Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5180. 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 25-Nov-2013 ****************************************** %chk=H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- Anti_2_HF --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70023 1.97762 0.01793 C 0.83914 2.00384 -0.01753 H -1.0686 1.47758 -0.85336 H -1.028 1.45694 0.89335 H 1.16692 2.52453 -0.89294 H 1.20751 2.50389 0.85376 C 1.37658 0.56097 -0.04707 C 1.64032 -0.08776 1.11317 H 1.54176 0.07066 -0.98367 H 2.01374 -1.09028 1.09264 H 1.47514 0.40255 2.04976 C -1.23766 3.4205 0.04747 C -1.5014 4.06923 -1.11277 H -1.40284 3.91081 0.98407 H -1.87482 5.07175 -1.09224 H -1.33622 3.57892 -2.04936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 30.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 90.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -30.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -150.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700226 1.977624 0.017933 2 6 0 0.839142 2.003843 -0.017532 3 1 0 -1.068596 1.477578 -0.853363 4 1 0 -1.028002 1.456937 0.893346 5 1 0 1.166918 2.524531 -0.892945 6 1 0 1.207512 2.503889 0.853764 7 6 0 1.376581 0.560968 -0.047073 8 6 0 1.640320 -0.087761 1.113168 9 1 0 1.541761 0.070657 -0.983668 10 1 0 2.013737 -1.090277 1.092643 11 1 0 1.475139 0.402550 2.049763 12 6 0 -1.237665 3.420499 0.047474 13 6 0 -1.501404 4.069228 -1.112767 14 1 0 -1.402844 3.910810 0.984069 15 1 0 -1.874819 5.071745 -1.092242 16 1 0 -1.336223 3.578917 -2.049362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.308098 2.509019 3.695370 3.091012 3.327561 9 H 3.109057 2.272510 2.968226 3.471114 2.483995 10 H 4.234692 3.490808 4.458878 3.972429 4.210284 11 H 3.367700 2.691159 4.006796 2.952075 3.641061 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.308098 2.640315 3.327561 3.091012 14 H 2.272510 3.109057 3.067328 2.483995 3.471114 15 H 3.490808 4.234691 3.691218 4.210284 3.972428 16 H 2.691159 3.367700 2.432624 3.641061 2.952076 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691218 2.105120 1.070000 2.425200 0.000000 11 H 2.432625 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.661157 4.473243 5.657834 13 C 3.695370 4.661157 5.666196 5.026538 6.621219 14 H 2.968226 4.473243 5.026538 5.223932 6.057697 15 H 4.458877 5.657834 6.621218 6.057696 7.606911 16 H 4.006796 4.525095 5.683831 4.661157 6.549488 11 12 13 14 15 11 H 0.000000 12 C 4.525094 0.000000 13 C 5.683830 1.355200 0.000000 14 H 4.661157 1.070000 2.105120 0.000000 15 H 6.549488 2.105120 1.070000 2.425200 0.000000 16 H 5.898804 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455164 0.316238 0.534527 2 6 0 0.455164 -0.316238 -0.534527 3 1 0 -0.548759 -0.352706 1.364378 4 1 0 -0.027299 1.238989 0.866733 5 1 0 0.027299 -1.238989 -0.866733 6 1 0 0.548759 0.352706 -1.364378 7 6 0 1.846592 -0.583422 0.068914 8 6 0 2.809078 0.368136 0.000167 9 1 0 2.053432 -1.520366 0.542467 10 1 0 3.775850 0.182494 0.419440 11 1 0 2.602238 1.305081 -0.473384 12 6 0 -1.846592 0.583422 -0.068914 13 6 0 -2.809078 -0.368136 -0.000167 14 1 0 -2.053432 1.520366 -0.542467 15 1 0 -3.775849 -0.182495 -0.419441 16 1 0 -2.602238 -1.305081 0.473385 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781215 1.4814250 1.4308005 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 213.8816348076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.682792766 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464798 0.228475 0.393246 0.385362 -0.045927 -0.045782 2 C 0.228475 5.464798 -0.045782 -0.045927 0.385362 0.393246 3 H 0.393246 -0.045782 0.484753 -0.021018 -0.000956 0.002953 4 H 0.385362 -0.045927 -0.021018 0.490856 0.003177 -0.000956 5 H -0.045927 0.385362 -0.000956 0.003177 0.490856 -0.021018 6 H -0.045782 0.393246 0.002953 -0.000956 -0.021018 0.484753 7 C -0.089980 0.272702 0.000097 -0.000584 -0.041896 -0.044343 8 C 0.000046 -0.089784 0.000362 0.002371 0.002573 -0.000156 9 H 0.001006 -0.030732 0.000419 0.000094 -0.001198 0.001585 10 H -0.000052 0.002482 -0.000002 -0.000016 -0.000052 0.000046 11 H 0.000287 -0.001955 0.000008 0.000379 0.000056 0.001547 12 C 0.272702 -0.089980 -0.044343 -0.041896 -0.000584 0.000097 13 C -0.089784 0.000046 -0.000156 0.002573 0.002371 0.000362 14 H -0.030732 0.001006 0.001585 -0.001198 0.000094 0.000419 15 H 0.002482 -0.000052 0.000046 -0.000052 -0.000016 -0.000002 16 H -0.001955 0.000287 0.001547 0.000056 0.000379 0.000008 7 8 9 10 11 12 1 C -0.089980 0.000046 0.001006 -0.000052 0.000287 0.272702 2 C 0.272702 -0.089784 -0.030732 0.002482 -0.001955 -0.089980 3 H 0.000097 0.000362 0.000419 -0.000002 0.000008 -0.044343 4 H -0.000584 0.002371 0.000094 -0.000016 0.000379 -0.041896 5 H -0.041896 0.002573 -0.001198 -0.000052 0.000056 -0.000584 6 H -0.044343 -0.000156 0.001585 0.000046 0.001547 0.000097 7 C 5.308908 0.525242 0.399712 -0.050236 -0.054357 0.005603 8 C 0.525242 5.224010 -0.039499 0.394136 0.400323 -0.000057 9 H 0.399712 -0.039499 0.444470 -0.001311 0.001980 -0.000038 10 H -0.050236 0.394136 -0.001311 0.463025 -0.018968 0.000001 11 H -0.054357 0.400323 0.001980 -0.018968 0.464663 -0.000009 12 C 0.005603 -0.000057 -0.000038 0.000001 -0.000009 5.308908 13 C -0.000057 -0.000001 0.000002 0.000000 0.000000 0.525242 14 H -0.000038 0.000002 0.000000 0.000000 0.000000 0.399712 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050236 16 H -0.000009 0.000000 0.000000 0.000000 0.000000 -0.054357 13 14 15 16 1 C -0.089784 -0.030732 0.002482 -0.001955 2 C 0.000046 0.001006 -0.000052 0.000287 3 H -0.000156 0.001585 0.000046 0.001547 4 H 0.002573 -0.001198 -0.000052 0.000056 5 H 0.002371 0.000094 -0.000016 0.000379 6 H 0.000362 0.000419 -0.000002 0.000008 7 C -0.000057 -0.000038 0.000001 -0.000009 8 C -0.000001 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.525242 0.399712 -0.050236 -0.054357 13 C 5.224010 -0.039499 0.394136 0.400323 14 H -0.039499 0.444470 -0.001311 0.001980 15 H 0.394136 -0.001311 0.463025 -0.018968 16 H 0.400323 0.001980 -0.018968 0.464663 Mulliken charges: 1 1 C -0.444192 2 C -0.444192 3 H 0.227241 4 H 0.226779 5 H 0.226779 6 H 0.227241 7 C -0.230766 8 C -0.419567 9 H 0.223511 10 H 0.210947 11 H 0.206047 12 C -0.230766 13 C -0.419567 14 H 0.223511 15 H 0.210947 16 H 0.206047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009828 2 C 0.009828 7 C -0.007255 8 C -0.002573 12 C -0.007255 13 C -0.002573 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3400 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8604 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9264 XXXZ= 37.6925 YYYX= -0.9678 YYYZ= -5.5100 ZZZX= 0.2324 ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660 XXYZ= -13.8335 YYXZ= 1.2656 ZZXY= 0.3483 N-N= 2.138816348076D+02 E-N=-9.658678915321D+02 KE= 2.311264550213D+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 -0.000985005 0.030547153 0.005632039 2 6 0.000984941 -0.030547164 -0.005632033 3 1 -0.004588683 -0.005075015 -0.006319626 4 1 -0.002080474 -0.007473495 0.006102260 5 1 0.002080477 0.007473487 -0.006102260 6 1 0.004588685 0.005075011 0.006319623 7 6 0.009378333 -0.005142044 0.053754503 8 6 -0.008502852 0.019501013 -0.050355268 9 1 -0.001701201 0.001104750 -0.004045495 10 1 -0.000195306 -0.002396186 0.005476503 11 1 0.002205196 -0.002302933 0.004339556 12 6 -0.009378358 0.005142043 -0.053754504 13 6 0.008502966 -0.019500979 0.050355271 14 1 0.001701251 -0.001104733 0.004045493 15 1 0.000195206 0.002396151 -0.005476502 16 1 -0.002205177 0.002302940 -0.004339561 ------------------------------------------------------------------- Cartesian Forces: Max 0.053754504 RMS 0.017353458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043056468 RMS 0.008787303 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36723018D-02 EMin= 2.36824038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634194 RMS(Int)= 0.00113161 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904 R2 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R3 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R4 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R5 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R7 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R8 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R9 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R10 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R11 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R12 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R13 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R14 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 A1 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A2 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A3 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A4 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A5 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A6 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A7 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A8 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A11 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A12 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A13 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A14 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A15 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A16 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A17 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A19 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A20 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A23 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03240 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D6 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D7 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D8 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D11 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D12 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D13 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D14 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D15 0.52360 0.00155 0.00000 0.06303 0.06303 0.58663 D16 -1.57080 -0.00111 0.00000 -0.02859 -0.02858 -1.59938 D17 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D18 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D19 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D20 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D21 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D22 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D23 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D24 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D25 -3.14159 -0.00060 0.00000 -0.00865 -0.00844 3.13316 D26 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D27 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D28 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 D29 3.14159 0.00060 0.00000 0.00865 0.00844 -3.13316 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.157199 0.001800 NO RMS Displacement 0.045770 0.001200 NO Predicted change in Energy=-7.325642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708131 1.997689 -0.004792 2 6 0 0.847047 1.983778 0.005193 3 1 0 -1.075076 1.478447 -0.880854 4 1 0 -1.056583 1.468725 0.873290 5 1 0 1.195500 2.512742 -0.872889 6 1 0 1.213993 2.503021 0.881255 7 6 0 1.389524 0.561142 0.009569 8 6 0 1.668590 -0.100349 1.110086 9 1 0 1.515173 0.080376 -0.942337 10 1 0 2.014359 -1.115489 1.079746 11 1 0 1.558325 0.361271 2.072744 12 6 0 -1.250608 3.420326 -0.009168 13 6 0 -1.529673 4.081816 -1.109685 14 1 0 -1.376257 3.901091 0.942738 15 1 0 -1.875443 5.096956 -1.079345 16 1 0 -1.419409 3.620197 -2.072343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555272 0.000000 3 H 1.082473 2.176005 0.000000 4 H 1.082705 2.154688 1.754269 0.000000 5 H 2.154688 1.082705 2.495064 3.034962 0.000000 6 H 2.176005 1.082473 3.065064 2.495065 1.754269 7 C 2.542445 1.522562 2.776429 2.748302 2.150610 8 C 3.360582 2.497861 3.739538 3.153511 3.314250 9 H 3.081908 2.228709 2.944108 3.440632 2.454266 10 H 4.275517 3.481773 4.485205 4.018890 4.200878 11 H 3.482936 2.722722 4.111767 3.082676 3.665682 12 C 1.522562 2.542445 2.135777 2.150610 2.748302 13 C 2.497861 3.360582 2.652651 3.314250 3.153511 14 H 2.228709 3.081908 3.047196 2.454266 3.440632 15 H 3.481773 4.275517 3.711280 4.200878 4.018889 16 H 2.722722 3.482936 2.474935 3.665682 3.082676 6 7 8 9 10 6 H 0.000000 7 C 2.135777 0.000000 8 C 2.652651 1.313996 0.000000 9 H 3.047196 1.073801 2.066069 0.000000 10 H 3.711280 2.084896 1.072841 2.401687 0.000000 11 H 2.474935 2.079696 1.073294 3.028445 1.837071 12 C 2.776429 3.891732 4.708459 4.435720 5.693800 13 C 3.739538 4.708459 5.713736 5.030966 6.660762 14 H 2.944108 4.435720 5.030966 5.148955 6.056494 15 H 4.485205 5.693800 6.660763 6.056494 7.641120 16 H 4.111767 4.645673 5.788441 4.734872 6.644784 11 12 13 14 15 11 H 0.000000 12 C 4.645673 0.000000 13 C 5.788441 1.313996 0.000000 14 H 4.734872 1.073801 2.066069 0.000000 15 H 6.644784 2.084896 1.072841 2.401687 0.000000 16 H 6.055514 2.079696 1.073294 3.028445 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483477 0.298523 0.530897 2 6 0 0.483477 -0.298523 -0.530897 3 1 0 -0.572125 -0.379310 1.370201 4 1 0 -0.059595 1.228056 0.889425 5 1 0 0.059595 -1.228056 -0.889425 6 1 0 0.572125 0.379310 -1.370201 7 6 0 1.867189 -0.544994 0.054584 8 6 0 2.836398 0.341197 0.011165 9 1 0 2.030927 -1.483489 0.550028 10 1 0 3.788994 0.150617 0.466386 11 1 0 2.699253 1.283070 -0.484847 12 6 0 -1.867189 0.544994 -0.054584 13 6 0 -2.836398 -0.341197 -0.011165 14 1 0 -2.030927 1.483489 -0.550028 15 1 0 -3.788994 -0.150617 -0.466386 16 1 0 -2.699253 -1.283070 0.484848 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933540 1.4502581 1.4100082 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 214.1884129467 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005219 0.001938 0.000636 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722744. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.690191656 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774159 0.006532032 0.002513338 2 6 0.001774181 -0.006532039 -0.002513343 3 1 0.001326147 -0.002197054 -0.000606026 4 1 -0.001051672 -0.001164743 -0.000351123 5 1 0.001051669 0.001164750 0.000351123 6 1 -0.001326149 0.002197059 0.000606030 7 6 -0.003683304 0.005837709 -0.000212562 8 6 0.000915182 -0.000632887 -0.000790851 9 1 -0.001500144 0.000570173 -0.002228965 10 1 0.000532421 -0.000094955 0.002349509 11 1 0.000758582 -0.001944813 0.002369519 12 6 0.003683280 -0.005837718 0.000212565 13 6 -0.000915219 0.000632876 0.000790854 14 1 0.001500159 -0.000570168 0.002228963 15 1 -0.000532410 0.000094959 -0.002349511 16 1 -0.000758562 0.001944821 -0.002369520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006532039 RMS 0.002367789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005103999 RMS 0.001802286 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= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0250D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10042304D-03 EMin= 2.34382089D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375071 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337790 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R2 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R3 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R4 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R5 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R6 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R7 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R8 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R9 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R10 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R11 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R12 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R13 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R14 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R15 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 A1 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A2 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A3 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A4 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A5 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A6 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A7 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A8 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A11 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A12 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A13 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A14 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A15 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A16 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A17 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A19 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A20 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A23 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.03240 0.00098 0.00086 0.01425 0.01511 -1.01730 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D6 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D7 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D8 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D11 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D12 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D13 2.65628 0.00104 0.00224 0.13793 0.14021 2.79649 D14 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D15 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D16 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D17 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D18 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D19 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D20 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D21 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D22 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D23 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D24 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D25 3.13316 -0.00003 -0.00049 -0.00521 -0.00575 3.12741 D26 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D27 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D28 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D29 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.263962 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705403 2.010624 -0.052258 2 6 0 0.844319 1.970844 0.052659 3 1 0 -1.016960 1.505800 -0.960995 4 1 0 -1.115651 1.459608 0.787281 5 1 0 1.254567 2.521860 -0.786880 6 1 0 1.155876 2.475667 0.961395 7 6 0 1.355899 0.547781 0.048478 8 6 0 1.714874 -0.115736 1.126082 9 1 0 1.397748 0.067398 -0.913909 10 1 0 2.051355 -1.134024 1.081027 11 1 0 1.698008 0.336369 2.101670 12 6 0 -1.216983 3.433686 -0.048077 13 6 0 -1.575958 4.097203 -1.125681 14 1 0 -1.258832 3.914069 0.914310 15 1 0 -1.912438 5.115491 -1.080627 16 1 0 -1.559091 3.645099 -2.101269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553779 0.000000 3 H 1.085226 2.169820 0.000000 4 H 1.084780 2.154649 1.751668 0.000000 5 H 2.154649 1.084780 2.494500 3.037153 0.000000 6 H 2.169820 1.085226 3.058994 2.494500 1.751668 7 C 2.529629 1.512230 2.750872 2.736022 2.145945 8 C 3.430398 2.502782 3.801077 3.257049 3.290625 9 H 2.990286 2.205367 2.811056 3.339082 2.461914 10 H 4.332765 3.486356 4.533551 4.104039 4.182037 11 H 3.635784 2.756581 4.256588 3.302418 3.649210 12 C 1.512230 2.529629 2.142468 2.145945 2.736022 13 C 2.502782 3.430398 2.656119 3.290625 3.257048 14 H 2.205367 2.990286 3.061867 2.461914 3.339082 15 H 3.486356 4.332765 3.721029 4.182037 4.104039 16 H 2.756581 3.635783 2.484096 3.649210 3.302418 6 7 8 9 10 6 H 0.000000 7 C 2.142468 0.000000 8 C 2.656119 1.315426 0.000000 9 H 3.061867 1.076433 2.072599 0.000000 10 H 3.721029 2.092435 1.073387 2.418757 0.000000 11 H 2.484095 2.092207 1.075386 3.042403 1.824450 12 C 2.750872 3.867492 4.751087 4.349526 5.728951 13 C 3.801077 4.751087 5.800764 5.012694 6.737410 14 H 2.811056 4.349526 5.012694 5.019630 6.038905 15 H 4.533550 5.728951 6.737410 6.038905 7.709788 16 H 4.256587 4.765707 5.939572 4.790894 6.782503 11 12 13 14 15 11 H 0.000000 12 C 4.765707 0.000000 13 C 5.939573 1.315426 0.000000 14 H 4.790895 1.076433 2.072599 0.000000 15 H 6.782503 2.092435 1.073387 2.418757 0.000000 16 H 6.262675 2.092207 1.075386 3.042403 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505149 0.149226 0.571064 2 6 0 0.505149 -0.149226 -0.571064 3 1 0 -0.591380 -0.722779 1.211289 4 1 0 -0.107060 0.960136 1.171645 5 1 0 0.107060 -0.960136 -1.171645 6 1 0 0.591380 0.722779 -1.211289 7 6 0 1.861907 -0.521911 -0.016852 8 6 0 2.883889 0.302463 0.062565 9 1 0 1.958806 -1.530252 0.347245 10 1 0 3.824294 0.003186 0.484740 11 1 0 2.826922 1.312311 -0.302699 12 6 0 -1.861907 0.521911 0.016852 13 6 0 -2.883889 -0.302463 -0.062566 14 1 0 -1.958805 1.530252 -0.347245 15 1 0 -3.824294 -0.003186 -0.484740 16 1 0 -2.826922 -1.312311 0.302698 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802814 1.4146248 1.3897488 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 213.8222184581 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 -0.099494 0.001959 0.002979 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722578. 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) = -231.691742973 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000755970 0.000179823 -0.000684394 2 6 0.000755963 -0.000179826 0.000684397 3 1 0.000514063 0.000333076 0.000130209 4 1 -0.000434633 0.000313035 -0.000397384 5 1 0.000434634 -0.000313037 0.000397384 6 1 -0.000514064 -0.000333075 -0.000130209 7 6 -0.000050307 0.001934353 -0.000925826 8 6 0.001372040 -0.000263876 0.001078355 9 1 -0.001067932 -0.000418261 0.000136192 10 1 -0.000191473 -0.000070248 -0.000078097 11 1 -0.000246340 -0.000170998 -0.000289754 12 6 0.000050329 -0.001934343 0.000925821 13 6 -0.001372010 0.000263888 -0.001078359 14 1 0.001067916 0.000418256 -0.000136190 15 1 0.000191462 0.000070244 0.000078099 16 1 0.000246321 0.000170991 0.000289756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934353 RMS 0.000682551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091785 RMS 0.000381389 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 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20606 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62013 RFO step: Lambda=-8.48768205D-04 EMin= 1.67936655D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832633 RMS(Int)= 0.00796056 Iteration 2 RMS(Cart)= 0.00865465 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R2 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R3 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R4 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R5 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R6 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R7 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R8 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R9 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R10 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R11 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R12 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R13 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R14 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R15 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 A1 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A2 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A3 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A4 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A5 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A6 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A7 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A8 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A11 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A12 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A13 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A14 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A15 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A16 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A17 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A19 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A20 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A23 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D6 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D7 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D8 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D11 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D12 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D13 2.79649 0.00056 0.08593 0.13650 0.22245 3.01894 D14 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D15 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D16 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D17 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D18 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D19 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D20 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D21 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D22 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D23 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D24 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D25 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D26 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D27 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D28 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D29 -3.12741 -0.00033 0.00352 -0.02655 -0.02301 3.13276 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.338962 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697802 2.026234 -0.121320 2 6 0 0.836719 1.955233 0.121720 3 1 0 -0.932554 1.563957 -1.074722 4 1 0 -1.190489 1.448211 0.653371 5 1 0 1.329406 2.533256 -0.652970 6 1 0 1.071471 2.417510 1.075123 7 6 0 1.325470 0.530188 0.094763 8 6 0 1.784753 -0.127207 1.138696 9 1 0 1.240446 0.030839 -0.855862 10 1 0 2.084740 -1.156241 1.077869 11 1 0 1.877379 0.332497 2.106282 12 6 0 -1.186553 3.451279 -0.094362 13 6 0 -1.645837 4.108674 -1.138295 14 1 0 -1.101530 3.950628 0.856263 15 1 0 -1.945824 5.137708 -1.077468 16 1 0 -1.738463 3.648970 -2.105881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555270 0.000000 3 H 1.085258 2.171382 0.000000 4 H 1.084895 2.156223 1.751067 0.000000 5 H 2.156223 1.084895 2.496774 3.038704 0.000000 6 H 2.171382 1.085258 3.060475 2.496774 1.751067 7 C 2.525564 1.506771 2.745004 2.735847 2.138083 8 C 3.519663 2.503910 3.891403 3.401404 3.239672 9 H 2.877145 2.195895 2.668386 3.193145 2.512204 10 H 4.394171 3.486122 4.597520 4.206007 4.144722 11 H 3.802961 2.766718 4.419390 3.573175 3.571707 12 C 1.506771 2.525564 2.141870 2.138083 2.735847 13 C 2.503910 3.519663 2.643558 3.239672 3.401404 14 H 2.195895 2.877145 3.074647 2.512204 3.193145 15 H 3.486122 4.394172 3.714622 4.144722 4.206008 16 H 2.766718 3.802961 2.461718 3.571706 3.573176 6 7 8 9 10 6 H 0.000000 7 C 2.141870 0.000000 8 C 2.643558 1.316399 0.000000 9 H 3.074647 1.077156 2.073526 0.000000 10 H 3.714622 2.094525 1.073593 2.421014 0.000000 11 H 2.461718 2.095208 1.075234 3.044828 1.821256 12 C 2.745004 3.857305 4.811928 4.262583 5.771025 13 C 3.891403 4.811929 5.907311 5.003912 6.822604 14 H 2.668386 4.262584 5.003912 4.876574 6.023416 15 H 4.597521 5.771025 6.822604 6.023416 7.778478 16 H 4.419390 4.894621 6.099167 4.850497 6.916878 11 12 13 14 15 11 H 0.000000 12 C 4.894621 0.000000 13 C 6.099167 1.316399 0.000000 14 H 4.850497 1.077156 2.073526 0.000000 15 H 6.916878 2.094525 1.073593 2.421014 0.000000 16 H 6.466500 2.095208 1.075234 3.044828 1.821256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535835 -0.133049 0.547627 2 6 0 0.535835 0.133049 -0.547627 3 1 0 -0.632931 -1.202694 0.703243 4 1 0 -0.185524 0.302961 1.477236 5 1 0 0.185524 -0.302961 -1.477236 6 1 0 0.632931 1.202694 -0.703243 7 6 0 1.864752 -0.464353 -0.163636 8 6 0 2.941379 0.229349 0.140595 9 1 0 1.887799 -1.539646 -0.104634 10 1 0 3.855836 -0.242144 0.447298 11 1 0 2.956959 1.303785 0.102195 12 6 0 -1.864752 0.464353 0.163635 13 6 0 -2.941380 -0.229349 -0.140595 14 1 0 -1.887799 1.539646 0.104634 15 1 0 -3.855836 0.242144 -0.447298 16 1 0 -2.956959 -1.303785 -0.102195 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878116 1.3742053 1.3586210 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 213.3158409342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980009 -0.198916 0.002126 0.003254 Ang= -22.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722318. 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) = -231.692433377 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295921 -0.001747551 0.000333247 2 6 -0.000295900 0.001747558 -0.000333254 3 1 0.000029467 0.000770476 0.000075694 4 1 -0.000223448 -0.000212242 0.000314566 5 1 0.000223446 0.000212246 -0.000314565 6 1 -0.000029466 -0.000770477 -0.000075696 7 6 -0.001358159 -0.001644504 0.001006287 8 6 0.000091446 -0.000332799 0.000780229 9 1 0.000578137 0.000012403 0.000145638 10 1 0.000476255 0.000289992 -0.000841100 11 1 -0.000238105 0.000483050 -0.000592329 12 6 0.001358112 0.001644488 -0.001006274 13 6 -0.000091494 0.000332782 -0.000780216 14 1 -0.000578111 -0.000012394 -0.000145645 15 1 -0.000476231 -0.000289986 0.000841095 16 1 0.000238131 -0.000483042 0.000592323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747558 RMS 0.000717371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972187 RMS 0.000424383 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 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55345925D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03528976 RMS(Int)= 0.00047687 Iteration 2 RMS(Cart)= 0.00078243 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R2 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R3 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R4 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R5 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R6 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R7 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R8 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R9 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R10 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R11 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R12 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R13 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R14 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R15 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 A1 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A2 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A3 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A4 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A5 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A6 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A7 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A8 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A11 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A12 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A13 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A14 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A15 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A16 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A17 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A19 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A20 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A23 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D6 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D7 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D8 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.95232 0.00032 -0.00501 0.07836 0.07336 2.02568 D11 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D12 -0.16824 0.00035 -0.00492 0.08128 0.07637 -0.09187 D13 3.01894 -0.00029 -0.00548 0.03740 0.03190 3.05084 D14 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D15 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98057 D16 -1.95232 -0.00032 0.00501 -0.07836 -0.07336 -2.02568 D17 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D18 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D19 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D20 0.16824 -0.00035 0.00492 -0.08128 -0.07637 0.09187 D21 -3.01894 0.00029 0.00548 -0.03740 -0.03190 -3.05084 D22 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D23 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D24 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D25 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D26 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D27 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D28 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D29 3.13276 0.00038 0.00057 0.02276 0.02331 -3.12711 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.084312 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693675 2.038419 -0.139797 2 6 0 0.832591 1.943049 0.140198 3 1 0 -0.910812 1.594046 -1.105163 4 1 0 -1.215347 1.458986 0.615519 5 1 0 1.354263 2.522482 -0.615118 6 1 0 1.049728 2.387421 1.105564 7 6 0 1.303217 0.510670 0.113535 8 6 0 1.800911 -0.137096 1.144751 9 1 0 1.209931 0.010119 -0.835435 10 1 0 2.121149 -1.159156 1.072476 11 1 0 1.921994 0.331730 2.104147 12 6 0 -1.164301 3.470797 -0.113134 13 6 0 -1.661994 4.118563 -1.144351 14 1 0 -1.071014 3.971349 0.835836 15 1 0 -1.982232 5.140624 -1.072075 16 1 0 -1.783078 3.649738 -2.103746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554663 0.000000 3 H 1.084688 2.170755 0.000000 4 H 1.085535 2.157382 1.752635 0.000000 5 H 2.157382 1.085535 2.496538 3.041116 0.000000 6 H 2.170755 1.084688 3.059489 2.496538 1.752635 7 C 2.527008 1.507948 2.749700 2.737600 2.140310 8 C 3.550476 2.504750 3.925863 3.453313 3.220246 9 H 2.867338 2.197831 2.660663 3.175918 2.526131 10 H 4.429144 3.486144 4.638428 4.265639 4.121959 11 H 3.845750 2.764100 4.462948 3.650977 3.537812 12 C 1.507948 2.527008 2.137890 2.140310 2.737600 13 C 2.504750 3.550476 2.634198 3.220246 3.453313 14 H 2.197831 2.867338 3.073225 2.526131 3.175918 15 H 3.486144 4.429144 3.705031 4.121959 4.265639 16 H 2.764100 3.845750 2.446198 3.537812 3.650977 6 7 8 9 10 6 H 0.000000 7 C 2.137890 0.000000 8 C 2.634198 1.315563 0.000000 9 H 3.073225 1.076939 2.071731 0.000000 10 H 3.705031 2.092104 1.073492 2.416122 0.000000 11 H 2.446198 2.092234 1.074662 3.041646 1.823938 12 C 2.749700 3.860360 4.836491 4.258520 5.799683 13 C 3.925863 4.836491 5.944941 5.022220 6.861546 14 H 2.660663 4.258520 5.022220 4.866950 6.047147 15 H 4.638428 5.799683 6.861546 6.047147 7.818188 16 H 4.462948 4.929026 6.143111 4.879912 6.961094 11 12 13 14 15 11 H 0.000000 12 C 4.929026 0.000000 13 C 6.143112 1.315563 0.000000 14 H 4.879912 1.076939 2.071731 0.000000 15 H 6.961094 2.092104 1.073492 2.416122 0.000000 16 H 6.514837 2.092234 1.074662 3.041646 1.823938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547332 -0.190257 0.518145 2 6 0 0.547332 0.190257 -0.518145 3 1 0 -0.652608 -1.269340 0.550451 4 1 0 -0.217398 0.139036 1.498501 5 1 0 0.217398 -0.139036 -1.498500 6 1 0 0.652608 1.269340 -0.550451 7 6 0 1.869587 -0.447433 -0.173325 8 6 0 2.961102 0.211709 0.150454 9 1 0 1.886399 -1.523830 -0.203078 10 1 0 3.878757 -0.291795 0.388736 11 1 0 2.987636 1.285679 0.178426 12 6 0 -1.869587 0.447433 0.173325 13 6 0 -2.961102 -0.211709 -0.150454 14 1 0 -1.886399 1.523830 0.203078 15 1 0 -3.878757 0.291795 -0.388736 16 1 0 -2.987636 -1.285679 -0.178426 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434400 1.3612742 1.3434150 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 213.0734252160 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999067 -0.043184 0.000652 0.000700 Ang= -4.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692495375 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769278 0.000214565 -0.000095424 2 6 -0.001769303 -0.000214566 0.000095433 3 1 -0.000026306 0.000013324 -0.000045927 4 1 -0.000190388 0.000344240 0.000096177 5 1 0.000190392 -0.000344247 -0.000096179 6 1 0.000026305 -0.000013325 0.000045928 7 6 0.001638729 0.000437925 -0.001170259 8 6 0.000873380 -0.000242405 0.000693684 9 1 -0.000553213 -0.000191996 0.000111485 10 1 -0.000452534 -0.000054286 -0.000041672 11 1 -0.000403527 -0.000036895 0.000099552 12 6 -0.001638680 -0.000437909 0.001170244 13 6 -0.000873350 0.000242417 -0.000693695 14 1 0.000553191 0.000191989 -0.000111478 15 1 0.000452517 0.000054280 0.000041676 16 1 0.000403509 0.000036889 -0.000099546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769303 RMS 0.000633796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902982 RMS 0.000318848 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 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99865313D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64484 0.34092 0.01424 Iteration 1 RMS(Cart)= 0.01230821 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R2 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R3 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R4 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R5 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R7 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R8 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R9 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R10 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R11 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R12 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R13 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R14 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R15 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 A1 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A2 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A3 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A4 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A5 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A6 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A7 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A8 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A11 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A12 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A13 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A14 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A15 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A16 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A17 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A19 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A20 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A23 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D6 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02772 D7 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D8 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99916 D11 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D12 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D13 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D14 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D15 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D16 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99916 D17 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D18 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D19 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D20 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D21 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D22 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D23 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D24 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D25 3.12711 0.00059 0.00795 0.00797 0.01592 -3.14016 D26 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D27 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D28 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D29 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.037655 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694718 2.035527 -0.132282 2 6 0 0.833634 1.945940 0.132683 3 1 0 -0.919480 1.587276 -1.094066 4 1 0 -1.207736 1.457500 0.629984 5 1 0 1.346652 2.523967 -0.629583 6 1 0 1.058397 2.394192 1.094467 7 6 0 1.312596 0.515242 0.106143 8 6 0 1.797816 -0.134291 1.143058 9 1 0 1.222168 0.013422 -0.842424 10 1 0 2.112703 -1.158114 1.073932 11 1 0 1.902068 0.331899 2.105743 12 6 0 -1.173679 3.466225 -0.105742 13 6 0 -1.658900 4.115759 -1.142657 14 1 0 -1.083251 3.968045 0.842825 15 1 0 -1.973786 5.139582 -1.073531 16 1 0 -1.763152 3.649568 -2.105342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553735 0.000000 3 H 1.084656 2.169554 0.000000 4 H 1.085519 2.157098 1.752793 0.000000 5 H 2.157098 1.085519 2.495695 3.041177 0.000000 6 H 2.169554 1.084656 3.058233 2.495695 1.752793 7 C 2.529312 1.508975 2.751712 2.741228 2.139493 8 C 3.542221 2.505567 3.918191 3.439533 3.226786 9 H 2.875354 2.199185 2.669643 3.187127 2.522625 10 H 4.419944 3.486706 4.629418 4.250157 4.128744 11 H 3.828107 2.763991 4.447009 3.621563 3.549036 12 C 1.508975 2.529312 2.138189 2.139493 2.741228 13 C 2.505567 3.542221 2.634830 3.226786 3.439533 14 H 2.199185 2.875354 3.073505 2.522625 3.187127 15 H 3.486706 4.419944 3.705518 4.128744 4.250157 16 H 2.763991 3.828107 2.446939 3.549036 3.621563 6 7 8 9 10 6 H 0.000000 7 C 2.138189 0.000000 8 C 2.634830 1.316255 0.000000 9 H 3.073505 1.076931 2.072518 0.000000 10 H 3.705518 2.092106 1.073380 2.416189 0.000000 11 H 2.446939 2.092724 1.074692 3.042265 1.824594 12 C 2.751712 3.864552 4.832495 4.266689 5.794519 13 C 3.918191 4.832495 5.936018 5.021938 6.852152 14 H 2.669643 4.266689 5.021938 4.877916 6.045250 15 H 4.629418 5.794519 6.852152 6.045250 7.808455 16 H 4.447009 4.916796 6.127821 4.871207 6.945778 11 12 13 14 15 11 H 0.000000 12 C 4.916796 0.000000 13 C 6.127821 1.316255 0.000000 14 H 4.871207 1.076931 2.072518 0.000000 15 H 6.945778 2.092106 1.073380 2.416189 0.000000 16 H 6.494151 2.092724 1.074692 3.042265 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543866 -0.167124 0.528963 2 6 0 0.543866 0.167124 -0.528963 3 1 0 -0.648779 -1.243755 0.608570 4 1 0 -0.208785 0.204642 1.492220 5 1 0 0.208785 -0.204642 -1.492220 6 1 0 0.648779 1.243755 -0.608570 7 6 0 1.870456 -0.454838 -0.167952 8 6 0 2.956266 0.219733 0.145889 9 1 0 1.891288 -1.531544 -0.160998 10 1 0 3.873190 -0.272455 0.408849 11 1 0 2.974127 1.294262 0.151505 12 6 0 -1.870456 0.454838 0.167952 13 6 0 -2.956266 -0.219733 -0.145889 14 1 0 -1.891288 1.531544 0.160998 15 1 0 -3.873190 0.272455 -0.408849 16 1 0 -2.974127 -1.294262 -0.151505 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889953 1.3636990 1.3465956 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 213.0729203622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.017394 -0.000143 -0.000352 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534140 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000498178 0.000014205 -0.000126570 2 6 -0.000498176 -0.000014206 0.000126569 3 1 -0.000113835 -0.000027087 -0.000046687 4 1 -0.000043197 0.000068206 -0.000004074 5 1 0.000043197 -0.000068205 0.000004074 6 1 0.000113835 0.000027088 0.000046687 7 6 0.000133032 0.000010388 0.000002406 8 6 -0.000187440 0.000068154 0.000007568 9 1 0.000020726 0.000020535 -0.000018524 10 1 -0.000017898 0.000002928 -0.000030920 11 1 0.000087559 0.000040520 -0.000054960 12 6 -0.000133036 -0.000010389 -0.000002404 13 6 0.000187446 -0.000068152 -0.000007569 14 1 -0.000020726 -0.000020535 0.000018524 15 1 0.000017897 -0.000002928 0.000030920 16 1 -0.000087562 -0.000040521 0.000054961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498178 RMS 0.000122350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291072 RMS 0.000065919 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 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13002 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69039418D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89551 0.06141 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122411 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R2 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R3 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R4 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R5 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R6 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R7 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R8 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R9 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R10 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R11 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R12 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R13 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R14 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R15 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 A1 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A2 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A3 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A4 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A5 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A6 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A7 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A8 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A11 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A12 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A13 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A14 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A15 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A16 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A17 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A19 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A20 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A23 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D6 1.02772 0.00006 0.00007 0.00116 0.00123 1.02896 D7 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D8 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.99916 0.00003 0.00077 0.00068 0.00145 2.00060 D11 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D12 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11890 D13 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D14 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D15 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D16 -1.99916 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D17 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D18 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D19 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D20 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11890 D21 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D22 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D23 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D24 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D25 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D26 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D27 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D28 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D29 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004178 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694260 2.035580 -0.133238 2 6 0 0.833176 1.945887 0.133639 3 1 0 -0.918913 1.587752 -1.095344 4 1 0 -1.208410 1.457834 0.628448 5 1 0 1.347327 2.523633 -0.628047 6 1 0 1.057829 2.393716 1.095745 7 6 0 1.312319 0.515422 0.106383 8 6 0 1.797550 -0.134147 1.143171 9 1 0 1.221111 0.013696 -0.842168 10 1 0 2.112038 -1.158058 1.073778 11 1 0 1.904279 0.332810 2.105177 12 6 0 -1.173403 3.466045 -0.105982 13 6 0 -1.658634 4.115614 -1.142770 14 1 0 -1.082195 3.967772 0.842569 15 1 0 -1.973122 5.139525 -1.073377 16 1 0 -1.765363 3.648657 -2.104777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 H 1.084743 2.169902 0.000000 4 H 1.085498 2.156642 1.752754 0.000000 5 H 2.156642 1.085498 2.496013 3.040805 0.000000 6 H 2.169902 1.084743 3.059078 2.496013 1.752754 7 C 2.528766 1.508824 2.751806 2.741308 2.138580 8 C 3.542041 2.505137 3.918553 3.440224 3.225478 9 H 2.873890 2.199103 2.668605 3.186036 2.522214 10 H 4.419448 3.486233 4.629387 4.250481 4.127450 11 H 3.829143 2.763375 4.448441 3.624258 3.546889 12 C 1.508824 2.528766 2.138128 2.138580 2.741308 13 C 2.505137 3.542041 2.634298 3.225478 3.440224 14 H 2.199103 2.873890 3.073543 2.522214 3.186036 15 H 3.486233 4.419448 3.704988 4.127450 4.250481 16 H 2.763375 3.829143 2.445969 3.546889 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076939 2.072610 0.000000 10 H 3.704988 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751806 3.863947 4.832011 4.265488 5.793814 13 C 3.918553 4.832011 5.935588 5.020859 6.851472 14 H 2.668605 4.265488 5.020859 4.876297 6.044064 15 H 4.629387 5.793814 6.851472 6.044064 7.807583 16 H 4.448441 4.917165 6.128060 4.870950 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 C 6.128060 1.316176 0.000000 14 H 4.870950 1.076939 2.072610 0.000000 15 H 6.945643 2.091875 1.073365 2.416114 0.000000 16 H 6.494985 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 1 0 -0.649299 -1.246365 0.603717 4 1 0 -0.209849 0.198909 1.492656 5 1 0 0.209849 -0.198909 -1.492656 6 1 0 0.649299 1.246365 -0.603717 7 6 0 1.870168 -0.454291 -0.169159 8 6 0 2.956062 0.219074 0.146646 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 2.974818 1.293553 0.152921 12 6 0 -1.870168 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164872 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974818 -1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 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 213.0951840801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3\Phy Comp\Part 1\app\anti 2 HF\Anti_2_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001605 0.000018 0.000032 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535162 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000112711 -0.000000680 0.000082287 2 6 -0.000112712 0.000000680 -0.000082287 3 1 -0.000003241 -0.000004962 0.000003330 4 1 -0.000022168 -0.000048476 0.000004202 5 1 0.000022168 0.000048475 -0.000004201 6 1 0.000003241 0.000004962 -0.000003330 7 6 -0.000043791 -0.000053589 0.000084607 8 6 0.000065180 0.000028613 -0.000057704 9 1 0.000000098 0.000009404 0.000002457 10 1 -0.000001657 -0.000011859 0.000012624 11 1 -0.000035760 -0.000015404 0.000002592 12 6 0.000043792 0.000053589 -0.000084607 13 6 -0.000065183 -0.000028614 0.000057705 14 1 -0.000000098 -0.000009404 -0.000002457 15 1 0.000001658 0.000011859 -0.000012624 16 1 0.000035762 0.000015405 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112712 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109941 RMS 0.000021751 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 4 5 6 7 DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5134D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.99959089D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85042 0.16600 -0.00620 -0.00863 -0.00159 Iteration 1 RMS(Cart)= 0.00023455 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R2 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R3 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R4 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R5 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R7 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R8 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R9 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R12 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R13 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R14 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 A1 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A2 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A3 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A4 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A5 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A6 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A7 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A8 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A11 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A12 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A13 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A14 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A15 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A16 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A17 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A19 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A20 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A23 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D6 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D7 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D8 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D11 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D12 -0.11890 0.00001 0.00065 0.00008 0.00072 -0.11817 D13 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D14 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D15 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D16 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D17 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D18 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D19 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D20 0.11890 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D21 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D22 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D23 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D24 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D25 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D26 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D27 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D28 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D29 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326942D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4043 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3307 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3427 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7302 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9779 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.9689 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3307 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4043 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3427 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7302 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9689 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9779 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.8019 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5122 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8623 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8246 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3127 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8019 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5122 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8246 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.8169 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -58.2281 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.8169 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 58.955 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.955 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.2281 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 114.6261 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -64.3041 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.8122 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 174.2576 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -125.2923 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 55.7775 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -114.6261 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 64.3041 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 125.2923 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -55.7775 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 6.8122 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -174.2576 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.0888 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.1545 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2001 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9568 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.0888 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.1545 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2001 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694260 2.035580 -0.133238 2 6 0 0.833176 1.945887 0.133639 3 1 0 -0.918913 1.587752 -1.095344 4 1 0 -1.208410 1.457834 0.628448 5 1 0 1.347327 2.523633 -0.628047 6 1 0 1.057829 2.393716 1.095745 7 6 0 1.312319 0.515422 0.106383 8 6 0 1.797550 -0.134147 1.143171 9 1 0 1.221111 0.013696 -0.842168 10 1 0 2.112038 -1.158058 1.073778 11 1 0 1.904279 0.332810 2.105177 12 6 0 -1.173403 3.466045 -0.105982 13 6 0 -1.658634 4.115614 -1.142770 14 1 0 -1.082195 3.967772 0.842569 15 1 0 -1.973122 5.139525 -1.073377 16 1 0 -1.765363 3.648657 -2.104777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 H 1.084743 2.169902 0.000000 4 H 1.085498 2.156642 1.752754 0.000000 5 H 2.156642 1.085498 2.496013 3.040805 0.000000 6 H 2.169902 1.084743 3.059078 2.496013 1.752754 7 C 2.528766 1.508824 2.751806 2.741308 2.138580 8 C 3.542041 2.505137 3.918553 3.440224 3.225478 9 H 2.873890 2.199103 2.668605 3.186036 2.522214 10 H 4.419448 3.486233 4.629387 4.250481 4.127450 11 H 3.829143 2.763375 4.448441 3.624258 3.546889 12 C 1.508824 2.528766 2.138128 2.138580 2.741308 13 C 2.505137 3.542041 2.634298 3.225478 3.440224 14 H 2.199103 2.873890 3.073543 2.522214 3.186036 15 H 3.486233 4.419448 3.704988 4.127450 4.250481 16 H 2.763375 3.829143 2.445969 3.546889 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076939 2.072610 0.000000 10 H 3.704988 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751806 3.863947 4.832011 4.265488 5.793814 13 C 3.918553 4.832011 5.935588 5.020859 6.851472 14 H 2.668605 4.265488 5.020859 4.876297 6.044064 15 H 4.629387 5.793814 6.851472 6.044064 7.807583 16 H 4.448441 4.917165 6.128060 4.870950 6.945643 11 12 13 14 15 11 H 0.000000 12 C 4.917165 0.000000 13 C 6.128060 1.316176 0.000000 14 H 4.870950 1.076939 2.072610 0.000000 15 H 6.945643 2.091875 1.073365 2.416114 0.000000 16 H 6.494985 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 1 0 -0.649299 -1.246365 0.603717 4 1 0 -0.209849 0.198909 1.492656 5 1 0 0.209849 -0.198909 -1.492656 6 1 0 0.649299 1.246365 -0.603717 7 6 0 1.870168 -0.454291 -0.169159 8 6 0 2.956062 0.219074 0.146646 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 2.974818 1.293553 0.152921 12 6 0 -1.870168 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164872 15 1 0 -3.872670 0.274326 -0.408369 16 1 0 -2.974818 -1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983013 1.3639932 1.3467955 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462846 0.234723 0.391660 0.382627 -0.049128 -0.043475 2 C 0.234723 5.462846 -0.043475 -0.049128 0.382627 0.391660 3 H 0.391660 -0.043475 0.499209 -0.022558 -0.001042 0.002810 4 H 0.382627 -0.049128 -0.022558 0.501005 0.003368 -0.001042 5 H -0.049128 0.382627 -0.001042 0.003368 0.501005 -0.022558 6 H -0.043475 0.391660 0.002810 -0.001042 -0.022558 0.499209 7 C -0.082152 0.273799 -0.000101 0.000962 -0.045537 -0.049618 8 C 0.000756 -0.080130 0.000182 0.000921 0.000956 0.001782 9 H -0.000138 -0.040138 0.001402 0.000209 -0.000554 0.002210 10 H -0.000070 0.002628 0.000000 -0.000010 -0.000059 0.000055 11 H 0.000056 -0.001949 0.000003 0.000062 0.000058 0.002262 12 C 0.273799 -0.082152 -0.049618 -0.045537 0.000962 -0.000101 13 C -0.080130 0.000756 0.001782 0.000956 0.000921 0.000182 14 H -0.040138 -0.000138 0.002210 -0.000554 0.000209 0.001402 15 H 0.002628 -0.000070 0.000055 -0.000059 -0.000010 0.000000 16 H -0.001949 0.000056 0.002262 0.000058 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.273799 2 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 -0.082152 3 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.049618 4 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.045537 5 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.000962 6 H -0.049618 0.001782 0.002210 0.000055 0.002262 -0.000101 7 C 5.268918 0.544539 0.398249 -0.051146 -0.054800 0.004458 8 C 0.544539 5.195600 -0.040978 0.396011 0.399803 -0.000055 9 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.000032 10 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.000001 11 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.000001 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268918 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544539 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398249 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054800 13 14 15 16 1 C -0.080130 -0.040138 0.002628 -0.001949 2 C 0.000756 -0.000138 -0.000070 0.000056 3 H 0.001782 0.002210 0.000055 0.002262 4 H 0.000956 -0.000554 -0.000059 0.000058 5 H 0.000921 0.000209 -0.000010 0.000062 6 H 0.000182 0.001402 0.000000 0.000003 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544539 0.398249 -0.051146 -0.054800 13 C 5.195600 -0.040978 0.396011 0.399803 14 H -0.040978 0.459279 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021665 16 H 0.399803 0.002309 -0.021665 0.469523 Mulliken charges: 1 1 C -0.451916 2 C -0.451916 3 H 0.215218 4 H 0.228722 5 H 0.228722 6 H 0.215218 7 C -0.207483 8 C -0.419389 9 H 0.220296 10 H 0.210213 11 H 0.204340 12 C -0.207483 13 C -0.419389 14 H 0.220296 15 H 0.210213 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 2 C -0.007976 7 C 0.012812 8 C -0.004837 12 C 0.012812 13 C -0.004837 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= 36.2285 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951840801D+02 E-N=-9.643653167232D+02 KE= 2.312827044231D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RHF|3-21G|C6H10|SL4911|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Anti_2_HF||0,1|C,-0.6942598466 ,2.0355803526,-0.1332380013|C,0.8331762348,1.9458869988,0.1336388801|H ,-0.9189128527,1.5877515056,-1.0953440877|H,-1.2084101441,1.4578342842 ,0.6284482099|H,1.3473265331,2.523633061,-0.6280473354|H,1.0578292415, 2.3937158512,1.0957449639|C,1.3123191558,0.5154221122,0.1063825931|C,1 .7975503336,-0.134146658,1.1431709531|H,1.2211113601,0.0136957302,-0.8 421680496|H,2.112038482,-1.1580575592,1.0737782717|H,1.9042792793,0.33 28099759,2.1051774755|C,-1.173402771,3.4660452375,-0.1059817044|C,-1.6 586339613,4.1156140087,-1.1427700579|H,-1.0821949657,3.9677716173,0.84 25689384|H,-1.9731221228,5.1395249053,-1.0733773676|H,-1.765362946,3.6 486573668,-2.104776572||Version=EM64W-G09RevD.01|State=1-A|HF=-231.692 5352|RMSD=6.099e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadrupole=-2.501 1317,0.7003294,1.8008023,-0.6431563,0.6785256,0.6688953|PG=C01 [X(C6H1 0)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:59:27 2013.