Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 3\Anti2_Opt.chk -------------------------------- # 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=3/1; 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; --------- Anti2_Opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97055 0.96861 -0.04116 H -0.60911 1.51278 0.80627 H -0.62796 1.43849 -0.93935 C -0.44399 -0.47749 0.01469 H -0.80543 -1.02166 -0.83274 H -0.78658 -0.94737 0.91288 C -2.5104 0.95524 -0.02396 H -3.03535 0.98999 0.90777 C -3.20059 0.89946 -1.1889 H -2.67565 0.86471 -2.12063 H -4.27049 0.89017 -1.17695 C 1.09586 -0.46412 -0.00251 H 1.62081 -0.49887 -0.93424 C 1.78606 -0.40834 1.16243 H 1.26111 -0.37359 2.09416 H 2.85595 -0.39905 1.15048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 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(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -0.970552 0.968613 -0.041162 2 1 0 -0.609109 1.512781 0.806270 3 1 0 -0.627963 1.438495 -0.939352 4 6 0 -0.443986 -0.477488 0.014690 5 1 0 -0.805429 -1.021656 -0.832741 6 1 0 -0.786576 -0.947370 0.912880 7 6 0 -2.510398 0.955242 -0.023962 8 1 0 -3.035346 0.989993 0.907768 9 6 0 -3.200594 0.899462 -1.188903 10 1 0 -2.675646 0.864712 -2.120633 11 1 0 -4.270487 0.890172 -1.176952 12 6 0 1.095860 -0.464117 -0.002509 13 1 0 1.620808 -0.498868 -0.934240 14 6 0 1.786055 -0.408337 1.162431 15 1 0 1.261107 -0.373586 2.094161 16 1 0 2.855948 -0.399046 1.150480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.483995 3.067328 3.109057 3.471114 9 C 2.509019 3.327561 2.640315 3.308098 3.091012 10 H 2.691159 3.641061 2.432624 3.367701 2.952077 11 H 3.490808 4.210284 3.691218 4.234691 3.972429 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 3.471114 2.968226 2.272510 2.483995 14 C 3.308098 3.091012 3.695370 2.509019 3.327561 15 H 3.367701 2.952076 4.006797 2.691159 3.641061 16 H 4.234691 3.972428 4.458877 3.490808 4.210284 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.968226 1.070000 0.000000 9 C 3.695370 1.355200 2.105120 0.000000 10 H 4.006797 2.105120 3.052261 1.070000 0.000000 11 H 4.458878 2.105120 2.425200 1.070000 1.853294 12 C 2.148263 3.875582 4.473243 4.661157 4.525095 13 H 3.067328 4.473243 5.223932 5.026538 4.661157 14 C 2.640315 4.661157 5.026538 5.666196 5.683831 15 H 2.432624 4.525095 4.661157 5.683831 5.898805 16 H 3.691218 5.657834 6.057696 6.621218 6.549488 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.057697 1.070000 0.000000 14 C 6.621219 1.355200 2.105120 0.000000 15 H 6.549488 2.105120 3.052261 1.070000 0.000000 16 H 7.606911 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263283 0.723051 -0.027926 2 1 0 0.098160 1.267218 0.819505 3 1 0 0.079307 1.192932 -0.926116 4 6 0 0.263283 -0.723051 0.027926 5 1 0 -0.098160 -1.267218 -0.819505 6 1 0 -0.079307 -1.192932 0.926116 7 6 0 -1.803129 0.709679 -0.010727 8 1 0 -2.328077 0.744431 0.921004 9 6 0 -2.493324 0.653899 -1.175667 10 1 0 -1.968376 0.619149 -2.107397 11 1 0 -3.563217 0.644610 -1.163716 12 6 0 1.803129 -0.709679 0.010727 13 1 0 2.328077 -0.744431 -0.921004 14 6 0 2.493324 -0.653899 1.175667 15 1 0 1.968376 -0.619149 2.107397 16 1 0 3.563217 -0.644610 1.163716 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781224 1.4814250 1.4308005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816355651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.682792772 A.U. after 11 cycles Convg = 0.5857D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 0.385362 0.393246 0.228475 -0.045927 -0.045782 2 H 0.385362 0.490856 -0.021018 -0.045927 0.003177 -0.000956 3 H 0.393246 -0.021018 0.484753 -0.045782 -0.000956 0.002953 4 C 0.228475 -0.045927 -0.045782 5.464798 0.385362 0.393246 5 H -0.045927 0.003177 -0.000956 0.385362 0.490856 -0.021018 6 H -0.045782 -0.000956 0.002953 0.393246 -0.021018 0.484753 7 C 0.272702 -0.041896 -0.044343 -0.089980 -0.000584 0.000097 8 H -0.030732 -0.001198 0.001585 0.001006 0.000094 0.000419 9 C -0.089784 0.002573 -0.000156 0.000046 0.002371 0.000362 10 H -0.001955 0.000056 0.001547 0.000287 0.000379 0.000008 11 H 0.002482 -0.000052 0.000046 -0.000052 -0.000016 -0.000002 12 C -0.089980 -0.000584 0.000097 0.272702 -0.041896 -0.044343 13 H 0.001006 0.000094 0.000419 -0.030732 -0.001198 0.001585 14 C 0.000046 0.002371 0.000362 -0.089784 0.002573 -0.000156 15 H 0.000287 0.000379 0.000008 -0.001955 0.000056 0.001547 16 H -0.000052 -0.000016 -0.000002 0.002482 -0.000052 0.000046 7 8 9 10 11 12 1 C 0.272702 -0.030732 -0.089784 -0.001955 0.002482 -0.089980 2 H -0.041896 -0.001198 0.002573 0.000056 -0.000052 -0.000584 3 H -0.044343 0.001585 -0.000156 0.001547 0.000046 0.000097 4 C -0.089980 0.001006 0.000046 0.000287 -0.000052 0.272702 5 H -0.000584 0.000094 0.002371 0.000379 -0.000016 -0.041896 6 H 0.000097 0.000419 0.000362 0.000008 -0.000002 -0.044343 7 C 5.308908 0.399712 0.525242 -0.054357 -0.050236 0.005603 8 H 0.399712 0.444470 -0.039499 0.001980 -0.001311 -0.000038 9 C 0.525242 -0.039499 5.224010 0.400323 0.394136 -0.000057 10 H -0.054357 0.001980 0.400323 0.464663 -0.018968 -0.000009 11 H -0.050236 -0.001311 0.394136 -0.018968 0.463025 0.000001 12 C 0.005603 -0.000038 -0.000057 -0.000009 0.000001 5.308908 13 H -0.000038 0.000000 0.000002 0.000000 0.000000 0.399712 14 C -0.000057 0.000002 -0.000001 0.000000 0.000000 0.525242 15 H -0.000009 0.000000 0.000000 0.000000 0.000000 -0.054357 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050236 13 14 15 16 1 C 0.001006 0.000046 0.000287 -0.000052 2 H 0.000094 0.002371 0.000379 -0.000016 3 H 0.000419 0.000362 0.000008 -0.000002 4 C -0.030732 -0.089784 -0.001955 0.002482 5 H -0.001198 0.002573 0.000056 -0.000052 6 H 0.001585 -0.000156 0.001547 0.000046 7 C -0.000038 -0.000057 -0.000009 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 -0.000001 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 0.399712 0.525242 -0.054357 -0.050236 13 H 0.444470 -0.039499 0.001980 -0.001311 14 C -0.039499 5.224010 0.400323 0.394136 15 H 0.001980 0.400323 0.464663 -0.018968 16 H -0.001311 0.394136 -0.018968 0.463025 Mulliken atomic charges: 1 1 C -0.444192 2 H 0.226779 3 H 0.227241 4 C -0.444192 5 H 0.226779 6 H 0.227241 7 C -0.230766 8 H 0.223511 9 C -0.419567 10 H 0.206047 11 H 0.210947 12 C -0.230766 13 H 0.223511 14 C -0.419567 15 H 0.206047 16 H 0.210947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009828 4 C 0.009828 7 C -0.007255 9 C -0.002573 12 C -0.007255 14 C -0.002573 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= -38.2353 YY= -42.9510 ZZ= -36.1393 XY= 0.5376 XZ= -1.1609 YZ= 0.5762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8733 YY= -3.8425 ZZ= 2.9692 XY= 0.5376 XZ= -1.1609 YZ= 0.5762 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= -769.6880 YYYY= -187.9931 ZZZZ= -182.1880 XXXY= 113.1918 XXXZ= -117.5570 YYYX= 140.2952 YYYZ= 38.3981 ZZZX= -118.2638 ZZZY= 30.1667 XXYY= -190.9315 XXZZ= -162.9698 YYZZ= -62.6488 XXYZ= 13.3065 YYXZ= -48.8629 ZZXY= 38.4861 N-N= 2.138816355651D+02 E-N=-9.658678932496D+02 KE= 2.311264551549D+02 Symmetry AG KE= 1.170932930756D+02 Symmetry AU KE= 1.140331620792D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.028924589 -0.009668616 0.005975294 2 1 0.006181972 0.004977460 0.005867466 3 1 0.003151255 0.005712380 -0.006647395 4 6 0.028924589 0.009668616 -0.005975294 5 1 -0.006181972 -0.004977460 -0.005867466 6 1 -0.003151255 -0.005712380 0.006647395 7 6 -0.007696899 0.003677920 -0.054140299 8 1 0.001605616 -0.000947837 0.004123637 9 6 0.020820728 0.002069324 0.050502049 10 1 -0.002902240 0.000971211 -0.004430758 11 1 -0.002120759 -0.001367287 -0.005422618 12 6 0.007696899 -0.003677920 0.054140299 13 1 -0.001605616 0.000947837 -0.004123637 14 6 -0.020820728 -0.002069324 -0.050502049 15 1 0.002902240 -0.000971211 0.004430758 16 1 0.002120759 0.001367287 0.005422618 ------------------------------------------------------------------- Cartesian Forces: Max 0.054140299 RMS 0.017353458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056471 RMS 0.008787304 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=-1.36722911D-02 EMin= 2.36824171D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634161 RMS(Int)= 0.00113160 Iteration 2 RMS(Cart)= 0.00180983 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 ClnCor: largest displacement from symmetrization is 2.58D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R2 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R3 2.91018 0.00863 0.00000 0.02886 0.02886 2.93904 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 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R9 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R10 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R11 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R15 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 A1 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A2 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A3 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A4 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A5 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A6 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 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 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A14 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A15 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A16 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A17 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A18 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A19 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A20 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A23 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D3 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D4 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03240 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 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D11 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D12 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D13 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D14 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D15 -1.57080 -0.00111 0.00000 -0.02859 -0.02858 -1.59938 D16 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D17 1.57080 0.00111 0.00000 0.02859 0.02858 1.59938 D18 0.52360 0.00155 0.00000 0.06303 0.06304 0.58663 D19 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D20 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D21 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D22 0.00000 -0.00148 0.00000 -0.04260 -0.04281 -0.04281 D23 -3.14159 -0.00142 0.00000 -0.04112 -0.04134 3.10026 D24 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D25 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 D26 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D27 3.14159 0.00142 0.00000 0.04112 0.04134 -3.10026 D28 -3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 D29 0.00000 0.00054 0.00000 0.00717 0.00696 0.00696 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.128710 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991921 0.967442 -0.064041 2 1 0 -0.630170 1.533998 0.784722 3 1 0 -0.630857 1.442576 -0.967162 4 6 0 -0.422617 -0.476317 0.037569 5 1 0 -0.784368 -1.042873 -0.811194 6 1 0 -0.783682 -0.951450 0.940690 7 6 0 -2.514382 0.963970 -0.081267 8 1 0 -3.016404 0.966213 0.867952 9 6 0 -3.222488 0.921491 -1.187326 10 1 0 -2.743756 0.926094 -2.147928 11 1 0 -4.294362 0.882510 -1.163776 12 6 0 1.099844 -0.472845 0.054795 13 1 0 1.601866 -0.475088 -0.894424 14 6 0 1.807950 -0.430366 1.160854 15 1 0 1.329218 -0.434969 2.121456 16 1 0 2.879823 -0.391385 1.137305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082705 0.000000 3 H 1.082473 1.754269 0.000000 4 C 1.555272 2.154688 2.176005 0.000000 5 H 2.154688 3.034962 2.495065 1.082705 0.000000 6 H 2.176005 2.495065 3.065064 1.082473 1.754269 7 C 1.522562 2.150610 2.135777 2.542445 2.748302 8 H 2.228709 2.454266 3.047196 3.081908 3.440631 9 C 2.497861 3.314250 2.652651 3.360582 3.153511 10 H 2.722722 3.665682 2.474935 3.482936 3.082676 11 H 3.481773 4.200879 3.711280 4.275517 4.018889 12 C 2.542445 2.748302 2.776429 1.522562 2.150610 13 H 3.081908 3.440631 2.944108 2.228709 2.454266 14 C 3.360582 3.153511 3.739538 2.497861 3.314250 15 H 3.482936 3.082676 4.111767 2.722722 3.665682 16 H 4.275517 4.018889 4.485205 3.481773 4.200879 6 7 8 9 10 6 H 0.000000 7 C 2.776429 0.000000 8 H 2.944108 1.073801 0.000000 9 C 3.739538 1.313996 2.066069 0.000000 10 H 4.111767 2.079696 3.028445 1.073294 0.000000 11 H 4.485205 2.084896 2.401687 1.072841 1.837071 12 C 2.135777 3.891732 4.435720 4.708459 4.645673 13 H 3.047196 4.435720 5.148955 5.030966 4.734872 14 C 2.652651 4.708459 5.030966 5.713736 5.788441 15 H 2.474935 4.645673 4.734872 5.788441 6.055514 16 H 3.711280 5.693799 6.056494 6.660762 6.644783 11 12 13 14 15 11 H 0.000000 12 C 5.693799 0.000000 13 H 6.056494 1.073801 0.000000 14 C 6.660762 1.313996 2.066069 0.000000 15 H 6.644783 2.079696 3.028445 1.073294 0.000000 16 H 7.641120 2.084896 2.401687 1.072841 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284652 0.721879 -0.050805 2 1 0 0.077099 1.288436 0.797958 3 1 0 0.076413 1.197013 -0.953926 4 6 0 0.284652 -0.721879 0.050805 5 1 0 -0.077099 -1.288436 -0.797958 6 1 0 -0.076413 -1.197013 0.953926 7 6 0 -1.807113 0.718408 -0.068031 8 1 0 -2.309135 0.720650 0.881188 9 6 0 -2.515219 0.675929 -1.174090 10 1 0 -2.036487 0.680532 -2.134692 11 1 0 -3.587092 0.636947 -1.150540 12 6 0 1.807113 -0.718408 0.068031 13 1 0 2.309135 -0.720650 -0.881188 14 6 0 2.515219 -0.675929 1.174090 15 1 0 2.036487 -0.680532 2.134692 16 1 0 3.587092 -0.636947 1.150540 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933530 1.4502582 1.4100082 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884153765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690191656 A.U. after 11 cycles Convg = 0.3064D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006755670 -0.000531858 0.002492003 2 1 0.000714349 0.001375576 -0.000428280 3 1 0.002531188 -0.000486515 -0.000556218 4 6 0.006755670 0.000531858 -0.002492003 5 1 -0.000714349 -0.001375576 0.000428280 6 1 -0.002531188 0.000486515 0.000556218 7 6 0.006767037 -0.001332171 0.000350987 8 1 0.001050051 -0.001060489 0.002305770 9 6 -0.000925164 0.000673944 0.000743887 10 1 -0.002067135 -0.000130625 -0.002383750 11 1 -0.000259051 0.000321368 -0.002375355 12 6 -0.006767037 0.001332171 -0.000350987 13 1 -0.001050051 0.001060489 -0.002305770 14 6 0.000925164 -0.000673944 -0.000743887 15 1 0.002067135 0.000130625 0.002383750 16 1 0.000259051 -0.000321368 0.002375355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767037 RMS 0.002367787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005104002 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 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. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776702 trying DSYEV. 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=-2.10042557D-03 EMin= 2.34382151D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375082 RMS(Int)= 0.00261964 Iteration 2 RMS(Cart)= 0.00337791 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 ClnCor: largest displacement from symmetrization is 9.87D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R2 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R3 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 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 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R9 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R10 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R11 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R14 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R15 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 A1 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A2 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A3 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A4 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A5 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A6 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 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 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A14 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A15 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A16 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A17 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A18 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A19 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A20 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A23 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D3 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D4 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.03240 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 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 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D11 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D12 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D13 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D14 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D15 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D16 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D17 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D18 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D19 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D20 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D21 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D22 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D23 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D24 3.13316 -0.00003 -0.00049 -0.00522 -0.00575 3.12741 D25 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 D26 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D27 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D28 -3.13316 0.00003 0.00049 0.00522 0.00575 -3.12741 D29 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.225890 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002617 0.957428 -0.111086 2 1 0 -0.642054 1.587149 0.695260 3 1 0 -0.634921 1.373827 -1.043355 4 6 0 -0.411921 -0.466303 0.084614 5 1 0 -0.772484 -1.096024 -0.721732 6 1 0 -0.779617 -0.882702 1.016883 7 6 0 -2.514495 0.925522 -0.117939 8 1 0 -2.986269 0.850434 0.846685 9 6 0 -3.253278 0.958163 -1.205818 10 1 0 -2.816736 1.045630 -2.184713 11 1 0 -4.324894 0.910283 -1.166990 12 6 0 1.099957 -0.434397 0.091468 13 1 0 1.571730 -0.359309 -0.873157 14 6 0 1.838740 -0.467038 1.179346 15 1 0 1.402198 -0.554505 2.158241 16 1 0 2.910356 -0.419158 1.140518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084780 0.000000 3 H 1.085226 1.751668 0.000000 4 C 1.553779 2.154649 2.169820 0.000000 5 H 2.154649 3.037153 2.494500 1.084780 0.000000 6 H 2.169820 2.494500 3.058994 1.085226 1.751668 7 C 1.512230 2.145945 2.142468 2.529629 2.736022 8 H 2.205367 2.461914 3.061867 2.990286 3.339082 9 C 2.502782 3.290625 2.656119 3.430398 3.257049 10 H 2.756581 3.649210 2.484095 3.635784 3.302418 11 H 3.486356 4.182037 3.721029 4.332765 4.104039 12 C 2.529629 2.736022 2.750872 1.512230 2.145945 13 H 2.990286 3.339082 2.811056 2.205367 2.461914 14 C 3.430398 3.257049 3.801077 2.502782 3.290625 15 H 3.635784 3.302418 4.256588 2.756581 3.649210 16 H 4.332765 4.104039 4.533551 3.486356 4.182037 6 7 8 9 10 6 H 0.000000 7 C 2.750872 0.000000 8 H 2.811056 1.076433 0.000000 9 C 3.801077 1.315426 2.072599 0.000000 10 H 4.256588 2.092207 3.042403 1.075386 0.000000 11 H 4.533551 2.092435 2.418757 1.073387 1.824450 12 C 2.142468 3.867492 4.349526 4.751087 4.765707 13 H 3.061867 4.349526 5.019630 5.012694 4.790895 14 C 2.656119 4.751087 5.012694 5.800764 5.939573 15 H 2.484095 4.765707 4.790895 5.939573 6.262675 16 H 3.721029 5.728951 6.038905 6.737410 6.782503 11 12 13 14 15 11 H 0.000000 12 C 5.728951 0.000000 13 H 6.038905 1.076433 0.000000 14 C 6.737410 1.315426 2.072599 0.000000 15 H 6.782503 2.092207 3.042403 1.075386 0.000000 16 H 7.709789 2.092435 2.418757 1.073387 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295348 0.711865 -0.097850 2 1 0 0.065215 1.341587 0.708496 3 1 0 0.072348 1.128265 -1.030119 4 6 0 0.295348 -0.711865 0.097850 5 1 0 -0.065215 -1.341587 -0.708496 6 1 0 -0.072348 -1.128265 1.030119 7 6 0 -1.807226 0.679960 -0.104703 8 1 0 -2.278999 0.604871 0.859921 9 6 0 -2.546009 0.712601 -1.192582 10 1 0 -2.109467 0.800067 -2.171477 11 1 0 -3.617625 0.664720 -1.153754 12 6 0 1.807226 -0.679960 0.104703 13 1 0 2.278999 -0.604871 -0.859921 14 6 0 2.546009 -0.712601 1.192582 15 1 0 2.109467 -0.800067 2.171477 16 1 0 3.617625 -0.664720 1.153754 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802822 1.4146248 1.3897488 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222181270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691742972 A.U. after 11 cycles Convg = 0.3650D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000432519 0.000599154 -0.000725358 2 1 -0.000444410 0.000269275 -0.000418101 3 1 -0.000128213 -0.000590388 0.000164818 4 6 0.000432519 -0.000599154 0.000725358 5 1 0.000444410 -0.000269275 0.000418101 6 1 0.000128213 0.000590388 -0.000164818 7 6 0.001816326 0.000700404 0.000901050 8 1 -0.000007318 -0.001152996 -0.000067245 9 6 -0.000728066 0.001119661 -0.001153858 10 1 -0.000074017 -0.000273360 0.000306073 11 1 0.000002242 -0.000198897 0.000090207 12 6 -0.001816326 -0.000700404 -0.000901050 13 1 0.000007318 0.001152996 0.000067245 14 6 0.000728066 -0.001119661 0.001153858 15 1 0.000074017 0.000273360 -0.000306073 16 1 -0.000002242 0.000198897 -0.000090207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816326 RMS 0.000682561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001091808 RMS 0.000381393 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 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=-8.48780671D-04 EMin= 1.67936600D-03 Quartic linear search produced a step of 0.61289. Iteration 1 RMS(Cart)= 0.10832617 RMS(Int)= 0.00796059 Iteration 2 RMS(Cart)= 0.00865464 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00005176 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R2 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R3 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 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 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R9 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R10 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R11 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R14 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R15 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 A1 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A2 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A3 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A4 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A5 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A6 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 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 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A14 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A15 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A16 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A17 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A18 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A19 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A20 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A23 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10132 D3 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D4 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10132 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 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 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D11 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D12 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01894 D13 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D14 1.36982 -0.00064 -0.08503 -0.14111 -0.22614 1.14368 D15 -1.74895 -0.00041 -0.09167 -0.11171 -0.20337 -1.95232 D16 -1.36982 0.00064 0.08503 0.14111 0.22614 -1.14368 D17 1.74895 0.00041 0.09167 0.11171 0.20337 1.95232 D18 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D19 -2.43911 0.00040 0.09163 0.10855 0.20017 -2.23894 D20 2.79649 0.00056 0.08593 0.13651 0.22245 3.01894 D21 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D22 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03860 D23 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D24 3.12741 0.00033 -0.00352 0.02655 0.02302 -3.13276 D25 -0.00192 -0.00005 0.00309 0.00175 0.00483 0.00291 D26 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03860 D27 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D28 -3.12741 -0.00033 0.00352 -0.02655 -0.02302 3.13276 D29 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.312752 0.001800 NO RMS Displacement 0.114124 0.001200 NO Predicted change in Energy=-8.595200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013884 0.940621 -0.179361 2 1 0 -0.657042 1.652940 0.557024 3 1 0 -0.658055 1.267549 -1.151106 4 6 0 -0.400655 -0.449496 0.152889 5 1 0 -0.757496 -1.161815 -0.583496 6 1 0 -0.756484 -0.776424 1.124634 7 6 0 -2.519640 0.888097 -0.162105 8 1 0 -2.963631 0.687283 0.798526 9 6 0 -3.288883 1.018428 -1.222381 10 1 0 -2.884486 1.211131 -2.199856 11 1 0 -4.357611 0.933640 -1.165509 12 6 0 1.105101 -0.396972 0.135633 13 1 0 1.549092 -0.196158 -0.824998 14 6 0 1.874344 -0.527302 1.195909 15 1 0 1.469948 -0.720006 2.173384 16 1 0 2.943073 -0.442515 1.139038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084895 0.000000 3 H 1.085258 1.751067 0.000000 4 C 1.555270 2.156223 2.171382 0.000000 5 H 2.156223 3.038704 2.496774 1.084895 0.000000 6 H 2.171382 2.496774 3.060474 1.085258 1.751067 7 C 1.506771 2.138083 2.141870 2.525564 2.735847 8 H 2.195895 2.512204 3.074647 2.877145 3.193145 9 C 2.503910 3.239672 2.643558 3.519663 3.401404 10 H 2.766719 3.571707 2.461718 3.802961 3.573175 11 H 3.486122 4.144722 3.714622 4.394171 4.206007 12 C 2.525564 2.735847 2.745004 1.506771 2.138083 13 H 2.877145 3.193145 2.668386 2.195895 2.512204 14 C 3.519663 3.401404 3.891403 2.503910 3.239672 15 H 3.802961 3.573175 4.419390 2.766719 3.571707 16 H 4.394171 4.206007 4.597520 3.486122 4.144722 6 7 8 9 10 6 H 0.000000 7 C 2.745004 0.000000 8 H 2.668386 1.077156 0.000000 9 C 3.891403 1.316399 2.073526 0.000000 10 H 4.419390 2.095208 3.044828 1.075234 0.000000 11 H 4.597520 2.094525 2.421014 1.073593 1.821255 12 C 2.141870 3.857305 4.262583 4.811928 4.894621 13 H 3.074647 4.262583 4.876573 5.003912 4.850496 14 C 2.643558 4.811928 5.003912 5.907311 6.099167 15 H 2.461718 4.894621 4.850496 6.099167 6.466500 16 H 3.714622 5.771024 6.023415 6.822603 6.916878 11 12 13 14 15 11 H 0.000000 12 C 5.771024 0.000000 13 H 6.023415 1.077156 0.000000 14 C 6.822603 1.316399 2.073526 0.000000 15 H 6.916878 2.095208 3.044828 1.075234 0.000000 16 H 7.778478 2.094525 2.421014 1.073593 1.821255 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306615 0.695059 -0.166125 2 1 0 0.050227 1.407377 0.570260 3 1 0 0.049215 1.021986 -1.137870 4 6 0 0.306615 -0.695059 0.166125 5 1 0 -0.050227 -1.407377 -0.570260 6 1 0 -0.049215 -1.021986 1.137870 7 6 0 -1.812371 0.642535 -0.148869 8 1 0 -2.256362 0.441720 0.811762 9 6 0 -2.581614 0.772865 -1.209145 10 1 0 -2.177217 0.965569 -2.186620 11 1 0 -3.650342 0.688077 -1.152273 12 6 0 1.812371 -0.642535 0.148869 13 1 0 2.256362 -0.441720 -0.811762 14 6 0 2.581614 -0.772865 1.209145 15 1 0 2.177217 -0.965569 2.186620 16 1 0 3.650342 -0.688077 1.152273 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878091 1.3742054 1.3586211 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158412073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692433374 A.U. after 12 cycles Convg = 0.3193D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001734856 0.000369200 0.000326543 2 1 0.000115557 0.000303002 0.000297934 3 1 -0.000709565 -0.000298456 0.000087680 4 6 -0.001734856 -0.000369200 -0.000326543 5 1 -0.000115557 -0.000303002 -0.000297934 6 1 0.000709565 0.000298456 -0.000087680 7 6 -0.001041103 -0.001914172 -0.000902116 8 1 -0.000194021 0.000534498 -0.000179686 9 6 -0.000336771 -0.000080614 -0.000779685 10 1 0.000531186 -0.000013622 0.000598806 11 1 0.000093197 0.000597993 0.000807537 12 6 0.001041103 0.001914172 0.000902116 13 1 0.000194021 -0.000534498 0.000179686 14 6 0.000336771 0.000080614 0.000779685 15 1 -0.000531186 0.000013622 -0.000598806 16 1 -0.000093197 -0.000597993 -0.000807537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914172 RMS 0.000717384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000972194 RMS 0.000424393 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 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=-4.55364366D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97534 0.02466 Iteration 1 RMS(Cart)= 0.03529031 RMS(Int)= 0.00047688 Iteration 2 RMS(Cart)= 0.00078246 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R2 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R3 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 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 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R9 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R10 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R11 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R14 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R15 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 A1 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A2 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A3 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A4 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A5 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A6 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 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 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A14 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A15 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A16 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A17 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A18 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A19 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A20 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A23 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10132 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D3 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D4 -1.10132 0.00023 0.00003 0.00396 0.00399 -1.09733 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 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 -0.94824 0.00020 0.00550 -0.03785 -0.03233 -0.98057 D11 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D12 -3.01894 0.00029 0.00549 -0.03740 -0.03190 -3.05084 D13 0.16824 -0.00035 0.00492 -0.08129 -0.07638 0.09187 D14 1.14368 0.00032 0.00558 -0.03447 -0.02888 1.11479 D15 -1.95232 -0.00032 0.00502 -0.07836 -0.07336 -2.02568 D16 -1.14368 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D17 1.95232 0.00032 -0.00502 0.07836 0.07336 2.02568 D18 0.94824 -0.00020 -0.00550 0.03785 0.03233 0.98057 D19 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D20 3.01894 -0.00029 -0.00549 0.03740 0.03190 3.05084 D21 -0.16824 0.00035 -0.00492 0.08129 0.07638 -0.09187 D22 -0.03860 0.00030 0.00002 0.02297 0.02297 -0.01564 D23 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D24 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D25 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 D26 0.03860 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D27 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D28 3.13276 0.00038 0.00057 0.02277 0.02331 -3.12711 D29 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.078298 0.001800 NO RMS Displacement 0.035114 0.001200 NO Predicted change in Energy=-1.380392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023627 0.931309 -0.197396 2 1 0 -0.675672 1.669983 0.517918 3 1 0 -0.678111 1.234700 -1.179802 4 6 0 -0.390912 -0.440184 0.170924 5 1 0 -0.738866 -1.178858 -0.544390 6 1 0 -0.736427 -0.743575 1.153330 7 6 0 -2.529743 0.859253 -0.179266 8 1 0 -2.971886 0.650209 0.780218 9 6 0 -3.303846 1.029586 -1.229246 10 1 0 -2.901183 1.252565 -2.200350 11 1 0 -4.373406 0.966851 -1.162236 12 6 0 1.115205 -0.368128 0.152794 13 1 0 1.557348 -0.159084 -0.806690 14 6 0 1.889307 -0.538461 1.202774 15 1 0 1.486645 -0.761440 2.173878 16 1 0 2.958867 -0.475726 1.135765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085535 0.000000 3 H 1.084688 1.752635 0.000000 4 C 1.554663 2.157382 2.170755 0.000000 5 H 2.157382 3.041116 2.496538 1.085535 0.000000 6 H 2.170755 2.496538 3.059489 1.084688 1.752635 7 C 1.507948 2.140310 2.137890 2.527008 2.737600 8 H 2.197831 2.526131 3.073225 2.867338 3.175917 9 C 2.504750 3.220246 2.634198 3.550477 3.453314 10 H 2.764100 3.537812 2.446198 3.845751 3.650977 11 H 3.486144 4.121959 3.705031 4.429145 4.265640 12 C 2.527008 2.737600 2.749700 1.507948 2.140310 13 H 2.867338 3.175917 2.660662 2.197831 2.526131 14 C 3.550477 3.453314 3.925864 2.504750 3.220246 15 H 3.845751 3.650977 4.462948 2.764100 3.537812 16 H 4.429145 4.265640 4.638428 3.486144 4.121959 6 7 8 9 10 6 H 0.000000 7 C 2.749700 0.000000 8 H 2.660662 1.076939 0.000000 9 C 3.925864 1.315563 2.071731 0.000000 10 H 4.462948 2.092234 3.041646 1.074662 0.000000 11 H 4.638428 2.092104 2.416122 1.073492 1.823938 12 C 2.137890 3.860360 4.258519 4.836491 4.929027 13 H 3.073225 4.258519 4.866949 5.022220 4.879912 14 C 2.634198 4.836491 5.022220 5.944942 6.143112 15 H 2.446198 4.929027 4.879912 6.143112 6.514838 16 H 3.705031 5.799683 6.047147 6.861546 6.961095 11 12 13 14 15 11 H 0.000000 12 C 5.799683 0.000000 13 H 6.047147 1.076939 0.000000 14 C 6.861546 1.315563 2.071731 0.000000 15 H 6.961095 2.092234 3.041646 1.074662 0.000000 16 H 7.818188 2.092104 2.416122 1.073492 1.823938 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316357 0.685746 -0.184160 2 1 0 0.031597 1.424421 0.531154 3 1 0 0.029158 0.989137 -1.166566 4 6 0 0.316357 -0.685746 0.184160 5 1 0 -0.031597 -1.424421 -0.531154 6 1 0 -0.029158 -0.989137 1.166566 7 6 0 -1.822474 0.613691 -0.166030 8 1 0 -2.264617 0.404647 0.793454 9 6 0 -2.596576 0.784024 -1.216010 10 1 0 -2.193914 1.007002 -2.187114 11 1 0 -3.666136 0.721289 -1.149001 12 6 0 1.822474 -0.613691 0.166030 13 1 0 2.264617 -0.404647 -0.793454 14 6 0 2.596576 -0.784024 1.216010 15 1 0 2.193914 -1.007002 2.187114 16 1 0 3.666136 -0.721289 1.149001 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434436 1.3612742 1.3434149 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734250708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692495375 A.U. after 10 cycles Convg = 0.9215D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000433465 -0.001731335 0.000012141 2 1 -0.000390378 0.000060096 0.000089404 3 1 -0.000021457 0.000016990 -0.000047216 4 6 -0.000433465 0.001731335 -0.000012141 5 1 0.000390378 -0.000060096 -0.000089404 6 1 0.000021457 -0.000016990 0.000047216 7 6 -0.000187374 0.001753931 0.001065448 8 1 0.000019602 -0.000590894 -0.000076017 9 6 -0.000532910 0.000685655 -0.000740741 10 1 0.000110770 -0.000395225 -0.000075049 11 1 0.000110858 -0.000438640 0.000069049 12 6 0.000187374 -0.001753931 -0.001065448 13 1 -0.000019602 0.000590894 0.000076017 14 6 0.000532910 -0.000685655 0.000740741 15 1 -0.000110770 0.000395225 0.000075049 16 1 -0.000110858 0.000438640 -0.000069049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753931 RMS 0.000633798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000902981 RMS 0.000318852 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 Swaping 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=-1.99867376D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64485 0.34091 0.01424 Iteration 1 RMS(Cart)= 0.01230873 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 ClnCor: largest displacement from symmetrization is 3.69D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R2 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R3 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 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 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R9 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R10 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R11 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R14 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R15 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 A1 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A2 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A3 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A4 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A5 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A6 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 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 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A14 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A15 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A16 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A17 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A18 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A19 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A20 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A23 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D3 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D4 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 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 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D11 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D12 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D13 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D14 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D15 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99915 D16 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D17 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99915 D18 0.98057 0.00036 -0.01466 0.00570 -0.00895 0.97162 D19 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D20 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D21 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D22 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D23 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D24 3.12711 0.00059 0.00795 0.00797 0.01591 -3.14016 D25 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 D26 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01692 D27 -3.14055 0.00060 0.01518 -0.00100 0.01417 -3.12638 D28 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 D29 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.035160 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021364 0.933765 -0.189995 2 1 0 -0.671686 1.664288 0.532787 3 1 0 -0.674986 1.245866 -1.169328 4 6 0 -0.393174 -0.442640 0.163523 5 1 0 -0.742853 -1.173163 -0.559258 6 1 0 -0.739553 -0.754740 1.142856 7 6 0 -2.528893 0.870072 -0.172502 8 1 0 -2.973240 0.663214 0.786427 9 6 0 -3.300134 1.027806 -1.227411 10 1 0 -2.893882 1.233959 -2.200768 11 1 0 -4.369398 0.959265 -1.163205 12 6 0 1.114354 -0.378947 0.146031 13 1 0 1.558702 -0.172089 -0.812898 14 6 0 1.885596 -0.536681 1.200939 15 1 0 1.479343 -0.742834 2.174296 16 1 0 2.954860 -0.468140 1.136733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085519 0.000000 3 H 1.084656 1.752793 0.000000 4 C 1.553735 2.157098 2.169554 0.000000 5 H 2.157098 3.041177 2.495695 1.085519 0.000000 6 H 2.169554 2.495695 3.058233 1.084656 1.752793 7 C 1.508975 2.139493 2.138189 2.529312 2.741228 8 H 2.199185 2.522625 3.073505 2.875355 3.187127 9 C 2.505567 3.226786 2.634830 3.542221 3.439533 10 H 2.763991 3.549036 2.446939 3.828106 3.621563 11 H 3.486706 4.128744 3.705518 4.419944 4.250157 12 C 2.529312 2.741228 2.751712 1.508975 2.139493 13 H 2.875355 3.187127 2.669644 2.199185 2.522625 14 C 3.542221 3.439533 3.918191 2.505567 3.226786 15 H 3.828106 3.621563 4.447008 2.763991 3.549036 16 H 4.419944 4.250157 4.629418 3.486706 4.128744 6 7 8 9 10 6 H 0.000000 7 C 2.751712 0.000000 8 H 2.669644 1.076931 0.000000 9 C 3.918191 1.316255 2.072518 0.000000 10 H 4.447008 2.092724 3.042265 1.074692 0.000000 11 H 4.629418 2.092106 2.416189 1.073380 1.824594 12 C 2.138189 3.864552 4.266689 4.832495 4.916796 13 H 3.073505 4.266689 4.877916 5.021938 4.871207 14 C 2.634830 4.832495 5.021938 5.936018 6.127821 15 H 2.446939 4.916796 4.871207 6.127821 6.494151 16 H 3.705518 5.794519 6.045250 6.852152 6.945778 11 12 13 14 15 11 H 0.000000 12 C 5.794519 0.000000 13 H 6.045250 1.076931 0.000000 14 C 6.852152 1.316255 2.072518 0.000000 15 H 6.945778 2.092724 3.042265 1.074692 0.000000 16 H 7.808454 2.092106 2.416189 1.073380 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314095 0.688203 -0.176759 2 1 0 0.035584 1.418726 0.546022 3 1 0 0.032284 1.000303 -1.156092 4 6 0 0.314095 -0.688203 0.176759 5 1 0 -0.035584 -1.418726 -0.546022 6 1 0 -0.032284 -1.000303 1.156092 7 6 0 -1.821624 0.624509 -0.159267 8 1 0 -2.265971 0.417652 0.799663 9 6 0 -2.592865 0.782244 -1.214175 10 1 0 -2.186613 0.988397 -2.187532 11 1 0 -3.662129 0.713703 -1.149969 12 6 0 1.821624 -0.624509 0.159267 13 1 0 2.265971 -0.417652 -0.799663 14 6 0 2.592865 -0.782244 1.214175 15 1 0 2.186613 -0.988397 2.187532 16 1 0 3.662129 -0.713703 1.149969 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889931 1.3636990 1.3465957 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729214097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692534140 A.U. after 10 cycles Convg = 0.4785D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000166052 -0.000476943 -0.000096727 2 1 -0.000079108 0.000015622 -0.000005697 3 1 -0.000015036 0.000112974 -0.000053689 4 6 -0.000166052 0.000476943 0.000096727 5 1 0.000079108 -0.000015622 0.000005697 6 1 0.000015036 -0.000112974 0.000053689 7 6 -0.000037874 0.000127551 -0.000010400 8 1 0.000011602 0.000027766 0.000016989 9 6 0.000130764 -0.000150750 0.000002596 10 1 0.000006041 0.000099381 0.000049143 11 1 0.000008874 -0.000013784 0.000031881 12 6 0.000037874 -0.000127551 0.000010400 13 1 -0.000011602 -0.000027766 -0.000016989 14 6 -0.000130764 0.000150750 -0.000002596 15 1 -0.000006041 -0.000099381 -0.000049143 16 1 -0.000008874 0.000013784 -0.000031881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476943 RMS 0.000122349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291072 RMS 0.000065918 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 Swaping 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 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2728D-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=-7.69024467D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89552 0.06141 0.04877 -0.00570 Iteration 1 RMS(Cart)= 0.00122428 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 5.01D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R2 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R3 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 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 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R9 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R10 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R11 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R14 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R15 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 A1 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A2 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A3 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A4 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A5 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A6 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 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 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A14 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A15 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A16 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A17 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A18 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A19 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A20 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A23 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D3 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D4 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 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 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D11 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D12 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D13 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11889 D14 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D15 -1.99915 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D16 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D17 1.99915 0.00003 0.00077 0.00068 0.00145 2.00060 D18 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D19 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D20 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D21 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11889 D22 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D23 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D24 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D25 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 D26 0.01692 0.00010 0.00086 0.00238 0.00323 0.02015 D27 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D28 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D29 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004574 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021242 0.933262 -0.190922 2 1 0 -0.672226 1.664705 0.531218 3 1 0 -0.675216 1.245090 -1.170564 4 6 0 -0.393297 -0.442137 0.164450 5 1 0 -0.742312 -1.173580 -0.557690 6 1 0 -0.739322 -0.753965 1.144092 7 6 0 -2.528624 0.869864 -0.172728 8 1 0 -2.972604 0.662312 0.786230 9 6 0 -3.299903 1.027604 -1.227510 10 1 0 -2.893827 1.236379 -2.200347 11 1 0 -4.369109 0.958676 -1.163014 12 6 0 1.114085 -0.378739 0.146256 13 1 0 1.558066 -0.171187 -0.812702 14 6 0 1.885365 -0.536479 1.201038 15 1 0 1.479289 -0.745254 2.173875 16 1 0 2.954571 -0.467551 1.136542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085498 0.000000 3 H 1.084743 1.752754 0.000000 4 C 1.553167 2.156642 2.169902 0.000000 5 H 2.156642 3.040805 2.496013 1.085498 0.000000 6 H 2.169902 2.496013 3.059078 1.084743 1.752754 7 C 1.508824 2.138580 2.138128 2.528766 2.741308 8 H 2.199103 2.522214 3.073543 2.873890 3.186036 9 C 2.505137 3.225478 2.634298 3.542041 3.440224 10 H 2.763375 3.546889 2.445969 3.829143 3.624258 11 H 3.486233 4.127450 3.704988 4.419448 4.250481 12 C 2.528766 2.741308 2.751806 1.508824 2.138580 13 H 2.873890 3.186036 2.668605 2.199103 2.522214 14 C 3.542041 3.440224 3.918553 2.505137 3.225478 15 H 3.829143 3.624258 4.448441 2.763375 3.546889 16 H 4.419448 4.250481 4.629387 3.486233 4.127450 6 7 8 9 10 6 H 0.000000 7 C 2.751806 0.000000 8 H 2.668605 1.076939 0.000000 9 C 3.918553 1.316176 2.072610 0.000000 10 H 4.448441 2.092593 3.042269 1.074661 0.000000 11 H 4.629387 2.091875 2.416114 1.073365 1.824729 12 C 2.138128 3.863947 4.265488 4.832011 4.917165 13 H 3.073543 4.265488 4.876297 5.020859 4.870950 14 C 2.634298 4.832011 5.020859 5.935588 6.128060 15 H 2.445969 4.917165 4.870950 6.128060 6.494985 16 H 3.704988 5.793814 6.044064 6.851472 6.945643 11 12 13 14 15 11 H 0.000000 12 C 5.793814 0.000000 13 H 6.044064 1.076939 0.000000 14 C 6.851472 1.316176 2.072610 0.000000 15 H 6.945643 2.092593 3.042269 1.074661 0.000000 16 H 7.807583 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313973 0.687700 -0.177686 2 1 0 0.035043 1.419143 0.544454 3 1 0 0.032053 0.999527 -1.157328 4 6 0 0.313973 -0.687700 0.177686 5 1 0 -0.035043 -1.419143 -0.544454 6 1 0 -0.032053 -0.999527 1.157328 7 6 0 -1.821354 0.624302 -0.159492 8 1 0 -2.265335 0.416750 0.799466 9 6 0 -2.592634 0.782041 -1.214274 10 1 0 -2.186558 0.990817 -2.187111 11 1 0 -3.661840 0.713114 -1.149778 12 6 0 1.821354 -0.624302 0.159492 13 1 0 2.265335 -0.416750 -0.799466 14 6 0 2.592634 -0.782041 1.214274 15 1 0 2.186558 -0.990817 2.187111 16 1 0 3.661840 -0.713114 1.149778 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983016 1.3639932 1.3467955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951842362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692535162 A.U. after 8 cycles Convg = 0.5501D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000040258 -0.000099867 0.000088782 2 1 0.000037297 0.000038248 0.000002231 3 1 0.000003446 0.000004994 0.000003065 4 6 -0.000040258 0.000099867 -0.000088782 5 1 -0.000037297 -0.000038248 -0.000002231 6 1 -0.000003446 -0.000004994 -0.000003065 7 6 -0.000033648 -0.000065050 -0.000081139 8 1 0.000008766 0.000003308 -0.000002585 9 6 0.000002902 0.000074436 0.000053359 10 1 -0.000001567 -0.000038991 -0.000000268 11 1 -0.000010372 -0.000006540 -0.000012342 12 6 0.000033648 0.000065050 0.000081139 13 1 -0.000008766 -0.000003308 0.000002585 14 6 -0.000002902 -0.000074436 -0.000053359 15 1 0.000001567 0.000038991 0.000000268 16 1 0.000010372 0.000006540 0.000012342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099867 RMS 0.000043130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109943 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 Swaping 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 SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5136D-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=-7.99955479D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16600 -0.00620 -0.00864 -0.00159 Iteration 1 RMS(Cart)= 0.00023461 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R2 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R3 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 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 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R9 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R10 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R11 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A2 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A3 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A4 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A5 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A6 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 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 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A14 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A15 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A16 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A17 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A18 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A20 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A23 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D3 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D4 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 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 -0.97350 0.00000 -0.00026 -0.00008 -0.00033 -0.97384 D11 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D12 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D13 0.11889 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D14 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D15 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D16 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D17 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D18 0.97350 0.00000 0.00026 0.00008 0.00033 0.97384 D19 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D20 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D21 -0.11889 0.00001 0.00065 0.00008 0.00072 -0.11817 D22 -0.02015 0.00004 0.00070 0.00043 0.00113 -0.01902 D23 3.12569 0.00000 0.00028 -0.00026 0.00003 3.12572 D24 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D25 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 D26 0.02015 -0.00004 -0.00070 -0.00043 -0.00113 0.01902 D27 -3.12569 0.00000 -0.00028 0.00026 -0.00003 -3.12572 D28 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D29 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.326959D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7302 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3307 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9689 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4043 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9779 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3427 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3307 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4043 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3427 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7302 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9689 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.9779 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5122 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8246 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8623 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3127 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8169 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -58.955 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8169 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.2281 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.955 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.2281 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -55.7775 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 125.2923 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -174.2576 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 6.8122 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 64.3041 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -114.6261 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -64.3041 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 114.6261 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 55.7775 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -125.2923 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 174.2576 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -6.8122 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -1.1545 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.0888 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9568 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.2001 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 1.1545 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -179.0888 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9568 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021242 0.933262 -0.190922 2 1 0 -0.672226 1.664705 0.531218 3 1 0 -0.675216 1.245090 -1.170564 4 6 0 -0.393297 -0.442137 0.164450 5 1 0 -0.742312 -1.173580 -0.557690 6 1 0 -0.739322 -0.753965 1.144092 7 6 0 -2.528624 0.869864 -0.172728 8 1 0 -2.972604 0.662312 0.786230 9 6 0 -3.299903 1.027604 -1.227510 10 1 0 -2.893827 1.236379 -2.200347 11 1 0 -4.369109 0.958676 -1.163014 12 6 0 1.114085 -0.378739 0.146256 13 1 0 1.558066 -0.171187 -0.812702 14 6 0 1.885365 -0.536479 1.201038 15 1 0 1.479289 -0.745254 2.173875 16 1 0 2.954571 -0.467551 1.136542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085498 0.000000 3 H 1.084743 1.752754 0.000000 4 C 1.553167 2.156642 2.169902 0.000000 5 H 2.156642 3.040805 2.496013 1.085498 0.000000 6 H 2.169902 2.496013 3.059078 1.084743 1.752754 7 C 1.508824 2.138580 2.138128 2.528766 2.741308 8 H 2.199103 2.522214 3.073543 2.873890 3.186036 9 C 2.505137 3.225478 2.634298 3.542041 3.440224 10 H 2.763375 3.546889 2.445969 3.829143 3.624258 11 H 3.486233 4.127450 3.704988 4.419448 4.250481 12 C 2.528766 2.741308 2.751806 1.508824 2.138580 13 H 2.873890 3.186036 2.668605 2.199103 2.522214 14 C 3.542041 3.440224 3.918553 2.505137 3.225478 15 H 3.829143 3.624258 4.448441 2.763375 3.546889 16 H 4.419448 4.250481 4.629387 3.486233 4.127450 6 7 8 9 10 6 H 0.000000 7 C 2.751806 0.000000 8 H 2.668605 1.076939 0.000000 9 C 3.918553 1.316176 2.072610 0.000000 10 H 4.448441 2.092593 3.042269 1.074661 0.000000 11 H 4.629387 2.091875 2.416114 1.073365 1.824729 12 C 2.138128 3.863947 4.265488 4.832011 4.917165 13 H 3.073543 4.265488 4.876297 5.020859 4.870950 14 C 2.634298 4.832011 5.020859 5.935588 6.128060 15 H 2.445969 4.917165 4.870950 6.128060 6.494985 16 H 3.704988 5.793814 6.044064 6.851472 6.945643 11 12 13 14 15 11 H 0.000000 12 C 5.793814 0.000000 13 H 6.044064 1.076939 0.000000 14 C 6.851472 1.316176 2.072610 0.000000 15 H 6.945643 2.092593 3.042269 1.074661 0.000000 16 H 7.807583 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313973 0.687700 -0.177686 2 1 0 0.035043 1.419143 0.544454 3 1 0 0.032053 0.999527 -1.157328 4 6 0 0.313973 -0.687700 0.177686 5 1 0 -0.035043 -1.419143 -0.544454 6 1 0 -0.032053 -0.999527 1.157328 7 6 0 -1.821354 0.624302 -0.159492 8 1 0 -2.265335 0.416750 0.799466 9 6 0 -2.592634 0.782041 -1.214274 10 1 0 -2.186558 0.990817 -2.187111 11 1 0 -3.661840 0.713114 -1.149778 12 6 0 1.821354 -0.624302 0.159492 13 1 0 2.265335 -0.416750 -0.799466 14 6 0 2.592634 -0.782041 1.214274 15 1 0 2.186558 -0.990817 2.187111 16 1 0 3.661840 -0.713114 1.149778 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983016 1.3639932 1.3467955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 0.382627 0.391660 0.234723 -0.049128 -0.043475 2 H 0.382627 0.501005 -0.022558 -0.049128 0.003368 -0.001042 3 H 0.391660 -0.022558 0.499209 -0.043475 -0.001042 0.002810 4 C 0.234723 -0.049128 -0.043475 5.462846 0.382627 0.391660 5 H -0.049128 0.003368 -0.001042 0.382627 0.501005 -0.022558 6 H -0.043475 -0.001042 0.002810 0.391660 -0.022558 0.499209 7 C 0.273799 -0.045537 -0.049618 -0.082152 0.000962 -0.000101 8 H -0.040138 -0.000554 0.002210 -0.000138 0.000209 0.001402 9 C -0.080130 0.000956 0.001782 0.000756 0.000921 0.000182 10 H -0.001949 0.000058 0.002262 0.000056 0.000062 0.000003 11 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 12 C -0.082152 0.000962 -0.000101 0.273799 -0.045537 -0.049618 13 H -0.000138 0.000209 0.001402 -0.040138 -0.000554 0.002210 14 C 0.000756 0.000921 0.000182 -0.080130 0.000956 0.001782 15 H 0.000056 0.000062 0.000003 -0.001949 0.000058 0.002262 16 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 7 8 9 10 11 12 1 C 0.273799 -0.040138 -0.080130 -0.001949 0.002628 -0.082152 2 H -0.045537 -0.000554 0.000956 0.000058 -0.000059 0.000962 3 H -0.049618 0.002210 0.001782 0.002262 0.000055 -0.000101 4 C -0.082152 -0.000138 0.000756 0.000056 -0.000070 0.273799 5 H 0.000962 0.000209 0.000921 0.000062 -0.000010 -0.045537 6 H -0.000101 0.001402 0.000182 0.000003 0.000000 -0.049618 7 C 5.268918 0.398249 0.544539 -0.054800 -0.051146 0.004458 8 H 0.398249 0.459279 -0.040978 0.002309 -0.002115 -0.000032 9 C 0.544539 -0.040978 5.195600 0.399803 0.396011 -0.000055 10 H -0.054800 0.002309 0.399803 0.469523 -0.021665 -0.000001 11 H -0.051146 -0.002115 0.396011 -0.021665 0.466157 0.000001 12 C 0.004458 -0.000032 -0.000055 -0.000001 0.000001 5.268918 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398249 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544539 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054800 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 13 14 15 16 1 C -0.000138 0.000756 0.000056 -0.000070 2 H 0.000209 0.000921 0.000062 -0.000010 3 H 0.001402 0.000182 0.000003 0.000000 4 C -0.040138 -0.080130 -0.001949 0.002628 5 H -0.000554 0.000956 0.000058 -0.000059 6 H 0.002210 0.001782 0.002262 0.000055 7 C -0.000032 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 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 0.398249 0.544539 -0.054800 -0.051146 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195600 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466157 Mulliken atomic charges: 1 1 C -0.451916 2 H 0.228722 3 H 0.215218 4 C -0.451916 5 H 0.228722 6 H 0.215218 7 C -0.207483 8 H 0.220296 9 C -0.419389 10 H 0.204340 11 H 0.210213 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.204340 16 H 0.210213 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 4 C -0.007976 7 C 0.012812 9 C -0.004837 12 C 0.012812 14 C -0.004837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= -38.0846 YY= -42.5721 ZZ= -36.5302 XY= 0.7721 XZ= -0.5733 YZ= -0.8115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9777 YY= -3.5098 ZZ= 2.5321 XY= 0.7721 XZ= -0.5733 YZ= -0.8115 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= -814.8830 YYYY= -191.0741 ZZZZ= -192.3647 XXXY= 128.8339 XXXZ= -131.2994 YYYX= 152.0841 YYYZ= 56.6463 ZZZX= -135.8032 ZZZY= 41.7709 XXYY= -200.5053 XXZZ= -171.6760 YYZZ= -62.6917 XXYZ= 11.2464 YYXZ= -51.3914 ZZXY= 37.8555 N-N= 2.130951842362D+02 E-N=-9.643653171058D+02 KE= 2.312827044708D+02 Symmetry AG KE= 1.171594909717D+02 Symmetry AU KE= 1.141232134991D+02 1|1|UNPC-CHWS-LAP29|FOpt|RHF|3-21G|C6H10|MC608|17-Mar-2011|0||# opt hf /3-21g geom=connectivity||Anti2_Opt||0,1|C,-1.0212417155,0.933262436,- 0.1909221416|H,-0.6722260413,1.6647054358,0.5312178246|H,-0.6752161034 ,1.2450896955,-1.1705638149|C,-0.3932966854,-0.4421373791,0.1644502647 |H,-0.7423123596,-1.1735803789,-0.5576897016|H,-0.7393222975,-0.753964 6385,1.1440919379|C,-2.528623634,0.8698641948,-0.1727277963|H,-2.97260 42201,0.6623120448,0.7862299143|C,-3.2999032072,1.027603762,-1.2275097 781|H,-2.893827472,1.2363794605,-2.2003465169|H,-4.3691089371,0.958676 1243,-1.1630135628|C,1.1140852331,-0.3787391378,0.1462559194|H,1.55806 58192,-0.1711869879,-0.8127017913|C,1.8853648063,-0.5364787051,1.20103 79011|H,1.4792890712,-0.7452544035,2.17387464|H,2.9545705362,-0.467551 0673,1.1365416858||Version=IA32W-G09RevB.01|State=1-AG|HF=-231.6925352 |RMSD=5.501e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadrupole=0.7268798, -2.6094434,1.8825635,0.5740423,-0.4262266,-0.6033093|PG=CI [X(C6H10)]| |@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:11:59 2011.