Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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 3.68151 5.51724 5.76364 C 2.89948 6.30495 5.03838 H 4.76633 5.66873 5.84368 H 3.2841 7.16174 4.46902 H 1.81466 6.15346 4.95834 C 3.43372 4.27722 6.64259 H 3.74592 4.48257 7.64522 H 2.39088 4.03779 6.63571 C 4.23752 3.08627 6.0884 H 4.069 2.22589 6.7018 H 3.92207 2.87796 5.0874 C 5.73788 3.4334 6.09206 C 6.49207 3.36438 5.00371 H 6.13258 3.74275 7.06915 H 7.56207 3.61192 5.00633 H 6.09736 3.05504 4.02663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.0983 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 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) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,6) 134.0791 estimate D2E/DX2 ! ! A3 A(3,1,6) 103.2029 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 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(3,1,2,4) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.9982 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.0013 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -120.0093 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -0.0092 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 119.9907 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 59.9894 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 179.9894 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -60.0106 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 179.7336 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.2664 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 59.7336 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 59.7336 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.7336 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.2664 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.2664 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.7336 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 179.7336 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -124.77 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 55.2313 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 115.23 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -64.7687 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -4.77 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 175.2313 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 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 3.681511 5.517243 5.763641 2 6 0 2.899480 6.304946 5.038377 3 1 0 4.766328 5.668727 5.843678 4 1 0 3.284100 7.161738 4.469024 5 1 0 1.814662 6.153465 4.958343 6 6 0 3.433723 4.277223 6.642590 7 1 0 3.745919 4.482571 7.645219 8 1 0 2.390879 4.037787 6.635713 9 6 0 4.237521 3.086266 6.088398 10 1 0 4.068998 2.225894 6.701799 11 1 0 3.922069 2.877961 5.087399 12 6 0 5.737882 3.433404 6.092059 13 6 0 6.492065 3.364376 5.003714 14 1 0 6.132583 3.742746 7.069147 15 1 0 7.562067 3.611923 5.006329 16 1 0 6.097363 3.055037 4.026625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.640184 2.085756 3.614858 2.996385 7 H 2.148263 3.291372 2.386158 4.180840 3.706877 8 H 2.148263 2.819604 2.988318 3.905311 2.760741 9 C 2.514810 3.640439 2.647382 4.487857 4.068781 10 H 3.444310 4.557785 3.616039 5.473930 4.852574 11 H 2.735138 3.576634 3.012159 4.374944 3.897017 12 C 2.945999 4.172832 2.449955 4.749291 4.906699 13 C 3.620986 4.642717 2.998957 4.999689 5.446023 14 H 3.295594 4.598026 2.660419 5.154028 5.376941 15 H 4.388904 5.384525 3.570399 5.584880 6.284457 16 H 3.862127 4.670332 3.450320 4.997515 5.367483 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.467187 2.470507 1.070000 0.000000 11 H 2.148263 3.024607 2.467188 1.070000 1.747303 12 C 2.514809 2.735137 3.444309 1.540000 2.148263 13 C 3.587849 3.971049 4.465046 2.517311 3.170314 14 H 2.784145 2.564248 3.778262 2.232508 2.587309 15 H 4.490345 4.720674 5.438514 3.535505 4.122769 16 H 3.928357 4.545478 4.638012 2.776850 3.458077 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.616960 1.325916 0.000000 14 H 3.092175 1.098263 2.130353 0.000000 15 H 3.714142 2.130336 1.098267 2.513117 0.000000 16 H 2.426623 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 -1.330911 -0.295261 -0.299204 2 6 0 -2.452264 -0.823702 0.171298 3 1 0 -0.613442 -0.866378 -0.903560 4 1 0 -2.738830 -1.867994 -0.011793 5 1 0 -3.169734 -0.252584 0.775651 6 6 0 -0.682841 1.098757 -0.207997 7 1 0 -0.563681 1.501758 -1.192015 8 1 0 -1.309353 1.746273 0.369156 9 6 0 0.695436 0.980815 0.468790 10 1 0 1.147718 1.948719 0.527971 11 1 0 0.575808 0.582156 1.454519 12 6 0 1.594939 0.043585 -0.358309 13 6 0 2.186115 -1.024039 0.160096 14 1 0 1.707109 0.331138 -1.412308 15 1 0 2.827620 -1.692423 -0.429754 16 1 0 2.073942 -1.311594 1.214093 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1694158 2.0600212 1.7061214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3164283171 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= 8.91D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4723015. 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) = -231.679835291 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0029 ********************************************************************** 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 -- -11.18092 -11.17392 -11.16838 -11.16789 -11.16715 Alpha occ. eigenvalues -- -11.16345 -1.09824 -1.03785 -0.97751 -0.86439 Alpha occ. eigenvalues -- -0.76807 -0.74033 -0.64798 -0.63213 -0.59990 Alpha occ. eigenvalues -- -0.59392 -0.55293 -0.52307 -0.50806 -0.47340 Alpha occ. eigenvalues -- -0.44589 -0.36450 -0.35597 Alpha virt. eigenvalues -- 0.18462 0.19189 0.28305 0.29690 0.30430 Alpha virt. eigenvalues -- 0.31271 0.32632 0.35682 0.35877 0.36955 Alpha virt. eigenvalues -- 0.37586 0.38798 0.43965 0.49015 0.51230 Alpha virt. eigenvalues -- 0.59556 0.60844 0.85758 0.89713 0.93848 Alpha virt. eigenvalues -- 0.94715 0.96733 1.01456 1.02434 1.03736 Alpha virt. eigenvalues -- 1.08162 1.09753 1.11467 1.12150 1.14424 Alpha virt. eigenvalues -- 1.17997 1.18944 1.28490 1.30881 1.33872 Alpha virt. eigenvalues -- 1.35074 1.37610 1.39622 1.41051 1.42514 Alpha virt. eigenvalues -- 1.45047 1.51789 1.56430 1.66420 1.70138 Alpha virt. eigenvalues -- 1.70706 1.74867 1.99543 2.12608 2.32244 Alpha virt. eigenvalues -- 2.50405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260623 0.568593 0.387093 -0.048773 -0.052674 0.260357 2 C 0.568593 5.168550 -0.035935 0.394621 0.393218 -0.047455 3 H 0.387093 -0.035935 0.476278 -0.002492 0.002180 -0.064825 4 H -0.048773 0.394621 -0.002492 0.468390 -0.023617 0.001902 5 H -0.052674 0.393218 0.002180 -0.023617 0.482275 -0.001731 6 C 0.260357 -0.047455 -0.064825 0.001902 -0.001731 5.483051 7 H -0.045904 0.000060 -0.000075 -0.000045 0.000024 0.388321 8 H -0.049250 0.001375 0.003292 -0.000022 0.001723 0.387778 9 C -0.096654 -0.000266 -0.003002 -0.000055 -0.000025 0.248390 10 H 0.004177 -0.000001 -0.000004 0.000000 -0.000001 -0.045406 11 H 0.000291 0.000618 0.000407 -0.000009 0.000029 -0.042105 12 C -0.007852 0.000065 0.004627 0.000003 -0.000003 -0.092840 13 C -0.001087 0.000064 0.000690 0.000004 -0.000001 0.001320 14 H 0.000094 -0.000001 -0.000044 0.000000 0.000000 0.000054 15 H 0.000002 0.000001 0.000095 0.000000 0.000000 -0.000080 16 H 0.000045 0.000004 0.000039 0.000000 0.000000 0.000043 7 8 9 10 11 12 1 C -0.045904 -0.049250 -0.096654 0.004177 0.000291 -0.007852 2 C 0.000060 0.001375 -0.000266 -0.000001 0.000618 0.000065 3 H -0.000075 0.003292 -0.003002 -0.000004 0.000407 0.004627 4 H -0.000045 -0.000022 -0.000055 0.000000 -0.000009 0.000003 5 H 0.000024 0.001723 -0.000025 -0.000001 0.000029 -0.000003 6 C 0.388321 0.387778 0.248390 -0.045406 -0.042105 -0.092840 7 H 0.499069 -0.021052 -0.049449 -0.000789 0.003199 -0.001368 8 H -0.021052 0.493947 -0.038855 -0.001895 -0.001299 0.003869 9 C -0.049449 -0.038855 5.451175 0.388455 0.388434 0.276648 10 H -0.000789 -0.001895 0.388455 0.491403 -0.020252 -0.046121 11 H 0.003199 -0.001299 0.388434 -0.020252 0.481219 -0.047592 12 C -0.001368 0.003869 0.276648 -0.046121 -0.047592 5.302085 13 C 0.000100 -0.000065 -0.079654 0.000572 0.002186 0.542430 14 H 0.002184 -0.000038 -0.040511 0.000148 0.002037 0.393016 15 H 0.000001 0.000001 0.002532 -0.000056 0.000047 -0.048711 16 H 0.000003 -0.000001 -0.002378 0.000102 0.002100 -0.051299 13 14 15 16 1 C -0.001087 0.000094 0.000002 0.000045 2 C 0.000064 -0.000001 0.000001 0.000004 3 H 0.000690 -0.000044 0.000095 0.000039 4 H 0.000004 0.000000 0.000000 0.000000 5 H -0.000001 0.000000 0.000000 0.000000 6 C 0.001320 0.000054 -0.000080 0.000043 7 H 0.000100 0.002184 0.000001 0.000003 8 H -0.000065 -0.000038 0.000001 -0.000001 9 C -0.079654 -0.040511 0.002532 -0.002378 10 H 0.000572 0.000148 -0.000056 0.000102 11 H 0.002186 0.002037 0.000047 0.002100 12 C 0.542430 0.393016 -0.048711 -0.051299 13 C 5.187005 -0.034566 0.390903 0.397204 14 H -0.034566 0.458538 -0.001825 0.001877 15 H 0.390903 -0.001825 0.474733 -0.022872 16 H 0.397204 0.001877 -0.022872 0.468129 Mulliken charges: 1 1 C -0.179081 2 C -0.443509 3 H 0.231675 4 H 0.210093 5 H 0.198601 6 C -0.476775 7 H 0.225722 8 H 0.220492 9 C -0.444784 10 H 0.229668 11 H 0.230690 12 C -0.226956 13 C -0.407105 14 H 0.219038 15 H 0.205230 16 H 0.207002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052594 2 C -0.034816 6 C -0.030561 9 C 0.015574 12 C -0.007918 13 C 0.005127 Electronic spatial extent (au): = 757.4258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2685 Y= 0.3840 Z= -0.0209 Tot= 0.4690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6082 YY= -37.7617 ZZ= -38.5742 XY= -0.7289 XZ= -1.8335 YZ= -0.1096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6268 YY= 1.2197 ZZ= 0.4071 XY= -0.7289 XZ= -1.8335 YZ= -0.1096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1392 YYY= -0.0390 ZZZ= -0.0197 XYY= 0.5704 XXY= -6.1278 XXZ= 3.5143 XZZ= 4.3209 YZZ= 1.0356 YYZ= -0.2122 XYZ= -1.3571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.2758 YYYY= -238.5105 ZZZZ= -91.0010 XXXY= -7.4833 XXXZ= -24.8971 YYYX= 3.5353 YYYZ= 1.9632 ZZZX= -2.2399 ZZZY= -3.0732 XXYY= -143.5804 XXZZ= -136.0539 YYZZ= -56.0120 XXYZ= 1.4837 YYXZ= 0.4158 ZZXY= -4.2878 N-N= 2.173164283171D+02 E-N=-9.726012462643D+02 KE= 2.310203922754D+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 0.029388237 -0.000884501 0.013217092 2 6 -0.008154388 -0.005234794 0.002048395 3 1 -0.015666680 0.014646391 -0.014000843 4 1 -0.002476264 -0.015066128 0.010341520 5 1 0.015734633 0.000202139 0.002766836 6 6 -0.019644902 0.012733146 -0.027911962 7 1 0.002168306 0.004145097 0.009812830 8 1 -0.010951492 -0.004216627 0.004621110 9 6 0.022273900 0.017135983 0.003204599 10 1 -0.001944110 -0.009391474 0.005999873 11 1 -0.002736607 -0.003447280 -0.008006985 12 6 -0.003271559 -0.009083730 -0.004003251 13 6 0.010086583 0.001474995 -0.001389601 14 1 -0.001359842 -0.004355579 -0.015482251 15 1 -0.016553252 -0.003345818 0.002288328 16 1 0.003107435 0.004688180 0.016494310 ------------------------------------------------------------------- Cartesian Forces: Max 0.029388237 RMS 0.011249249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037302729 RMS 0.009580601 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01572 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.28451338D-02 EMin= 2.36824125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15131324 RMS(Int)= 0.00687167 Iteration 2 RMS(Cart)= 0.01047495 RMS(Int)= 0.00026799 Iteration 3 RMS(Cart)= 0.00004313 RMS(Int)= 0.00026556 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.02324 0.00000 -0.03703 -0.03703 2.46859 R2 2.07542 -0.01448 0.00000 -0.04003 -0.04003 2.03539 R3 2.91018 -0.01028 0.00000 -0.03336 -0.03336 2.87682 R4 2.07542 -0.01798 0.00000 -0.04973 -0.04973 2.02569 R5 2.07542 -0.01577 0.00000 -0.04362 -0.04362 2.03180 R6 2.02201 0.01062 0.00000 0.02688 0.02688 2.04889 R7 2.02201 0.01159 0.00000 0.02932 0.02932 2.05133 R8 2.91018 0.01023 0.00000 0.03320 0.03320 2.94337 R9 2.02201 0.01130 0.00000 0.02859 0.02859 2.05060 R10 2.02201 0.00897 0.00000 0.02270 0.02270 2.04470 R11 2.91018 -0.01018 0.00000 -0.03306 -0.03306 2.87712 R12 2.50562 -0.01633 0.00000 -0.02602 -0.02602 2.47959 R13 2.07542 -0.01549 0.00000 -0.04284 -0.04284 2.03258 R14 2.07542 -0.01688 0.00000 -0.04667 -0.04667 2.02875 R15 2.07542 -0.01711 0.00000 -0.04732 -0.04732 2.02809 A1 2.14183 -0.00655 0.00000 -0.05658 -0.05660 2.08524 A2 2.34012 -0.03076 0.00000 -0.12665 -0.12666 2.21346 A3 1.80123 0.03730 0.00000 0.18323 0.18322 1.98445 A4 2.14180 -0.00387 0.00000 -0.02117 -0.02117 2.12063 A5 2.14183 -0.00072 0.00000 -0.00391 -0.00392 2.13792 A6 1.99956 0.00459 0.00000 0.02508 0.02508 2.02463 A7 1.91063 -0.00399 0.00000 -0.01989 -0.02001 1.89062 A8 1.91063 -0.00086 0.00000 0.00782 0.00757 1.91820 A9 1.91063 0.00903 0.00000 0.04350 0.04329 1.95392 A10 1.91063 -0.00030 0.00000 -0.02196 -0.02206 1.88857 A11 1.91063 -0.00091 0.00000 -0.00049 -0.00040 1.91023 A12 1.91063 -0.00297 0.00000 -0.00898 -0.00944 1.90119 A13 1.91063 -0.00411 0.00000 -0.02140 -0.02088 1.88975 A14 1.91063 -0.00327 0.00000 -0.00141 -0.00245 1.90818 A15 1.91063 0.01513 0.00000 0.06852 0.06818 1.97881 A16 1.91063 0.00128 0.00000 -0.01511 -0.01543 1.89521 A17 1.91063 -0.00590 0.00000 -0.03300 -0.03263 1.87800 A18 1.91063 -0.00313 0.00000 0.00240 0.00133 1.91196 A19 2.14180 0.00799 0.00000 0.03292 0.03291 2.17470 A20 1.99956 0.00068 0.00000 0.00910 0.00909 2.00865 A21 2.14183 -0.00867 0.00000 -0.04202 -0.04203 2.09980 A22 2.14180 -0.00101 0.00000 -0.00553 -0.00554 2.13626 A23 2.14183 -0.00291 0.00000 -0.01589 -0.01590 2.12594 A24 1.99956 0.00392 0.00000 0.02143 0.02143 2.02098 D1 0.00000 0.00009 0.00000 0.00012 0.00040 0.00040 D2 -3.14159 -0.00013 0.00000 -0.00391 -0.00362 3.13797 D3 3.14156 0.00051 0.00000 0.01107 0.01079 -3.13084 D4 -0.00002 0.00030 0.00000 0.00705 0.00676 0.00674 D5 -2.09456 0.00156 0.00000 0.01016 0.00985 -2.08471 D6 -0.00016 -0.00178 0.00000 -0.02413 -0.02448 -0.02464 D7 2.09423 -0.00041 0.00000 -0.00370 -0.00364 2.09059 D8 1.04701 0.00192 0.00000 0.01962 0.01972 1.06673 D9 3.14141 -0.00141 0.00000 -0.01466 -0.01461 3.12679 D10 -1.04738 -0.00005 0.00000 0.00576 0.00623 -1.04116 D11 3.13694 0.00095 0.00000 0.03635 0.03632 -3.10992 D12 -1.05185 -0.00200 0.00000 0.00388 0.00381 -1.04804 D13 1.04255 0.00143 0.00000 0.04791 0.04819 1.09073 D14 1.04255 0.00086 0.00000 0.03437 0.03424 1.07679 D15 3.13694 -0.00209 0.00000 0.00190 0.00173 3.13867 D16 -1.05185 0.00134 0.00000 0.04593 0.04611 -1.00574 D17 -1.05185 0.00361 0.00000 0.06707 0.06696 -0.98489 D18 1.04255 0.00066 0.00000 0.03459 0.03444 1.07699 D19 3.13694 0.00408 0.00000 0.07862 0.07882 -3.06742 D20 -2.17765 -0.00091 0.00000 -0.01316 -0.01364 -2.19129 D21 0.96397 -0.00059 0.00000 -0.00468 -0.00506 0.95891 D22 2.01114 -0.00152 0.00000 -0.00871 -0.00850 2.00265 D23 -1.13043 -0.00120 0.00000 -0.00023 0.00009 -1.13034 D24 -0.08325 0.00244 0.00000 0.02854 0.02865 -0.05461 D25 3.05836 0.00276 0.00000 0.03701 0.03723 3.09559 D26 -3.14157 0.00020 0.00000 0.00514 0.00507 -3.13651 D27 0.00003 0.00041 0.00000 0.00903 0.00896 0.00898 D28 0.00000 -0.00014 0.00000 -0.00401 -0.00394 -0.00394 D29 -3.14159 0.00007 0.00000 -0.00013 -0.00005 3.14155 Item Value Threshold Converged? Maximum Force 0.037303 0.000450 NO RMS Force 0.009581 0.000300 NO Maximum Displacement 0.495395 0.001800 NO RMS Displacement 0.147446 0.001200 NO Predicted change in Energy=-1.269226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.690205 5.615741 5.756167 2 6 0 2.788397 6.302561 5.106940 3 1 0 4.719706 5.930878 5.725898 4 1 0 3.048616 7.175621 4.542025 5 1 0 1.748323 6.030108 5.101238 6 6 0 3.459511 4.357207 6.581035 7 1 0 3.760538 4.559390 7.602824 8 1 0 2.403839 4.104410 6.582168 9 6 0 4.268828 3.144850 6.032211 10 1 0 4.036604 2.277091 6.640958 11 1 0 3.964872 2.942903 5.013597 12 6 0 5.776293 3.352340 6.082354 13 6 0 6.579326 3.234747 5.051318 14 1 0 6.170024 3.604002 7.051140 15 1 0 7.639586 3.384845 5.127932 16 1 0 6.212483 2.984612 4.074250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306321 0.000000 3 H 1.077080 2.061846 0.000000 4 H 2.078221 1.071951 2.396556 0.000000 5 H 2.090822 1.075182 3.037954 1.820902 0.000000 6 C 1.522345 2.531354 2.189930 3.502836 2.813639 7 H 2.128606 3.195800 2.514723 4.089008 3.531282 8 H 2.149682 2.675079 3.071225 3.743028 2.516181 9 C 2.552706 3.608177 2.838851 4.467291 3.942635 10 H 3.471229 4.485046 3.828071 5.420078 4.657479 11 H 2.787636 3.560914 3.163091 4.356353 3.801527 12 C 3.095343 4.310773 2.809324 4.942704 4.935340 13 C 3.809589 4.877061 3.344005 5.315617 5.581678 14 H 3.445803 4.743157 3.045332 5.366126 5.407361 15 H 4.579212 5.661055 3.919891 5.982497 6.457949 16 H 4.014171 4.878483 3.692805 5.271947 5.500770 6 7 8 9 10 6 C 0.000000 7 H 1.084226 0.000000 8 H 1.085518 1.757662 0.000000 9 C 1.557566 2.173961 2.168269 0.000000 10 H 2.159516 2.492045 2.451218 1.085129 0.000000 11 H 2.170832 3.059228 2.499267 1.082011 1.759760 12 C 2.574087 2.798583 3.491256 1.522504 2.120075 13 C 3.651465 4.026217 4.531501 2.511699 3.147935 14 H 2.852227 2.650046 3.828119 2.205354 2.545667 15 H 4.531007 4.748858 5.481388 3.498189 4.061754 16 H 3.968230 4.576329 4.695675 2.763527 3.438463 11 12 13 14 15 11 H 0.000000 12 C 2.142692 0.000000 13 C 2.630963 1.312145 0.000000 14 H 3.074302 1.075595 2.074407 0.000000 15 H 3.702960 2.093761 1.073569 2.430302 0.000000 16 H 2.436364 2.087574 1.073221 3.040941 1.818531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392453 -0.371937 -0.329926 2 6 0 -2.529015 -0.737047 0.200543 3 1 0 -0.822601 -1.083350 -0.903738 4 1 0 -2.910192 -1.731509 0.078776 5 1 0 -3.135151 -0.068125 0.784632 6 6 0 -0.733912 0.996501 -0.223923 7 1 0 -0.630892 1.403578 -1.223534 8 1 0 -1.364658 1.666582 0.351837 9 6 0 0.667685 0.917466 0.450831 10 1 0 1.066875 1.923774 0.524971 11 1 0 0.562327 0.513801 1.449181 12 6 0 1.669514 0.081381 -0.333592 13 6 0 2.344051 -0.930171 0.159852 14 1 0 1.809582 0.379431 -1.357531 15 1 0 3.046290 -1.493404 -0.425109 16 1 0 2.223201 -1.247936 1.177802 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9252348 1.8920446 1.6337742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7333246304 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.008839 -0.001124 -0.006970 Ang= 1.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722844. 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) = -231.691576716 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.014400970 -0.011933407 0.009254150 2 6 -0.011200339 0.003412890 -0.005050608 3 1 -0.000782262 0.000428984 -0.000916766 4 1 0.000111872 0.001226219 -0.000418272 5 1 0.000154805 -0.000456523 0.000333720 6 6 -0.000240769 0.005658495 -0.008189825 7 1 0.000264088 -0.001842497 0.002062501 8 1 0.000863760 0.000330259 0.000888913 9 6 0.006511024 0.002735980 0.002249747 10 1 -0.002590747 -0.001234670 -0.000322167 11 1 -0.001140814 -0.000649138 -0.000389053 12 6 -0.010511871 0.002192916 0.003481415 13 6 0.003872565 0.000434492 -0.004222004 14 1 0.001155855 0.000068941 0.000855547 15 1 -0.000047681 -0.000350654 0.001264160 16 1 -0.000820456 -0.000022289 -0.000881459 ------------------------------------------------------------------- Cartesian Forces: Max 0.014400970 RMS 0.004427808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012299144 RMS 0.002592245 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= -1.17D-02 DEPred=-1.27D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9663D-01 Trust test= 9.25D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01436 0.01440 Eigenvalues --- 0.03068 0.03069 0.03069 0.03070 0.03957 Eigenvalues --- 0.04060 0.05328 0.05350 0.09088 0.09300 Eigenvalues --- 0.12682 0.12825 0.15540 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16194 0.19715 0.21995 Eigenvalues --- 0.22002 0.23340 0.27835 0.28519 0.29038 Eigenvalues --- 0.33822 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.35225 0.37036 0.37230 0.37230 0.37478 Eigenvalues --- 0.60447 0.65400 RFO step: Lambda=-1.94894343D-03 EMin= 2.36638353D-03 Quartic linear search produced a step of 0.04162. Iteration 1 RMS(Cart)= 0.07646083 RMS(Int)= 0.00270631 Iteration 2 RMS(Cart)= 0.00378232 RMS(Int)= 0.00004726 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00004709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46859 0.01230 -0.00154 0.02041 0.01886 2.48745 R2 2.03539 -0.00060 -0.00167 -0.00249 -0.00415 2.03123 R3 2.87682 -0.00738 -0.00139 -0.02725 -0.02864 2.84818 R4 2.02569 0.00125 -0.00207 0.00297 0.00090 2.02659 R5 2.03180 -0.00004 -0.00182 -0.00084 -0.00265 2.02915 R6 2.04889 0.00167 0.00112 0.00510 0.00622 2.05511 R7 2.05133 -0.00092 0.00122 -0.00205 -0.00083 2.05050 R8 2.94337 -0.00505 0.00138 -0.01771 -0.01633 2.92705 R9 2.05060 0.00136 0.00119 0.00426 0.00545 2.05605 R10 2.04470 0.00081 0.00094 0.00263 0.00357 2.04827 R11 2.87712 -0.00596 -0.00138 -0.02209 -0.02346 2.85365 R12 2.47959 0.00485 -0.00108 0.00785 0.00676 2.48636 R13 2.03258 0.00121 -0.00178 0.00297 0.00119 2.03377 R14 2.02875 -0.00001 -0.00194 -0.00080 -0.00274 2.02601 R15 2.02809 0.00109 -0.00197 0.00253 0.00056 2.02865 A1 2.08524 0.00264 -0.00236 0.00968 0.00732 2.09256 A2 2.21346 -0.00744 -0.00527 -0.03681 -0.04209 2.17137 A3 1.98445 0.00480 0.00763 0.02709 0.03471 2.01916 A4 2.12063 0.00059 -0.00088 0.00350 0.00261 2.12324 A5 2.13792 -0.00089 -0.00016 -0.00576 -0.00593 2.13198 A6 2.02463 0.00030 0.00104 0.00229 0.00332 2.02796 A7 1.89062 0.00252 -0.00083 0.02332 0.02249 1.91311 A8 1.91820 0.00006 0.00032 -0.00120 -0.00091 1.91730 A9 1.95392 -0.00189 0.00180 -0.00699 -0.00519 1.94873 A10 1.88857 -0.00064 -0.00092 -0.00692 -0.00790 1.88067 A11 1.91023 -0.00114 -0.00002 -0.01091 -0.01091 1.89931 A12 1.90119 0.00110 -0.00039 0.00259 0.00216 1.90336 A13 1.88975 0.00083 -0.00087 0.00251 0.00178 1.89153 A14 1.90818 0.00085 -0.00010 -0.00455 -0.00467 1.90352 A15 1.97881 -0.00527 0.00284 -0.02277 -0.01991 1.95891 A16 1.89521 -0.00134 -0.00064 -0.00913 -0.00992 1.88529 A17 1.87800 0.00280 -0.00136 0.02352 0.02216 1.90016 A18 1.91196 0.00223 0.00006 0.01093 0.01080 1.92276 A19 2.17470 0.00068 0.00137 0.00369 0.00506 2.17976 A20 2.00865 0.00041 0.00038 0.00331 0.00368 2.01232 A21 2.09980 -0.00109 -0.00175 -0.00704 -0.00880 2.09101 A22 2.13626 -0.00128 -0.00023 -0.00828 -0.00852 2.12774 A23 2.12594 0.00019 -0.00066 0.00096 0.00029 2.12623 A24 2.02098 0.00109 0.00089 0.00734 0.00822 2.02921 D1 0.00040 -0.00033 0.00002 -0.01180 -0.01175 -0.01135 D2 3.13797 -0.00005 -0.00015 -0.00275 -0.00287 3.13510 D3 -3.13084 -0.00025 0.00045 -0.00695 -0.00654 -3.13737 D4 0.00674 0.00003 0.00028 0.00210 0.00234 0.00908 D5 -2.08471 -0.00052 0.00041 0.01335 0.01372 -2.07099 D6 -0.02464 0.00022 -0.00102 0.01800 0.01696 -0.00769 D7 2.09059 0.00040 -0.00015 0.01578 0.01563 2.10622 D8 1.06673 -0.00044 0.00082 0.01803 0.01885 1.08558 D9 3.12679 0.00030 -0.00061 0.02267 0.02209 -3.13430 D10 -1.04116 0.00048 0.00026 0.02046 0.02076 -1.02040 D11 -3.10992 0.00129 0.00151 0.07868 0.08020 -3.02972 D12 -1.04804 0.00064 0.00016 0.06662 0.06674 -0.98130 D13 1.09073 0.00049 0.00201 0.06163 0.06367 1.15441 D14 1.07679 0.00010 0.00143 0.06123 0.06266 1.13946 D15 3.13867 -0.00055 0.00007 0.04916 0.04920 -3.09531 D16 -1.00574 -0.00070 0.00192 0.04417 0.04614 -0.95960 D17 -0.98489 0.00090 0.00279 0.07438 0.07716 -0.90773 D18 1.07699 0.00024 0.00143 0.06231 0.06370 1.14069 D19 -3.06742 0.00009 0.00328 0.05732 0.06063 -3.00679 D20 -2.19129 0.00049 -0.00057 0.08147 0.08085 -2.11043 D21 0.95891 0.00059 -0.00021 0.08716 0.08693 1.04584 D22 2.00265 0.00078 -0.00035 0.07631 0.07606 2.07871 D23 -1.13034 0.00088 0.00000 0.08200 0.08213 -1.04821 D24 -0.05461 -0.00043 0.00119 0.06783 0.06893 0.01432 D25 3.09559 -0.00034 0.00155 0.07352 0.07500 -3.11260 D26 -3.13651 0.00055 0.00021 0.01913 0.01933 -3.11718 D27 0.00898 0.00027 0.00037 0.01004 0.01039 0.01938 D28 -0.00394 0.00046 -0.00016 0.01321 0.01306 0.00912 D29 3.14155 0.00018 0.00000 0.00411 0.00413 -3.13751 Item Value Threshold Converged? Maximum Force 0.012299 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.277199 0.001800 NO RMS Displacement 0.076853 0.001200 NO Predicted change in Energy=-1.062828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.726798 5.601311 5.713502 2 6 0 2.771454 6.273484 5.106744 3 1 0 4.751283 5.906351 5.600585 4 1 0 2.984770 7.133829 4.503088 5 1 0 1.737113 5.997331 5.189679 6 6 0 3.498582 4.382865 6.570785 7 1 0 3.836929 4.581567 7.585049 8 1 0 2.438346 4.156101 6.614111 9 6 0 4.257720 3.148616 6.023505 10 1 0 3.967378 2.279476 6.610081 11 1 0 3.957870 2.975336 4.996421 12 6 0 5.756172 3.315963 6.107199 13 6 0 6.576643 3.274734 5.079456 14 1 0 6.147601 3.465190 7.098548 15 1 0 7.637344 3.377851 5.196586 16 1 0 6.221148 3.131300 4.076718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316304 0.000000 3 H 1.074881 2.073256 0.000000 4 H 2.089095 1.072426 2.414905 0.000000 5 H 2.095249 1.073778 3.043409 1.821999 0.000000 6 C 1.507192 2.499315 2.198080 3.479537 2.759842 7 H 2.134173 3.184308 2.555229 4.091295 3.485888 8 H 2.135377 2.620387 3.072505 3.690781 2.431227 9 C 2.528575 3.579698 2.833296 4.451290 3.894085 10 H 3.449104 4.431970 3.845492 5.382348 4.562244 11 H 2.731912 3.506784 3.096024 4.299228 3.755205 12 C 3.081586 4.319304 2.824282 4.982964 4.917765 13 C 3.733174 4.844865 3.244830 5.303429 5.553893 14 H 3.513069 4.822050 3.186356 5.495345 5.432119 15 H 4.528062 5.663007 3.858221 6.019530 6.455574 16 H 3.873216 4.778563 3.490499 5.164898 5.436855 6 7 8 9 10 6 C 0.000000 7 H 1.087517 0.000000 8 H 1.085080 1.754929 0.000000 9 C 1.548927 2.160749 2.161934 0.000000 10 H 2.155356 2.503439 2.420676 1.088013 0.000000 11 H 2.161182 3.048870 2.513977 1.083900 1.757330 12 C 2.539665 2.733000 3.459878 1.510089 2.127669 13 C 3.595341 3.935968 4.500830 2.506898 3.184590 14 H 2.852711 2.611932 3.804025 2.197177 2.529404 15 H 4.475245 4.647240 5.444687 3.486861 4.083263 16 H 3.898609 4.482875 4.668851 2.765019 3.496142 11 12 13 14 15 11 H 0.000000 12 C 2.140968 0.000000 13 C 2.637140 1.315723 0.000000 14 H 3.074706 1.076224 2.072940 0.000000 15 H 3.706833 2.090898 1.072119 2.417523 0.000000 16 H 2.447980 2.091210 1.073515 3.041110 1.822225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357127 -0.398797 -0.324925 2 6 0 -2.532307 -0.696527 0.187876 3 1 0 -0.783638 -1.157236 -0.826173 4 1 0 -2.946038 -1.682986 0.111580 5 1 0 -3.132774 0.030899 0.700993 6 6 0 -0.715223 0.962791 -0.249668 7 1 0 -0.567185 1.352593 -1.254075 8 1 0 -1.368409 1.649428 0.278800 9 6 0 0.653893 0.910085 0.472769 10 1 0 1.014719 1.928769 0.598709 11 1 0 0.518098 0.478317 1.457643 12 6 0 1.680238 0.120980 -0.304596 13 6 0 2.305900 -0.946429 0.142968 14 1 0 1.900279 0.496670 -1.288820 15 1 0 3.043684 -1.458180 -0.442886 16 1 0 2.109021 -1.350891 1.117690 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0518816 1.9199861 1.6571416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6925226906 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002066 0.004162 0.001962 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722999. 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) = -231.692577088 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.001356755 0.000580432 -0.000246796 2 6 0.000929160 0.000405927 0.000108657 3 1 0.000147419 -0.000017554 0.000080458 4 1 0.000089771 0.000575530 -0.000742535 5 1 -0.000584131 -0.000439726 0.000304724 6 6 -0.000317554 0.000446726 0.000410190 7 1 -0.000289274 -0.000330872 -0.000060472 8 1 0.000436985 0.000708766 0.000464599 9 6 0.000754892 -0.001023780 0.000051693 10 1 0.000222589 0.000348130 -0.000732823 11 1 0.000099307 -0.000433010 0.000221082 12 6 -0.001298925 -0.001447324 0.000020639 13 6 0.000141610 0.000323841 -0.000203578 14 1 0.000427829 0.000005466 0.000683206 15 1 0.000956851 0.000769075 0.000210538 16 1 -0.000359773 -0.000471625 -0.000569580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447324 RMS 0.000573742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112783 RMS 0.000493745 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.00D-03 DEPred=-1.06D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.7104D-01 Trust test= 9.41D-01 RLast= 2.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00244 0.01421 0.01438 Eigenvalues --- 0.03069 0.03069 0.03069 0.03150 0.04044 Eigenvalues --- 0.04090 0.05265 0.05360 0.09042 0.09254 Eigenvalues --- 0.12264 0.12718 0.15212 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16350 0.19994 0.21985 Eigenvalues --- 0.22235 0.23230 0.27693 0.28534 0.30968 Eigenvalues --- 0.33805 0.33875 0.33875 0.33875 0.33934 Eigenvalues --- 0.35200 0.37114 0.37230 0.37275 0.37536 Eigenvalues --- 0.60554 0.64437 RFO step: Lambda=-1.83333578D-04 EMin= 2.36497809D-03 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.03687763 RMS(Int)= 0.00061613 Iteration 2 RMS(Cart)= 0.00109402 RMS(Int)= 0.00002324 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00011 0.00003 0.00115 0.00117 2.48863 R2 2.03123 0.00013 -0.00001 0.00043 0.00043 2.03166 R3 2.84818 0.00106 -0.00004 0.00271 0.00267 2.85085 R4 2.02659 0.00090 0.00000 0.00293 0.00293 2.02952 R5 2.02915 0.00070 0.00000 0.00218 0.00217 2.03132 R6 2.05511 -0.00021 0.00001 -0.00046 -0.00045 2.05466 R7 2.05050 -0.00056 0.00000 -0.00167 -0.00167 2.04883 R8 2.92705 0.00211 -0.00002 0.00647 0.00645 2.93350 R9 2.05605 -0.00073 0.00001 -0.00189 -0.00188 2.05417 R10 2.04827 -0.00017 0.00001 -0.00043 -0.00043 2.04785 R11 2.85365 -0.00021 -0.00003 -0.00148 -0.00151 2.85214 R12 2.48636 0.00088 0.00001 0.00186 0.00187 2.48822 R13 2.03377 0.00079 0.00000 0.00257 0.00257 2.03634 R14 2.02601 0.00104 0.00000 0.00319 0.00319 2.02920 R15 2.02865 0.00071 0.00000 0.00237 0.00237 2.03102 A1 2.09256 -0.00023 0.00001 -0.00036 -0.00035 2.09221 A2 2.17137 0.00067 -0.00006 0.00199 0.00193 2.17330 A3 2.01916 -0.00044 0.00005 -0.00169 -0.00165 2.01751 A4 2.12324 0.00041 0.00000 0.00272 0.00272 2.12596 A5 2.13198 -0.00058 -0.00001 -0.00377 -0.00379 2.12819 A6 2.02796 0.00017 0.00000 0.00107 0.00107 2.02903 A7 1.91311 0.00018 0.00003 0.00311 0.00314 1.91625 A8 1.91730 -0.00061 0.00000 -0.00374 -0.00375 1.91354 A9 1.94873 0.00058 -0.00001 0.00342 0.00340 1.95214 A10 1.88067 -0.00020 -0.00001 -0.00533 -0.00534 1.87533 A11 1.89931 -0.00044 -0.00002 -0.00283 -0.00284 1.89647 A12 1.90336 0.00047 0.00000 0.00507 0.00508 1.90844 A13 1.89153 0.00043 0.00000 0.00324 0.00324 1.89478 A14 1.90352 0.00029 -0.00001 0.00242 0.00241 1.90593 A15 1.95891 -0.00054 -0.00003 -0.00288 -0.00290 1.95601 A16 1.88529 -0.00032 -0.00001 -0.00402 -0.00404 1.88125 A17 1.90016 -0.00003 0.00003 -0.00026 -0.00022 1.89994 A18 1.92276 0.00017 0.00002 0.00143 0.00145 1.92421 A19 2.17976 0.00046 0.00001 0.00214 0.00204 2.18181 A20 2.01232 -0.00008 0.00001 0.00011 0.00000 2.01233 A21 2.09101 -0.00037 -0.00001 -0.00191 -0.00203 2.08898 A22 2.12774 -0.00012 -0.00001 -0.00101 -0.00103 2.12671 A23 2.12623 -0.00011 0.00000 -0.00059 -0.00059 2.12563 A24 2.02921 0.00023 0.00001 0.00163 0.00163 2.03084 D1 -0.01135 0.00020 -0.00002 0.00446 0.00444 -0.00691 D2 3.13510 0.00000 0.00000 -0.00147 -0.00148 3.13363 D3 -3.13737 0.00026 -0.00001 0.00955 0.00954 -3.12783 D4 0.00908 0.00007 0.00000 0.00362 0.00363 0.01271 D5 -2.07099 0.00012 0.00002 0.00358 0.00360 -2.06739 D6 -0.00769 -0.00038 0.00002 -0.00330 -0.00327 -0.01096 D7 2.10622 0.00018 0.00002 0.00282 0.00283 2.10905 D8 1.08558 0.00019 0.00003 0.00847 0.00850 1.09408 D9 -3.13430 -0.00031 0.00003 0.00159 0.00163 -3.13267 D10 -1.02040 0.00025 0.00003 0.00771 0.00773 -1.01267 D11 -3.02972 0.00017 0.00012 0.04013 0.04024 -2.98948 D12 -0.98130 0.00019 0.00010 0.03849 0.03858 -0.94272 D13 1.15441 0.00025 0.00009 0.04008 0.04017 1.19457 D14 1.13946 -0.00012 0.00009 0.03595 0.03604 1.17550 D15 -3.09531 -0.00011 0.00007 0.03431 0.03438 -3.06093 D16 -0.95960 -0.00005 0.00007 0.03590 0.03597 -0.92363 D17 -0.90773 0.00010 0.00011 0.04109 0.04120 -0.86653 D18 1.14069 0.00012 0.00009 0.03944 0.03954 1.18023 D19 -3.00679 0.00018 0.00009 0.04104 0.04113 -2.96566 D20 -2.11043 0.00034 0.00012 0.06101 0.06114 -2.04929 D21 1.04584 -0.00007 0.00013 0.03343 0.03355 1.07939 D22 2.07871 0.00015 0.00011 0.05894 0.05906 2.13776 D23 -1.04821 -0.00026 0.00012 0.03136 0.03147 -1.01674 D24 0.01432 0.00046 0.00010 0.06315 0.06325 0.07757 D25 -3.11260 0.00005 0.00011 0.03557 0.03567 -3.07693 D26 -3.11718 -0.00078 0.00003 -0.03181 -0.03177 3.13424 D27 0.01938 -0.00054 0.00001 -0.02434 -0.02431 -0.00494 D28 0.00912 -0.00035 0.00002 -0.00305 -0.00304 0.00608 D29 -3.13751 -0.00011 0.00001 0.00442 0.00441 -3.13310 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.153951 0.001800 NO RMS Displacement 0.037145 0.001200 NO Predicted change in Energy=-9.452543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727607 5.599123 5.691871 2 6 0 2.762009 6.273290 5.102455 3 1 0 4.751746 5.891258 5.544732 4 1 0 2.964796 7.121291 4.475402 5 1 0 1.727616 6.005868 5.220704 6 6 0 3.514197 4.390989 6.569799 7 1 0 3.877236 4.596715 7.573818 8 1 0 2.453813 4.177839 6.644840 9 6 0 4.252512 3.140509 6.021206 10 1 0 3.941139 2.273768 6.598627 11 1 0 3.957624 2.975673 4.991537 12 6 0 5.752234 3.278929 6.119300 13 6 0 6.578227 3.292790 5.093984 14 1 0 6.140590 3.383723 7.118995 15 1 0 7.638864 3.400829 5.222175 16 1 0 6.226942 3.198713 4.082612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316925 0.000000 3 H 1.075107 2.073791 0.000000 4 H 2.092527 1.073975 2.418602 0.000000 5 H 2.094613 1.074927 3.043599 1.824899 0.000000 6 C 1.508605 2.502388 2.198431 3.484664 2.760392 7 H 2.137508 3.187833 2.560821 4.099538 3.484786 8 H 2.133249 2.620087 3.070268 3.692083 2.428419 9 C 2.535501 3.588874 2.835998 4.460307 3.902075 10 H 3.453374 4.430018 3.854091 5.381432 4.552684 11 H 2.725044 3.509427 3.072018 4.293978 3.769289 12 C 3.108876 4.352197 2.855760 5.023540 4.943807 13 C 3.715195 4.842207 3.207997 5.300655 5.559251 14 H 3.573118 4.881684 3.270310 5.571684 5.472979 15 H 4.511213 5.661190 3.826451 6.020499 6.459805 16 H 3.820779 4.743296 3.400558 5.116883 5.423957 6 7 8 9 10 6 C 0.000000 7 H 1.087279 0.000000 8 H 1.084195 1.750598 0.000000 9 C 1.552341 2.161474 2.168015 0.000000 10 H 2.160031 2.520151 2.416560 1.087019 0.000000 11 H 2.165792 3.049986 2.537727 1.083673 1.753762 12 C 2.539377 2.714369 3.458875 1.509287 2.126069 13 C 3.573842 3.891677 4.494358 2.508362 3.202591 14 H 2.866033 2.607869 3.801022 2.197529 2.518009 15 H 4.450773 4.594584 5.432538 3.489068 4.103420 16 H 3.868670 4.434416 4.664783 2.767654 3.522890 11 12 13 14 15 11 H 0.000000 12 C 2.141130 0.000000 13 C 2.641707 1.316711 0.000000 14 H 3.075374 1.077586 2.073756 0.000000 15 H 3.712880 2.092621 1.073805 2.417238 0.000000 16 H 2.454729 2.092816 1.074767 3.043240 1.825645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358228 -0.403815 -0.316612 2 6 0 -2.546508 -0.678514 0.180200 3 1 0 -0.780245 -1.180932 -0.783388 4 1 0 -2.967139 -1.665363 0.129002 5 1 0 -3.149276 0.070996 0.660171 6 6 0 -0.702392 0.953740 -0.263564 7 1 0 -0.532899 1.320447 -1.273007 8 1 0 -1.361608 1.657769 0.231669 9 6 0 0.657541 0.909561 0.483694 10 1 0 1.006937 1.928877 0.626961 11 1 0 0.511996 0.468776 1.462914 12 6 0 1.702702 0.139205 -0.285812 13 6 0 2.286991 -0.964614 0.131222 14 1 0 1.957261 0.546119 -1.250599 15 1 0 3.021265 -1.476131 -0.462284 16 1 0 2.053071 -1.403937 1.083798 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0588983 1.9174710 1.6528138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5300654444 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000847 0.001759 0.002710 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722985. 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) = -231.692647428 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000255655 0.000213633 -0.000627702 2 6 0.000485112 -0.000318060 0.000103537 3 1 0.000072910 0.000004726 0.000133708 4 1 -0.000008324 -0.000243345 0.000341779 5 1 0.000075248 0.000067621 0.000026912 6 6 -0.000135702 0.000385007 0.000465121 7 1 0.000077287 0.000091923 -0.000104968 8 1 -0.000118951 -0.000180137 -0.000037288 9 6 0.000197433 -0.001178312 -0.000226165 10 1 -0.000319250 0.000303638 0.000051744 11 1 -0.000013486 0.000020097 -0.000006657 12 6 0.000127027 0.001296565 -0.000210571 13 6 0.000026392 0.000366246 0.000065236 14 1 -0.000025057 -0.000406264 -0.000216971 15 1 -0.000250562 -0.000197146 0.000002456 16 1 0.000065578 -0.000226191 0.000239832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296565 RMS 0.000338592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907926 RMS 0.000236521 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.03D-05 DEPred=-9.45D-05 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.4270D+00 5.2192D-01 Trust test= 7.44D-01 RLast= 1.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00285 0.01424 0.01602 Eigenvalues --- 0.02948 0.03069 0.03069 0.03259 0.04063 Eigenvalues --- 0.04085 0.05342 0.05377 0.09069 0.09395 Eigenvalues --- 0.12270 0.12958 0.15052 0.15999 0.16000 Eigenvalues --- 0.16001 0.16029 0.16363 0.19771 0.21952 Eigenvalues --- 0.22032 0.23106 0.27618 0.28550 0.31357 Eigenvalues --- 0.33833 0.33871 0.33875 0.33875 0.34016 Eigenvalues --- 0.35495 0.37102 0.37226 0.37231 0.37561 Eigenvalues --- 0.60492 0.65872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.85437655D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81265 0.18735 Iteration 1 RMS(Cart)= 0.01249734 RMS(Int)= 0.00003670 Iteration 2 RMS(Cart)= 0.00007581 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48863 -0.00087 -0.00022 -0.00102 -0.00124 2.48739 R2 2.03166 0.00005 -0.00008 0.00004 -0.00004 2.03162 R3 2.85085 -0.00016 -0.00050 0.00025 -0.00025 2.85060 R4 2.02952 -0.00039 -0.00055 -0.00029 -0.00084 2.02868 R5 2.03132 -0.00009 -0.00041 0.00024 -0.00016 2.03115 R6 2.05466 -0.00005 0.00008 -0.00012 -0.00003 2.05463 R7 2.04883 0.00015 0.00031 -0.00004 0.00027 2.04910 R8 2.93350 0.00003 -0.00121 0.00235 0.00114 2.93464 R9 2.05417 -0.00012 0.00035 -0.00071 -0.00036 2.05381 R10 2.04785 0.00001 0.00008 0.00000 0.00008 2.04793 R11 2.85214 0.00001 0.00028 -0.00061 -0.00033 2.85181 R12 2.48822 -0.00034 -0.00035 -0.00001 -0.00036 2.48786 R13 2.03634 -0.00025 -0.00048 -0.00002 -0.00050 2.03584 R14 2.02920 -0.00027 -0.00060 0.00011 -0.00048 2.02871 R15 2.03102 -0.00023 -0.00044 -0.00006 -0.00050 2.03051 A1 2.09221 0.00010 0.00007 0.00011 0.00017 2.09238 A2 2.17330 -0.00001 -0.00036 -0.00008 -0.00045 2.17285 A3 2.01751 -0.00009 0.00031 0.00004 0.00035 2.01786 A4 2.12596 -0.00011 -0.00051 0.00017 -0.00034 2.12562 A5 2.12819 0.00007 0.00071 -0.00086 -0.00015 2.12805 A6 2.02903 0.00004 -0.00020 0.00069 0.00049 2.02952 A7 1.91625 -0.00002 -0.00059 -0.00068 -0.00127 1.91498 A8 1.91354 0.00035 0.00070 0.00134 0.00205 1.91559 A9 1.95214 -0.00052 -0.00064 -0.00093 -0.00157 1.95057 A10 1.87533 -0.00001 0.00100 -0.00064 0.00036 1.87569 A11 1.89647 0.00020 0.00053 -0.00091 -0.00038 1.89609 A12 1.90844 0.00002 -0.00095 0.00181 0.00086 1.90929 A13 1.89478 -0.00008 -0.00061 -0.00023 -0.00084 1.89394 A14 1.90593 0.00028 -0.00045 0.00074 0.00028 1.90621 A15 1.95601 -0.00091 0.00054 -0.00424 -0.00370 1.95230 A16 1.88125 -0.00008 0.00076 -0.00039 0.00037 1.88162 A17 1.89994 0.00064 0.00004 0.00395 0.00398 1.90393 A18 1.92421 0.00017 -0.00027 0.00032 0.00004 1.92425 A19 2.18181 0.00007 -0.00038 0.00111 0.00074 2.18254 A20 2.01233 0.00000 0.00000 0.00009 0.00010 2.01243 A21 2.08898 -0.00007 0.00038 -0.00116 -0.00077 2.08821 A22 2.12671 -0.00001 0.00019 -0.00040 -0.00021 2.12650 A23 2.12563 -0.00003 0.00011 -0.00042 -0.00032 2.12531 A24 2.03084 0.00004 -0.00031 0.00083 0.00052 2.03136 D1 -0.00691 -0.00006 -0.00083 0.00141 0.00058 -0.00633 D2 3.13363 0.00010 0.00028 0.00365 0.00393 3.13756 D3 -3.12783 -0.00016 -0.00179 -0.00258 -0.00436 -3.13219 D4 0.01271 0.00000 -0.00068 -0.00033 -0.00101 0.01170 D5 -2.06739 -0.00005 -0.00067 0.00170 0.00102 -2.06637 D6 -0.01096 0.00014 0.00061 0.00132 0.00193 -0.00903 D7 2.10905 0.00005 -0.00053 0.00391 0.00338 2.11243 D8 1.09408 -0.00015 -0.00159 -0.00213 -0.00373 1.09035 D9 -3.13267 0.00004 -0.00030 -0.00251 -0.00282 -3.13549 D10 -1.01267 -0.00004 -0.00145 0.00008 -0.00136 -1.01403 D11 -2.98948 -0.00012 -0.00754 -0.00661 -0.01415 -3.00363 D12 -0.94272 -0.00010 -0.00723 -0.00679 -0.01402 -0.95674 D13 1.19457 -0.00029 -0.00752 -0.00872 -0.01624 1.17833 D14 1.17550 0.00011 -0.00675 -0.00455 -0.01130 1.16420 D15 -3.06093 0.00013 -0.00644 -0.00473 -0.01118 -3.07210 D16 -0.92363 -0.00007 -0.00674 -0.00666 -0.01340 -0.93704 D17 -0.86653 -0.00001 -0.00772 -0.00428 -0.01200 -0.87853 D18 1.18023 0.00001 -0.00741 -0.00446 -0.01187 1.16836 D19 -2.96566 -0.00018 -0.00771 -0.00639 -0.01410 -2.97976 D20 -2.04929 -0.00012 -0.01145 0.02286 0.01140 -2.03789 D21 1.07939 0.00010 -0.00629 0.02669 0.02040 1.09979 D22 2.13776 0.00013 -0.01106 0.02320 0.01213 2.14990 D23 -1.01674 0.00035 -0.00590 0.02702 0.02113 -0.99560 D24 0.07757 -0.00026 -0.01185 0.02111 0.00926 0.08683 D25 -3.07693 -0.00004 -0.00668 0.02494 0.01826 -3.05867 D26 3.13424 0.00026 0.00595 0.00036 0.00631 3.14055 D27 -0.00494 -0.00010 0.00455 -0.00677 -0.00222 -0.00715 D28 0.00608 0.00003 0.00057 -0.00363 -0.00306 0.00302 D29 -3.13310 -0.00033 -0.00083 -0.01076 -0.01158 3.13851 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.034317 0.001800 NO RMS Displacement 0.012512 0.001200 NO Predicted change in Energy=-1.608374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.733241 5.593038 5.692326 2 6 0 2.773697 6.270232 5.097979 3 1 0 4.759025 5.883263 5.553230 4 1 0 2.982956 7.118564 4.474273 5 1 0 1.737829 6.006726 5.211222 6 6 0 3.510042 4.387107 6.570619 7 1 0 3.868636 4.594032 7.575971 8 1 0 2.448750 4.176027 6.640578 9 6 0 4.250255 3.134541 6.027662 10 1 0 3.943600 2.271693 6.613024 11 1 0 3.951776 2.961192 5.000383 12 6 0 5.749178 3.284616 6.117880 13 6 0 6.569960 3.308295 5.088813 14 1 0 6.143074 3.380738 7.115990 15 1 0 7.630596 3.418707 5.212778 16 1 0 6.214536 3.212538 4.079328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316269 0.000000 3 H 1.075087 2.073289 0.000000 4 H 2.091366 1.073530 2.417549 0.000000 5 H 2.093864 1.074840 3.042998 1.824724 0.000000 6 C 1.508472 2.501406 2.198528 3.483296 2.758961 7 H 2.136460 3.185746 2.558591 4.096123 3.482539 8 H 2.134718 2.621240 3.071539 3.692801 2.428976 9 C 2.534553 3.588466 2.835384 4.459989 3.902345 10 H 3.453008 4.433097 3.851171 5.384167 4.558612 11 H 2.730047 3.513850 3.081524 4.301064 3.771112 12 C 3.094173 4.336771 2.837639 5.005256 4.931817 13 C 3.692052 4.815056 3.182079 5.269005 5.535883 14 H 3.567686 4.875884 3.258902 5.562047 5.470844 15 H 4.488547 5.633280 3.799455 5.986225 6.436035 16 H 3.798073 4.714500 3.379891 5.084893 5.397181 6 7 8 9 10 6 C 0.000000 7 H 1.087262 0.000000 8 H 1.084338 1.750932 0.000000 9 C 1.552945 2.161714 2.169281 0.000000 10 H 2.159802 2.515182 2.421121 1.086827 0.000000 11 H 2.166565 3.050694 2.534788 1.083717 1.753878 12 C 2.536570 2.716070 3.458417 1.509115 2.128683 13 C 3.566887 3.890530 4.488352 2.508516 3.208664 14 H 2.871074 2.618536 3.808744 2.197233 2.514088 15 H 4.445278 4.595477 5.428046 3.488766 4.107343 16 H 3.860107 4.431509 4.655046 2.767758 3.530149 11 12 13 14 15 11 H 0.000000 12 C 2.141041 0.000000 13 C 2.642572 1.316519 0.000000 14 H 3.074671 1.077320 2.072903 0.000000 15 H 3.713240 2.092111 1.073550 2.415860 0.000000 16 H 2.455931 2.092235 1.074502 3.042156 1.825498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349924 -0.402384 -0.316027 2 6 0 -2.536056 -0.683572 0.180552 3 1 0 -0.769532 -1.175073 -0.787099 4 1 0 -2.952475 -1.671514 0.125505 5 1 0 -3.142344 0.062354 0.661478 6 6 0 -0.702137 0.958858 -0.262390 7 1 0 -0.536265 1.326265 -1.272162 8 1 0 -1.363270 1.660047 0.234629 9 6 0 0.660543 0.919040 0.481356 10 1 0 1.011749 1.939084 0.613109 11 1 0 0.517417 0.488076 1.465341 12 6 0 1.696984 0.135553 -0.286345 13 6 0 2.270044 -0.973189 0.132602 14 1 0 1.961849 0.541670 -1.248391 15 1 0 3.002494 -1.490220 -0.457910 16 1 0 2.033648 -1.406524 1.087009 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9927329 1.9348018 1.6615700 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7072452453 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000752 0.000033 0.000413 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692658930 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000102301 0.000148485 0.000025160 2 6 -0.000097067 0.000038670 0.000012252 3 1 -0.000000758 -0.000149673 0.000037113 4 1 -0.000020017 -0.000029405 0.000028175 5 1 0.000002286 0.000025966 -0.000098987 6 6 0.000143934 0.000162721 0.000245660 7 1 0.000068994 0.000005274 -0.000058353 8 1 -0.000003621 -0.000084553 -0.000132644 9 6 -0.000088166 -0.000282973 -0.000257005 10 1 0.000048558 0.000135609 0.000051038 11 1 -0.000032657 0.000131795 0.000015972 12 6 0.000220943 -0.000194452 0.000170829 13 6 -0.000022044 -0.000227723 0.000017801 14 1 -0.000053587 0.000143363 -0.000034968 15 1 -0.000085760 0.000065827 -0.000026804 16 1 0.000021263 0.000111069 0.000004761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282973 RMS 0.000115046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209794 RMS 0.000073454 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.15D-05 DEPred=-1.61D-05 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 1.4270D+00 1.7612D-01 Trust test= 7.15D-01 RLast= 5.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00255 0.00295 0.01424 0.01648 Eigenvalues --- 0.02962 0.03069 0.03118 0.03367 0.04088 Eigenvalues --- 0.04417 0.05346 0.05367 0.08961 0.09147 Eigenvalues --- 0.12455 0.12791 0.15416 0.15935 0.16000 Eigenvalues --- 0.16001 0.16044 0.16361 0.19676 0.21243 Eigenvalues --- 0.22143 0.23556 0.27612 0.28565 0.31391 Eigenvalues --- 0.33851 0.33866 0.33875 0.33893 0.34023 Eigenvalues --- 0.35471 0.37017 0.37193 0.37231 0.37561 Eigenvalues --- 0.60572 0.65804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.04184804D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72006 0.22528 0.05466 Iteration 1 RMS(Cart)= 0.00448934 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48739 0.00013 0.00028 -0.00022 0.00006 2.48745 R2 2.03162 -0.00005 -0.00001 -0.00001 -0.00002 2.03160 R3 2.85060 -0.00001 -0.00008 0.00010 0.00002 2.85062 R4 2.02868 -0.00004 0.00008 -0.00021 -0.00014 2.02854 R5 2.03115 -0.00002 -0.00007 0.00005 -0.00002 2.03113 R6 2.05463 -0.00003 0.00003 -0.00015 -0.00012 2.05451 R7 2.04910 0.00001 0.00002 0.00002 0.00004 2.04914 R8 2.93464 0.00012 -0.00067 0.00080 0.00013 2.93477 R9 2.05381 -0.00009 0.00020 -0.00042 -0.00021 2.05359 R10 2.04793 -0.00003 0.00000 -0.00009 -0.00009 2.04784 R11 2.85181 0.00008 0.00017 0.00018 0.00036 2.85217 R12 2.48786 -0.00005 0.00000 -0.00011 -0.00011 2.48775 R13 2.03584 -0.00004 0.00000 -0.00011 -0.00011 2.03573 R14 2.02871 -0.00008 -0.00004 -0.00016 -0.00020 2.02851 R15 2.03051 -0.00002 0.00001 -0.00007 -0.00006 2.03046 A1 2.09238 0.00007 -0.00003 0.00053 0.00051 2.09288 A2 2.17285 0.00013 0.00002 0.00066 0.00068 2.17353 A3 2.01786 -0.00020 -0.00001 -0.00119 -0.00120 2.01666 A4 2.12562 -0.00004 -0.00005 -0.00019 -0.00024 2.12538 A5 2.12805 0.00010 0.00025 0.00033 0.00058 2.12862 A6 2.02952 -0.00006 -0.00020 -0.00014 -0.00033 2.02918 A7 1.91498 -0.00005 0.00018 -0.00016 0.00003 1.91501 A8 1.91559 -0.00006 -0.00037 0.00008 -0.00029 1.91531 A9 1.95057 0.00021 0.00025 0.00002 0.00028 1.95085 A10 1.87569 0.00010 0.00019 0.00079 0.00098 1.87667 A11 1.89609 -0.00005 0.00026 -0.00001 0.00025 1.89634 A12 1.90929 -0.00016 -0.00052 -0.00070 -0.00122 1.90807 A13 1.89394 -0.00009 0.00006 -0.00107 -0.00101 1.89293 A14 1.90621 -0.00009 -0.00021 -0.00003 -0.00024 1.90597 A15 1.95230 0.00011 0.00119 -0.00118 0.00002 1.95232 A16 1.88162 0.00009 0.00012 0.00082 0.00094 1.88256 A17 1.90393 -0.00006 -0.00110 0.00079 -0.00032 1.90361 A18 1.92425 0.00004 -0.00009 0.00071 0.00062 1.92487 A19 2.18254 -0.00009 -0.00032 -0.00008 -0.00039 2.18215 A20 2.01243 0.00002 -0.00003 0.00002 0.00000 2.01243 A21 2.08821 0.00007 0.00033 0.00006 0.00039 2.08860 A22 2.12650 0.00000 0.00012 -0.00006 0.00006 2.12656 A23 2.12531 0.00003 0.00012 0.00003 0.00016 2.12547 A24 2.03136 -0.00003 -0.00023 0.00003 -0.00020 2.03115 D1 -0.00633 -0.00002 -0.00040 -0.00052 -0.00093 -0.00726 D2 3.13756 -0.00007 -0.00102 -0.00065 -0.00168 3.13589 D3 -3.13219 0.00001 0.00070 -0.00070 0.00000 -3.13219 D4 0.01170 -0.00004 0.00008 -0.00083 -0.00074 0.01096 D5 -2.06637 -0.00002 -0.00048 -0.00250 -0.00298 -2.06935 D6 -0.00903 0.00003 -0.00036 -0.00158 -0.00194 -0.01097 D7 2.11243 -0.00007 -0.00110 -0.00239 -0.00349 2.10894 D8 1.09035 0.00000 0.00058 -0.00267 -0.00210 1.08825 D9 -3.13549 0.00006 0.00070 -0.00176 -0.00106 -3.13655 D10 -1.01403 -0.00004 -0.00004 -0.00257 -0.00261 -1.01664 D11 -3.00363 0.00002 0.00176 0.00102 0.00278 -3.00085 D12 -0.95674 0.00002 0.00182 0.00138 0.00320 -0.95354 D13 1.17833 0.00009 0.00235 0.00148 0.00383 1.18216 D14 1.16420 -0.00002 0.00119 0.00120 0.00240 1.16659 D15 -3.07210 -0.00002 0.00125 0.00157 0.00282 -3.06928 D16 -0.93704 0.00005 0.00179 0.00167 0.00345 -0.93358 D17 -0.87853 -0.00003 0.00111 0.00065 0.00176 -0.87677 D18 1.16836 -0.00002 0.00116 0.00102 0.00219 1.17054 D19 -2.97976 0.00004 0.00170 0.00112 0.00282 -2.97694 D20 -2.03789 -0.00002 -0.00653 -0.00172 -0.00826 -2.04615 D21 1.09979 -0.00009 -0.00754 -0.00237 -0.00991 1.08988 D22 2.14990 0.00006 -0.00662 -0.00017 -0.00679 2.14310 D23 -0.99560 0.00000 -0.00764 -0.00081 -0.00845 -1.00405 D24 0.08683 -0.00003 -0.00605 -0.00206 -0.00811 0.07872 D25 -3.05867 -0.00009 -0.00706 -0.00271 -0.00977 -3.06844 D26 3.14055 -0.00010 -0.00003 -0.00168 -0.00171 3.13883 D27 -0.00715 0.00006 0.00195 -0.00077 0.00118 -0.00598 D28 0.00302 -0.00003 0.00102 -0.00101 0.00001 0.00303 D29 3.13851 0.00013 0.00300 -0.00010 0.00290 3.14141 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018430 0.001800 NO RMS Displacement 0.004490 0.001200 NO Predicted change in Energy=-2.294011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.731331 5.595190 5.693980 2 6 0 2.770872 6.270771 5.099203 3 1 0 4.756811 5.886931 5.555895 4 1 0 2.979121 7.120059 4.476587 5 1 0 1.735381 6.004881 5.210172 6 6 0 3.510934 4.387864 6.571084 7 1 0 3.870995 4.593825 7.576041 8 1 0 2.449982 4.175152 6.641546 9 6 0 4.250853 3.136343 6.025133 10 1 0 3.943170 2.272883 6.608841 11 1 0 3.952689 2.966110 4.997292 12 6 0 5.749977 3.285073 6.117349 13 6 0 6.572244 3.302321 5.089414 14 1 0 6.141978 3.387518 7.115512 15 1 0 7.632589 3.413602 5.214173 16 1 0 6.218225 3.202785 4.079834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316302 0.000000 3 H 1.075077 2.073610 0.000000 4 H 2.091194 1.073456 2.417787 0.000000 5 H 2.094214 1.074827 3.043432 1.824461 0.000000 6 C 1.508484 2.501893 2.197731 3.483480 2.760329 7 H 2.136444 3.187029 2.556909 4.096818 3.485580 8 H 2.134536 2.621720 3.070877 3.693171 2.430514 9 C 2.534856 3.587803 2.835826 4.459293 3.901317 10 H 3.452473 4.431298 3.851240 5.382473 4.556141 11 H 2.728816 3.511106 3.080560 4.298170 3.767745 12 C 3.096904 4.338903 2.840998 5.007680 4.933286 13 C 3.700478 4.823093 3.192744 5.278373 5.541991 14 H 3.564518 4.872680 3.255481 5.558728 5.467999 15 H 4.495482 5.640295 3.808442 5.994717 6.441414 16 H 3.809687 4.726087 3.393984 5.098455 5.406043 6 7 8 9 10 6 C 0.000000 7 H 1.087200 0.000000 8 H 1.084357 1.751527 0.000000 9 C 1.553012 2.161911 2.168461 0.000000 10 H 2.159027 2.515443 2.418534 1.086714 0.000000 11 H 2.166415 3.050587 2.534459 1.083669 1.754351 12 C 2.536796 2.714993 3.457888 1.509304 2.128532 13 C 3.570066 3.892049 4.490434 2.508381 3.206312 14 H 2.866965 2.612398 3.804713 2.197355 2.516720 15 H 4.447295 4.595752 5.429251 3.488648 4.105868 16 H 3.865251 4.434856 4.659134 2.767518 3.526539 11 12 13 14 15 11 H 0.000000 12 C 2.141614 0.000000 13 C 2.642649 1.316462 0.000000 14 H 3.075294 1.077260 2.073032 0.000000 15 H 3.713348 2.092002 1.073443 2.416132 0.000000 16 H 2.455688 2.092247 1.074472 3.042250 1.825266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352643 -0.402251 -0.317100 2 6 0 -2.538036 -0.683274 0.181419 3 1 0 -0.773205 -1.174413 -0.790185 4 1 0 -2.955262 -1.670732 0.125234 5 1 0 -3.142764 0.061716 0.665720 6 6 0 -0.702628 0.957913 -0.262712 7 1 0 -0.535696 1.325391 -1.272215 8 1 0 -1.362605 1.659562 0.235233 9 6 0 0.659413 0.916152 0.482236 10 1 0 1.009661 1.936108 0.616264 11 1 0 0.515161 0.482413 1.464785 12 6 0 1.697057 0.135568 -0.287167 13 6 0 2.276314 -0.969465 0.132874 14 1 0 1.955684 0.539754 -1.251653 15 1 0 3.008034 -1.485619 -0.459115 16 1 0 2.044131 -1.402038 1.088626 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0097641 1.9298575 1.6594961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6644756622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 -0.000123 -0.000285 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661148 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000007633 0.000008076 0.000041354 2 6 -0.000017151 -0.000019542 0.000009097 3 1 0.000002990 -0.000001570 -0.000004894 4 1 0.000000566 0.000007600 -0.000023810 5 1 0.000014095 0.000010823 0.000004913 6 6 -0.000078446 0.000103158 0.000002417 7 1 0.000004758 -0.000015107 -0.000023182 8 1 -0.000008845 -0.000003626 -0.000004196 9 6 0.000069548 -0.000104436 -0.000002536 10 1 0.000018757 -0.000003520 0.000009899 11 1 0.000011826 0.000032497 0.000022475 12 6 -0.000016690 -0.000035596 -0.000016632 13 6 0.000000825 0.000006165 -0.000016481 14 1 -0.000020394 0.000013286 0.000002387 15 1 0.000007355 -0.000008407 -0.000003009 16 1 0.000003173 0.000010199 0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104436 RMS 0.000029647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108421 RMS 0.000017926 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 2 3 4 5 6 DE= -2.22D-06 DEPred=-2.29D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.4270D+00 7.2368D-02 Trust test= 9.67D-01 RLast= 2.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00255 0.00315 0.01426 0.01623 Eigenvalues --- 0.02978 0.03069 0.03150 0.03322 0.04091 Eigenvalues --- 0.04656 0.05224 0.05350 0.08992 0.09066 Eigenvalues --- 0.12454 0.12877 0.15254 0.15957 0.16001 Eigenvalues --- 0.16004 0.16111 0.16306 0.19923 0.21264 Eigenvalues --- 0.22200 0.23627 0.27500 0.28481 0.31313 Eigenvalues --- 0.33848 0.33873 0.33875 0.33934 0.34054 Eigenvalues --- 0.35508 0.36884 0.37225 0.37302 0.37556 Eigenvalues --- 0.60652 0.66011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.10183131D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91492 0.05855 0.02134 0.00518 Iteration 1 RMS(Cart)= 0.00074256 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00001 0.00002 -0.00001 0.00001 2.48746 R2 2.03160 0.00000 0.00000 -0.00001 -0.00001 2.03159 R3 2.85062 -0.00001 -0.00001 -0.00005 -0.00006 2.85056 R4 2.02854 0.00002 0.00002 0.00001 0.00003 2.02857 R5 2.03113 -0.00002 0.00000 -0.00005 -0.00006 2.03107 R6 2.05451 -0.00002 0.00001 -0.00006 -0.00005 2.05446 R7 2.04914 0.00001 0.00000 0.00004 0.00003 2.04917 R8 2.93477 0.00011 -0.00007 0.00044 0.00036 2.93513 R9 2.05359 0.00000 0.00004 -0.00003 0.00001 2.05360 R10 2.04784 -0.00003 0.00001 -0.00008 -0.00007 2.04777 R11 2.85217 -0.00003 -0.00001 -0.00008 -0.00010 2.85207 R12 2.48775 0.00002 0.00001 0.00001 0.00002 2.48777 R13 2.03573 0.00000 0.00001 -0.00004 -0.00003 2.03569 R14 2.02851 0.00001 0.00001 -0.00003 -0.00001 2.02850 R15 2.03046 0.00000 0.00001 -0.00004 -0.00003 2.03043 A1 2.09288 0.00000 -0.00005 0.00006 0.00001 2.09290 A2 2.17353 0.00000 -0.00006 0.00002 -0.00003 2.17350 A3 2.01666 0.00000 0.00010 -0.00009 0.00001 2.01667 A4 2.12538 0.00000 0.00002 -0.00001 0.00001 2.12539 A5 2.12862 0.00000 -0.00003 0.00005 0.00002 2.12865 A6 2.02918 0.00000 0.00001 -0.00004 -0.00003 2.02915 A7 1.91501 0.00000 0.00002 -0.00006 -0.00004 1.91497 A8 1.91531 0.00000 -0.00001 0.00010 0.00009 1.91540 A9 1.95085 0.00001 0.00000 0.00003 0.00003 1.95088 A10 1.87667 0.00001 -0.00007 0.00019 0.00012 1.87679 A11 1.89634 -0.00002 0.00000 -0.00020 -0.00019 1.89615 A12 1.90807 0.00000 0.00005 -0.00006 -0.00001 1.90807 A13 1.89293 0.00001 0.00009 0.00001 0.00011 1.89303 A14 1.90597 -0.00003 0.00000 -0.00028 -0.00028 1.90570 A15 1.95232 0.00004 0.00011 0.00001 0.00012 1.95244 A16 1.88256 0.00002 -0.00007 0.00029 0.00022 1.88278 A17 1.90361 -0.00002 -0.00008 0.00005 -0.00003 1.90358 A18 1.92487 -0.00001 -0.00006 -0.00007 -0.00013 1.92473 A19 2.18215 0.00001 0.00000 0.00003 0.00003 2.18218 A20 2.01243 -0.00002 0.00000 -0.00012 -0.00013 2.01230 A21 2.08860 0.00001 0.00000 0.00010 0.00009 2.08869 A22 2.12656 0.00000 0.00001 0.00001 0.00002 2.12658 A23 2.12547 0.00000 0.00000 0.00001 0.00001 2.12548 A24 2.03115 0.00000 0.00000 -0.00002 -0.00003 2.03113 D1 -0.00726 0.00001 0.00004 -0.00005 -0.00001 -0.00727 D2 3.13589 0.00000 0.00005 -0.00022 -0.00017 3.13571 D3 -3.13219 0.00002 0.00007 0.00062 0.00069 -3.13150 D4 0.01096 0.00001 0.00007 0.00046 0.00053 0.01148 D5 -2.06935 -0.00001 0.00021 -0.00006 0.00014 -2.06921 D6 -0.01097 0.00000 0.00013 0.00019 0.00032 -0.01065 D7 2.10894 0.00000 0.00019 0.00020 0.00039 2.10933 D8 1.08825 0.00000 0.00023 0.00058 0.00081 1.08907 D9 -3.13655 0.00001 0.00016 0.00083 0.00099 -3.13556 D10 -1.01664 0.00001 0.00022 0.00084 0.00106 -1.01558 D11 -3.00085 -0.00001 -0.00007 -0.00107 -0.00114 -3.00199 D12 -0.95354 0.00000 -0.00010 -0.00087 -0.00097 -0.95451 D13 1.18216 -0.00001 -0.00010 -0.00115 -0.00125 1.18091 D14 1.16659 0.00000 -0.00009 -0.00089 -0.00098 1.16562 D15 -3.06928 0.00000 -0.00012 -0.00069 -0.00081 -3.07009 D16 -0.93358 -0.00001 -0.00012 -0.00096 -0.00109 -0.93467 D17 -0.87677 0.00000 -0.00005 -0.00096 -0.00101 -0.87778 D18 1.17054 0.00001 -0.00008 -0.00076 -0.00084 1.16970 D19 -2.97694 0.00000 -0.00008 -0.00104 -0.00112 -2.97807 D20 -2.04615 0.00002 0.00008 0.00045 0.00054 -2.04561 D21 1.08988 0.00001 0.00013 -0.00002 0.00010 1.08998 D22 2.14310 0.00000 -0.00005 0.00040 0.00035 2.14345 D23 -1.00405 -0.00001 -0.00001 -0.00008 -0.00009 -1.00414 D24 0.07872 0.00000 0.00012 0.00006 0.00017 0.07889 D25 -3.06844 -0.00001 0.00016 -0.00042 -0.00026 -3.06870 D26 3.13883 0.00000 0.00014 -0.00017 -0.00003 3.13880 D27 -0.00598 0.00001 0.00008 0.00005 0.00013 -0.00585 D28 0.00303 0.00001 0.00010 0.00033 0.00042 0.00345 D29 3.14141 0.00001 0.00004 0.00054 0.00058 -3.14120 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002010 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-9.026362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.731534 5.595011 5.694293 2 6 0 2.771461 6.270871 5.099201 3 1 0 4.757174 5.886166 5.556188 4 1 0 2.980184 7.119847 4.476292 5 1 0 1.735861 6.005485 5.210047 6 6 0 3.510479 4.387626 6.571098 7 1 0 3.870005 4.593444 7.576247 8 1 0 2.449471 4.174868 6.640850 9 6 0 4.250897 3.135979 6.025567 10 1 0 3.943703 2.272608 6.609669 11 1 0 3.952609 2.965487 4.997843 12 6 0 5.749949 3.285229 6.117274 13 6 0 6.571900 3.302775 5.089077 14 1 0 6.142080 3.388212 7.115312 15 1 0 7.632237 3.414454 5.213488 16 1 0 6.217608 3.203246 4.079609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316306 0.000000 3 H 1.075073 2.073618 0.000000 4 H 2.091214 1.073471 2.417817 0.000000 5 H 2.094205 1.074795 3.043417 1.824429 0.000000 6 C 1.508453 2.501847 2.197707 3.483455 2.760289 7 H 2.136367 3.186898 2.557116 4.096854 3.485302 8 H 2.134587 2.621753 3.070917 3.693219 2.430555 9 C 2.535018 3.588095 2.835517 4.459391 3.901864 10 H 3.452722 4.431904 3.850891 5.382880 4.557179 11 H 2.729160 3.511545 3.080493 4.298411 3.768367 12 C 3.096451 4.338424 2.839946 5.006867 4.933129 13 C 3.699771 4.822139 3.191446 5.276927 5.541349 14 H 3.563705 4.871909 3.254014 5.557618 5.467625 15 H 4.494606 5.639089 3.806939 5.992912 6.440552 16 H 3.808977 4.725020 3.392817 5.096865 5.405228 6 7 8 9 10 6 C 0.000000 7 H 1.087173 0.000000 8 H 1.084375 1.751597 0.000000 9 C 1.553204 2.161918 2.168639 0.000000 10 H 2.159276 2.515151 2.419152 1.086717 0.000000 11 H 2.166354 3.050448 2.534067 1.083632 1.754464 12 C 2.537019 2.715552 3.458142 1.509253 2.128469 13 C 3.570096 3.892567 4.490319 2.508364 3.206379 14 H 2.867111 2.612924 3.805168 2.197212 2.516567 15 H 4.447365 4.596416 5.429241 3.488622 4.105900 16 H 3.865077 4.435129 4.658633 2.767532 3.526746 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 C 2.642493 1.316472 0.000000 14 H 3.075086 1.077243 2.073083 0.000000 15 H 3.713184 2.092017 1.073436 2.416235 0.000000 16 H 2.455586 2.092248 1.074456 3.042271 1.825230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352392 -0.402095 -0.317185 2 6 0 -2.537655 -0.683629 0.181364 3 1 0 -0.772485 -1.174068 -0.789994 4 1 0 -2.954337 -1.671350 0.125468 5 1 0 -3.142765 0.061098 0.665521 6 6 0 -0.702834 0.958238 -0.262419 7 1 0 -0.536269 1.326111 -1.271810 8 1 0 -1.362809 1.659516 0.236090 9 6 0 0.659725 0.916625 0.481989 10 1 0 1.010310 1.936554 0.615368 11 1 0 0.515613 0.483250 1.464677 12 6 0 1.696908 0.135385 -0.287271 13 6 0 2.275742 -0.969795 0.132997 14 1 0 1.955218 0.539045 -1.252045 15 1 0 3.007146 -1.486447 -0.458937 16 1 0 2.043410 -1.402081 1.088824 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066425 1.9304367 1.6596999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6669116523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Desktop\Gauche3_HF_321G_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000016 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 -0.000005306 -0.000032313 -0.000033698 2 6 0.000008087 -0.000001087 -0.000002141 3 1 -0.000000372 0.000009847 0.000009089 4 1 -0.000000043 0.000012247 0.000000338 5 1 -0.000007052 -0.000001567 0.000003691 6 6 -0.000010683 0.000036920 0.000035464 7 1 -0.000003447 -0.000009666 0.000004768 8 1 0.000011532 -0.000003617 0.000000039 9 6 0.000011540 -0.000022312 -0.000026179 10 1 -0.000002940 0.000010480 -0.000001135 11 1 -0.000003666 -0.000002537 0.000001508 12 6 -0.000007401 0.000018866 -0.000001690 13 6 -0.000006313 0.000009540 0.000005559 14 1 0.000007447 -0.000011869 0.000009779 15 1 0.000011298 -0.000003105 0.000001451 16 1 -0.000002684 -0.000009826 -0.000006843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036920 RMS 0.000013149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018310 RMS 0.000006071 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.90D-08 DEPred=-9.03D-08 R= 6.53D-01 Trust test= 6.53D-01 RLast= 3.86D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00256 0.00347 0.01474 0.01858 Eigenvalues --- 0.02993 0.03069 0.03152 0.03727 0.04081 Eigenvalues --- 0.04943 0.05206 0.05362 0.08528 0.09023 Eigenvalues --- 0.12460 0.12927 0.15154 0.15965 0.15991 Eigenvalues --- 0.16022 0.16114 0.16284 0.19922 0.21335 Eigenvalues --- 0.22203 0.23549 0.25656 0.28427 0.29918 Eigenvalues --- 0.33838 0.33874 0.33885 0.33923 0.33981 Eigenvalues --- 0.35652 0.36791 0.37224 0.37329 0.37894 Eigenvalues --- 0.60633 0.65927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.41558969D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76086 0.24408 0.00063 -0.00417 -0.00139 Iteration 1 RMS(Cart)= 0.00032804 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48746 0.00000 -0.00001 0.00001 0.00001 2.48747 R2 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R3 2.85056 0.00000 0.00002 -0.00001 0.00001 2.85057 R4 2.02857 0.00001 -0.00001 0.00004 0.00004 2.02860 R5 2.03107 0.00001 0.00002 0.00000 0.00002 2.03108 R6 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R7 2.04917 -0.00001 -0.00001 -0.00001 -0.00002 2.04915 R8 2.93513 0.00002 -0.00007 0.00019 0.00012 2.93525 R9 2.05360 -0.00001 -0.00001 -0.00002 -0.00002 2.05357 R10 2.04777 0.00000 0.00002 -0.00003 -0.00002 2.04775 R11 2.85207 0.00000 0.00002 -0.00002 0.00000 2.85207 R12 2.48777 0.00000 0.00000 0.00001 0.00001 2.48778 R13 2.03569 0.00001 0.00001 0.00002 0.00003 2.03572 R14 2.02850 0.00001 0.00000 0.00003 0.00003 2.02853 R15 2.03043 0.00001 0.00001 0.00001 0.00002 2.03045 A1 2.09290 0.00000 0.00000 0.00000 0.00000 2.09289 A2 2.17350 0.00000 0.00001 0.00003 0.00004 2.17354 A3 2.01667 0.00000 -0.00001 -0.00002 -0.00003 2.01664 A4 2.12539 0.00000 0.00000 0.00002 0.00002 2.12541 A5 2.12865 0.00000 -0.00001 0.00000 -0.00001 2.12864 A6 2.02915 0.00000 0.00001 -0.00002 -0.00001 2.02914 A7 1.91497 0.00001 0.00001 0.00011 0.00012 1.91509 A8 1.91540 0.00000 -0.00002 0.00001 -0.00001 1.91539 A9 1.95088 -0.00001 -0.00001 -0.00002 -0.00003 1.95084 A10 1.87679 0.00000 -0.00003 0.00003 0.00001 1.87680 A11 1.89615 0.00000 0.00004 -0.00006 -0.00002 1.89613 A12 1.90807 0.00000 0.00001 -0.00008 -0.00007 1.90800 A13 1.89303 -0.00001 -0.00003 -0.00003 -0.00007 1.89297 A14 1.90570 0.00000 0.00007 -0.00008 -0.00001 1.90568 A15 1.95244 0.00000 -0.00005 0.00008 0.00002 1.95247 A16 1.88278 0.00000 -0.00005 0.00008 0.00003 1.88281 A17 1.90358 0.00000 0.00003 -0.00005 -0.00002 1.90356 A18 1.92473 0.00000 0.00004 0.00001 0.00005 1.92478 A19 2.18218 0.00000 0.00000 0.00000 0.00000 2.18218 A20 2.01230 0.00000 0.00003 -0.00004 -0.00001 2.01229 A21 2.08869 0.00000 -0.00003 0.00004 0.00001 2.08870 A22 2.12658 0.00000 -0.00001 0.00001 0.00001 2.12658 A23 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 A24 2.03113 0.00000 0.00001 -0.00002 0.00000 2.03112 D1 -0.00727 0.00000 0.00001 0.00011 0.00012 -0.00716 D2 3.13571 0.00001 0.00005 0.00025 0.00030 3.13602 D3 -3.13150 -0.00001 -0.00017 -0.00014 -0.00032 -3.13182 D4 0.01148 0.00000 -0.00013 -0.00001 -0.00014 0.01135 D5 -2.06921 0.00000 -0.00004 0.00003 0.00000 -2.06921 D6 -0.01065 0.00001 -0.00008 0.00015 0.00007 -0.01058 D7 2.10933 0.00000 -0.00009 0.00004 -0.00004 2.10929 D8 1.08907 -0.00001 -0.00021 -0.00021 -0.00043 1.08864 D9 -3.13556 0.00000 -0.00025 -0.00009 -0.00035 -3.13591 D10 -1.01558 -0.00001 -0.00026 -0.00020 -0.00047 -1.01604 D11 -3.00199 0.00001 0.00026 0.00015 0.00041 -3.00158 D12 -0.95451 0.00000 0.00022 0.00018 0.00041 -0.95410 D13 1.18091 0.00001 0.00028 0.00019 0.00047 1.18138 D14 1.16562 0.00000 0.00023 0.00006 0.00029 1.16591 D15 -3.07009 -0.00001 0.00019 0.00009 0.00029 -3.06981 D16 -0.93467 0.00000 0.00025 0.00010 0.00035 -0.93432 D17 -0.87778 0.00000 0.00024 0.00010 0.00034 -0.87744 D18 1.16970 0.00000 0.00020 0.00013 0.00033 1.17003 D19 -2.97807 0.00000 0.00026 0.00013 0.00039 -2.97767 D20 -2.04561 -0.00001 -0.00002 -0.00011 -0.00013 -2.04574 D21 1.08998 0.00000 0.00009 0.00009 0.00018 1.09016 D22 2.14345 0.00000 0.00003 -0.00008 -0.00005 2.14341 D23 -1.00414 0.00001 0.00014 0.00012 0.00026 -1.00388 D24 0.07889 0.00000 0.00006 -0.00015 -0.00010 0.07880 D25 -3.06870 0.00000 0.00017 0.00004 0.00021 -3.06849 D26 3.13880 0.00001 -0.00001 0.00027 0.00026 3.13906 D27 -0.00585 0.00000 -0.00007 0.00008 0.00001 -0.00583 D28 0.00345 0.00000 -0.00012 0.00006 -0.00006 0.00339 D29 -3.14120 -0.00001 -0.00018 -0.00012 -0.00031 -3.14150 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.942750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0751 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5085 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0735 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9141 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.5324 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5467 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7757 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.9626 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2617 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7195 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7441 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.7771 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5324 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6414 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3242 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4629 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1884 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8668 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8755 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0671 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2791 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.0296 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.2965 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6731 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8438 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.781 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.375 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.4168 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.6632 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.422 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.658 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -118.5568 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.6101 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 120.8559 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 62.3989 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -179.6544 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -58.1884 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -172.0013 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -54.6894 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 67.6611 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7849 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.9032 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5528 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.293 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0189 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6306 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -117.2049 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 62.4514 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.8107 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -57.5329 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 4.5203 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -175.8233 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.8402 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.3349 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1978 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.731534 5.595011 5.694293 2 6 0 2.771461 6.270871 5.099201 3 1 0 4.757174 5.886166 5.556188 4 1 0 2.980184 7.119847 4.476292 5 1 0 1.735861 6.005485 5.210047 6 6 0 3.510479 4.387626 6.571098 7 1 0 3.870005 4.593444 7.576247 8 1 0 2.449471 4.174868 6.640850 9 6 0 4.250897 3.135979 6.025567 10 1 0 3.943703 2.272608 6.609669 11 1 0 3.952609 2.965487 4.997843 12 6 0 5.749949 3.285229 6.117274 13 6 0 6.571900 3.302775 5.089077 14 1 0 6.142080 3.388212 7.115312 15 1 0 7.632237 3.414454 5.213488 16 1 0 6.217608 3.203246 4.079609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316306 0.000000 3 H 1.075073 2.073618 0.000000 4 H 2.091214 1.073471 2.417817 0.000000 5 H 2.094205 1.074795 3.043417 1.824429 0.000000 6 C 1.508453 2.501847 2.197707 3.483455 2.760289 7 H 2.136367 3.186898 2.557116 4.096854 3.485302 8 H 2.134587 2.621753 3.070917 3.693219 2.430555 9 C 2.535018 3.588095 2.835517 4.459391 3.901864 10 H 3.452722 4.431904 3.850891 5.382880 4.557179 11 H 2.729160 3.511545 3.080493 4.298411 3.768367 12 C 3.096451 4.338424 2.839946 5.006867 4.933129 13 C 3.699771 4.822139 3.191446 5.276927 5.541349 14 H 3.563705 4.871909 3.254014 5.557618 5.467625 15 H 4.494606 5.639089 3.806939 5.992912 6.440552 16 H 3.808977 4.725020 3.392817 5.096865 5.405228 6 7 8 9 10 6 C 0.000000 7 H 1.087173 0.000000 8 H 1.084375 1.751597 0.000000 9 C 1.553204 2.161918 2.168639 0.000000 10 H 2.159276 2.515151 2.419152 1.086717 0.000000 11 H 2.166354 3.050448 2.534067 1.083632 1.754464 12 C 2.537019 2.715552 3.458142 1.509253 2.128469 13 C 3.570096 3.892567 4.490319 2.508364 3.206379 14 H 2.867111 2.612924 3.805168 2.197212 2.516567 15 H 4.447365 4.596416 5.429241 3.488622 4.105900 16 H 3.865077 4.435129 4.658633 2.767532 3.526746 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 C 2.642493 1.316472 0.000000 14 H 3.075086 1.077243 2.073083 0.000000 15 H 3.713184 2.092017 1.073436 2.416235 0.000000 16 H 2.455586 2.092248 1.074456 3.042271 1.825230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352392 -0.402095 -0.317185 2 6 0 -2.537655 -0.683629 0.181364 3 1 0 -0.772485 -1.174068 -0.789994 4 1 0 -2.954337 -1.671350 0.125468 5 1 0 -3.142765 0.061098 0.665521 6 6 0 -0.702834 0.958238 -0.262419 7 1 0 -0.536269 1.326111 -1.271810 8 1 0 -1.362809 1.659516 0.236090 9 6 0 0.659725 0.916625 0.481989 10 1 0 1.010310 1.936554 0.615368 11 1 0 0.515613 0.483250 1.464677 12 6 0 1.696908 0.135385 -0.287271 13 6 0 2.275742 -0.969795 0.132997 14 1 0 1.955218 0.539045 -1.252045 15 1 0 3.007146 -1.486447 -0.458937 16 1 0 2.043410 -1.402081 1.088824 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066425 1.9304367 1.6596999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76631 -0.74784 -0.65286 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35246 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43554 0.50521 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87432 0.94275 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08679 1.10367 1.11575 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38378 1.40008 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53731 1.59664 1.63884 1.66024 Alpha virt. eigenvalues -- 1.73923 1.77061 2.01321 2.08161 2.33000 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290726 0.544572 0.394984 -0.051776 -0.054817 0.265658 2 C 0.544572 5.195727 -0.038966 0.396779 0.399799 -0.080364 3 H 0.394984 -0.038966 0.441864 -0.001941 0.002189 -0.039531 4 H -0.051776 0.396779 -0.001941 0.467846 -0.021972 0.002671 5 H -0.054817 0.399799 0.002189 -0.021972 0.472541 -0.001840 6 C 0.265658 -0.080364 -0.039531 0.002671 -0.001840 5.462627 7 H -0.048389 0.000665 -0.000047 -0.000066 0.000083 0.383739 8 H -0.050606 0.001972 0.002172 0.000058 0.002396 0.393969 9 C -0.090454 0.000541 -0.001728 -0.000070 0.000012 0.248862 10 H 0.004085 -0.000026 0.000020 0.000001 -0.000001 -0.044832 11 H -0.000312 0.000863 0.000339 -0.000011 0.000046 -0.041348 12 C -0.000178 0.000198 0.004263 0.000001 -0.000001 -0.091479 13 C 0.000108 0.000054 0.001675 0.000000 0.000000 0.000614 14 H 0.000154 0.000000 0.000078 0.000000 0.000000 0.000039 15 H 0.000002 0.000000 0.000035 0.000000 0.000000 -0.000071 16 H 0.000066 0.000004 0.000050 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.048389 -0.050606 -0.090454 0.004085 -0.000312 -0.000178 2 C 0.000665 0.001972 0.000541 -0.000026 0.000863 0.000198 3 H -0.000047 0.002172 -0.001728 0.000020 0.000339 0.004263 4 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 5 H 0.000083 0.002396 0.000012 -0.000001 0.000046 -0.000001 6 C 0.383739 0.393969 0.248862 -0.044832 -0.041348 -0.091479 7 H 0.514291 -0.023282 -0.048723 -0.000460 0.003158 -0.001454 8 H -0.023282 0.491660 -0.037503 -0.002191 -0.000747 0.003525 9 C -0.048723 -0.037503 5.455925 0.386856 0.388727 0.270168 10 H -0.000460 -0.002191 0.386856 0.503815 -0.021920 -0.048692 11 H 0.003158 -0.000747 0.388727 -0.021920 0.489439 -0.048863 12 C -0.001454 0.003525 0.270168 -0.048692 -0.048863 5.288903 13 C 0.000180 -0.000048 -0.078899 0.001060 0.001849 0.541984 14 H 0.001979 -0.000037 -0.040634 -0.000654 0.002209 0.397755 15 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051580 16 H 0.000006 0.000000 -0.001786 0.000055 0.002248 -0.054378 13 14 15 16 1 C 0.000108 0.000154 0.000002 0.000066 2 C 0.000054 0.000000 0.000000 0.000004 3 H 0.001675 0.000078 0.000035 0.000050 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000614 0.000039 -0.000071 0.000001 7 H 0.000180 0.001979 0.000000 0.000006 8 H -0.000048 -0.000037 0.000001 0.000000 9 C -0.078899 -0.040634 0.002579 -0.001786 10 H 0.001060 -0.000654 -0.000063 0.000055 11 H 0.001849 0.002209 0.000054 0.002248 12 C 0.541984 0.397755 -0.051580 -0.054378 13 C 5.195643 -0.041057 0.395995 0.399408 14 H -0.041057 0.460405 -0.002096 0.002299 15 H 0.395995 -0.002096 0.466341 -0.021370 16 H 0.399408 0.002299 -0.021370 0.464949 Mulliken charges: 1 1 C -0.203824 2 C -0.421818 3 H 0.234544 4 H 0.208480 5 H 0.201567 6 C -0.458713 7 H 0.218320 8 H 0.218663 9 C -0.453874 10 H 0.222947 11 H 0.224269 12 C -0.210173 13 C -0.418567 14 H 0.219560 15 H 0.210171 16 H 0.208448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030720 2 C -0.011771 6 C -0.021731 9 C -0.006657 12 C 0.009387 13 C 0.000052 Electronic spatial extent (au): = 771.9895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2966 Z= -0.0515 Tot= 0.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0510 YY= -37.4377 ZZ= -39.2182 XY= -0.8908 XZ= -2.1013 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4646 ZZ= -0.3159 XY= -0.8908 XZ= -2.1013 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7559 YYY= -0.4754 ZZZ= -0.0853 XYY= -0.1295 XXY= -4.9259 XXZ= 1.0563 XZZ= 4.0075 YZZ= 0.8147 YYZ= 0.1330 XYZ= -1.8071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7732 YYYY= -212.9251 ZZZZ= -89.9996 XXXY= -11.2258 XXXZ= -30.2814 YYYX= 2.8053 YYYZ= 1.4234 ZZZX= -2.5802 ZZZY= -2.9702 XXYY= -148.5182 XXZZ= -145.8542 YYZZ= -50.9661 XXYZ= 1.2996 YYXZ= 0.0189 ZZXY= -3.3562 N-N= 2.176669116523D+02 E-N=-9.735506556876D+02 KE= 2.312811652926D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|JP1713|24-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,3.7315340627,5.5950109217,5.6942930101|C,2.77146135 83,6.2708710789,5.0992006894|H,4.7571743855,5.8861657924,5.5561877899| H,2.9801842292,7.1198472647,4.4762924967|H,1.7358608058,6.005485199,5. 2100473354|C,3.5104785987,4.3876260271,6.5710980606|H,3.8700045008,4.5 934437769,7.5762472294|H,2.4494707283,4.1748676499,6.6408497823|C,4.25 08966162,3.1359793581,6.0255669273|H,3.9437025305,2.2726075733,6.60966 89659|H,3.9526088113,2.9654870955,4.9978432847|C,5.7499492638,3.285228 5093,6.1172736881|C,6.5718995466,3.3027753236,5.0890770522|H,6.1420799 302,3.3882116006,7.1153123872|H,7.6322367597,3.4144535067,5.2134883952 |H,6.2176078926,3.2032460424,4.0796088555||Version=EM64W-G09RevD.01|St ate=1-A|HF=-231.6926612|RMSD=2.129e-009|RMSF=1.315e-005|Dipole=-0.0034 828,-0.0951478,0.0941416|Quadrupole=1.1888521,-1.6948165,0.5059643,0.8 566105,0.1144666,-0.9280666|PG=C01 [X(C6H10)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 24 17:44:28 2016.