02430 D24 -0.00236 0.00000 0.00005 -0.00003 0.00002 -0.00234 D25 3.13665 -0.00001 0.00014 -0.00042 -0.00028 3.13637 D26 3.12921 0.00001 -0.00003 0.00021 0.00019 3.12940 D27 -0.01333 -0.00001 -0.00008 -0.00005 -0.00013 -0.01346 D28 0.00689 0.00001 -0.00005 0.00032 0.00028 0.00716 D29 -3.13565 0.00000 -0.00011 0.00006 -0.00004 -3.13570 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002621 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-4.955261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645666 -1.365047 0.539548 2 6 0 -4.378181 0.097761 0.117882 3 1 0 -5.263222 -1.377325 1.432060 4 1 0 -5.210823 -1.854998 -0.245719 5 1 0 -3.677002 0.094245 -0.710980 6 1 0 -5.301914 0.531629 -0.259458 7 6 0 -3.845774 1.011636 1.203480 8 6 0 -3.828542 0.782533 2.499954 9 1 0 -3.470182 1.953679 0.841528 10 1 0 -3.447757 1.513452 3.187655 11 1 0 -4.189305 -0.128772 2.935978 12 6 0 -3.363814 -2.127636 0.779309 13 6 0 -3.019094 -3.221425 0.133073 14 1 0 -2.703891 -1.715228 1.520486 15 1 0 -2.091559 -3.725026 0.329064 16 1 0 -3.649319 -3.660993 -0.618474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545690 0.000000 3 H 1.085405 2.164772 0.000000 4 H 1.084481 2.153779 1.745239 0.000000 5 H 2.152130 1.085668 3.045362 2.523613 0.000000 6 H 2.160197 1.088076 2.550849 2.388404 1.742273 7 C 2.594081 1.515635 2.787210 3.490147 2.129612 8 C 3.020428 2.538756 2.804227 4.050431 3.287370 9 H 3.533680 2.189191 3.828747 4.326425 2.431163 10 H 4.090625 3.506191 3.838569 5.122783 4.155244 11 H 2.734871 2.833489 2.230236 3.761190 3.689512 12 C 1.510686 2.533539 2.144015 2.129896 2.693661 13 C 2.501419 3.586690 3.181852 2.610418 3.484098 14 H 2.203488 2.838569 2.583055 3.069809 3.033246 15 H 3.483858 4.459477 4.097285 3.682009 4.264054 16 H 2.757732 3.898935 3.467638 2.416373 3.756479 6 7 8 9 10 6 H 0.000000 7 C 2.119184 0.000000 8 C 3.138173 1.316673 0.000000 9 H 2.567030 1.076812 2.061644 0.000000 10 H 4.035401 2.084990 1.073393 2.387176 0.000000 11 H 3.447440 2.102401 1.072728 3.039812 1.819377 12 C 3.450647 3.204252 3.412576 4.083175 4.366314 13 C 4.410302 4.443869 4.721124 5.242813 5.650954 14 H 3.868629 2.973243 2.909125 3.809076 3.709065 15 H 5.363940 5.126191 5.296033 5.866081 6.119842 16 H 4.520845 5.019120 5.431541 5.804157 6.426673 11 12 13 14 15 11 H 0.000000 12 C 3.054196 0.000000 13 C 4.334763 1.316369 0.000000 14 H 2.593629 1.074674 2.071931 0.000000 15 H 4.912187 2.091174 1.073475 2.415311 0.000000 16 H 5.040069 2.094396 1.074815 3.042202 1.824431 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 0.506954 -0.573812 0.670867 2 6 0 -0.655876 -1.090715 -0.206513 3 1 0 0.110824 -0.179797 1.601425 4 1 0 1.147765 -1.410591 0.926326 5 1 0 -0.254587 -1.384361 -1.171612 6 1 0 -1.066627 -1.991282 0.245341 7 6 0 -1.798590 -0.120025 -0.428134 8 6 0 -2.038253 0.992665 0.233766 9 1 0 -2.484534 -0.416438 -1.203468 10 1 0 -2.895892 1.597964 0.009619 11 1 0 -1.404369 1.350580 1.021695 12 6 0 1.324666 0.480233 -0.038010 13 6 0 2.614598 0.379949 -0.280589 14 1 0 0.785510 1.349325 -0.368032 15 1 0 3.153871 1.150421 -0.798186 16 1 0 3.187046 -0.475592 0.028570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3698954 1.9586099 1.7380377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2079665217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\E minimis. gauche4\Emin gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 0.000025 -0.000070 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689615751 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002707 -0.000010462 0.000014995 2 6 0.000012618 0.000016701 -0.000013801 3 1 0.000000782 -0.000001171 0.000001934 4 1 -0.000001844 0.000010562 -0.000003010 5 1 -0.000001439 0.000002890 -0.000004911 6 1 0.000003616 0.000000395 0.000004624 7 6 -0.000016946 -0.000014331 0.000011420 8 6 -0.000007707 0.000007329 -0.000008603 9 1 0.000003039 -0.000001307 -0.000007441 10 1 0.000005461 -0.000001009 -0.000000203 11 1 -0.000001232 -0.000005621 0.000002754 12 6 -0.000004122 -0.000007130 0.000001460 13 6 0.000001983 -0.000002513 0.000008002 14 1 0.000003273 0.000001979 -0.000001278 15 1 0.000000836 0.000003193 -0.000003632 16 1 -0.000001024 0.000000494 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016946 RMS 0.000006935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016601 RMS 0.000004631 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -4.24D-08 DEPred=-4.96D-08 R= 8.56D-01 Trust test= 8.56D-01 RLast= 3.64D-03 DXMaxT set to 1.35D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00244 0.00802 0.01772 0.02040 Eigenvalues --- 0.03151 0.03344 0.03864 0.04129 0.04529 Eigenvalues --- 0.05199 0.05456 0.05620 0.08658 0.09788 Eigenvalues --- 0.13165 0.13998 0.15047 0.15955 0.15998 Eigenvalues --- 0.16015 0.16100 0.16575 0.21137 0.21373 Eigenvalues --- 0.23168 0.26077 0.27165 0.30531 0.31679 Eigenvalues --- 0.31865 0.31895 0.32622 0.33665 0.33835 Eigenvalues --- 0.33872 0.33908 0.33938 0.36700 0.39811 Eigenvalues --- 0.60573 0.63358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.35108055D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89507 0.13414 -0.04743 0.01465 0.00356 Iteration 1 RMS(Cart)= 0.00019999 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92093 0.00001 0.00000 0.00005 0.00004 2.92098 R2 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R3 2.04937 0.00000 -0.00001 0.00001 0.00000 2.04937 R4 2.85478 0.00000 -0.00001 0.00001 0.00000 2.85478 R5 2.05162 0.00000 0.00000 0.00001 0.00001 2.05162 R6 2.05617 0.00000 -0.00001 0.00000 0.00000 2.05616 R7 2.86413 -0.00002 -0.00002 -0.00002 -0.00003 2.86410 R8 2.48815 -0.00001 0.00000 0.00000 0.00000 2.48815 R9 2.03488 0.00000 0.00000 0.00001 0.00000 2.03488 R10 2.02842 0.00000 0.00000 0.00001 0.00000 2.02842 R11 2.02716 0.00001 0.00000 0.00001 0.00001 2.02717 R12 2.48758 0.00000 0.00000 0.00000 0.00000 2.48758 R13 2.03084 0.00000 0.00000 0.00001 0.00001 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00001 0.00000 2.03111 A1 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A2 1.89674 -0.00001 0.00000 -0.00006 -0.00006 1.89669 A3 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A4 1.86899 0.00000 0.00000 0.00000 0.00000 1.86899 A5 1.92470 0.00000 0.00000 0.00000 0.00001 1.92471 A6 1.90610 0.00001 0.00000 0.00006 0.00005 1.90615 A7 1.89333 0.00001 0.00001 0.00000 0.00001 1.89335 A8 1.90187 0.00001 -0.00001 0.00002 0.00001 1.90188 A9 2.02197 -0.00002 -0.00002 -0.00003 -0.00005 2.02192 A10 1.85962 0.00000 -0.00001 0.00000 0.00000 1.85962 A11 1.89855 0.00001 0.00002 0.00003 0.00004 1.89860 A12 1.88198 0.00000 0.00000 -0.00001 -0.00002 1.88197 A13 2.22051 0.00000 0.00000 0.00000 0.00000 2.22051 A14 1.99244 -0.00001 0.00000 -0.00001 -0.00001 1.99244 A15 2.06990 0.00001 0.00000 0.00001 0.00001 2.06991 A16 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A17 2.14557 0.00000 -0.00001 0.00001 0.00000 2.14557 A18 2.02346 0.00000 0.00001 -0.00001 0.00000 2.02346 A19 2.16969 0.00000 0.00000 0.00003 0.00003 2.16972 A20 2.02283 0.00000 0.00000 -0.00002 -0.00002 2.02281 A21 2.09051 0.00000 0.00000 -0.00001 -0.00001 2.09050 A22 2.12521 0.00000 0.00000 0.00001 0.00000 2.12522 A23 2.12885 0.00000 0.00000 -0.00001 -0.00001 2.12885 A24 2.02912 0.00000 0.00000 0.00000 0.00001 2.02912 D1 3.03968 0.00000 -0.00007 0.00008 0.00001 3.03968 D2 -1.22552 0.00000 -0.00008 0.00010 0.00002 -1.22550 D3 0.89953 0.00000 -0.00010 0.00007 -0.00003 0.89950 D4 -1.20760 0.00000 -0.00007 0.00004 -0.00003 -1.20763 D5 0.81039 0.00000 -0.00008 0.00006 -0.00002 0.81037 D6 2.93543 -0.00001 -0.00010 0.00003 -0.00006 2.93537 D7 0.89947 0.00000 -0.00007 0.00008 0.00000 0.89947 D8 2.91746 0.00000 -0.00008 0.00009 0.00001 2.91747 D9 -1.24068 0.00000 -0.00010 0.00006 -0.00003 -1.24071 D10 -2.11441 0.00000 -0.00005 0.00003 -0.00002 -2.11443 D11 1.00851 0.00000 -0.00008 -0.00001 -0.00009 1.00842 D12 2.03649 0.00000 -0.00005 0.00003 -0.00002 2.03648 D13 -1.12378 0.00000 -0.00008 -0.00001 -0.00009 -1.12387 D14 -0.01277 0.00000 -0.00004 -0.00001 -0.00005 -0.01282 D15 3.11014 -0.00001 -0.00008 -0.00005 -0.00012 3.11002 D16 -0.24719 0.00000 0.00016 -0.00050 -0.00034 -0.24752 D17 2.92282 0.00000 0.00007 -0.00052 -0.00045 2.92237 D18 -2.38458 0.00000 0.00014 -0.00050 -0.00036 -2.38494 D19 0.78543 0.00000 0.00005 -0.00052 -0.00047 0.78496 D20 1.88842 0.00000 0.00014 -0.00051 -0.00037 1.88805 D21 -1.22476 0.00000 0.00004 -0.00053 -0.00048 -1.22524 D22 -3.11440 -0.00001 -0.00009 -0.00007 -0.00016 -3.11456 D23 0.02430 0.00000 -0.00002 0.00003 0.00000 0.02431 D24 -0.00234 0.00000 0.00001 -0.00005 -0.00004 -0.00237 D25 3.13637 0.00000 0.00008 0.00005 0.00012 3.13649 D26 3.12940 -0.00001 -0.00006 -0.00004 -0.00010 3.12929 D27 -0.01346 0.00000 0.00005 -0.00010 -0.00004 -0.01350 D28 0.00716 0.00000 -0.00003 0.00000 -0.00003 0.00714 D29 -3.13570 0.00000 0.00009 -0.00005 0.00004 -3.13566 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-6.432762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0845 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5107 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0857 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0881 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5156 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3167 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0727 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4805 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6755 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.0854 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.2773 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.2114 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.48 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9691 -DE/DX = 0.0 ! ! A9 A(1,2,7) 115.8505 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.5486 -DE/DX = 0.0 ! ! A11 A(5,2,7) 108.7791 -DE/DX = 0.0 ! ! A12 A(6,2,7) 107.8296 -DE/DX = 0.0 ! ! A13 A(2,7,8) 127.2259 -DE/DX = 0.0 ! ! A14 A(2,7,9) 114.1587 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.5963 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1318 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.932 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.936 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.3143 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.8995 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7777 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7657 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9743 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2599 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 174.1608 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -70.217 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 51.5392 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -69.1904 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 46.4318 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 168.188 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 51.5359 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 167.1581 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -71.0857 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -121.1467 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 57.7832 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 116.6824 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -64.3877 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -0.7318 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 178.1981 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -14.1628 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 167.4652 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -136.6264 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 45.0016 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 108.1987 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -70.1734 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -178.4421 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 1.3926 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1339 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.7008 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.3013 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.7713 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4104 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645666 -1.365047 0.539548 2 6 0 -4.378181 0.097761 0.117882 3 1 0 -5.263222 -1.377325 1.432060 4 1 0 -5.210823 -1.854998 -0.245719 5 1 0 -3.677002 0.094245 -0.710980 6 1 0 -5.301914 0.531629 -0.259458 7 6 0 -3.845774 1.011636 1.203480 8 6 0 -3.828542 0.782533 2.499954 9 1 0 -3.470182 1.953679 0.841528 10 1 0 -3.447757 1.513452 3.187655 11 1 0 -4.189305 -0.128772 2.935978 12 6 0 -3.363814 -2.127636 0.779309 13 6 0 -3.019094 -3.221425 0.133073 14 1 0 -2.703891 -1.715228 1.520486 15 1 0 -2.091559 -3.725026 0.329064 16 1 0 -3.649319 -3.660993 -0.618474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545690 0.000000 3 H 1.085405 2.164772 0.000000 4 H 1.084481 2.153779 1.745239 0.000000 5 H 2.152130 1.085668 3.045362 2.523613 0.000000 6 H 2.160197 1.088076 2.550849 2.388404 1.742273 7 C 2.594081 1.515635 2.787210 3.490147 2.129612 8 C 3.020428 2.538756 2.804227 4.050431 3.287370 9 H 3.533680 2.189191 3.828747 4.326425 2.431163 10 H 4.090625 3.506191 3.838569 5.122783 4.155244 11 H 2.734871 2.833489 2.230236 3.761190 3.689512 12 C 1.510686 2.533539 2.144015 2.129896 2.693661 13 C 2.501419 3.586690 3.181852 2.610418 3.484098 14 H 2.203488 2.838569 2.583055 3.069809 3.033246 15 H 3.483858 4.459477 4.097285 3.682009 4.264054 16 H 2.757732 3.898935 3.467638 2.416373 3.756479 6 7 8 9 10 6 H 0.000000 7 C 2.119184 0.000000 8 C 3.138173 1.316673 0.000000 9 H 2.567030 1.076812 2.061644 0.000000 10 H 4.035401 2.084990 1.073393 2.387176 0.000000 11 H 3.447440 2.102401 1.072728 3.039812 1.819377 12 C 3.450647 3.204252 3.412576 4.083175 4.366314 13 C 4.410302 4.443869 4.721124 5.242813 5.650954 14 H 3.868629 2.973243 2.909125 3.809076 3.709065 15 H 5.363940 5.126191 5.296033 5.866081 6.119842 16 H 4.520845 5.019120 5.431541 5.804157 6.426673 11 12 13 14 15 11 H 0.000000 12 C 3.054196 0.000000 13 C 4.334763 1.316369 0.000000 14 H 2.593629 1.074674 2.071931 0.000000 15 H 4.912187 2.091174 1.073475 2.415311 0.000000 16 H 5.040069 2.094396 1.074815 3.042202 1.824431 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 0.506954 -0.573812 0.670867 2 6 0 -0.655876 -1.090715 -0.206513 3 1 0 0.110824 -0.179797 1.601425 4 1 0 1.147765 -1.410591 0.926326 5 1 0 -0.254587 -1.384361 -1.171612 6 1 0 -1.066627 -1.991282 0.245341 7 6 0 -1.798590 -0.120025 -0.428134 8 6 0 -2.038253 0.992665 0.233766 9 1 0 -2.484534 -0.416438 -1.203468 10 1 0 -2.895892 1.597964 0.009619 11 1 0 -1.404369 1.350580 1.021695 12 6 0 1.324666 0.480233 -0.038010 13 6 0 2.614598 0.379949 -0.280589 14 1 0 0.785510 1.349325 -0.368032 15 1 0 3.153871 1.150421 -0.798186 16 1 0 3.187046 -0.475592 0.028570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3698954 1.9586099 1.7380377 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17558 -11.17041 -11.16844 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73677 -0.66512 -0.62568 -0.60940 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52494 -0.50018 -0.47581 Alpha occ. eigenvalues -- -0.46446 -0.36534 -0.35642 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32087 0.33600 0.35589 0.37044 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40858 0.41997 0.51300 0.51742 Alpha virt. eigenvalues -- 0.59878 0.62283 0.84388 0.91486 0.93318 Alpha virt. eigenvalues -- 0.96476 0.98611 1.01176 1.03131 1.05966 Alpha virt. eigenvalues -- 1.07265 1.10381 1.11515 1.12183 1.13776 Alpha virt. eigenvalues -- 1.18132 1.20421 1.30076 1.33297 1.33919 Alpha virt. eigenvalues -- 1.37843 1.39152 1.39460 1.40810 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47221 1.59949 1.64428 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75847 1.99735 2.06052 2.29490 Alpha virt. eigenvalues -- 2.54715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435341 0.254566 0.384668 0.396052 -0.042952 -0.039097 2 C 0.254566 5.452442 -0.046603 -0.039838 0.381799 0.384881 3 H 0.384668 -0.046603 0.507663 -0.023892 0.003362 -0.000846 4 H 0.396052 -0.039838 -0.023892 0.491209 -0.000656 -0.002525 5 H -0.042952 0.381799 0.003362 -0.000656 0.505622 -0.026781 6 H -0.039097 0.384881 -0.000846 -0.002525 -0.026781 0.502893 7 C -0.071668 0.264602 -0.002213 0.003141 -0.047596 -0.049780 8 C -0.004263 -0.069924 0.000831 -0.000040 0.001859 -0.000073 9 H 0.002175 -0.040839 0.000005 -0.000028 -0.001423 0.000124 10 H 0.000041 0.002439 -0.000023 0.000000 -0.000046 -0.000059 11 H -0.000063 -0.002593 0.001447 0.000021 0.000039 0.000066 12 C 0.270660 -0.092496 -0.047943 -0.051096 -0.001037 0.003914 13 C -0.080310 0.000545 0.000436 0.001763 0.000799 -0.000017 14 H -0.037759 -0.001410 -0.000478 0.002104 0.000056 0.000018 15 H 0.002684 -0.000076 -0.000063 0.000067 -0.000012 0.000001 16 H -0.001779 0.000034 0.000082 0.002424 0.000054 -0.000002 7 8 9 10 11 12 1 C -0.071668 -0.004263 0.002175 0.000041 -0.000063 0.270660 2 C 0.264602 -0.069924 -0.040839 0.002439 -0.002593 -0.092496 3 H -0.002213 0.000831 0.000005 -0.000023 0.001447 -0.047943 4 H 0.003141 -0.000040 -0.000028 0.000000 0.000021 -0.051096 5 H -0.047596 0.001859 -0.001423 -0.000046 0.000039 -0.001037 6 H -0.049780 -0.000073 0.000124 -0.000059 0.000066 0.003914 7 C 5.257787 0.543313 0.403746 -0.051108 -0.051210 0.001994 8 C 0.543313 5.213208 -0.045096 0.397768 0.398280 -0.000787 9 H 0.403746 -0.045096 0.460177 -0.002687 0.002263 -0.000076 10 H -0.051108 0.397768 -0.002687 0.463659 -0.022115 -0.000007 11 H -0.051210 0.398280 0.002263 -0.022115 0.465375 -0.000089 12 C 0.001994 -0.000787 -0.000076 -0.000007 -0.000089 5.292485 13 C 0.000150 0.000082 0.000000 0.000000 0.000026 0.543247 14 H 0.002482 0.001911 -0.000002 0.000035 0.000120 0.396224 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051675 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054723 13 14 15 16 1 C -0.080310 -0.037759 0.002684 -0.001779 2 C 0.000545 -0.001410 -0.000076 0.000034 3 H 0.000436 -0.000478 -0.000063 0.000082 4 H 0.001763 0.002104 0.000067 0.002424 5 H 0.000799 0.000056 -0.000012 0.000054 6 H -0.000017 0.000018 0.000001 -0.000002 7 C 0.000150 0.002482 0.000001 -0.000001 8 C 0.000082 0.001911 0.000000 0.000000 9 H 0.000000 -0.000002 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000026 0.000120 0.000000 0.000000 12 C 0.543247 0.396224 -0.051675 -0.054723 13 C 5.197638 -0.039351 0.396614 0.399622 14 H -0.039351 0.440918 -0.001927 0.002184 15 H 0.396614 -0.001927 0.467614 -0.021928 16 H 0.399622 0.002184 -0.021928 0.472487 Mulliken charges: 1 1 C -0.468297 2 C -0.447529 3 H 0.223566 4 H 0.221295 5 H 0.226913 6 H 0.227284 7 C -0.203642 8 C -0.437070 9 H 0.221661 10 H 0.212103 11 H 0.208434 12 C -0.208595 13 C -0.421244 14 H 0.234875 15 H 0.208700 16 H 0.201546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023437 2 C 0.006668 7 C 0.018020 8 C -0.016533 12 C 0.026280 13 C -0.010998 Electronic spatial extent (au): = 750.6048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= -0.3783 Z= -0.0425 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7172 YY= -37.6398 ZZ= -40.0151 XY= -0.8768 XZ= 0.6984 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0735 YY= 1.1509 ZZ= -1.2243 XY= -0.8768 XZ= 0.6984 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4396 YYY= -0.5136 ZZZ= 0.6908 XYY= -1.0224 XXY= 1.1157 XXZ= -6.7557 XZZ= -2.3340 YZZ= -0.7210 YYZ= 0.3028 XYZ= -4.2532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0207 YYYY= -195.5588 ZZZZ= -100.8712 XXXY= -13.6514 XXXZ= 6.6400 YYYX= -2.3311 YYYZ= -2.2271 ZZZX= 2.7117 ZZZY= 2.5326 XXYY= -146.2632 XXZZ= -145.7570 YYZZ= -49.1536 XXYZ= -6.1456 YYXZ= -3.9333 ZZXY= 1.4523 N-N= 2.192079665217D+02 E-N=-9.766036394684D+02 KE= 2.312730938188D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|IR511|29-Nov-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.645 666005,-1.3650472826,0.5395477476|C,-4.3781807918,0.0977610826,0.11788 16475|H,-5.2632216977,-1.3773247566,1.4320596758|H,-5.2108229866,-1.85 49978489,-0.2457191277|H,-3.6770024075,0.0942450522,-0.7109803308|H,-5 .3019144755,0.5316291282,-0.2594576883|C,-3.84577362,1.0116355454,1.20 34802382|C,-3.8285418307,0.7825332918,2.4999536277|H,-3.4701815585,1.9 53678632,0.8415283731|H,-3.4477574186,1.5134520781,3.1876545973|H,-4.1 893047122,-0.128772242,2.9359779643|C,-3.3638143751,-2.1276363688,0.77 9309414|C,-3.0190940372,-3.2214250914,0.133073298|H,-2.7038905661,-1.7 152275174,1.5204863964|H,-2.0915585989,-3.7250258553,0.3290638128|H,-3 .6493191888,-3.6609929073,-0.6184742759||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.6896158|RMSD=4.195e-009|RMSF=6.935e-006|Dipole=-0.080444 ,0.1205679,-0.0973268|Quadrupole=-0.6116728,0.0363155,0.5753574,0.3740 512,0.953393,0.2726216|PG=C01 [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 09:29:38 2013.