Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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 14-Feb-2012 ****************************************** %mem=250MB %chk=H:\Computational\Module 3\Part 1\5 test.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.80504 0.59884 0.35678 H 2.59731 1.63493 0.16159 H 3.76631 0.37752 0.78001 C 1.92965 -0.34664 0.08866 H 2.17323 -1.37453 0.29872 C 0.55819 -0.30893 -0.53928 H 0.45175 0.57468 -1.15745 H 0.42599 -1.17745 -1.17923 C -0.55819 -0.30867 0.5394 H -0.45176 0.57528 1.1571 H -0.42601 -1.17682 1.17983 C -1.92962 -0.34668 -0.08856 H -2.80507 0.59868 -0.35694 C -2.44091 -1.56123 -0.40482 H -3.41898 -1.6394 -0.83163 H -1.86455 -2.44504 -0.22709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 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) 116.3305 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8081 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8612 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6998 estimate D2E/DX2 ! ! A5 A(1,4,6) 132.1753 estimate D2E/DX2 ! ! A6 A(5,4,6) 108.0941 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3082 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6103 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3761 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6831 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0029 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7718 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0016 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7738 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3741 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6825 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3082 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6124 estimate D2E/DX2 ! ! A19 A(9,12,13) 132.1734 estimate D2E/DX2 ! ! A20 A(9,12,14) 117.5564 estimate D2E/DX2 ! ! A21 A(13,12,14) 110.1941 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9602 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 2.3218 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1933 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.5247 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 23.5225 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 141.9263 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -97.6556 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -154.3922 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -35.9884 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 84.4297 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 61.1529 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -55.9991 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.9121 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.7843 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.9363 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 61.1507 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -177.9367 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 64.9113 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -56.0017 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -97.6697 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 85.8605 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 23.5054 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -152.9644 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 141.9096 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -34.5602 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 178.6192 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.3808 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 1.4062 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -178.5938 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 2.805038 0.598841 0.356777 2 1 0 2.597306 1.634929 0.161589 3 1 0 3.766314 0.377517 0.780006 4 6 0 1.929649 -0.346639 0.088664 5 1 0 2.173226 -1.374525 0.298723 6 6 0 0.558188 -0.308935 -0.539275 7 1 0 0.451750 0.574681 -1.157452 8 1 0 0.425994 -1.177448 -1.179231 9 6 0 -0.558194 -0.308667 0.539400 10 1 0 -0.451757 0.575277 1.157100 11 1 0 -0.426006 -1.176823 1.179829 12 6 0 -1.929618 -0.346677 -0.088562 13 1 0 -2.805073 0.598682 -0.356939 14 6 0 -2.440907 -1.561228 -0.404816 15 1 0 -3.418978 -1.639399 -0.831627 16 1 0 -1.864548 -2.445041 -0.227094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092295 2.091816 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.583660 2.903070 3.536069 1.508852 2.108571 7 H 2.798470 2.732655 3.844340 2.141453 2.980492 8 H 3.342809 3.797612 4.173039 2.135130 2.296956 9 C 3.488302 3.725250 4.385214 2.528629 2.941876 10 H 3.353771 3.377971 4.239508 2.768136 3.380691 11 H 3.777571 4.252432 4.489028 2.725611 2.751625 12 C 4.848639 4.947967 5.807108 3.863334 4.247327 13 H 5.655328 5.525250 6.672682 4.848689 5.395081 14 C 5.724147 5.993315 6.610002 4.562949 4.671194 15 H 6.720148 6.921226 7.635032 5.579065 5.711444 16 H 5.604565 6.058495 6.378689 4.347288 4.210238 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086892 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.163217 2.484648 3.049744 1.083623 0.000000 11 H 2.162681 3.049771 2.508200 1.086884 1.752437 12 C 2.528586 2.768093 2.725555 1.508836 2.141436 13 H 3.488344 3.353848 3.777645 2.583635 2.798385 14 C 3.252828 3.673695 2.994350 2.450523 3.310733 15 H 4.203981 4.471112 3.888192 3.440152 4.202883 16 H 3.245005 3.917846 2.785666 2.618811 3.610304 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 3.342758 1.316112 0.000000 14 C 2.592044 1.355200 2.190917 0.000000 15 H 3.635630 2.107479 2.368800 1.070000 0.000000 16 H 2.378489 2.103938 3.188368 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932547 0.227751 -0.020097 2 1 0 -2.989922 1.185041 0.464706 3 1 0 -3.836743 -0.131140 -0.473731 4 6 0 -1.815456 -0.467339 -0.052947 5 1 0 -1.796086 -1.423139 -0.549006 6 6 0 -0.449130 -0.217474 0.536421 7 1 0 -0.521986 0.454846 1.383136 8 1 0 -0.029143 -1.154097 0.893748 9 6 0 0.516644 0.394732 -0.513501 10 1 0 0.119419 1.346703 -0.845466 11 1 0 0.558531 -0.264548 -1.376585 12 6 0 1.903076 0.574997 0.053859 13 1 0 2.517338 1.617571 0.571424 14 6 0 2.747216 -0.483537 -0.005311 15 1 0 3.747527 -0.396123 0.364335 16 1 0 2.412249 -1.409896 -0.423109 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4390659 1.4450545 1.4002796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 212.9347538457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4687201. SCF Done: E(RHF) = -231.650209002 A.U. after 13 cycles Convg = 0.4499D-08 -V/T = 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20080 -11.17527 -11.17286 -11.16928 -11.16047 Alpha occ. eigenvalues -- -11.16034 -1.09857 -1.04775 -0.97167 -0.87204 Alpha occ. eigenvalues -- -0.75441 -0.72952 -0.66313 -0.62845 -0.61344 Alpha occ. eigenvalues -- -0.56735 -0.54654 -0.53217 -0.48655 -0.47913 Alpha occ. eigenvalues -- -0.45528 -0.37152 -0.34595 Alpha virt. eigenvalues -- 0.17003 0.19017 0.23831 0.26938 0.31126 Alpha virt. eigenvalues -- 0.31374 0.33834 0.34421 0.36267 0.37264 Alpha virt. eigenvalues -- 0.38639 0.39180 0.44093 0.51078 0.52701 Alpha virt. eigenvalues -- 0.55961 0.60406 0.85224 0.90840 0.92778 Alpha virt. eigenvalues -- 0.95241 0.99721 1.00040 1.02473 1.04298 Alpha virt. eigenvalues -- 1.07755 1.08949 1.09810 1.12180 1.13463 Alpha virt. eigenvalues -- 1.16134 1.21147 1.24005 1.27939 1.30986 Alpha virt. eigenvalues -- 1.35109 1.35321 1.37036 1.38205 1.40044 Alpha virt. eigenvalues -- 1.44348 1.46286 1.61896 1.63053 1.73280 Alpha virt. eigenvalues -- 1.79738 1.82102 1.98740 2.17483 2.25394 Alpha virt. eigenvalues -- 2.54014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182462 0.397182 0.398039 0.553524 -0.043423 -0.058817 2 H 0.397182 0.471507 -0.021614 -0.055423 0.002587 -0.001396 3 H 0.398039 -0.021614 0.459778 -0.050746 -0.002778 0.002062 4 C 0.553524 -0.055423 -0.050746 5.273211 0.397599 0.249179 5 H -0.043423 0.002587 -0.002778 0.397599 0.484690 -0.056616 6 C -0.058817 -0.001396 0.002062 0.249179 -0.056616 5.486411 7 H 0.000705 0.001575 -0.000006 -0.047899 0.002989 0.386450 8 H 0.001301 -0.000002 -0.000048 -0.044310 -0.002237 0.389598 9 C -0.000152 0.000078 -0.000045 -0.083245 0.001343 0.232451 10 H 0.001048 0.000129 -0.000010 -0.000264 0.000130 -0.042455 11 H 0.000287 0.000010 -0.000002 0.001174 0.001213 -0.048597 12 C -0.000026 -0.000001 0.000001 0.005109 -0.000094 -0.087329 13 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000773 14 C -0.000001 0.000000 0.000000 -0.000070 0.000007 -0.000126 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000034 16 H 0.000000 0.000000 0.000000 0.000004 0.000002 0.000325 7 8 9 10 11 12 1 C 0.000705 0.001301 -0.000152 0.001048 0.000287 -0.000026 2 H 0.001575 -0.000002 0.000078 0.000129 0.000010 -0.000001 3 H -0.000006 -0.000048 -0.000045 -0.000010 -0.000002 0.000001 4 C -0.047899 -0.044310 -0.083245 -0.000264 0.001174 0.005109 5 H 0.002989 -0.002237 0.001343 0.000130 0.001213 -0.000094 6 C 0.386450 0.389598 0.232451 -0.042455 -0.048597 -0.087329 7 H 0.493850 -0.022234 -0.041541 -0.001232 0.002908 -0.000045 8 H -0.022234 0.492477 -0.047684 0.002963 -0.000912 -0.000242 9 C -0.041541 -0.047684 5.461444 0.383060 0.395568 0.274211 10 H -0.001232 0.002963 0.383060 0.486477 -0.021984 -0.041851 11 H 0.002908 -0.000912 0.395568 -0.021984 0.486270 -0.048239 12 C -0.000045 -0.000242 0.274211 -0.041851 -0.048239 5.328788 13 H 0.000215 0.000028 -0.013388 -0.001254 0.001075 0.379101 14 C 0.000383 0.002959 -0.111968 0.003325 -0.001981 0.499381 15 H -0.000002 -0.000015 0.002602 -0.000056 0.000090 -0.048057 16 H 0.000009 0.000535 -0.000850 0.000067 0.001409 -0.056741 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000005 -0.000070 0.000001 0.000004 5 H 0.000000 0.000007 0.000000 0.000002 6 C 0.000773 -0.000126 -0.000034 0.000325 7 H 0.000215 0.000383 -0.000002 0.000009 8 H 0.000028 0.002959 -0.000015 0.000535 9 C -0.013388 -0.111968 0.002602 -0.000850 10 H -0.001254 0.003325 -0.000056 0.000067 11 H 0.001075 -0.001981 0.000090 0.001409 12 C 0.379101 0.499381 -0.048057 -0.056741 13 H 0.508978 -0.050200 -0.002148 0.002046 14 C -0.050200 5.266903 0.395705 0.398537 15 H -0.002148 0.395705 0.458232 -0.018704 16 H 0.002046 0.398537 -0.018704 0.470619 Mulliken atomic charges: 1 1 C -0.432130 2 H 0.205368 3 H 0.215370 4 C -0.197839 5 H 0.214587 6 C -0.451879 7 H 0.223875 8 H 0.227824 9 C -0.451882 10 H 0.231906 11 H 0.231712 12 C -0.203966 13 H 0.174780 14 C -0.402854 15 H 0.212387 16 H 0.202742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011392 4 C 0.016748 6 C -0.000179 9 C 0.011735 12 C -0.029186 14 C 0.012275 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 882.9694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0065 Y= -0.0872 Z= -0.0779 Tot= 0.1171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6687 YY= -37.4028 ZZ= -41.4487 XY= -0.5555 XZ= 1.5340 YZ= 2.0403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5047 YY= 1.7706 ZZ= -2.2753 XY= -0.5555 XZ= 1.5340 YZ= 2.0403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9303 YYY= -0.4734 ZZZ= -0.5013 XYY= 0.9562 XXY= 2.3230 XXZ= 1.8021 XZZ= -1.0200 YZZ= -0.1831 YYZ= 0.0394 XYZ= -0.2927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.4652 YYYY= -116.3369 ZZZZ= -90.4909 XXXY= -6.5536 XXXZ= 36.8133 YYYX= -1.4842 YYYZ= 4.3482 ZZZX= -0.6615 ZZZY= 2.9488 XXYY= -184.0766 XXZZ= -201.9013 YYZZ= -34.2778 XXYZ= 14.6224 YYXZ= 1.3945 ZZXY= -0.7770 N-N= 2.129347538457D+02 E-N=-9.637024290166D+02 KE= 2.309374444964D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009888699 0.004520971 -0.003899703 2 1 0.000756389 0.000694756 -0.001441201 3 1 -0.001559527 -0.000709775 0.001354444 4 6 0.002807619 -0.024593973 -0.001639221 5 1 0.009517404 0.000852110 0.006306652 6 6 0.000389648 0.020220301 -0.002311891 7 1 -0.002216570 0.000763380 -0.000919002 8 1 0.001064326 0.002183354 0.002105198 9 6 0.002332004 0.021096965 0.001141883 10 1 0.003065817 -0.000713914 0.000507362 11 1 -0.003291576 0.001994405 -0.001495962 12 6 -0.087064437 -0.010431489 -0.028676949 13 1 0.075365866 -0.051874301 0.024002863 14 6 0.011201398 0.047684398 0.007197025 15 1 -0.000084415 -0.005949502 -0.001838757 16 1 -0.002395247 -0.005737686 -0.000392742 ------------------------------------------------------------------- Cartesian Forces: Max 0.087064437 RMS 0.021303893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092287789 RMS 0.014196928 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01251 0.01783 Eigenvalues --- 0.02681 0.02681 0.03199 0.03199 0.04202 Eigenvalues --- 0.04203 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15981 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17816 0.21957 Eigenvalues --- 0.21957 0.22001 0.22002 0.27451 0.31466 Eigenvalues --- 0.31468 0.35174 0.35175 0.35560 0.35560 Eigenvalues --- 0.36355 0.36657 0.36805 0.37230 0.37230 Eigenvalues --- 0.53930 0.62913 RFO step: Lambda=-5.48577121D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.06543777 RMS(Int)= 0.00795631 Iteration 2 RMS(Cart)= 0.00790779 RMS(Int)= 0.00020261 Iteration 3 RMS(Cart)= 0.00005608 RMS(Int)= 0.00019887 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00079 0.00000 0.00118 0.00118 2.03185 R2 2.02841 -0.00072 0.00000 -0.00107 -0.00107 2.02733 R3 2.48707 -0.00469 0.00000 -0.00433 -0.00433 2.48274 R4 2.03530 0.00257 0.00000 0.00388 0.00388 2.03918 R5 2.85132 0.00225 0.00000 0.00385 0.00385 2.85516 R6 2.04776 0.00136 0.00000 0.00210 0.00210 2.04986 R7 2.05393 -0.00311 0.00000 -0.00484 -0.00484 2.04909 R8 2.93355 0.00093 0.00000 0.00179 0.00179 2.93535 R9 2.04775 0.00001 0.00000 0.00001 0.00001 2.04776 R10 2.05391 -0.00287 0.00000 -0.00447 -0.00447 2.04944 R11 2.85129 0.00325 0.00000 0.00556 0.00556 2.85684 R12 2.48709 -0.09229 0.00000 -0.25048 -0.25048 2.23661 R13 2.56096 -0.03671 0.00000 -0.03908 -0.03908 2.52188 R14 2.02201 0.00125 0.00000 0.00184 0.00184 2.02385 R15 2.02201 0.00338 0.00000 0.00501 0.00501 2.02702 A1 2.03035 0.00048 0.00000 0.00140 0.00140 2.03175 A2 2.12595 0.00118 0.00000 0.00348 0.00348 2.12943 A3 2.12688 -0.00166 0.00000 -0.00488 -0.00488 2.12200 A4 2.08915 0.00091 0.00000 -0.00497 -0.00500 2.08416 A5 2.30690 -0.02422 0.00000 -0.05564 -0.05566 2.25123 A6 1.88660 0.02334 0.00000 0.06100 0.06098 1.94758 A7 1.92524 0.00217 0.00000 0.00970 0.00971 1.93495 A8 1.91306 -0.00059 0.00000 -0.00439 -0.00440 1.90866 A9 1.94388 -0.00119 0.00000 -0.00282 -0.00283 1.94105 A10 1.87943 -0.00013 0.00000 -0.00004 -0.00003 1.87939 A11 1.90246 -0.00023 0.00000 0.00026 0.00026 1.90272 A12 1.89843 -0.00001 0.00000 -0.00278 -0.00280 1.89563 A13 1.90244 -0.00318 0.00000 -0.01000 -0.01001 1.89243 A14 1.89846 0.00274 0.00000 0.00945 0.00946 1.90792 A15 1.94385 0.00110 0.00000 0.00289 0.00289 1.94673 A16 1.87941 -0.00012 0.00000 -0.00152 -0.00148 1.87793 A17 1.92524 0.00267 0.00000 0.01047 0.01049 1.93573 A18 1.91310 -0.00323 0.00000 -0.01141 -0.01141 1.90169 A19 2.30686 -0.03927 0.00000 -0.10665 -0.10672 2.20015 A20 2.05175 0.02762 0.00000 0.06372 0.06369 2.11543 A21 1.92325 0.01174 0.00000 0.04374 0.04372 1.96697 A22 2.09836 0.00460 0.00000 0.01354 0.01354 2.11189 A23 2.09241 0.00289 0.00000 0.00851 0.00851 2.10092 A24 2.09241 -0.00749 0.00000 -0.02205 -0.02205 2.07037 D1 -3.14090 -0.00039 0.00000 -0.00184 -0.00192 3.14036 D2 0.04052 -0.00228 0.00000 -0.01762 -0.01753 0.02299 D3 0.00337 -0.00058 0.00000 -0.00324 -0.00333 0.00004 D4 -3.09839 -0.00247 0.00000 -0.01902 -0.01894 -3.11733 D5 0.41055 -0.00021 0.00000 -0.00097 -0.00090 0.40964 D6 2.47708 0.00057 0.00000 0.00217 0.00222 2.47930 D7 -1.70441 -0.00060 0.00000 -0.00603 -0.00596 -1.71037 D8 -2.69465 -0.00168 0.00000 -0.01455 -0.01461 -2.70926 D9 -0.62812 -0.00090 0.00000 -0.01141 -0.01148 -0.63960 D10 1.47358 -0.00207 0.00000 -0.01961 -0.01967 1.45391 D11 1.06732 0.00033 0.00000 0.00299 0.00298 1.07030 D12 -0.97737 0.00071 0.00000 0.00509 0.00510 -0.97227 D13 -3.08770 0.00223 0.00000 0.01125 0.01124 -3.07646 D14 -1.06089 -0.00147 0.00000 -0.00754 -0.00754 -1.06842 D15 -3.10557 -0.00109 0.00000 -0.00543 -0.00542 -3.11100 D16 1.06728 0.00044 0.00000 0.00072 0.00071 1.06799 D17 -3.10558 -0.00117 0.00000 -0.00608 -0.00608 -3.11166 D18 1.13292 -0.00079 0.00000 -0.00398 -0.00396 1.12895 D19 -0.97741 0.00074 0.00000 0.00218 0.00217 -0.97524 D20 -1.70466 0.00317 0.00000 0.02028 0.01988 -1.68478 D21 1.49855 0.00038 0.00000 -0.00098 -0.00061 1.49794 D22 0.41025 0.00169 0.00000 0.01669 0.01632 0.42657 D23 -2.66973 -0.00109 0.00000 -0.00457 -0.00417 -2.67390 D24 2.47679 0.00118 0.00000 0.01416 0.01378 2.49057 D25 -0.60319 -0.00160 0.00000 -0.00710 -0.00671 -0.60990 D26 3.11749 0.00119 0.00000 0.01389 0.01455 3.13204 D27 -0.02410 0.00100 0.00000 0.01244 0.01310 -0.01100 D28 0.02454 0.00094 0.00000 0.00260 0.00194 0.02648 D29 -3.11705 0.00075 0.00000 0.00115 0.00049 -3.11656 Item Value Threshold Converged? Maximum Force 0.092288 0.000450 NO RMS Force 0.014197 0.000300 NO Maximum Displacement 0.341005 0.001800 NO RMS Displacement 0.067928 0.001200 NO Predicted change in Energy=-2.627311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771655 0.623345 0.341862 2 1 0 2.524979 1.643960 0.110420 3 1 0 3.734911 0.453365 0.782527 4 6 0 1.942010 -0.365920 0.098680 5 1 0 2.233151 -1.374910 0.346895 6 6 0 0.571437 -0.322929 -0.535721 7 1 0 0.460615 0.559620 -1.156595 8 1 0 0.442453 -1.191480 -1.171923 9 6 0 -0.547164 -0.327337 0.542013 10 1 0 -0.433759 0.557601 1.157055 11 1 0 -0.422392 -1.191721 1.185015 12 6 0 -1.921886 -0.376013 -0.085072 13 1 0 -2.624621 0.552664 -0.296118 14 6 0 -2.487343 -1.536843 -0.422241 15 1 0 -3.465012 -1.568117 -0.858330 16 1 0 -1.966651 -2.460738 -0.261374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075207 0.000000 3 H 1.072819 1.825700 0.000000 4 C 1.313809 2.092751 2.086473 0.000000 5 H 2.069549 3.042147 2.405753 1.079090 0.000000 6 C 2.550793 2.846485 3.513969 1.510888 2.155683 7 H 2.755057 2.653812 3.806902 2.151016 3.024033 8 H 3.318179 3.744468 4.167213 2.131819 2.355218 9 C 3.458094 3.675642 4.359301 2.528640 2.977521 10 H 3.308102 3.321106 4.186758 2.759951 3.391661 11 H 3.769258 4.228810 4.489039 2.729921 2.790683 12 C 4.817709 4.888059 5.782729 3.868276 4.295198 13 H 5.434318 5.279638 6.451123 4.674803 5.265639 14 C 5.736490 5.960252 6.642954 4.611028 4.785483 15 H 6.718555 6.865559 7.656219 5.621123 5.827431 16 H 5.685684 6.096024 6.487644 4.449217 4.380336 6 7 8 9 10 6 C 0.000000 7 H 1.084740 0.000000 8 H 1.084329 1.751262 0.000000 9 C 1.553319 2.165082 2.159552 0.000000 10 H 2.156675 2.480502 3.041574 1.083629 0.000000 11 H 2.168739 3.054511 2.510601 1.084518 1.749582 12 C 2.534278 2.774866 2.726964 1.511777 2.151521 13 H 3.322478 3.202991 3.635385 2.406802 2.628995 14 C 3.292810 3.691191 3.043847 2.481327 3.331378 15 H 4.236447 4.475128 3.938080 3.466170 4.215324 16 H 3.329772 3.976884 2.871219 2.685475 3.670432 11 12 13 14 15 11 H 0.000000 12 C 2.127672 0.000000 13 H 3.175917 1.183562 0.000000 14 C 2.639395 1.334522 2.097807 0.000000 15 H 3.684355 2.097683 2.349479 1.070976 0.000000 16 H 2.467222 2.092645 3.084595 1.072651 1.843425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911310 0.247229 0.002546 2 1 0 -2.927513 1.183663 0.530655 3 1 0 -3.831348 -0.056984 -0.457807 4 6 0 -1.826062 -0.489051 -0.076341 5 1 0 -1.857229 -1.422766 -0.616378 6 6 0 -0.462650 -0.240029 0.525221 7 1 0 -0.533738 0.419047 1.383839 8 1 0 -0.042789 -1.180081 0.865500 9 6 0 0.504881 0.387181 -0.515591 10 1 0 0.097595 1.340567 -0.830909 11 1 0 0.555546 -0.252915 -1.389600 12 6 0 1.896266 0.555748 0.051068 13 1 0 2.339763 1.544724 0.526521 14 6 0 2.783849 -0.440074 0.012557 15 1 0 3.771501 -0.314290 0.407159 16 1 0 2.518363 -1.386994 -0.415743 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6994785 1.4420439 1.4000046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.4849972705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.678751710 A.U. after 12 cycles Convg = 0.4170D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004331406 0.004669457 -0.001718307 2 1 0.000555980 -0.000062665 -0.001140537 3 1 -0.000440943 0.000135469 0.001240325 4 6 0.000521848 -0.016417114 -0.002634586 5 1 0.003684691 0.002175527 0.003347081 6 6 0.000798522 0.010724403 0.000011787 7 1 -0.000218065 0.000223300 0.000292870 8 1 0.000013244 0.000740180 0.000236694 9 6 -0.001255864 0.010522954 -0.001054088 10 1 0.000221575 -0.000480050 0.000230696 11 1 -0.000083884 0.000203358 -0.000511085 12 6 -0.055305556 0.008984161 -0.016213614 13 1 0.047408712 -0.034945988 0.014332827 14 6 0.011310487 0.020919885 0.005413537 15 1 -0.000313890 -0.003516181 -0.001141714 16 1 -0.002565451 -0.003876696 -0.000691888 ------------------------------------------------------------------- Cartesian Forces: Max 0.055305556 RMS 0.013142568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058124711 RMS 0.008557666 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= -2.85D-02 DEPred=-2.63D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1507D-01 Trust test= 1.09D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00649 0.00649 0.01340 0.01751 Eigenvalues --- 0.02681 0.02684 0.03198 0.03199 0.04182 Eigenvalues --- 0.04227 0.05440 0.05461 0.09066 0.09125 Eigenvalues --- 0.11818 0.12673 0.13276 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.17016 0.21869 Eigenvalues --- 0.21953 0.21955 0.23357 0.27450 0.31466 Eigenvalues --- 0.31648 0.35175 0.35232 0.35560 0.35574 Eigenvalues --- 0.36417 0.36661 0.36811 0.37224 0.37230 Eigenvalues --- 0.54423 0.63120 RFO step: Lambda=-2.65354025D-03 EMin= 2.29994432D-03 Quartic linear search produced a step of 0.94937. Iteration 1 RMS(Cart)= 0.09349187 RMS(Int)= 0.01428152 Iteration 2 RMS(Cart)= 0.01407316 RMS(Int)= 0.00026110 Iteration 3 RMS(Cart)= 0.00017253 RMS(Int)= 0.00022426 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00006 0.00112 -0.00187 -0.00075 2.03109 R2 2.02733 0.00009 -0.00102 0.00246 0.00145 2.02878 R3 2.48274 0.00061 -0.00411 0.00909 0.00497 2.48771 R4 2.03918 -0.00027 0.00369 -0.00864 -0.00495 2.03423 R5 2.85516 -0.00012 0.00365 -0.00814 -0.00449 2.85068 R6 2.04986 0.00004 0.00200 -0.00372 -0.00173 2.04813 R7 2.04909 -0.00073 -0.00460 0.00503 0.00043 2.04951 R8 2.93535 0.00068 0.00170 0.00119 0.00289 2.93824 R9 2.04776 -0.00024 0.00001 -0.00132 -0.00130 2.04646 R10 2.04944 -0.00047 -0.00425 0.00575 0.00151 2.05095 R11 2.85684 -0.00079 0.00528 -0.01555 -0.01027 2.84657 R12 2.23661 -0.05812 -0.23780 -0.04474 -0.28254 1.95407 R13 2.52188 -0.01624 -0.03710 0.00834 -0.02876 2.49312 R14 2.02385 0.00085 0.00175 0.00104 0.00279 2.02664 R15 2.02702 0.00199 0.00476 0.00110 0.00585 2.03287 A1 2.03175 -0.00005 0.00133 -0.00404 -0.00271 2.02904 A2 2.12943 0.00009 0.00330 -0.00729 -0.00399 2.12543 A3 2.12200 -0.00004 -0.00463 0.01132 0.00669 2.12869 A4 2.08416 0.00180 -0.00474 0.01876 0.01400 2.09815 A5 2.25123 -0.01409 -0.05285 -0.00363 -0.05649 2.19474 A6 1.94758 0.01231 0.05790 -0.01532 0.04256 1.99014 A7 1.93495 0.00005 0.00922 -0.03345 -0.02423 1.91072 A8 1.90866 0.00033 -0.00418 0.02380 0.01960 1.92826 A9 1.94105 -0.00035 -0.00269 0.00272 -0.00011 1.94093 A10 1.87939 -0.00001 -0.00003 0.00097 0.00106 1.88045 A11 1.90272 0.00044 0.00025 -0.00033 -0.00021 1.90251 A12 1.89563 -0.00047 -0.00266 0.00694 0.00416 1.89978 A13 1.89243 -0.00069 -0.00950 0.00950 -0.00014 1.89229 A14 1.90792 0.00037 0.00898 -0.01308 -0.00418 1.90374 A15 1.94673 0.00041 0.00274 -0.00305 -0.00042 1.94631 A16 1.87793 0.00000 -0.00141 0.00507 0.00383 1.88176 A17 1.93573 0.00013 0.00996 -0.03389 -0.02391 1.91182 A18 1.90169 -0.00024 -0.01083 0.03555 0.02477 1.92646 A19 2.20015 -0.02458 -0.10131 -0.02624 -0.12762 2.07253 A20 2.11543 0.01126 0.06046 -0.03816 0.02227 2.13770 A21 1.96697 0.01337 0.04151 0.06392 0.10541 2.07238 A22 2.11189 0.00194 0.01285 -0.00953 0.00331 2.11521 A23 2.10092 0.00329 0.00808 0.01877 0.02684 2.12776 A24 2.07037 -0.00523 -0.02093 -0.00923 -0.03017 2.04020 D1 3.14036 -0.00037 -0.00183 -0.00629 -0.00821 3.13215 D2 0.02299 -0.00181 -0.01664 0.00432 -0.01223 0.01076 D3 0.00004 -0.00042 -0.00316 -0.00030 -0.00355 -0.00351 D4 -3.11733 -0.00186 -0.01798 0.01031 -0.00757 -3.12490 D5 0.40964 -0.00005 -0.00086 -0.00019 -0.00087 0.40878 D6 2.47930 0.00018 0.00211 -0.00443 -0.00235 2.47695 D7 -1.71037 -0.00041 -0.00566 0.02140 0.01579 -1.69458 D8 -2.70926 -0.00131 -0.01387 0.00938 -0.00445 -2.71371 D9 -0.63960 -0.00108 -0.01090 0.00513 -0.00593 -0.64553 D10 1.45391 -0.00167 -0.01867 0.03096 0.01221 1.46612 D11 1.07030 -0.00003 0.00283 -0.03513 -0.03231 1.03800 D12 -0.97227 0.00014 0.00484 -0.03932 -0.03449 -1.00676 D13 -3.07646 -0.00007 0.01067 -0.07315 -0.06249 -3.13896 D14 -1.06842 -0.00017 -0.00716 0.00537 -0.00177 -1.07020 D15 -3.11100 0.00001 -0.00515 0.00119 -0.00396 -3.11495 D16 1.06799 -0.00021 0.00068 -0.03264 -0.03196 1.03604 D17 -3.11166 -0.00014 -0.00577 0.00051 -0.00525 -3.11691 D18 1.12895 0.00004 -0.00376 -0.00367 -0.00744 1.12152 D19 -0.97524 -0.00018 0.00206 -0.03751 -0.03544 -1.01068 D20 -1.68478 0.00200 0.01887 0.01375 0.03214 -1.65264 D21 1.49794 0.00004 -0.00058 0.02801 0.02786 1.52580 D22 0.42657 0.00149 0.01549 0.00039 0.01555 0.44212 D23 -2.67390 -0.00046 -0.00396 0.01465 0.01128 -2.66263 D24 2.49057 0.00142 0.01308 0.00841 0.02092 2.51149 D25 -0.60990 -0.00053 -0.00637 0.02267 0.01665 -0.59325 D26 3.13204 0.00102 0.01381 -0.02668 -0.01218 3.11986 D27 -0.01100 0.00102 0.01244 -0.01610 -0.00298 -0.01398 D28 0.02648 0.00015 0.00184 -0.01253 -0.01137 0.01511 D29 -3.11656 0.00015 0.00047 -0.00195 -0.00217 -3.11872 Item Value Threshold Converged? Maximum Force 0.058125 0.000450 NO RMS Force 0.008558 0.000300 NO Maximum Displacement 0.457722 0.001800 NO RMS Displacement 0.095574 0.001200 NO Predicted change in Energy=-1.603961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711648 0.668078 0.327022 2 1 0 2.392283 1.657524 0.054601 3 1 0 3.683156 0.589682 0.777148 4 6 0 1.955073 -0.387925 0.113798 5 1 0 2.303680 -1.368553 0.388800 6 6 0 0.590248 -0.379052 -0.528691 7 1 0 0.488052 0.504624 -1.147844 8 1 0 0.465991 -1.246508 -1.167707 9 6 0 -0.536035 -0.379291 0.543241 10 1 0 -0.420331 0.502350 1.161366 11 1 0 -0.418658 -1.249656 1.180891 12 6 0 -1.902335 -0.374146 -0.090998 13 1 0 -2.382405 0.531001 -0.230625 14 6 0 -2.526622 -1.483439 -0.437841 15 1 0 -3.507741 -1.456724 -0.870092 16 1 0 -2.083620 -2.453418 -0.295978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073586 1.824476 0.000000 4 C 1.316440 2.092491 2.093328 0.000000 5 H 2.078009 3.045765 2.426613 1.076469 0.000000 6 C 2.515763 2.781223 3.494243 1.508515 2.180998 7 H 2.673261 2.530048 3.731155 2.130853 3.027635 8 H 3.307995 3.692972 4.183803 2.144011 2.411372 9 C 3.419237 3.600338 4.335342 2.527867 3.011059 10 H 3.245442 3.235762 4.122361 2.744546 3.393726 11 H 3.769033 4.197810 4.513430 2.741507 2.837722 12 C 4.748665 4.753170 5.734139 3.862865 4.348519 13 H 5.126319 4.914067 6.148990 4.447108 5.094251 14 C 5.714325 5.856942 6.658481 4.646509 4.901872 15 H 6.680469 6.735272 7.655728 5.652672 5.946865 16 H 5.755559 6.087401 6.608158 4.554692 4.571023 6 7 8 9 10 6 C 0.000000 7 H 1.083825 0.000000 8 H 1.084556 1.751384 0.000000 9 C 1.554848 2.165601 2.164131 0.000000 10 H 2.157413 2.481454 3.044446 1.082939 0.000000 11 H 2.167605 3.053298 2.509686 1.085316 1.752116 12 C 2.530725 2.757374 2.743954 1.506341 2.129084 13 H 3.123093 3.013555 3.485831 2.199223 2.405867 14 C 3.307991 3.680321 3.089429 2.478729 3.307156 15 H 4.251053 4.459865 3.990402 3.462573 4.182929 16 H 3.392156 4.011133 2.952467 2.720535 3.691469 11 12 13 14 15 11 H 0.000000 12 C 2.141383 0.000000 13 H 3.003236 1.034048 0.000000 14 C 2.668044 1.319304 2.030198 0.000000 15 H 3.713737 2.087173 2.371993 1.072450 0.000000 16 H 2.530273 2.097201 3.000050 1.075749 1.830608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869923 0.296810 -0.031892 2 1 0 2.805777 1.212326 -0.591290 3 1 0 3.823258 0.075783 0.409567 4 6 0 1.837898 -0.510088 0.097926 5 1 0 1.932688 -1.425250 0.656743 6 6 0 0.470118 -0.294892 -0.500811 7 1 0 0.550878 0.360610 -1.360155 8 1 0 0.052509 -1.236161 -0.841218 9 6 0 -0.502183 0.341763 0.532075 10 1 0 -0.090980 1.292365 0.848344 11 1 0 -0.562967 -0.300599 1.404765 12 6 0 -1.871572 0.556383 -0.057649 13 1 0 -2.099316 1.480014 -0.462981 14 6 0 -2.804629 -0.376173 -0.040122 15 1 0 -3.779425 -0.194315 -0.448597 16 1 0 -2.629748 -1.347592 0.387659 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8521852 1.4541185 1.4129651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 214.6365588754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.688366296 A.U. after 13 cycles Convg = 0.4665D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001615038 -0.000426293 -0.000381507 2 1 0.000229622 0.000101635 -0.000909863 3 1 -0.000819895 -0.000093680 0.001038168 4 6 0.002600731 -0.006337835 -0.003433823 5 1 0.002303952 0.001091866 0.003065616 6 6 -0.000386582 0.007914236 0.001187948 7 1 -0.001596989 0.000275587 -0.000869969 8 1 0.000338332 0.000394380 0.000829388 9 6 0.003344081 0.002783078 -0.000820369 10 1 0.002012499 -0.000319903 0.001314888 11 1 -0.000614000 0.000582746 -0.000674730 12 6 0.007212951 -0.040362781 0.006655801 13 1 -0.011511344 0.032322456 -0.005454516 14 6 0.000068690 0.003427240 -0.000199575 15 1 -0.000386071 -0.001712752 -0.001632489 16 1 -0.001180939 0.000360020 0.000285031 ------------------------------------------------------------------- Cartesian Forces: Max 0.040362781 RMS 0.008071331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034374075 RMS 0.004561406 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.61D-03 DEPred=-1.60D-02 R= 5.99D-01 SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0831D+00 Trust test= 5.99D-01 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01464 0.01738 Eigenvalues --- 0.02682 0.02685 0.03198 0.03199 0.04193 Eigenvalues --- 0.04259 0.05450 0.05459 0.09078 0.09103 Eigenvalues --- 0.12637 0.12786 0.13870 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16238 0.21572 0.21954 Eigenvalues --- 0.21966 0.23063 0.27447 0.31173 0.31477 Eigenvalues --- 0.33371 0.35175 0.35230 0.35564 0.35587 Eigenvalues --- 0.36425 0.36661 0.36811 0.37218 0.37280 Eigenvalues --- 0.54135 0.63120 RFO step: Lambda=-4.63601248D-03 EMin= 2.30280753D-03 Quartic linear search produced a step of -0.19740. Iteration 1 RMS(Cart)= 0.07274424 RMS(Int)= 0.00282948 Iteration 2 RMS(Cart)= 0.00330805 RMS(Int)= 0.00048115 Iteration 3 RMS(Cart)= 0.00001093 RMS(Int)= 0.00048103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00026 0.00015 0.00041 0.00056 2.03165 R2 2.02878 -0.00030 -0.00029 -0.00030 -0.00059 2.02819 R3 2.48771 -0.00164 -0.00098 -0.00095 -0.00193 2.48578 R4 2.03423 0.00053 0.00098 0.00002 0.00099 2.03523 R5 2.85068 0.00221 0.00089 0.00451 0.00539 2.85607 R6 2.04813 0.00087 0.00034 0.00158 0.00192 2.05005 R7 2.04951 -0.00084 -0.00008 -0.00206 -0.00214 2.04737 R8 2.93824 0.00040 -0.00057 0.00211 0.00154 2.93978 R9 2.04646 0.00071 0.00026 0.00120 0.00146 2.04792 R10 2.05095 -0.00093 -0.00030 -0.00193 -0.00223 2.04872 R11 2.84657 0.00538 0.00203 0.01091 0.01293 2.85951 R12 1.95407 0.03437 0.05577 0.03376 0.08954 2.04360 R13 2.49312 -0.00063 0.00568 -0.01020 -0.00453 2.48860 R14 2.02664 0.00097 -0.00055 0.00292 0.00237 2.02901 R15 2.03287 -0.00077 -0.00116 0.00027 -0.00089 2.03198 A1 2.02904 0.00023 0.00053 0.00040 0.00093 2.02998 A2 2.12543 0.00007 0.00079 -0.00057 0.00022 2.12565 A3 2.12869 -0.00029 -0.00132 0.00018 -0.00114 2.12755 A4 2.09815 -0.00131 -0.00276 -0.00629 -0.00959 2.08856 A5 2.19474 -0.00442 0.01115 -0.03749 -0.02690 2.16784 A6 1.99014 0.00575 -0.00840 0.04481 0.03583 2.02597 A7 1.91072 0.00116 0.00478 0.00758 0.01233 1.92305 A8 1.92826 -0.00074 -0.00387 -0.00258 -0.00646 1.92179 A9 1.94093 0.00062 0.00002 0.00231 0.00231 1.94324 A10 1.88045 0.00004 -0.00021 -0.00090 -0.00111 1.87935 A11 1.90251 -0.00027 0.00004 0.00294 0.00294 1.90545 A12 1.89978 -0.00084 -0.00082 -0.00946 -0.01028 1.88951 A13 1.89229 -0.00169 0.00003 -0.01264 -0.01259 1.87971 A14 1.90374 0.00086 0.00082 0.00517 0.00601 1.90975 A15 1.94631 0.00040 0.00008 0.00269 0.00279 1.94910 A16 1.88176 -0.00028 -0.00076 -0.00390 -0.00467 1.87708 A17 1.91182 0.00173 0.00472 0.00513 0.00987 1.92169 A18 1.92646 -0.00106 -0.00489 0.00304 -0.00187 1.92458 A19 2.07253 -0.00703 0.02519 -0.08233 -0.05816 2.01437 A20 2.13770 0.00590 -0.00440 0.03391 0.02843 2.16613 A21 2.07238 0.00118 -0.02081 0.05118 0.02921 2.10159 A22 2.11521 0.00198 -0.00065 0.01226 0.01160 2.12680 A23 2.12776 -0.00028 -0.00530 0.00838 0.00308 2.13084 A24 2.04020 -0.00169 0.00596 -0.02060 -0.01465 2.02555 D1 3.13215 -0.00006 0.00162 0.00514 0.00634 3.13849 D2 0.01076 -0.00150 0.00241 -0.06163 -0.05880 -0.04804 D3 -0.00351 -0.00037 0.00070 0.00074 0.00102 -0.00249 D4 -3.12490 -0.00181 0.00150 -0.06604 -0.06412 3.09416 D5 0.40878 0.00014 0.00017 -0.02414 -0.02368 0.38510 D6 2.47695 0.00046 0.00046 -0.02213 -0.02138 2.45557 D7 -1.69458 -0.00069 -0.00312 -0.03428 -0.03713 -1.73171 D8 -2.71371 -0.00116 0.00088 -0.08687 -0.08626 -2.79997 D9 -0.64553 -0.00084 0.00117 -0.08486 -0.08397 -0.72949 D10 1.46612 -0.00199 -0.00241 -0.09701 -0.09972 1.36640 D11 1.03800 0.00021 0.00638 -0.05328 -0.04690 0.99109 D12 -1.00676 0.00101 0.00681 -0.04441 -0.03759 -1.04435 D13 -3.13896 0.00150 0.01234 -0.05353 -0.04121 3.10302 D14 -1.07020 -0.00145 0.00035 -0.06611 -0.06576 -1.13596 D15 -3.11495 -0.00065 0.00078 -0.05723 -0.05645 3.11178 D16 1.03604 -0.00016 0.00631 -0.06636 -0.06007 0.97597 D17 -3.11691 -0.00088 0.00104 -0.06135 -0.06031 3.10596 D18 1.12152 -0.00007 0.00147 -0.05248 -0.05100 1.07052 D19 -1.01068 0.00041 0.00700 -0.06160 -0.05461 -1.06529 D20 -1.65264 0.00206 -0.00634 0.14533 0.13814 -1.51451 D21 1.52580 0.00027 -0.00550 0.05560 0.05094 1.57674 D22 0.44212 0.00134 -0.00307 0.13464 0.13070 0.57282 D23 -2.66263 -0.00044 -0.00223 0.04490 0.04350 -2.61912 D24 2.51149 0.00142 -0.00413 0.13486 0.12990 2.64139 D25 -0.59325 -0.00036 -0.00329 0.04512 0.04271 -0.55055 D26 3.11986 0.00188 0.00240 0.06718 0.07077 -3.09255 D27 -0.01398 0.00143 0.00059 0.06125 0.06303 0.04905 D28 0.01511 0.00027 0.00224 -0.01985 -0.01880 -0.00369 D29 -3.11872 -0.00019 0.00043 -0.02578 -0.02655 3.13791 Item Value Threshold Converged? Maximum Force 0.034374 0.000450 NO RMS Force 0.004561 0.000300 NO Maximum Displacement 0.236917 0.001800 NO RMS Displacement 0.072799 0.001200 NO Predicted change in Energy=-3.137463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698812 0.702891 0.299980 2 1 0 2.367991 1.668623 -0.037315 3 1 0 3.650570 0.672285 0.795091 4 6 0 1.976390 -0.380703 0.114884 5 1 0 2.342293 -1.331436 0.464367 6 6 0 0.605628 -0.389573 -0.521644 7 1 0 0.471090 0.496474 -1.132955 8 1 0 0.500073 -1.253540 -1.166797 9 6 0 -0.517428 -0.443915 0.553477 10 1 0 -0.381510 0.403613 1.215027 11 1 0 -0.404497 -1.343729 1.147558 12 6 0 -1.893913 -0.398923 -0.073415 13 1 0 -2.286901 0.591194 -0.259734 14 6 0 -2.575518 -1.465804 -0.435947 15 1 0 -3.531706 -1.390448 -0.918514 16 1 0 -2.208991 -2.462463 -0.266972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075104 0.000000 3 H 1.073273 1.824992 0.000000 4 C 1.315420 2.091949 2.091493 0.000000 5 H 2.071863 3.041825 2.415753 1.076995 0.000000 6 C 2.499992 2.752575 3.483246 1.511369 2.208015 7 H 2.656813 2.484471 3.722548 2.143005 3.064979 8 H 3.288390 3.647449 4.181320 2.141042 2.461816 9 C 3.423978 3.624569 4.321630 2.532881 2.995603 10 H 3.227268 3.275419 4.062782 2.717564 3.315567 11 H 3.812816 4.262028 4.542258 2.768114 2.830504 12 C 4.737778 4.737075 5.713412 3.874924 4.370839 13 H 5.018275 4.783131 6.030986 4.388686 5.064609 14 C 5.750077 5.867012 6.697093 4.711765 5.001349 15 H 6.684770 6.703794 7.666577 5.694437 6.034874 16 H 5.867489 6.169877 6.729716 4.690091 4.746395 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 H 1.083422 1.750581 0.000000 9 C 1.555665 2.169228 2.156419 0.000000 10 H 2.149329 2.499714 3.032562 1.083710 0.000000 11 H 2.171866 3.058388 2.486487 1.084136 1.748795 12 C 2.539430 2.741824 2.767133 1.513185 2.142782 13 H 3.065489 2.894477 3.463095 2.205402 2.416738 14 C 3.359362 3.690281 3.168353 2.501790 3.321763 15 H 4.275136 4.430444 4.041736 3.485478 4.206470 16 H 3.504827 4.085103 3.100033 2.758452 3.708153 11 12 13 14 15 11 H 0.000000 12 C 2.145180 0.000000 13 H 3.044313 1.081428 0.000000 14 C 2.689930 1.316910 2.084609 0.000000 15 H 3.748370 2.092768 2.431139 1.073706 0.000000 16 H 2.551208 2.096410 3.054659 1.075278 1.822991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866757 0.321137 -0.031779 2 1 0 2.784935 1.245338 -0.574923 3 1 0 3.815762 0.122216 0.428367 4 6 0 1.858906 -0.518930 0.062322 5 1 0 1.979585 -1.436729 0.612776 6 6 0 0.484788 -0.265371 -0.513649 7 1 0 0.542522 0.468629 -1.310386 8 1 0 0.083638 -1.178780 -0.936219 9 6 0 -0.501656 0.241313 0.577356 10 1 0 -0.074444 1.134088 1.018796 11 1 0 -0.585501 -0.502943 1.361195 12 6 0 -1.865451 0.548827 -0.001634 13 1 0 -1.985583 1.546256 -0.401869 14 6 0 -2.846582 -0.325624 -0.085107 15 1 0 -3.786267 -0.080997 -0.543360 16 1 0 -2.755217 -1.325184 0.300579 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9688700 1.4353508 1.4026194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 214.0310908187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.691008739 A.U. after 11 cycles Convg = 0.6224D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210058 0.000832658 -0.000192481 2 1 0.000041220 -0.000102092 0.000124772 3 1 0.000354235 0.000045554 -0.000429021 4 6 -0.001977016 -0.000346949 0.001082760 5 1 -0.000696271 0.000296824 0.000271559 6 6 -0.000314209 -0.000028326 -0.001265955 7 1 0.000118708 0.000036056 0.000519475 8 1 -0.000328014 -0.000135742 -0.001017924 9 6 0.000736635 0.000631817 0.002069025 10 1 -0.000635259 -0.000312060 0.000950343 11 1 0.000393359 -0.000715082 -0.000494416 12 6 0.002219571 0.002023884 -0.002211400 13 1 0.000170950 -0.004359941 -0.000462904 14 6 -0.001688860 0.001562529 0.000196833 15 1 -0.000051635 0.000049755 0.000388716 16 1 0.000446528 0.000521115 0.000470617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359941 RMS 0.001103172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003974177 RMS 0.000861635 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 Update second derivatives using D2CorX and points 2 3 4 DE= -2.64D-03 DEPred=-3.14D-03 R= 8.42D-01 SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1459D+00 Trust test= 8.42D-01 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00526 0.00651 0.01586 0.01809 Eigenvalues --- 0.02676 0.02719 0.03191 0.03249 0.04169 Eigenvalues --- 0.04279 0.05460 0.05481 0.09079 0.09117 Eigenvalues --- 0.12418 0.12754 0.13857 0.15998 0.15999 Eigenvalues --- 0.16000 0.16033 0.16240 0.21331 0.21955 Eigenvalues --- 0.22166 0.22822 0.27452 0.31362 0.31486 Eigenvalues --- 0.35174 0.35232 0.35549 0.35566 0.36430 Eigenvalues --- 0.36661 0.36811 0.37155 0.37227 0.39940 Eigenvalues --- 0.54110 0.63269 RFO step: Lambda=-8.36382500D-04 EMin= 2.30130682D-03 Quartic linear search produced a step of -0.05339. Iteration 1 RMS(Cart)= 0.05943031 RMS(Int)= 0.00125163 Iteration 2 RMS(Cart)= 0.00209513 RMS(Int)= 0.00002025 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00002023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 -0.00014 -0.00003 -0.00028 -0.00031 2.03134 R2 2.02819 0.00011 0.00003 0.00021 0.00024 2.02843 R3 2.48578 0.00145 0.00010 0.00192 0.00202 2.48781 R4 2.03523 -0.00041 -0.00005 -0.00102 -0.00107 2.03416 R5 2.85607 -0.00060 -0.00029 -0.00074 -0.00103 2.85504 R6 2.05005 -0.00028 -0.00010 -0.00037 -0.00048 2.04958 R7 2.04737 0.00075 0.00011 0.00160 0.00172 2.04909 R8 2.93978 -0.00050 -0.00008 -0.00134 -0.00142 2.93836 R9 2.04792 0.00026 -0.00008 0.00098 0.00090 2.04882 R10 2.04872 0.00036 0.00012 0.00058 0.00069 2.04942 R11 2.85951 -0.00033 -0.00069 0.00163 0.00094 2.86045 R12 2.04360 -0.00397 -0.00478 -0.00035 -0.00513 2.03847 R13 2.48860 -0.00135 0.00024 -0.00347 -0.00323 2.48537 R14 2.02901 -0.00013 -0.00013 0.00026 0.00013 2.02914 R15 2.03198 -0.00026 0.00005 -0.00081 -0.00076 2.03122 A1 2.02998 -0.00011 -0.00005 -0.00054 -0.00060 2.02937 A2 2.12565 -0.00004 -0.00001 -0.00033 -0.00036 2.12529 A3 2.12755 0.00015 0.00006 0.00087 0.00091 2.12847 A4 2.08856 -0.00013 0.00051 -0.00144 -0.00092 2.08765 A5 2.16784 0.00102 0.00144 -0.00173 -0.00028 2.16756 A6 2.02597 -0.00088 -0.00191 0.00343 0.00154 2.02751 A7 1.92305 0.00020 -0.00066 0.00262 0.00197 1.92501 A8 1.92179 0.00061 0.00034 0.00227 0.00260 1.92439 A9 1.94324 -0.00120 -0.00012 -0.00472 -0.00484 1.93840 A10 1.87935 -0.00025 0.00006 -0.00078 -0.00073 1.87862 A11 1.90545 0.00058 -0.00016 0.00370 0.00355 1.90900 A12 1.88951 0.00008 0.00055 -0.00303 -0.00248 1.88703 A13 1.87971 0.00113 0.00067 0.00592 0.00661 1.88632 A14 1.90975 0.00044 -0.00032 -0.00031 -0.00066 1.90909 A15 1.94910 -0.00236 -0.00015 -0.01044 -0.01059 1.93851 A16 1.87708 -0.00035 0.00025 0.00060 0.00085 1.87793 A17 1.92169 0.00057 -0.00053 0.00561 0.00510 1.92679 A18 1.92458 0.00064 0.00010 -0.00085 -0.00079 1.92380 A19 2.01437 0.00133 0.00311 -0.00452 -0.00142 2.01295 A20 2.16613 0.00099 -0.00152 0.01007 0.00855 2.17468 A21 2.10159 -0.00230 -0.00156 -0.00489 -0.00644 2.09515 A22 2.12680 0.00043 -0.00062 0.00491 0.00426 2.13106 A23 2.13084 -0.00099 -0.00016 -0.00480 -0.00500 2.12583 A24 2.02555 0.00056 0.00078 -0.00011 0.00064 2.02619 D1 3.13849 -0.00013 -0.00034 -0.00708 -0.00739 3.13110 D2 -0.04804 0.00026 0.00314 0.00036 0.00347 -0.04457 D3 -0.00249 0.00027 -0.00005 0.00301 0.00298 0.00049 D4 3.09416 0.00065 0.00342 0.01045 0.01384 3.10800 D5 0.38510 -0.00074 0.00126 -0.07881 -0.07757 0.30753 D6 2.45557 -0.00053 0.00114 -0.07676 -0.07563 2.37994 D7 -1.73171 -0.00080 0.00198 -0.08212 -0.08016 -1.81187 D8 -2.79997 -0.00035 0.00461 -0.07173 -0.06711 -2.86708 D9 -0.72949 -0.00015 0.00448 -0.06967 -0.06517 -0.79466 D10 1.36640 -0.00042 0.00532 -0.07504 -0.06970 1.29671 D11 0.99109 0.00020 0.00250 0.03533 0.03783 1.02892 D12 -1.04435 -0.00024 0.00201 0.03149 0.03350 -1.01085 D13 3.10302 0.00021 0.00220 0.03977 0.04195 -3.13821 D14 -1.13596 0.00034 0.00351 0.03261 0.03613 -1.09983 D15 3.11178 -0.00011 0.00301 0.02878 0.03180 -3.13961 D16 0.97597 0.00035 0.00321 0.03706 0.04025 1.01622 D17 3.10596 0.00027 0.00322 0.03321 0.03644 -3.14078 D18 1.07052 -0.00018 0.00272 0.02938 0.03211 1.10263 D19 -1.06529 0.00028 0.00292 0.03766 0.04056 -1.02473 D20 -1.51451 0.00017 -0.00737 0.09617 0.08884 -1.42567 D21 1.57674 0.00067 -0.00272 0.11105 0.10831 1.68505 D22 0.57282 0.00045 -0.00698 0.10058 0.09363 0.66645 D23 -2.61912 0.00095 -0.00232 0.11546 0.11310 -2.50602 D24 2.64139 0.00077 -0.00694 0.10427 0.09736 2.73875 D25 -0.55055 0.00127 -0.00228 0.11915 0.11683 -0.43372 D26 -3.09255 -0.00063 -0.00378 -0.01319 -0.01702 -3.10957 D27 0.04905 -0.00013 -0.00336 0.00205 -0.00136 0.04769 D28 -0.00369 0.00000 0.00100 0.00243 0.00348 -0.00021 D29 3.13791 0.00050 0.00142 0.01767 0.01914 -3.12614 Item Value Threshold Converged? Maximum Force 0.003974 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.188746 0.001800 NO RMS Displacement 0.058971 0.001200 NO Predicted change in Energy=-4.848198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729207 0.692596 0.302449 2 1 0 2.435161 1.664487 -0.050341 3 1 0 3.680507 0.634094 0.796205 4 6 0 1.968965 -0.367771 0.126944 5 1 0 2.302002 -1.326358 0.485964 6 6 0 0.605271 -0.336659 -0.522641 7 1 0 0.477973 0.581106 -1.086410 8 1 0 0.500095 -1.164686 -1.214798 9 6 0 -0.523141 -0.449361 0.541194 10 1 0 -0.417868 0.379275 1.232384 11 1 0 -0.394765 -1.366045 1.106312 12 6 0 -1.889393 -0.422961 -0.109879 13 1 0 -2.265270 0.558126 -0.354430 14 6 0 -2.594368 -1.491884 -0.410163 15 1 0 -3.548452 -1.427523 -0.898605 16 1 0 -2.253541 -2.481891 -0.167092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074940 0.000000 3 H 1.073402 1.824620 0.000000 4 C 1.316490 2.092568 2.093089 0.000000 5 H 2.071801 3.041466 2.416589 1.076429 0.000000 6 C 2.500248 2.752481 3.484077 1.510824 2.208096 7 H 2.647530 2.465307 3.715276 2.143748 3.072111 8 H 3.274213 3.620036 4.170703 2.143111 2.483062 9 C 3.455261 3.683724 4.348513 2.527618 2.958650 10 H 3.296517 3.381853 4.129390 2.734419 3.296062 11 H 3.826669 4.304702 4.550228 2.746440 2.767483 12 C 4.769270 4.802369 5.741266 3.866013 4.328850 13 H 5.039283 4.838446 6.056567 4.360935 5.011738 14 C 5.798294 5.948808 6.734179 4.730341 4.980450 15 H 6.733976 6.788498 7.705874 5.711105 6.012909 16 H 5.926686 6.260193 6.771280 4.731333 4.744967 6 7 8 9 10 6 C 0.000000 7 H 1.084589 0.000000 8 H 1.084330 1.750646 0.000000 9 C 1.554915 2.170987 2.154578 0.000000 10 H 2.153946 2.494007 3.035650 1.084189 0.000000 11 H 2.170989 3.059591 2.495771 1.084504 1.750020 12 C 2.530052 2.750670 2.735078 1.513683 2.147240 13 H 3.011468 2.839315 3.369801 2.202768 2.441897 14 C 3.403658 3.767476 3.214063 2.506375 3.307016 15 H 4.311003 4.503549 4.069373 3.490319 4.195973 16 H 3.591830 4.205742 3.227263 2.761726 3.676208 11 12 13 14 15 11 H 0.000000 12 C 2.145329 0.000000 13 H 3.055321 1.078712 0.000000 14 C 2.674656 1.315203 2.077005 0.000000 15 H 3.737541 2.093731 2.426001 1.073776 0.000000 16 H 2.514302 2.091667 3.045806 1.074877 1.823074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894488 0.289963 0.021026 2 1 0 2.853647 1.276059 -0.404937 3 1 0 3.833068 -0.003183 0.451517 4 6 0 1.853823 -0.516180 0.003808 5 1 0 1.936228 -1.500353 0.431958 6 6 0 0.499016 -0.141944 -0.550301 7 1 0 0.582348 0.728584 -1.191837 8 1 0 0.100639 -0.953924 -1.148428 9 6 0 -0.510190 0.155607 0.594568 10 1 0 -0.111639 0.968068 1.191669 11 1 0 -0.592062 -0.714099 1.237263 12 6 0 -1.868903 0.525971 0.039624 13 1 0 -1.975122 1.552555 -0.274164 14 6 0 -2.870940 -0.313631 -0.104425 15 1 0 -3.810031 -0.013690 -0.530027 16 1 0 -2.800843 -1.338734 0.211186 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4389868 1.4151511 1.3910756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.8193608692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.691694015 A.U. after 13 cycles Convg = 0.1980D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813351 -0.000343975 -0.000769780 2 1 -0.000134516 -0.000019569 0.000362322 3 1 0.000047989 -0.000034379 -0.000051706 4 6 -0.000386413 0.001947219 -0.000245159 5 1 -0.000914153 -0.000195865 0.000386594 6 6 0.000260141 -0.001092219 0.000117923 7 1 0.000195440 0.000205727 0.000570833 8 1 0.000206625 0.000005729 -0.000420687 9 6 -0.000852672 -0.000673640 -0.000322280 10 1 -0.000771902 -0.000193970 0.000327195 11 1 0.000189304 -0.000505871 -0.000616106 12 6 0.001980599 0.003647133 0.000953856 13 1 0.000223805 -0.001997966 -0.001058581 14 6 -0.001656475 -0.001055968 0.001031512 15 1 0.000386449 0.000386167 -0.000027146 16 1 0.000412428 -0.000078553 -0.000238791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647133 RMS 0.000911755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001655144 RMS 0.000515824 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= -6.85D-04 DEPred=-4.85D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.9271D+00 9.9375D-01 Trust test= 1.41D+00 RLast= 3.31D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.00251 0.00650 0.01624 0.01850 Eigenvalues --- 0.02705 0.02855 0.03195 0.03335 0.04265 Eigenvalues --- 0.04371 0.05469 0.05474 0.09025 0.09083 Eigenvalues --- 0.12296 0.12692 0.13255 0.15996 0.16000 Eigenvalues --- 0.16000 0.16094 0.16414 0.21500 0.21928 Eigenvalues --- 0.22783 0.24550 0.27551 0.31470 0.32350 Eigenvalues --- 0.35177 0.35234 0.35558 0.35577 0.36449 Eigenvalues --- 0.36660 0.36811 0.37208 0.37289 0.38840 Eigenvalues --- 0.55638 0.63552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03676412D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35756 -1.35756 Iteration 1 RMS(Cart)= 0.10820855 RMS(Int)= 0.03955622 Iteration 2 RMS(Cart)= 0.06097825 RMS(Int)= 0.00188530 Iteration 3 RMS(Cart)= 0.00260620 RMS(Int)= 0.00004363 Iteration 4 RMS(Cart)= 0.00000296 RMS(Int)= 0.00004354 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004354 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03134 -0.00010 -0.00042 -0.00043 -0.00085 2.03049 R2 2.02843 0.00002 0.00033 -0.00007 0.00026 2.02869 R3 2.48781 0.00004 0.00275 -0.00077 0.00197 2.48978 R4 2.03416 0.00002 -0.00145 0.00064 -0.00081 2.03334 R5 2.85504 -0.00068 -0.00140 -0.00362 -0.00502 2.85003 R6 2.04958 -0.00015 -0.00065 -0.00040 -0.00105 2.04853 R7 2.04909 0.00024 0.00233 0.00073 0.00306 2.05215 R8 2.93836 0.00013 -0.00193 0.00179 -0.00013 2.93823 R9 2.04882 -0.00001 0.00123 0.00006 0.00129 2.05010 R10 2.04942 0.00013 0.00094 0.00014 0.00108 2.05050 R11 2.86045 -0.00148 0.00128 -0.00827 -0.00700 2.85345 R12 2.03847 -0.00166 -0.00697 -0.00415 -0.01112 2.02735 R13 2.48537 0.00089 -0.00438 0.00274 -0.00163 2.48374 R14 2.02914 -0.00031 0.00018 -0.00141 -0.00123 2.02791 R15 2.03122 0.00015 -0.00103 0.00098 -0.00005 2.03118 A1 2.02937 0.00001 -0.00082 0.00054 -0.00031 2.02907 A2 2.12529 0.00003 -0.00049 0.00062 0.00011 2.12540 A3 2.12847 -0.00003 0.00124 -0.00096 0.00025 2.12871 A4 2.08765 0.00004 -0.00125 0.00142 0.00014 2.08779 A5 2.16756 0.00143 -0.00037 0.00842 0.00801 2.17557 A6 2.02751 -0.00146 0.00209 -0.00996 -0.00791 2.01960 A7 1.92501 -0.00039 0.00267 -0.00832 -0.00564 1.91937 A8 1.92439 -0.00005 0.00353 -0.00044 0.00308 1.92747 A9 1.93840 0.00030 -0.00657 0.00400 -0.00258 1.93582 A10 1.87862 0.00012 -0.00099 0.00327 0.00228 1.88090 A11 1.90900 0.00003 0.00482 -0.00060 0.00422 1.91322 A12 1.88703 -0.00001 -0.00337 0.00228 -0.00109 1.88594 A13 1.88632 0.00030 0.00897 0.00198 0.01096 1.89727 A14 1.90909 -0.00014 -0.00090 0.00143 0.00043 1.90952 A15 1.93851 0.00018 -0.01438 0.00355 -0.01086 1.92765 A16 1.87793 0.00015 0.00115 0.00458 0.00569 1.88362 A17 1.92679 -0.00049 0.00693 -0.01037 -0.00338 1.92342 A18 1.92380 0.00000 -0.00107 -0.00102 -0.00216 1.92164 A19 2.01295 0.00135 -0.00193 0.00412 0.00212 2.01507 A20 2.17468 -0.00059 0.01161 -0.00073 0.01080 2.18548 A21 2.09515 -0.00075 -0.00875 -0.00426 -0.01309 2.08206 A22 2.13106 -0.00041 0.00579 -0.00397 0.00166 2.13273 A23 2.12583 -0.00001 -0.00679 0.00184 -0.00510 2.12073 A24 2.02619 0.00043 0.00087 0.00275 0.00347 2.02966 D1 3.13110 0.00029 -0.01004 0.02092 0.01088 -3.14121 D2 -0.04457 0.00036 0.00471 0.01641 0.02113 -0.02344 D3 0.00049 0.00003 0.00405 -0.00181 0.00223 0.00272 D4 3.10800 0.00010 0.01879 -0.00632 0.01248 3.12048 D5 0.30753 -0.00037 -0.10531 -0.11338 -0.21868 0.08885 D6 2.37994 -0.00050 -0.10267 -0.11481 -0.21747 2.16247 D7 -1.81187 -0.00035 -0.10882 -0.10966 -0.21849 -2.03036 D8 -2.86708 -0.00028 -0.09110 -0.11755 -0.20866 -3.07574 D9 -0.79466 -0.00040 -0.08847 -0.11898 -0.20745 -1.00211 D10 1.29671 -0.00026 -0.09462 -0.11384 -0.20847 1.08824 D11 1.02892 0.00005 0.05136 -0.04476 0.00662 1.03555 D12 -1.01085 -0.00023 0.04548 -0.05210 -0.00663 -1.01749 D13 -3.13821 -0.00025 0.05695 -0.05411 0.00280 -3.13541 D14 -1.09983 0.00032 0.04905 -0.03653 0.01256 -1.08727 D15 -3.13961 0.00004 0.04317 -0.04387 -0.00070 -3.14031 D16 1.01622 0.00002 0.05464 -0.04588 0.00874 1.02496 D17 -3.14078 0.00016 0.04947 -0.04137 0.00814 -3.13264 D18 1.10263 -0.00012 0.04359 -0.04871 -0.00512 1.09751 D19 -1.02473 -0.00014 0.05507 -0.05072 0.00432 -1.02041 D20 -1.42567 0.00055 0.12060 0.20981 0.33042 -1.09525 D21 1.68505 0.00047 0.14703 0.17706 0.32412 2.00917 D22 0.66645 0.00072 0.12711 0.20778 0.33489 1.00135 D23 -2.50602 0.00065 0.15355 0.17503 0.32860 -2.17742 D24 2.73875 0.00061 0.13218 0.20632 0.33846 3.07722 D25 -0.43372 0.00053 0.15861 0.17358 0.33217 -0.10155 D26 -3.10957 0.00018 -0.02310 0.03772 0.01463 -3.09494 D27 0.04769 -0.00032 -0.00184 -0.01177 -0.01360 0.03409 D28 -0.00021 0.00013 0.00472 0.00367 0.00838 0.00816 D29 -3.12614 -0.00037 0.02598 -0.04582 -0.01985 3.13720 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.474225 0.001800 NO RMS Displacement 0.152962 0.001200 NO Predicted change in Energy=-8.694745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790158 0.712487 0.282709 2 1 0 2.556384 1.677883 -0.127033 3 1 0 3.732493 0.627344 0.789898 4 6 0 1.966134 -0.308895 0.165820 5 1 0 2.235133 -1.260493 0.589940 6 6 0 0.619013 -0.250898 -0.509808 7 1 0 0.471862 0.724570 -0.959189 8 1 0 0.559280 -0.992567 -1.300785 9 6 0 -0.523757 -0.535820 0.505298 10 1 0 -0.479433 0.205453 1.296178 11 1 0 -0.372421 -1.512175 0.953876 12 6 0 -1.866401 -0.483703 -0.183635 13 1 0 -2.131685 0.466414 -0.605379 14 6 0 -2.683423 -1.502823 -0.329762 15 1 0 -3.609582 -1.420916 -0.865599 16 1 0 -2.451371 -2.471316 0.074565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074490 0.000000 3 H 1.073539 1.824179 0.000000 4 C 1.317535 2.093190 2.094287 0.000000 5 H 2.072460 3.041595 2.417850 1.076000 0.000000 6 C 2.504010 2.760457 3.486303 1.508169 2.200130 7 H 2.630010 2.438550 3.701416 2.136948 3.073987 8 H 3.223582 3.535169 4.130902 2.144196 2.540690 9 C 3.548217 3.845463 4.421494 2.523153 2.853732 10 H 3.460408 3.661935 4.263172 2.742821 3.164907 11 H 3.924473 4.463489 4.631927 2.745498 2.644831 12 C 4.830309 4.923076 5.790492 3.852402 4.245515 13 H 5.007374 4.865642 6.030032 4.241224 4.845626 14 C 5.936565 6.132990 6.852388 4.825914 5.009667 15 H 6.843002 6.940257 7.800135 5.778324 6.025364 16 H 6.136248 6.506466 6.953673 4.919222 4.867753 6 7 8 9 10 6 C 0.000000 7 H 1.084036 0.000000 8 H 1.085949 1.752965 0.000000 9 C 1.554845 2.173605 2.154883 0.000000 10 H 2.162504 2.502224 3.042760 1.084869 0.000000 11 H 2.171666 3.061970 2.494304 1.085078 1.754670 12 C 2.517512 2.743880 2.718619 1.509980 2.142069 13 H 2.844294 2.640129 3.139030 2.196249 2.532579 14 C 3.536356 3.913218 3.423210 2.509299 3.227918 15 H 4.401879 4.611946 4.213345 3.490712 4.137171 16 H 3.833928 4.452821 3.625231 2.765388 3.542029 11 12 13 14 15 11 H 0.000000 12 C 2.140949 0.000000 13 H 3.072637 1.072830 0.000000 14 C 2.643586 1.314338 2.063558 0.000000 15 H 3.714570 2.093352 2.411204 1.073126 0.000000 16 H 2.452585 2.087933 3.032289 1.074852 1.824473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958909 -0.210777 0.142048 2 1 0 -2.984493 -1.284154 0.183703 3 1 0 -3.874751 0.295751 0.381110 4 6 0 -1.864449 0.444922 -0.186761 5 1 0 -1.877692 1.520410 -0.217191 6 6 0 -0.540753 -0.202557 -0.507966 7 1 0 -0.648345 -1.281214 -0.515532 8 1 0 -0.197961 0.103192 -1.491986 9 6 0 0.543382 0.206706 0.528711 10 1 0 0.215385 -0.102323 1.515554 11 1 0 0.647319 1.286779 0.534384 12 6 0 1.865688 -0.440144 0.192362 13 1 0 1.875625 -1.512471 0.223642 14 6 0 2.955338 0.202953 -0.163409 15 1 0 3.859198 -0.308968 -0.432806 16 1 0 2.983936 1.276380 -0.210791 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9505914 1.3657701 1.3485948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.1986966474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.692401727 A.U. after 13 cycles Convg = 0.2773D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860594 -0.001269089 -0.000011683 2 1 -0.000072150 0.000123513 0.000009186 3 1 -0.000116184 -0.000226947 -0.000118971 4 6 0.001946324 0.002408644 -0.000573546 5 1 -0.000011710 -0.000713731 -0.000012167 6 6 -0.000037473 -0.001406580 0.002209777 7 1 -0.000337513 0.000304910 -0.000020705 8 1 0.000787207 0.000135853 0.000296446 9 6 -0.001746588 -0.000052615 -0.002414087 10 1 0.000302371 0.000311964 0.000040360 11 1 -0.000132925 0.000357666 -0.000016320 12 6 0.000962326 -0.000071373 0.000636151 13 1 -0.000330593 0.003249357 -0.000782550 14 6 0.000550095 -0.003572937 0.000159647 15 1 -0.000437028 0.000698820 0.000755843 16 1 -0.000465566 -0.000277454 -0.000157381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572937 RMS 0.001091369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003267063 RMS 0.000849889 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 5 6 DE= -7.08D-04 DEPred=-8.69D-04 R= 8.14D-01 SS= 1.41D+00 RLast= 9.67D-01 DXNew= 1.9271D+00 2.9012D+00 Trust test= 8.14D-01 RLast= 9.67D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00252 0.00650 0.01637 0.01861 Eigenvalues --- 0.02714 0.02961 0.03187 0.03393 0.04304 Eigenvalues --- 0.04422 0.05472 0.05499 0.08956 0.09048 Eigenvalues --- 0.12190 0.12652 0.13353 0.15997 0.16000 Eigenvalues --- 0.16000 0.16124 0.16399 0.21468 0.21926 Eigenvalues --- 0.22804 0.24841 0.27554 0.31487 0.32208 Eigenvalues --- 0.35177 0.35236 0.35558 0.35577 0.36453 Eigenvalues --- 0.36661 0.36811 0.37208 0.37296 0.39913 Eigenvalues --- 0.55949 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.57254702D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79079 0.22034 -0.01113 Iteration 1 RMS(Cart)= 0.01897457 RMS(Int)= 0.00025817 Iteration 2 RMS(Cart)= 0.00026778 RMS(Int)= 0.00002770 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03049 0.00012 0.00017 0.00017 0.00034 2.03083 R2 2.02869 -0.00014 -0.00005 -0.00029 -0.00034 2.02835 R3 2.48978 -0.00173 -0.00039 -0.00201 -0.00240 2.48738 R4 2.03334 0.00062 0.00016 0.00139 0.00155 2.03489 R5 2.85003 0.00046 0.00104 0.00038 0.00142 2.85144 R6 2.04853 0.00033 0.00021 0.00057 0.00079 2.04932 R7 2.05215 -0.00035 -0.00062 -0.00040 -0.00102 2.05112 R8 2.93823 -0.00032 0.00001 -0.00103 -0.00102 2.93721 R9 2.05010 0.00025 -0.00026 0.00068 0.00042 2.05053 R10 2.05050 -0.00035 -0.00022 -0.00066 -0.00088 2.04962 R11 2.85345 -0.00053 0.00147 -0.00265 -0.00117 2.85227 R12 2.02735 0.00327 0.00227 0.00533 0.00759 2.03495 R13 2.48374 0.00258 0.00031 0.00351 0.00381 2.48755 R14 2.02791 0.00005 0.00026 -0.00019 0.00007 2.02798 R15 2.03118 0.00009 0.00000 0.00025 0.00025 2.03143 A1 2.02907 0.00016 0.00006 0.00079 0.00085 2.02991 A2 2.12540 0.00013 -0.00003 0.00082 0.00079 2.12620 A3 2.12871 -0.00028 -0.00004 -0.00160 -0.00164 2.12707 A4 2.08779 0.00001 -0.00004 0.00045 0.00041 2.08820 A5 2.17557 0.00056 -0.00168 0.00399 0.00231 2.17788 A6 2.01960 -0.00057 0.00167 -0.00430 -0.00263 2.01697 A7 1.91937 -0.00027 0.00120 -0.00081 0.00040 1.91977 A8 1.92747 -0.00117 -0.00062 -0.00579 -0.00642 1.92106 A9 1.93582 0.00192 0.00049 0.00678 0.00726 1.94309 A10 1.88090 0.00032 -0.00049 0.00026 -0.00023 1.88067 A11 1.91322 -0.00098 -0.00084 -0.00367 -0.00451 1.90871 A12 1.88594 0.00013 0.00020 0.00307 0.00328 1.88922 A13 1.89727 -0.00105 -0.00222 -0.00295 -0.00517 1.89210 A14 1.90952 -0.00067 -0.00010 -0.00118 -0.00128 1.90824 A15 1.92765 0.00281 0.00215 0.00967 0.01182 1.93947 A16 1.88362 0.00039 -0.00118 -0.00109 -0.00228 1.88134 A17 1.92342 -0.00068 0.00076 -0.00194 -0.00117 1.92225 A18 1.92164 -0.00086 0.00044 -0.00279 -0.00235 1.91928 A19 2.01507 0.00000 -0.00046 0.00163 0.00108 2.01614 A20 2.18548 -0.00142 -0.00216 -0.00362 -0.00588 2.17959 A21 2.08206 0.00143 0.00267 0.00277 0.00534 2.08740 A22 2.13273 -0.00099 -0.00030 -0.00485 -0.00524 2.12749 A23 2.12073 0.00106 0.00101 0.00429 0.00521 2.12595 A24 2.02966 -0.00007 -0.00072 0.00079 -0.00002 2.02964 D1 -3.14121 0.00001 -0.00236 0.00070 -0.00166 3.14032 D2 -0.02344 0.00011 -0.00438 0.00791 0.00353 -0.01992 D3 0.00272 0.00004 -0.00043 0.00036 -0.00007 0.00264 D4 3.12048 0.00014 -0.00246 0.00757 0.00511 3.12559 D5 0.08885 0.00015 0.04489 -0.02207 0.02282 0.11166 D6 2.16247 -0.00034 0.04466 -0.02584 0.01882 2.18130 D7 -2.03036 0.00030 0.04482 -0.02139 0.02342 -2.00694 D8 -3.07574 0.00025 0.04291 -0.01506 0.02784 -3.04789 D9 -1.00211 -0.00024 0.04268 -0.01884 0.02385 -0.97826 D10 1.08824 0.00040 0.04284 -0.01438 0.02845 1.11669 D11 1.03555 -0.00013 -0.00096 -0.00487 -0.00584 1.02971 D12 -1.01749 0.00039 0.00176 -0.00120 0.00055 -1.01693 D13 -3.13541 0.00011 -0.00012 -0.00315 -0.00329 -3.13869 D14 -1.08727 -0.00039 -0.00223 -0.00584 -0.00807 -1.09534 D15 -3.14031 0.00013 0.00050 -0.00217 -0.00167 3.14121 D16 1.02496 -0.00015 -0.00138 -0.00412 -0.00551 1.01945 D17 -3.13264 -0.00031 -0.00130 -0.00588 -0.00717 -3.13981 D18 1.09751 0.00021 0.00143 -0.00221 -0.00077 1.09674 D19 -1.02041 -0.00007 -0.00045 -0.00416 -0.00461 -1.02502 D20 -1.09525 -0.00020 -0.06814 0.02131 -0.04683 -1.14208 D21 2.00917 0.00027 -0.06660 0.04603 -0.02059 1.98857 D22 1.00135 -0.00014 -0.06902 0.02259 -0.04642 0.95493 D23 -2.17742 0.00032 -0.06749 0.04732 -0.02018 -2.19760 D24 3.07722 -0.00062 -0.06973 0.01831 -0.05140 3.02581 D25 -0.10155 -0.00015 -0.06819 0.04303 -0.02517 -0.12672 D26 -3.09494 -0.00110 -0.00325 -0.03730 -0.04057 -3.13551 D27 0.03409 -0.00022 0.00283 -0.01494 -0.01212 0.02197 D28 0.00816 -0.00065 -0.00171 -0.01174 -0.01343 -0.00527 D29 3.13720 0.00024 0.00437 0.01063 0.01501 -3.13098 Item Value Threshold Converged? Maximum Force 0.003267 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.055931 0.001800 NO RMS Displacement 0.018982 0.001200 NO Predicted change in Energy=-1.327085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788168 0.712953 0.291667 2 1 0 2.548577 1.681330 -0.108028 3 1 0 3.731302 0.626930 0.796838 4 6 0 1.971746 -0.311686 0.164668 5 1 0 2.247690 -1.266988 0.577933 6 6 0 0.624870 -0.260235 -0.513650 7 1 0 0.479644 0.709626 -0.976591 8 1 0 0.572662 -1.011327 -1.295471 9 6 0 -0.526875 -0.527244 0.495337 10 1 0 -0.478282 0.223439 1.277345 11 1 0 -0.381413 -1.497485 0.957789 12 6 0 -1.871451 -0.478700 -0.188710 13 1 0 -2.156787 0.481788 -0.583233 14 6 0 -2.679035 -1.507818 -0.335403 15 1 0 -3.624220 -1.420053 -0.836002 16 1 0 -2.434211 -2.479985 0.052602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074669 0.000000 3 H 1.073359 1.824659 0.000000 4 C 1.316267 2.092656 2.092051 0.000000 5 H 2.072253 3.041983 2.415771 1.076818 0.000000 6 C 2.505092 2.763124 3.486310 1.508918 2.199693 7 H 2.633965 2.445219 3.704749 2.138204 3.074010 8 H 3.224999 3.544667 4.127790 2.139845 2.526010 9 C 3.545290 3.834091 4.422114 2.529607 2.872674 10 H 3.446866 3.634086 4.256089 2.743547 3.184568 11 H 3.921224 4.452603 4.631789 2.751821 2.666384 12 C 4.833513 4.920253 5.795219 3.863021 4.263386 13 H 5.027074 4.879054 6.049401 4.270099 4.879134 14 C 5.934252 6.127829 6.850660 4.828101 5.016453 15 H 6.851283 6.946362 7.807689 5.791774 6.041686 16 H 6.125786 6.493884 6.944088 4.911877 4.864929 6 7 8 9 10 6 C 0.000000 7 H 1.084452 0.000000 8 H 1.085408 1.752716 0.000000 9 C 1.554305 2.170138 2.156458 0.000000 10 H 2.158367 2.496844 3.041137 1.085091 0.000000 11 H 2.169913 3.058526 2.494753 1.084615 1.753020 12 C 2.526843 2.749641 2.735380 1.509358 2.140849 13 H 2.879767 2.675334 3.191641 2.199562 2.519101 14 C 3.536103 3.912216 3.426627 2.506680 3.231334 15 H 4.416317 4.625689 4.241696 3.487566 4.130886 16 H 3.821768 4.441105 3.607707 2.765347 3.554456 11 12 13 14 15 11 H 0.000000 12 C 2.138363 0.000000 13 H 3.073146 1.076848 0.000000 14 C 2.636573 1.316356 2.071882 0.000000 15 H 3.706680 2.092207 2.415419 1.073162 0.000000 16 H 2.449214 2.092862 3.041932 1.074987 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957394 -0.219897 0.138487 2 1 0 -2.977562 -1.294368 0.133870 3 1 0 -3.874548 0.271944 0.401201 4 6 0 -1.869069 0.455154 -0.165512 5 1 0 -1.888530 1.531695 -0.150804 6 6 0 -0.542181 -0.167244 -0.524432 7 1 0 -0.647100 -1.243621 -0.604686 8 1 0 -0.204232 0.205002 -1.486375 9 6 0 0.544274 0.166964 0.535655 10 1 0 0.209871 -0.205720 1.498310 11 1 0 0.649123 1.243558 0.615286 12 6 0 1.870325 -0.454388 0.170043 13 1 0 1.895571 -1.530923 0.176143 14 6 0 2.953269 0.219537 -0.155304 15 1 0 3.871467 -0.272672 -0.412830 16 1 0 2.970588 1.294351 -0.163732 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8714526 1.3643627 1.3473909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0825400827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.692521696 A.U. after 11 cycles Convg = 0.3052D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064385 -0.000066958 -0.000045080 2 1 -0.000019271 0.000000233 0.000047623 3 1 0.000016836 -0.000013874 -0.000001464 4 6 0.000120951 0.000279221 -0.000146658 5 1 -0.000083097 -0.000111679 0.000004429 6 6 -0.000250932 -0.000175344 0.000833994 7 1 0.000042032 0.000142118 -0.000134999 8 1 0.000151937 -0.000031869 -0.000043657 9 6 0.000292815 -0.000482373 -0.001496560 10 1 -0.000167530 0.000172280 0.000071282 11 1 -0.000012795 -0.000045001 0.000122780 12 6 -0.000631641 0.000222416 0.000867189 13 1 0.000241810 0.000027481 -0.000316789 14 6 0.000159857 -0.000001946 0.001106506 15 1 0.000092777 -0.000022976 -0.000479779 16 1 0.000110635 0.000108271 -0.000388817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496560 RMS 0.000372641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000728768 RMS 0.000188680 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 6 7 DE= -1.20D-04 DEPred=-1.33D-04 R= 9.04D-01 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 3.2410D+00 3.6762D-01 Trust test= 9.04D-01 RLast= 1.23D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00252 0.00649 0.01681 0.01869 Eigenvalues --- 0.02665 0.03179 0.03211 0.03807 0.04296 Eigenvalues --- 0.04546 0.05440 0.05465 0.09068 0.09085 Eigenvalues --- 0.12177 0.12689 0.13371 0.15991 0.16000 Eigenvalues --- 0.16000 0.16133 0.16317 0.21413 0.21805 Eigenvalues --- 0.22398 0.22868 0.27568 0.31479 0.31833 Eigenvalues --- 0.35178 0.35244 0.35553 0.35575 0.36426 Eigenvalues --- 0.36661 0.36811 0.37210 0.37356 0.39155 Eigenvalues --- 0.56172 0.63483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.20914447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91121 0.13950 -0.29184 0.24113 Iteration 1 RMS(Cart)= 0.00396567 RMS(Int)= 0.00001657 Iteration 2 RMS(Cart)= 0.00001656 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03083 -0.00001 0.00000 0.00001 0.00001 2.03084 R2 2.02835 0.00002 -0.00002 0.00003 0.00001 2.02837 R3 2.48738 -0.00010 -0.00017 -0.00010 -0.00028 2.48711 R4 2.03489 0.00008 0.00008 0.00022 0.00030 2.03519 R5 2.85144 -0.00009 -0.00013 0.00014 0.00001 2.85145 R6 2.04932 0.00018 -0.00001 0.00055 0.00054 2.04986 R7 2.05112 0.00005 -0.00017 0.00027 0.00010 2.05122 R8 2.93721 -0.00039 0.00043 -0.00212 -0.00169 2.93552 R9 2.05053 0.00016 -0.00019 0.00074 0.00055 2.05108 R10 2.04962 0.00009 -0.00003 0.00021 0.00017 2.04980 R11 2.85227 -0.00032 -0.00048 -0.00018 -0.00065 2.85162 R12 2.03495 0.00008 0.00000 0.00044 0.00044 2.03539 R13 2.48755 -0.00031 0.00036 -0.00077 -0.00041 2.48714 R14 2.02798 0.00014 -0.00010 0.00052 0.00042 2.02840 R15 2.03143 -0.00021 0.00016 -0.00076 -0.00060 2.03083 A1 2.02991 0.00001 0.00005 0.00003 0.00008 2.02999 A2 2.12620 0.00001 0.00002 0.00008 0.00010 2.12629 A3 2.12707 -0.00001 -0.00006 -0.00012 -0.00018 2.12689 A4 2.08820 0.00007 0.00019 0.00020 0.00040 2.08860 A5 2.17788 0.00010 0.00027 0.00016 0.00044 2.17832 A6 2.01697 -0.00016 -0.00054 -0.00028 -0.00080 2.01617 A7 1.91977 -0.00006 -0.00080 0.00090 0.00010 1.91987 A8 1.92106 -0.00014 0.00010 -0.00182 -0.00173 1.91933 A9 1.94309 0.00010 0.00039 0.00049 0.00088 1.94396 A10 1.88067 -0.00001 0.00031 -0.00083 -0.00052 1.88015 A11 1.90871 0.00001 -0.00024 0.00035 0.00011 1.90882 A12 1.88922 0.00009 0.00025 0.00088 0.00113 1.89035 A13 1.89210 -0.00017 -0.00058 -0.00088 -0.00146 1.89065 A14 1.90824 -0.00011 0.00029 0.00045 0.00076 1.90901 A15 1.93947 0.00073 0.00095 0.00289 0.00384 1.94332 A16 1.88134 0.00009 0.00029 -0.00130 -0.00101 1.88033 A17 1.92225 -0.00039 -0.00130 -0.00125 -0.00255 1.91969 A18 1.91928 -0.00017 0.00029 -0.00005 0.00025 1.91953 A19 2.01614 0.00005 0.00035 -0.00027 0.00013 2.01627 A20 2.17959 -0.00033 -0.00099 -0.00065 -0.00160 2.17799 A21 2.08740 0.00028 0.00042 0.00092 0.00138 2.08878 A22 2.12749 -0.00009 -0.00048 -0.00025 -0.00074 2.12676 A23 2.12595 0.00006 0.00048 0.00004 0.00052 2.12646 A24 2.02964 0.00005 0.00002 0.00031 0.00032 2.02996 D1 3.14032 0.00005 0.00248 -0.00331 -0.00083 3.13949 D2 -0.01992 0.00004 -0.00008 0.00170 0.00162 -0.01830 D3 0.00264 0.00001 -0.00060 0.00132 0.00072 0.00337 D4 3.12559 0.00001 -0.00316 0.00633 0.00317 3.12876 D5 0.11166 0.00008 0.00559 -0.00014 0.00545 0.11711 D6 2.18130 -0.00005 0.00554 -0.00172 0.00382 2.18511 D7 -2.00694 0.00003 0.00617 -0.00151 0.00466 -2.00228 D8 -3.04789 0.00007 0.00313 0.00469 0.00782 -3.04008 D9 -0.97826 -0.00006 0.00308 0.00311 0.00619 -0.97207 D10 1.11669 0.00003 0.00371 0.00332 0.00703 1.12372 D11 1.02971 0.00004 -0.00827 0.01040 0.00212 1.03183 D12 -1.01693 0.00009 -0.00846 0.01219 0.00373 -1.01320 D13 -3.13869 -0.00010 -0.00968 0.01007 0.00040 -3.13830 D14 -1.09534 0.00003 -0.00736 0.00871 0.00135 -1.09399 D15 3.14121 0.00008 -0.00755 0.01051 0.00295 -3.13902 D16 1.01945 -0.00010 -0.00877 0.00839 -0.00038 1.01907 D17 -3.13981 -0.00001 -0.00774 0.00901 0.00127 -3.13854 D18 1.09674 0.00004 -0.00793 0.01081 0.00288 1.09961 D19 -1.02502 -0.00015 -0.00915 0.00869 -0.00046 -1.02548 D20 -1.14208 0.00024 -0.00051 0.00460 0.00410 -1.13798 D21 1.98857 -0.00003 -0.00785 0.00442 -0.00344 1.98514 D22 0.95493 0.00024 -0.00147 0.00454 0.00307 0.95800 D23 -2.19760 -0.00002 -0.00882 0.00437 -0.00446 -2.20207 D24 3.02581 0.00001 -0.00175 0.00215 0.00042 3.02623 D25 -0.12672 -0.00025 -0.00909 0.00198 -0.00711 -0.13383 D26 -3.13551 0.00054 0.00845 0.00302 0.01146 -3.12405 D27 0.02197 -0.00017 0.00071 -0.00498 -0.00428 0.01770 D28 -0.00527 0.00026 0.00078 0.00283 0.00362 -0.00165 D29 -3.13098 -0.00045 -0.00695 -0.00517 -0.01211 3.14010 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.013237 0.001800 NO RMS Displacement 0.003967 0.001200 NO Predicted change in Energy=-1.311019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787206 0.711814 0.294052 2 1 0 2.546441 1.681801 -0.101023 3 1 0 3.731674 0.623753 0.796386 4 6 0 1.971470 -0.312758 0.163654 5 1 0 2.248696 -1.270157 0.571587 6 6 0 0.624415 -0.260441 -0.514251 7 1 0 0.480309 0.709092 -0.978900 8 1 0 0.573148 -1.012226 -1.295539 9 6 0 -0.527529 -0.524905 0.493799 10 1 0 -0.478419 0.228564 1.273496 11 1 0 -0.382184 -1.493250 0.960455 12 6 0 -1.873952 -0.476932 -0.185876 13 1 0 -2.158711 0.482311 -0.584456 14 6 0 -2.679175 -1.507877 -0.330755 15 1 0 -3.621746 -1.423688 -0.837339 16 1 0 -2.429262 -2.480557 0.051803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074675 0.000000 3 H 1.073366 1.824715 0.000000 4 C 1.316122 2.092585 2.091823 0.000000 5 H 2.072493 3.042222 2.415917 1.076976 0.000000 6 C 2.505253 2.763557 3.486348 1.508923 2.199286 7 H 2.634803 2.446576 3.705442 2.138496 3.073862 8 H 3.225084 3.546624 4.126605 2.138645 2.521934 9 C 3.543563 3.830490 4.421740 2.529624 2.875565 10 H 3.443420 3.626428 4.255431 2.743489 3.189984 11 H 3.918090 4.447980 4.629519 2.751025 2.668805 12 C 4.834236 4.920082 5.796499 3.864763 4.266050 13 H 5.028572 4.879646 6.051724 4.272025 4.881887 14 C 5.932852 6.126491 6.849327 4.827137 5.015441 15 H 6.849458 6.944981 7.806014 5.789664 6.039100 16 H 6.120576 6.488930 6.938896 4.906965 4.859891 6 7 8 9 10 6 C 0.000000 7 H 1.084739 0.000000 8 H 1.085459 1.752659 0.000000 9 C 1.553409 2.169638 2.156548 0.000000 10 H 2.156712 2.494665 3.040608 1.085383 0.000000 11 H 2.169750 3.058644 2.496708 1.084705 1.752684 12 C 2.529138 2.752833 2.739743 1.509011 2.138926 13 H 2.881389 2.677955 3.194109 2.199517 2.517887 14 C 3.536026 3.913743 3.428423 2.505136 3.229888 15 H 4.414455 4.625543 4.239856 3.486247 4.131110 16 H 3.817628 4.438673 3.603581 2.763427 3.554949 11 12 13 14 15 11 H 0.000000 12 C 2.138305 0.000000 13 H 3.073376 1.077080 0.000000 14 C 2.635072 1.316139 2.072702 0.000000 15 H 3.705626 2.091778 2.416041 1.073384 0.000000 16 H 2.447642 2.092696 3.042468 1.074670 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956643 -0.220178 0.138908 2 1 0 -2.976311 -1.294633 0.129654 3 1 0 -3.874235 0.270189 0.402878 4 6 0 -1.868983 0.456727 -0.162711 5 1 0 -1.888841 1.533360 -0.144170 6 6 0 -0.542212 -0.162765 -0.527068 7 1 0 -0.647727 -1.238451 -0.618861 8 1 0 -0.205491 0.219252 -1.485663 9 6 0 0.544128 0.159477 0.535525 10 1 0 0.209108 -0.225155 1.493583 11 1 0 0.647941 1.235120 0.629336 12 6 0 1.871722 -0.456590 0.168005 13 1 0 1.897398 -1.533335 0.160130 14 6 0 2.952496 0.223375 -0.151051 15 1 0 3.869783 -0.264580 -0.420566 16 1 0 2.965331 1.297957 -0.155971 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8579097 1.3646812 1.3476813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0972804960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.692532504 A.U. after 9 cycles Convg = 0.6987D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075947 0.000014953 -0.000104474 2 1 -0.000022115 -0.000004792 0.000051361 3 1 -0.000027118 0.000030073 0.000078068 4 6 -0.000004127 -0.000033982 -0.000135639 5 1 -0.000072377 0.000036027 0.000044257 6 6 -0.000266644 0.000022563 0.000169001 7 1 0.000072868 0.000002899 -0.000030642 8 1 0.000022557 -0.000025857 -0.000049568 9 6 0.000173449 -0.000025099 -0.000165983 10 1 -0.000010702 0.000003915 0.000102986 11 1 -0.000021518 -0.000036507 0.000006260 12 6 0.000043587 0.000133348 0.000080452 13 1 0.000054918 -0.000115707 0.000017667 14 6 0.000059378 -0.000043869 -0.000248068 15 1 -0.000033855 -0.000006059 0.000062189 16 1 -0.000044248 0.000048093 0.000122134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266644 RMS 0.000087898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000171266 RMS 0.000054458 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.08D-05 DEPred=-1.31D-05 R= 8.24D-01 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 3.2410D+00 8.0931D-02 Trust test= 8.24D-01 RLast= 2.70D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00255 0.00622 0.01704 0.01904 Eigenvalues --- 0.02751 0.03168 0.03382 0.03934 0.04305 Eigenvalues --- 0.04909 0.05385 0.05461 0.08788 0.09115 Eigenvalues --- 0.12192 0.12755 0.13324 0.15944 0.16000 Eigenvalues --- 0.16004 0.16152 0.16213 0.20571 0.21589 Eigenvalues --- 0.22412 0.22829 0.27537 0.31471 0.31527 Eigenvalues --- 0.35180 0.35233 0.35490 0.35589 0.36442 Eigenvalues --- 0.36662 0.36811 0.37210 0.37338 0.39319 Eigenvalues --- 0.56089 0.63422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.33019478D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73449 0.26961 0.04615 -0.13694 0.08668 Iteration 1 RMS(Cart)= 0.00587847 RMS(Int)= 0.00001401 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03084 -0.00002 -0.00002 -0.00003 -0.00004 2.03080 R2 2.02837 0.00001 -0.00001 0.00003 0.00002 2.02839 R3 2.48711 0.00005 -0.00001 0.00004 0.00003 2.48714 R4 2.03519 -0.00003 -0.00002 -0.00001 -0.00003 2.03516 R5 2.85145 -0.00008 -0.00016 -0.00006 -0.00022 2.85124 R6 2.04986 0.00001 -0.00015 0.00022 0.00007 2.04993 R7 2.05122 0.00005 -0.00003 0.00019 0.00016 2.05138 R8 2.93552 -0.00017 0.00056 -0.00124 -0.00067 2.93484 R9 2.05108 0.00008 -0.00016 0.00043 0.00027 2.05135 R10 2.04980 0.00003 -0.00005 0.00014 0.00008 2.04988 R11 2.85162 -0.00009 -0.00026 -0.00008 -0.00034 2.85127 R12 2.03539 -0.00012 -0.00020 0.00000 -0.00020 2.03519 R13 2.48714 0.00002 0.00032 -0.00037 -0.00004 2.48710 R14 2.02840 0.00000 -0.00018 0.00023 0.00004 2.02844 R15 2.03083 -0.00001 0.00022 -0.00031 -0.00009 2.03074 A1 2.02999 0.00000 0.00002 -0.00002 0.00000 2.02999 A2 2.12629 -0.00001 0.00001 -0.00004 -0.00003 2.12626 A3 2.12689 0.00002 -0.00003 0.00007 0.00004 2.12693 A4 2.08860 0.00003 -0.00002 0.00014 0.00013 2.08873 A5 2.17832 0.00001 0.00032 -0.00024 0.00009 2.17840 A6 2.01617 -0.00004 -0.00033 0.00008 -0.00025 2.01592 A7 1.91987 -0.00003 -0.00048 0.00003 -0.00045 1.91942 A8 1.91933 0.00004 0.00036 -0.00049 -0.00013 1.91920 A9 1.94396 -0.00012 0.00009 -0.00032 -0.00024 1.94373 A10 1.88015 -0.00003 0.00031 -0.00039 -0.00007 1.88008 A11 1.90882 0.00010 -0.00014 0.00065 0.00051 1.90932 A12 1.89035 0.00004 -0.00013 0.00053 0.00041 1.89076 A13 1.89065 0.00003 0.00034 -0.00030 0.00005 1.89070 A14 1.90901 0.00006 -0.00013 0.00057 0.00045 1.90945 A15 1.94332 -0.00010 -0.00060 0.00064 0.00004 1.94336 A16 1.88033 -0.00003 0.00047 -0.00068 -0.00021 1.88012 A17 1.91969 0.00002 0.00006 -0.00036 -0.00030 1.91939 A18 1.91953 0.00001 -0.00012 0.00008 -0.00003 1.91950 A19 2.01627 -0.00002 0.00020 -0.00066 -0.00045 2.01582 A20 2.17799 0.00002 0.00020 0.00001 0.00023 2.17822 A21 2.08878 0.00000 -0.00044 0.00064 0.00021 2.08899 A22 2.12676 0.00004 -0.00011 0.00025 0.00014 2.12690 A23 2.12646 -0.00004 0.00006 -0.00020 -0.00014 2.12632 A24 2.02996 0.00000 0.00003 -0.00004 -0.00001 2.02996 D1 3.13949 0.00008 0.00140 0.00098 0.00238 -3.14132 D2 -0.01830 0.00001 0.00035 -0.00025 0.00009 -0.01821 D3 0.00337 -0.00004 -0.00034 0.00020 -0.00014 0.00323 D4 3.12876 -0.00011 -0.00139 -0.00103 -0.00242 3.12634 D5 0.11711 0.00005 -0.00562 0.00303 -0.00259 0.11452 D6 2.18511 0.00002 -0.00531 0.00227 -0.00304 2.18208 D7 -2.00228 0.00002 -0.00517 0.00241 -0.00277 -2.00505 D8 -3.04008 -0.00002 -0.00663 0.00184 -0.00479 -3.04486 D9 -0.97207 -0.00005 -0.00632 0.00109 -0.00523 -0.97731 D10 1.12372 -0.00004 -0.00618 0.00122 -0.00496 1.11875 D11 1.03183 -0.00002 -0.00353 0.00011 -0.00343 1.02840 D12 -1.01320 -0.00004 -0.00423 0.00077 -0.00345 -1.01666 D13 -3.13830 -0.00003 -0.00361 -0.00013 -0.00374 3.14114 D14 -1.09399 0.00003 -0.00289 -0.00015 -0.00305 -1.09703 D15 -3.13902 0.00001 -0.00358 0.00051 -0.00307 3.14109 D16 1.01907 0.00002 -0.00297 -0.00039 -0.00336 1.01571 D17 -3.13854 -0.00002 -0.00312 -0.00035 -0.00347 3.14118 D18 1.09961 -0.00003 -0.00381 0.00031 -0.00350 1.09612 D19 -1.02548 -0.00003 -0.00320 -0.00059 -0.00379 -1.02927 D20 -1.13798 0.00005 0.00762 0.00352 0.01115 -1.12683 D21 1.98514 0.00004 0.00773 0.00309 0.01082 1.99596 D22 0.95800 0.00004 0.00771 0.00333 0.01104 0.96904 D23 -2.20207 0.00004 0.00781 0.00290 0.01071 -2.19136 D24 3.02623 0.00003 0.00825 0.00233 0.01058 3.03681 D25 -0.13383 0.00002 0.00835 0.00190 0.01025 -0.12358 D26 -3.12405 -0.00005 -0.00100 -0.00031 -0.00131 -3.12537 D27 0.01770 0.00012 0.00052 0.00200 0.00251 0.02021 D28 -0.00165 -0.00006 -0.00090 -0.00077 -0.00166 -0.00331 D29 3.14010 0.00011 0.00062 0.00154 0.00216 -3.14092 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017521 0.001800 NO RMS Displacement 0.005880 0.001200 NO Predicted change in Energy=-2.551921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786848 0.714279 0.294411 2 1 0 2.545378 1.683876 -0.101125 3 1 0 3.730018 0.627916 0.799494 4 6 0 1.972259 -0.311178 0.163657 5 1 0 2.249041 -1.267682 0.573946 6 6 0 0.625819 -0.260589 -0.515344 7 1 0 0.480390 0.709692 -0.978105 8 1 0 0.577262 -1.010770 -1.298466 9 6 0 -0.525931 -0.529830 0.491111 10 1 0 -0.477063 0.220112 1.274416 11 1 0 -0.380897 -1.500285 0.953561 12 6 0 -1.872181 -0.478513 -0.188260 13 1 0 -2.151786 0.480210 -0.591432 14 6 0 -2.682690 -1.505981 -0.328063 15 1 0 -3.625550 -1.419225 -0.833721 16 1 0 -2.438534 -2.477486 0.061013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073376 1.824703 0.000000 4 C 1.316136 2.092562 2.091866 0.000000 5 H 2.072570 3.042242 2.416084 1.076962 0.000000 6 C 2.505218 2.763554 3.486301 1.508809 2.199009 7 H 2.634211 2.445875 3.704947 2.138099 3.073597 8 H 3.224177 3.545169 4.126330 2.138516 2.523247 9 C 3.544151 3.831994 4.421378 2.529029 2.872587 10 H 3.443505 3.629031 4.253397 2.741392 3.183682 11 H 3.920891 4.451330 4.631696 2.752321 2.667355 12 C 4.833454 4.919182 5.795212 3.864139 4.264764 13 H 5.022909 4.873660 6.045835 4.266638 4.876527 14 C 5.935729 6.128571 6.851841 4.830931 5.019200 15 H 6.851523 6.945954 7.807852 5.792926 6.042789 16 H 6.127516 6.494814 6.945496 4.915132 4.868273 6 7 8 9 10 6 C 0.000000 7 H 1.084777 0.000000 8 H 1.085546 1.752713 0.000000 9 C 1.553052 2.169722 2.156600 0.000000 10 H 2.156539 2.496048 3.040788 1.085527 0.000000 11 H 2.169794 3.058946 2.495861 1.084748 1.752701 12 C 2.528731 2.751414 2.741465 1.508830 2.138656 13 H 2.875702 2.670305 3.189142 2.198974 2.520662 14 C 3.540100 3.916227 3.437180 2.505100 3.226783 15 H 4.417911 4.627297 4.248112 3.486236 4.128515 16 H 3.825843 4.444996 3.618628 2.763403 3.549190 11 12 13 14 15 11 H 0.000000 12 C 2.138153 0.000000 13 H 3.073339 1.076976 0.000000 14 C 2.634548 1.316115 2.072723 0.000000 15 H 3.705228 2.091856 2.416306 1.073407 0.000000 16 H 2.446514 2.092555 3.042347 1.074623 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957011 0.219534 0.143196 2 1 0 2.976282 1.294009 0.145875 3 1 0 3.873891 -0.273389 0.404912 4 6 0 1.869902 -0.454360 -0.167088 5 1 0 1.889373 -1.531110 -0.158371 6 6 0 0.543385 0.168522 -0.526080 7 1 0 0.648459 1.245437 -0.603248 8 1 0 0.209463 -0.200846 -1.490690 9 6 0 -0.544502 -0.169220 0.529573 10 1 0 -0.210336 0.199790 1.494214 11 1 0 -0.650029 -1.246080 0.606470 12 6 0 -1.870657 0.454406 0.170448 13 1 0 -1.891546 1.531179 0.169574 14 6 0 -2.955256 -0.218909 -0.149633 15 1 0 -3.871775 0.274506 -0.411807 16 1 0 -2.973090 -1.293339 -0.159419 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9001317 1.3639162 1.3467207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0947689986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.692534975 A.U. after 13 cycles Convg = 0.6030D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002468 0.000019543 0.000047089 2 1 0.000009087 -0.000006951 -0.000020485 3 1 0.000002901 0.000004284 -0.000002886 4 6 0.000002126 -0.000013334 0.000039189 5 1 0.000005803 0.000007171 -0.000026799 6 6 -0.000096039 -0.000011288 -0.000004008 7 1 0.000016184 -0.000019455 -0.000010088 8 1 -0.000019342 0.000001853 -0.000020801 9 6 0.000093311 0.000050591 0.000021169 10 1 -0.000003357 -0.000012347 0.000036580 11 1 0.000002704 -0.000007649 -0.000005249 12 6 0.000065915 0.000038088 -0.000057760 13 1 -0.000008921 -0.000047605 -0.000007787 14 6 -0.000109743 0.000029679 0.000014346 15 1 0.000017063 -0.000010629 0.000007148 16 1 0.000024775 -0.000021952 -0.000009658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109743 RMS 0.000034234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064558 RMS 0.000020420 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.47D-06 DEPred=-2.55D-06 R= 9.68D-01 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 3.2410D+00 9.1434D-02 Trust test= 9.68D-01 RLast= 3.05D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00256 0.00578 0.01706 0.01967 Eigenvalues --- 0.02803 0.03192 0.03538 0.04271 0.04301 Eigenvalues --- 0.04951 0.05397 0.05470 0.08872 0.09120 Eigenvalues --- 0.12202 0.12738 0.13412 0.15991 0.16000 Eigenvalues --- 0.16002 0.16128 0.16273 0.20886 0.21607 Eigenvalues --- 0.22561 0.22823 0.27091 0.31485 0.32151 Eigenvalues --- 0.35182 0.35219 0.35469 0.35583 0.36436 Eigenvalues --- 0.36662 0.36811 0.37212 0.37398 0.39221 Eigenvalues --- 0.56246 0.63453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.31608910D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97640 0.02240 0.00245 0.00746 -0.00872 Iteration 1 RMS(Cart)= 0.00176699 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 -0.00001 0.00000 -0.00001 2.03079 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48714 0.00002 0.00001 0.00000 0.00002 2.48715 R4 2.03516 -0.00002 0.00000 -0.00002 -0.00003 2.03513 R5 2.85124 0.00003 -0.00004 0.00011 0.00007 2.85131 R6 2.04993 -0.00002 -0.00001 -0.00001 -0.00003 2.04991 R7 2.05138 0.00001 0.00002 0.00004 0.00006 2.05144 R8 2.93484 -0.00006 0.00002 -0.00032 -0.00031 2.93454 R9 2.05135 0.00002 0.00000 0.00008 0.00009 2.05144 R10 2.04988 0.00000 0.00001 0.00001 0.00002 2.04989 R11 2.85127 0.00003 -0.00005 0.00009 0.00004 2.85131 R12 2.03519 -0.00004 -0.00008 0.00003 -0.00005 2.03514 R13 2.48710 0.00004 -0.00001 0.00010 0.00009 2.48719 R14 2.02844 -0.00002 -0.00001 -0.00003 -0.00004 2.02840 R15 2.03074 0.00002 0.00000 0.00004 0.00005 2.03079 A1 2.02999 0.00000 0.00000 0.00000 -0.00001 2.02998 A2 2.12626 -0.00001 0.00000 -0.00003 -0.00003 2.12623 A3 2.12693 0.00001 0.00000 0.00004 0.00003 2.12696 A4 2.08873 0.00000 0.00000 0.00001 0.00000 2.08873 A5 2.17840 0.00000 0.00007 -0.00002 0.00005 2.17845 A6 2.01592 0.00000 -0.00007 0.00001 -0.00005 2.01587 A7 1.91942 0.00001 -0.00004 -0.00008 -0.00011 1.91931 A8 1.91920 0.00003 0.00002 0.00016 0.00018 1.91938 A9 1.94373 -0.00006 -0.00001 -0.00020 -0.00021 1.94351 A10 1.88008 -0.00002 0.00002 -0.00014 -0.00012 1.87996 A11 1.90932 0.00003 0.00002 0.00011 0.00013 1.90945 A12 1.89076 0.00001 -0.00002 0.00016 0.00014 1.89090 A13 1.89070 0.00002 0.00009 0.00012 0.00021 1.89091 A14 1.90945 0.00001 -0.00001 0.00001 0.00000 1.90945 A15 1.94336 -0.00005 -0.00009 0.00000 -0.00009 1.94327 A16 1.88012 -0.00001 0.00005 -0.00016 -0.00011 1.88001 A17 1.91939 0.00002 -0.00002 0.00013 0.00011 1.91950 A18 1.91950 0.00001 -0.00002 -0.00010 -0.00012 1.91938 A19 2.01582 0.00002 0.00003 0.00000 0.00003 2.01585 A20 2.17822 0.00002 0.00008 0.00003 0.00012 2.17834 A21 2.08899 -0.00004 -0.00011 -0.00003 -0.00014 2.08885 A22 2.12690 0.00002 0.00001 0.00008 0.00009 2.12699 A23 2.12632 -0.00002 -0.00004 -0.00006 -0.00009 2.12623 A24 2.02996 0.00000 0.00003 -0.00003 0.00000 2.02996 D1 -3.14132 -0.00002 0.00004 -0.00044 -0.00040 3.14147 D2 -0.01821 -0.00002 0.00018 -0.00069 -0.00050 -0.01871 D3 0.00323 0.00000 0.00002 0.00001 0.00003 0.00326 D4 3.12634 0.00000 0.00017 -0.00024 -0.00007 3.12627 D5 0.11452 0.00001 -0.00182 0.00179 -0.00003 0.11449 D6 2.18208 0.00001 -0.00180 0.00167 -0.00014 2.18194 D7 -2.00505 0.00001 -0.00182 0.00184 0.00003 -2.00502 D8 -3.04486 0.00001 -0.00168 0.00155 -0.00013 -3.04499 D9 -0.97731 0.00001 -0.00166 0.00143 -0.00024 -0.97754 D10 1.11875 0.00001 -0.00167 0.00160 -0.00007 1.11868 D11 1.02840 -0.00001 0.00013 -0.00066 -0.00053 1.02788 D12 -1.01666 -0.00001 0.00002 -0.00053 -0.00051 -1.01717 D13 3.14114 0.00000 0.00011 -0.00041 -0.00030 3.14084 D14 -1.09703 0.00000 0.00017 -0.00050 -0.00033 -1.09737 D15 3.14109 0.00000 0.00006 -0.00038 -0.00032 3.14078 D16 1.01571 0.00001 0.00015 -0.00025 -0.00011 1.01560 D17 3.14118 0.00000 0.00014 -0.00048 -0.00034 3.14084 D18 1.09612 0.00000 0.00003 -0.00036 -0.00032 1.09580 D19 -1.02927 0.00001 0.00012 -0.00023 -0.00011 -1.02938 D20 -1.12683 0.00000 0.00255 0.00089 0.00344 -1.12339 D21 1.99596 0.00001 0.00255 0.00133 0.00388 1.99984 D22 0.96904 0.00001 0.00260 0.00113 0.00373 0.97277 D23 -2.19136 0.00002 0.00259 0.00157 0.00416 -2.18719 D24 3.03681 0.00001 0.00264 0.00095 0.00359 3.04040 D25 -0.12358 0.00002 0.00263 0.00139 0.00402 -0.11956 D26 -3.12537 0.00000 0.00009 -0.00032 -0.00022 -3.12559 D27 0.02021 -0.00003 -0.00019 -0.00079 -0.00098 0.01923 D28 -0.00331 0.00001 0.00009 0.00014 0.00023 -0.00308 D29 -3.14092 -0.00002 -0.00019 -0.00034 -0.00053 -3.14145 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006186 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-2.040901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786638 0.714785 0.295275 2 1 0 2.545137 1.684448 -0.100073 3 1 0 3.729652 0.628451 0.800656 4 6 0 1.972442 -0.310870 0.163546 5 1 0 2.249372 -1.267527 0.573339 6 6 0 0.626160 -0.260349 -0.515862 7 1 0 0.480600 0.710219 -0.977947 8 1 0 0.578005 -1.009894 -1.299659 9 6 0 -0.525462 -0.530682 0.490196 10 1 0 -0.476844 0.218398 1.274405 11 1 0 -0.380349 -1.501601 0.951668 12 6 0 -1.871646 -0.479056 -0.189325 13 1 0 -2.149977 0.479111 -0.594622 14 6 0 -2.683865 -1.505582 -0.326542 15 1 0 -3.626653 -1.418616 -0.832250 16 1 0 -2.440827 -2.476691 0.064286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073377 1.824697 0.000000 4 C 1.316144 2.092550 2.091894 0.000000 5 H 2.072568 3.042223 2.416120 1.076947 0.000000 6 C 2.505294 2.763619 3.486381 1.508848 2.198996 7 H 2.634185 2.445833 3.704923 2.138041 3.073520 8 H 3.224344 3.545151 4.126546 2.138704 2.523482 9 C 3.543895 3.831944 4.421083 2.528743 2.872204 10 H 3.443168 3.629168 4.252904 2.741009 3.183036 11 H 3.920845 4.451464 4.631635 2.752199 2.667088 12 C 4.833188 4.919013 5.794927 3.863912 4.264521 13 H 5.021716 4.872526 6.044762 4.265351 4.875362 14 C 5.936590 6.129441 6.852582 4.832051 5.020288 15 H 6.852227 6.946659 7.808463 5.793839 6.043689 16 H 6.129051 6.496301 6.946867 4.917069 4.870234 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085576 1.752649 0.000000 9 C 1.552889 2.169664 2.156586 0.000000 10 H 2.156588 2.496332 3.040923 1.085573 0.000000 11 H 2.169657 3.058887 2.495734 1.084756 1.752674 12 C 2.528536 2.751247 2.741427 1.508849 2.138790 13 H 2.874011 2.668385 3.186863 2.198991 2.522025 14 C 3.541570 3.917645 3.439834 2.505234 3.225847 15 H 4.419061 4.628465 4.250255 3.486355 4.127845 16 H 3.828205 4.447176 3.622869 2.763507 3.547552 11 12 13 14 15 11 H 0.000000 12 C 2.138090 0.000000 13 H 3.073404 1.076949 0.000000 14 C 2.634392 1.316163 2.072658 0.000000 15 H 3.705096 2.091930 2.416279 1.073383 0.000000 16 H 2.446183 2.092565 3.042288 1.074647 1.824687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957040 0.218999 0.144894 2 1 0 2.976413 1.293455 0.151051 3 1 0 3.873761 -0.274851 0.405419 4 6 0 1.870101 -0.453754 -0.168484 5 1 0 1.889529 -1.530514 -0.163587 6 6 0 0.543736 0.170392 -0.526001 7 1 0 0.648924 1.247564 -0.599140 8 1 0 0.210290 -0.195277 -1.492218 9 6 0 -0.544414 -0.171329 0.527859 10 1 0 -0.210626 0.193658 1.494213 11 1 0 -0.650184 -1.248476 0.600398 12 6 0 -1.870372 0.453826 0.170590 13 1 0 -1.890299 1.530590 0.170613 14 6 0 -2.956160 -0.218126 -0.148518 15 1 0 -3.872509 0.276358 -0.409174 16 1 0 -2.974887 -1.292553 -0.159620 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9115022 1.3636975 1.3464474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0922748620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.692535192 A.U. after 9 cycles Convg = 0.2605D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003044 0.000004311 0.000007534 2 1 0.000000555 0.000002084 -0.000002635 3 1 -0.000001914 0.000001669 0.000002042 4 6 0.000010990 -0.000018613 0.000016881 5 1 0.000008670 -0.000000281 -0.000014239 6 6 -0.000008287 0.000009420 -0.000015537 7 1 0.000003281 -0.000003673 -0.000006490 8 1 -0.000005702 0.000000988 0.000007955 9 6 0.000023316 0.000013707 0.000020182 10 1 -0.000009840 -0.000009386 -0.000006422 11 1 0.000001542 -0.000002816 0.000001753 12 6 -0.000017558 -0.000004908 -0.000014706 13 1 -0.000009887 -0.000015620 0.000001414 14 6 0.000004660 0.000022784 -0.000013335 15 1 0.000001701 0.000002530 0.000007955 16 1 0.000001517 -0.000002194 0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023316 RMS 0.000010028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023131 RMS 0.000006930 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.16D-07 DEPred=-2.04D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.52D-03 DXMaxT set to 1.93D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00274 0.00452 0.01706 0.01968 Eigenvalues --- 0.02797 0.03176 0.03514 0.04303 0.04404 Eigenvalues --- 0.05115 0.05387 0.05475 0.08848 0.09116 Eigenvalues --- 0.12191 0.12752 0.13284 0.15986 0.16000 Eigenvalues --- 0.16010 0.16128 0.16266 0.20910 0.21587 Eigenvalues --- 0.22606 0.22876 0.27933 0.31481 0.31829 Eigenvalues --- 0.35193 0.35246 0.35530 0.35782 0.36431 Eigenvalues --- 0.36668 0.36811 0.37211 0.37374 0.39107 Eigenvalues --- 0.56871 0.63371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.14290163D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14366 -0.13115 -0.00948 -0.00093 -0.00210 Iteration 1 RMS(Cart)= 0.00117808 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48715 0.00000 0.00000 0.00001 0.00001 2.48716 R4 2.03513 0.00000 0.00000 -0.00001 -0.00001 2.03512 R5 2.85131 0.00002 0.00001 0.00006 0.00007 2.85138 R6 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R7 2.05144 -0.00001 0.00001 -0.00002 -0.00001 2.05143 R8 2.93454 0.00001 -0.00006 -0.00002 -0.00008 2.93446 R9 2.05144 -0.00001 0.00002 -0.00003 -0.00001 2.05143 R10 2.04989 0.00000 0.00000 0.00002 0.00002 2.04991 R11 2.85131 0.00002 0.00000 0.00007 0.00007 2.85138 R12 2.03514 -0.00001 0.00001 -0.00004 -0.00004 2.03510 R13 2.48719 -0.00002 0.00002 -0.00005 -0.00003 2.48716 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00002 2.02838 R15 2.03079 0.00001 0.00000 0.00001 0.00002 2.03081 A1 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02998 A2 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12623 A3 2.12696 0.00000 0.00000 0.00001 0.00001 2.12698 A4 2.08873 0.00000 0.00000 0.00001 0.00002 2.08875 A5 2.17845 -0.00001 0.00001 -0.00006 -0.00004 2.17841 A6 2.01587 0.00001 -0.00002 0.00004 0.00002 2.01589 A7 1.91931 0.00000 -0.00002 0.00001 -0.00001 1.91930 A8 1.91938 0.00000 0.00001 0.00002 0.00002 1.91940 A9 1.94351 -0.00001 -0.00002 -0.00005 -0.00007 1.94344 A10 1.87996 0.00000 -0.00002 -0.00002 -0.00004 1.87991 A11 1.90945 0.00000 0.00002 0.00005 0.00006 1.90951 A12 1.89090 0.00000 0.00004 0.00001 0.00004 1.89095 A13 1.89091 0.00000 0.00002 0.00005 0.00006 1.89097 A14 1.90945 0.00000 0.00001 0.00002 0.00003 1.90948 A15 1.94327 0.00001 0.00002 0.00007 0.00009 1.94337 A16 1.88001 0.00000 -0.00003 -0.00003 -0.00006 1.87995 A17 1.91950 -0.00001 0.00000 -0.00009 -0.00009 1.91941 A18 1.91938 0.00000 -0.00002 -0.00002 -0.00004 1.91934 A19 2.01585 0.00001 0.00000 0.00009 0.00010 2.01595 A20 2.17834 0.00000 0.00000 -0.00002 -0.00002 2.17832 A21 2.08885 -0.00001 0.00000 -0.00008 -0.00008 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12700 A23 2.12623 0.00000 0.00000 -0.00003 -0.00003 2.12620 A24 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 D1 3.14147 0.00000 -0.00003 0.00002 -0.00002 3.14145 D2 -0.01871 0.00000 -0.00006 -0.00011 -0.00017 -0.01888 D3 0.00326 0.00000 0.00000 -0.00013 -0.00013 0.00313 D4 3.12627 0.00000 -0.00002 -0.00026 -0.00028 3.12598 D5 0.11449 0.00001 0.00003 0.00163 0.00166 0.11615 D6 2.18194 0.00001 -0.00001 0.00162 0.00161 2.18355 D7 -2.00502 0.00001 0.00003 0.00160 0.00163 -2.00339 D8 -3.04499 0.00001 0.00000 0.00150 0.00151 -3.04348 D9 -0.97754 0.00001 -0.00003 0.00149 0.00146 -0.97608 D10 1.11868 0.00001 0.00001 0.00147 0.00148 1.12017 D11 1.02788 0.00000 -0.00012 0.00058 0.00045 1.02833 D12 -1.01717 0.00000 -0.00010 0.00058 0.00047 -1.01670 D13 3.14084 0.00000 -0.00010 0.00054 0.00044 3.14128 D14 -1.09737 0.00000 -0.00010 0.00057 0.00047 -1.09690 D15 3.14078 0.00000 -0.00008 0.00057 0.00049 3.14127 D16 1.01560 0.00000 -0.00007 0.00053 0.00046 1.01606 D17 3.14084 0.00000 -0.00010 0.00057 0.00046 3.14131 D18 1.09580 0.00000 -0.00008 0.00057 0.00048 1.09628 D19 -1.02938 0.00000 -0.00007 0.00053 0.00045 -1.02892 D20 -1.12339 0.00000 0.00055 0.00042 0.00097 -1.12242 D21 1.99984 0.00000 0.00064 0.00043 0.00107 2.00091 D22 0.97277 0.00000 0.00059 0.00046 0.00105 0.97382 D23 -2.18719 0.00001 0.00068 0.00047 0.00115 -2.18604 D24 3.04040 0.00000 0.00054 0.00036 0.00090 3.04130 D25 -0.11956 0.00000 0.00063 0.00037 0.00100 -0.11857 D26 -3.12559 -0.00001 -0.00010 -0.00006 -0.00016 -3.12575 D27 0.01923 0.00000 -0.00015 0.00014 -0.00001 0.01922 D28 -0.00308 0.00000 0.00000 -0.00005 -0.00005 -0.00313 D29 -3.14145 0.00001 -0.00005 0.00015 0.00010 -3.14135 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004290 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-5.349730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786281 0.714760 0.296237 2 1 0 2.544314 1.684842 -0.097803 3 1 0 3.729209 0.628271 0.801749 4 6 0 1.972664 -0.311155 0.162927 5 1 0 2.250030 -1.268240 0.571409 6 6 0 0.626357 -0.260306 -0.516494 7 1 0 0.481020 0.710318 -0.978532 8 1 0 0.578030 -1.009765 -1.300357 9 6 0 -0.525218 -0.530467 0.489602 10 1 0 -0.476733 0.218804 1.273632 11 1 0 -0.380030 -1.501240 0.951378 12 6 0 -1.871498 -0.479168 -0.189835 13 1 0 -2.149645 0.478572 -0.596215 14 6 0 -2.684097 -1.505558 -0.325682 15 1 0 -3.626975 -1.418854 -0.831246 16 1 0 -2.441325 -2.476270 0.066322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073376 1.824696 0.000000 4 C 1.316147 2.092551 2.091905 0.000000 5 H 2.072576 3.042226 2.416150 1.076940 0.000000 6 C 2.505305 2.763596 3.486405 1.508887 2.199040 7 H 2.634252 2.445928 3.704978 2.138069 3.073501 8 H 3.224821 3.545888 4.126978 2.138752 2.523074 9 C 3.543163 3.830752 4.420436 2.528681 2.872804 10 H 3.442169 3.627234 4.252092 2.741180 3.184282 11 H 3.919871 4.450133 4.630664 2.751932 2.667561 12 C 4.832870 4.918415 5.794617 3.863969 4.264870 13 H 5.021516 4.872038 6.044637 4.265372 4.875637 14 C 5.936466 6.129181 6.852359 4.832263 5.020627 15 H 6.852253 6.946630 7.808382 5.794077 6.043948 16 H 6.128897 6.496028 6.946547 4.917352 4.870652 6 7 8 9 10 6 C 0.000000 7 H 1.084764 0.000000 8 H 1.085572 1.752618 0.000000 9 C 1.552849 2.169673 2.156580 0.000000 10 H 2.156596 2.496222 3.040942 1.085569 0.000000 11 H 2.169650 3.058914 2.495944 1.084766 1.752641 12 C 2.528614 2.751593 2.741346 1.508886 2.138755 13 H 2.873758 2.668384 3.186091 2.199073 2.522389 14 C 3.542057 3.918455 3.440534 2.505245 3.225475 15 H 4.419517 4.629329 4.250821 3.486369 4.127524 16 H 3.828948 4.448164 3.624217 2.763472 3.546920 11 12 13 14 15 11 H 0.000000 12 C 2.138101 0.000000 13 H 3.073473 1.076930 0.000000 14 C 2.634317 1.316149 2.072583 0.000000 15 H 3.705022 2.091916 2.416188 1.073373 0.000000 16 H 2.446005 2.092542 3.042223 1.074656 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956757 0.218819 0.145817 2 1 0 2.975901 1.293276 0.152992 3 1 0 3.873374 -0.275077 0.406619 4 6 0 1.870172 -0.453859 -0.168954 5 1 0 1.889797 -1.530614 -0.165073 6 6 0 0.543864 0.170425 -0.526611 7 1 0 0.649262 1.247549 -0.600149 8 1 0 0.210280 -0.195484 -1.492685 9 6 0 -0.544179 -0.170781 0.527467 10 1 0 -0.210486 0.194859 1.493603 11 1 0 -0.649786 -1.247904 0.600742 12 6 0 -1.870332 0.453905 0.169942 13 1 0 -1.890326 1.530648 0.168367 14 6 0 -2.956308 -0.218494 -0.147522 15 1 0 -3.872817 0.275602 -0.408309 16 1 0 -2.975046 -1.292946 -0.156938 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9098521 1.3637301 1.3464853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0924546230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.692535267 A.U. after 8 cycles Convg = 0.6729D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008873 0.000004386 0.000009961 2 1 0.000001399 0.000000284 -0.000002892 3 1 0.000001429 -0.000001055 -0.000003386 4 6 -0.000002152 -0.000009599 0.000008146 5 1 0.000005953 -0.000001118 -0.000008213 6 6 0.000020868 0.000009303 -0.000024706 7 1 -0.000002253 -0.000000719 0.000001500 8 1 -0.000003282 -0.000002361 0.000010111 9 6 -0.000015942 0.000008252 0.000028071 10 1 0.000002324 -0.000002316 -0.000007015 11 1 0.000000379 0.000001339 -0.000004329 12 6 0.000004298 -0.000010372 -0.000011922 13 1 -0.000001402 0.000003654 0.000001215 14 6 0.000001709 -0.000001828 0.000003316 15 1 -0.000003069 0.000001649 0.000002173 16 1 -0.000001388 0.000000500 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028071 RMS 0.000008247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015696 RMS 0.000003537 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.50D-08 DEPred=-5.35D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.81D-03 DXMaxT set to 1.93D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00248 0.00272 0.01713 0.01963 Eigenvalues --- 0.02834 0.03202 0.03593 0.04307 0.04512 Eigenvalues --- 0.05071 0.05425 0.05530 0.09046 0.09210 Eigenvalues --- 0.12225 0.12753 0.13721 0.15978 0.16001 Eigenvalues --- 0.16009 0.16163 0.16289 0.21010 0.21581 Eigenvalues --- 0.22526 0.22893 0.28172 0.31485 0.32487 Eigenvalues --- 0.35207 0.35291 0.35513 0.35796 0.36450 Eigenvalues --- 0.36664 0.36811 0.37214 0.37543 0.39236 Eigenvalues --- 0.58015 0.63450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.15731761D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.73313 -0.72460 -0.05983 0.04482 0.00647 Iteration 1 RMS(Cart)= 0.00103825 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 0.00001 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R5 2.85138 0.00000 0.00007 -0.00005 0.00002 2.85140 R6 2.04991 0.00000 -0.00001 0.00000 0.00000 2.04991 R7 2.05143 -0.00001 -0.00001 -0.00001 -0.00002 2.05141 R8 2.93446 0.00002 -0.00001 0.00004 0.00002 2.93448 R9 2.05143 -0.00001 -0.00002 0.00000 -0.00002 2.05141 R10 2.04991 0.00000 0.00001 -0.00001 0.00000 2.04991 R11 2.85138 0.00000 0.00007 -0.00004 0.00003 2.85141 R12 2.03510 0.00000 -0.00002 0.00002 0.00000 2.03510 R13 2.48716 0.00000 -0.00001 0.00001 0.00000 2.48716 R14 2.02838 0.00000 -0.00002 0.00002 0.00000 2.02839 R15 2.03081 0.00000 0.00002 -0.00002 0.00000 2.03080 A1 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12623 0.00000 -0.00001 0.00000 0.00000 2.12622 A3 2.12698 0.00000 0.00001 0.00000 0.00001 2.12699 A4 2.08875 0.00000 0.00000 0.00002 0.00002 2.08877 A5 2.17841 -0.00001 -0.00004 -0.00005 -0.00008 2.17833 A6 2.01589 0.00001 0.00003 0.00003 0.00006 2.01595 A7 1.91930 0.00000 0.00001 0.00001 0.00002 1.91932 A8 1.91940 0.00000 0.00004 -0.00001 0.00003 1.91943 A9 1.94344 0.00000 -0.00005 -0.00003 -0.00008 1.94337 A10 1.87991 0.00000 -0.00003 0.00008 0.00005 1.87997 A11 1.90951 0.00000 0.00002 -0.00003 -0.00001 1.90950 A12 1.89095 0.00000 0.00000 -0.00001 -0.00001 1.89094 A13 1.89097 0.00000 0.00005 -0.00008 -0.00002 1.89095 A14 1.90948 0.00000 -0.00001 0.00001 0.00000 1.90949 A15 1.94337 0.00000 0.00004 -0.00002 0.00002 1.94339 A16 1.87995 0.00000 -0.00003 0.00004 0.00001 1.87996 A17 1.91941 0.00000 -0.00003 0.00004 0.00001 1.91942 A18 1.91934 0.00000 -0.00003 0.00000 -0.00003 1.91931 A19 2.01595 0.00000 0.00009 -0.00011 -0.00002 2.01593 A20 2.17832 0.00000 -0.00001 0.00003 0.00002 2.17834 A21 2.08877 0.00000 -0.00008 0.00008 0.00000 2.08877 A22 2.12700 0.00000 0.00001 -0.00001 0.00000 2.12700 A23 2.12620 0.00000 -0.00002 0.00003 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14145 0.00000 -0.00013 -0.00002 -0.00015 3.14130 D2 -0.01888 0.00000 -0.00015 -0.00005 -0.00019 -0.01907 D3 0.00313 0.00000 -0.00009 0.00011 0.00002 0.00315 D4 3.12598 0.00000 -0.00010 0.00008 -0.00002 3.12596 D5 0.11615 0.00000 0.00131 0.00055 0.00187 0.11802 D6 2.18355 0.00001 0.00131 0.00065 0.00196 2.18551 D7 -2.00339 0.00000 0.00131 0.00061 0.00192 -2.00147 D8 -3.04348 0.00000 0.00130 0.00053 0.00183 -3.04166 D9 -0.97608 0.00001 0.00130 0.00063 0.00192 -0.97416 D10 1.12017 0.00001 0.00130 0.00059 0.00188 1.12205 D11 1.02833 0.00000 0.00049 -0.00022 0.00027 1.02859 D12 -1.01670 0.00000 0.00050 -0.00023 0.00026 -1.01643 D13 3.14128 0.00000 0.00051 -0.00023 0.00028 3.14156 D14 -1.09690 0.00000 0.00049 -0.00019 0.00030 -1.09660 D15 3.14127 0.00000 0.00050 -0.00020 0.00029 3.14156 D16 1.01606 0.00000 0.00051 -0.00020 0.00031 1.01637 D17 3.14131 0.00000 0.00051 -0.00026 0.00025 3.14155 D18 1.09628 0.00000 0.00051 -0.00027 0.00024 1.09652 D19 -1.02892 0.00000 0.00053 -0.00027 0.00026 -1.02867 D20 -1.12242 0.00000 0.00014 0.00011 0.00025 -1.12217 D21 2.00091 0.00000 0.00029 0.00016 0.00044 2.00135 D22 0.97382 0.00000 0.00022 0.00003 0.00024 0.97406 D23 -2.18604 0.00000 0.00036 0.00007 0.00043 -2.18561 D24 3.04130 0.00000 0.00014 0.00010 0.00025 3.04154 D25 -0.11857 0.00000 0.00029 0.00015 0.00044 -0.11813 D26 -3.12575 -0.00001 -0.00013 -0.00006 -0.00019 -3.12594 D27 0.01922 0.00000 -0.00012 -0.00004 -0.00016 0.01906 D28 -0.00313 0.00000 0.00002 -0.00001 0.00001 -0.00312 D29 -3.14135 0.00000 0.00003 0.00001 0.00004 -3.14131 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004063 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-2.818644D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785749 0.714798 0.297152 2 1 0 2.543175 1.685233 -0.095653 3 1 0 3.728718 0.628267 0.802580 4 6 0 1.972865 -0.311504 0.162347 5 1 0 2.250861 -1.268973 0.569481 6 6 0 0.626547 -0.260512 -0.517063 7 1 0 0.481375 0.710044 -0.979294 8 1 0 0.577991 -1.010160 -1.300716 9 6 0 -0.524997 -0.530187 0.489218 10 1 0 -0.476422 0.219432 1.272896 11 1 0 -0.379830 -1.500761 0.951414 12 6 0 -1.871339 -0.479159 -0.190152 13 1 0 -2.149370 0.478354 -0.597150 14 6 0 -2.684197 -1.505466 -0.325073 15 1 0 -3.627173 -1.418916 -0.830484 16 1 0 -2.441572 -2.475946 0.067592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073376 1.824695 0.000000 4 C 1.316149 2.092552 2.091910 0.000000 5 H 2.072586 3.042233 2.416178 1.076934 0.000000 6 C 2.505260 2.763507 3.486381 1.508897 2.199084 7 H 2.634288 2.445983 3.704997 2.138094 3.073482 8 H 3.225346 3.546726 4.127394 2.138772 2.522522 9 C 3.542303 3.829338 4.419763 2.528632 2.873610 10 H 3.440817 3.624840 4.251064 2.741207 3.185626 11 H 3.918884 4.448692 4.629804 2.751751 2.668358 12 C 4.832335 4.917464 5.794182 3.863970 4.265370 13 H 5.021063 4.871143 6.044306 4.265387 4.876086 14 C 5.936079 6.128507 6.851999 4.832323 5.021051 15 H 6.851997 6.946143 7.808136 5.794178 6.044309 16 H 6.128493 6.495365 6.946138 4.917423 4.871100 6 7 8 9 10 6 C 0.000000 7 H 1.084763 0.000000 8 H 1.085560 1.752640 0.000000 9 C 1.552862 2.169674 2.156576 0.000000 10 H 2.156581 2.496084 3.040915 1.085559 0.000000 11 H 2.169663 3.058916 2.496037 1.084764 1.752639 12 C 2.528658 2.751765 2.741265 1.508902 2.138769 13 H 2.873682 2.668433 3.185777 2.199076 2.522473 14 C 3.542286 3.918843 3.440796 2.505271 3.225376 15 H 4.419758 4.629771 4.251071 3.486395 4.127423 16 H 3.829272 4.448609 3.624715 2.763514 3.546778 11 12 13 14 15 11 H 0.000000 12 C 2.138093 0.000000 13 H 3.073469 1.076930 0.000000 14 C 2.634302 1.316149 2.072584 0.000000 15 H 3.705009 2.091918 2.416191 1.073376 0.000000 16 H 2.445998 2.092548 3.042228 1.074656 1.824692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956328 -0.218926 0.146523 2 1 0 -2.975063 -1.293392 0.153829 3 1 0 -3.872987 0.274649 0.407784 4 6 0 -1.870219 0.454122 -0.169104 5 1 0 -1.890257 1.530864 -0.165470 6 6 0 -0.543914 -0.169823 -0.527404 7 1 0 -0.649391 -1.246836 -0.602420 8 1 0 -0.210078 0.197407 -1.492877 9 6 0 0.543914 0.169848 0.527410 10 1 0 0.210065 -0.197341 1.492892 11 1 0 0.649403 1.246863 0.602388 12 6 0 1.870227 -0.454121 0.169162 13 1 0 1.890273 -1.530859 0.165676 14 6 0 2.956323 0.218895 -0.146578 15 1 0 3.872981 -0.274692 -0.407816 16 1 0 2.975036 1.293362 -0.154037 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052369 1.3638505 1.3466264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0943150212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.692535298 A.U. after 13 cycles Convg = 0.3786D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002619 -0.000001786 -0.000001114 2 1 -0.000000485 0.000000006 0.000000863 3 1 -0.000000671 0.000000468 0.000001674 4 6 -0.000002400 0.000002851 -0.000005587 5 1 0.000000204 -0.000000359 0.000000017 6 6 0.000019026 0.000001304 -0.000009085 7 1 -0.000002581 -0.000001188 0.000002579 8 1 -0.000000803 -0.000000087 0.000003114 9 6 -0.000023955 -0.000004443 0.000010317 10 1 0.000001362 0.000000676 -0.000003104 11 1 0.000002681 0.000001432 -0.000002028 12 6 0.000005494 -0.000001424 0.000004798 13 1 -0.000001599 0.000002701 -0.000002058 14 6 0.000001493 -0.000002326 0.000000955 15 1 0.000000006 0.000001379 -0.000000873 16 1 -0.000000391 0.000000795 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023955 RMS 0.000005282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016153 RMS 0.000002597 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.13D-08 DEPred=-2.82D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.81D-03 DXMaxT set to 1.93D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00213 0.00275 0.01712 0.01975 Eigenvalues --- 0.02850 0.03193 0.03618 0.04302 0.04583 Eigenvalues --- 0.05122 0.05430 0.05558 0.08923 0.09183 Eigenvalues --- 0.12267 0.12758 0.13665 0.15979 0.16001 Eigenvalues --- 0.16010 0.16132 0.16291 0.20857 0.21851 Eigenvalues --- 0.22559 0.22851 0.27990 0.31515 0.33178 Eigenvalues --- 0.35208 0.35250 0.35505 0.35740 0.36440 Eigenvalues --- 0.36667 0.36811 0.37215 0.37635 0.39246 Eigenvalues --- 0.58127 0.63453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.59494848D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04528 -0.01321 -0.07226 0.03668 0.00351 Iteration 1 RMS(Cart)= 0.00010937 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85140 0.00000 0.00000 -0.00001 -0.00001 2.85140 R6 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.05141 0.00000 0.00000 0.00000 -0.00001 2.05140 R8 2.93448 0.00002 0.00001 0.00005 0.00006 2.93454 R9 2.05141 0.00000 -0.00001 0.00000 -0.00001 2.05140 R10 2.04991 0.00000 0.00000 0.00000 -0.00001 2.04990 R11 2.85141 -0.00001 0.00000 -0.00002 -0.00001 2.85140 R12 2.03510 0.00000 0.00000 0.00000 0.00001 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08877 0.00000 0.00000 -0.00001 -0.00001 2.08876 A5 2.17833 0.00000 -0.00001 0.00002 0.00001 2.17834 A6 2.01595 0.00000 0.00001 -0.00001 -0.00001 2.01594 A7 1.91932 0.00000 0.00001 0.00001 0.00002 1.91934 A8 1.91943 0.00000 0.00000 0.00001 0.00001 1.91944 A9 1.94337 0.00001 0.00000 0.00001 0.00001 1.94338 A10 1.87997 0.00000 0.00001 0.00001 0.00002 1.87998 A11 1.90950 0.00000 -0.00001 -0.00003 -0.00003 1.90947 A12 1.89094 0.00000 -0.00001 -0.00001 -0.00002 1.89092 A13 1.89095 0.00000 -0.00001 -0.00001 -0.00002 1.89093 A14 1.90949 0.00000 0.00000 -0.00002 -0.00002 1.90946 A15 1.94339 0.00000 0.00001 -0.00002 -0.00001 1.94338 A16 1.87996 0.00000 0.00000 0.00001 0.00002 1.87998 A17 1.91942 0.00000 -0.00001 0.00002 0.00001 1.91944 A18 1.91931 0.00000 0.00000 0.00002 0.00002 1.91933 A19 2.01593 0.00000 0.00000 0.00001 0.00001 2.01594 A20 2.17834 0.00000 -0.00001 0.00001 0.00000 2.17834 A21 2.08877 0.00000 0.00000 -0.00002 -0.00002 2.08876 A22 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A23 2.12621 0.00000 0.00000 0.00000 0.00000 2.12622 A24 2.02997 0.00000 0.00000 0.00001 0.00001 2.02997 D1 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 D2 -0.01907 0.00000 0.00001 -0.00002 -0.00001 -0.01909 D3 0.00315 0.00000 0.00000 -0.00002 -0.00003 0.00312 D4 3.12596 0.00000 0.00000 -0.00007 -0.00007 3.12589 D5 0.11802 0.00000 0.00015 0.00006 0.00021 0.11823 D6 2.18551 0.00000 0.00016 0.00008 0.00024 2.18575 D7 -2.00147 0.00000 0.00015 0.00008 0.00023 -2.00123 D8 -3.04166 0.00000 0.00015 0.00002 0.00017 -3.04149 D9 -0.97416 0.00000 0.00016 0.00004 0.00020 -0.97396 D10 1.12205 0.00000 0.00015 0.00004 0.00019 1.12224 D11 1.02859 0.00000 0.00006 0.00001 0.00007 1.02866 D12 -1.01643 0.00000 0.00006 0.00001 0.00007 -1.01636 D13 3.14156 0.00000 0.00005 0.00002 0.00007 -3.14156 D14 -1.09660 0.00000 0.00005 0.00001 0.00006 -1.09654 D15 3.14156 0.00000 0.00005 0.00001 0.00006 -3.14156 D16 1.01637 0.00000 0.00004 0.00002 0.00006 1.01643 D17 3.14155 0.00000 0.00005 0.00002 0.00007 -3.14156 D18 1.09652 0.00000 0.00005 0.00002 0.00008 1.09660 D19 -1.02867 0.00000 0.00004 0.00003 0.00007 -1.02860 D20 -1.12217 0.00000 -0.00014 0.00004 -0.00009 -1.12226 D21 2.00135 0.00000 -0.00014 0.00003 -0.00011 2.00124 D22 0.97406 0.00000 -0.00014 0.00003 -0.00012 0.97394 D23 -2.18561 0.00000 -0.00015 0.00001 -0.00013 -2.18575 D24 3.04154 0.00000 -0.00014 0.00007 -0.00007 3.04147 D25 -0.11813 0.00000 -0.00015 0.00006 -0.00009 -0.11822 D26 -3.12594 0.00000 0.00000 0.00002 0.00002 -3.12592 D27 0.01906 0.00000 0.00002 -0.00001 0.00001 0.01907 D28 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D29 -3.14131 0.00000 0.00002 -0.00003 -0.00001 -3.14132 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.433690D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8235 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8673 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6778 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.809 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5052 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9689 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9754 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3467 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7141 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4063 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3428 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3432 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4054 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3481 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.714 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9749 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9684 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5044 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8096 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.678 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8681 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.823 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3086 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9834 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0927 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1804 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1044 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.7618 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2206 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6756 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.274 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.8152 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.2886 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9341 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0018 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8305 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.002 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2336 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0024 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8261 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9382 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2954 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8095 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2263 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2676 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7682 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1029 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1789 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785749 0.714798 0.297152 2 1 0 2.543175 1.685233 -0.095653 3 1 0 3.728718 0.628267 0.802580 4 6 0 1.972865 -0.311504 0.162347 5 1 0 2.250861 -1.268973 0.569481 6 6 0 0.626547 -0.260512 -0.517063 7 1 0 0.481375 0.710044 -0.979294 8 1 0 0.577991 -1.010160 -1.300716 9 6 0 -0.524997 -0.530187 0.489218 10 1 0 -0.476422 0.219432 1.272896 11 1 0 -0.379830 -1.500761 0.951414 12 6 0 -1.871339 -0.479159 -0.190152 13 1 0 -2.149370 0.478354 -0.597150 14 6 0 -2.684197 -1.505466 -0.325073 15 1 0 -3.627173 -1.418916 -0.830484 16 1 0 -2.441572 -2.475946 0.067592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073376 1.824695 0.000000 4 C 1.316149 2.092552 2.091910 0.000000 5 H 2.072586 3.042233 2.416178 1.076934 0.000000 6 C 2.505260 2.763507 3.486381 1.508897 2.199084 7 H 2.634288 2.445983 3.704997 2.138094 3.073482 8 H 3.225346 3.546726 4.127394 2.138772 2.522522 9 C 3.542303 3.829338 4.419763 2.528632 2.873610 10 H 3.440817 3.624840 4.251064 2.741207 3.185626 11 H 3.918884 4.448692 4.629804 2.751751 2.668358 12 C 4.832335 4.917464 5.794182 3.863970 4.265370 13 H 5.021063 4.871143 6.044306 4.265387 4.876086 14 C 5.936079 6.128507 6.851999 4.832323 5.021051 15 H 6.851997 6.946143 7.808136 5.794178 6.044309 16 H 6.128493 6.495365 6.946138 4.917423 4.871100 6 7 8 9 10 6 C 0.000000 7 H 1.084763 0.000000 8 H 1.085560 1.752640 0.000000 9 C 1.552862 2.169674 2.156576 0.000000 10 H 2.156581 2.496084 3.040915 1.085559 0.000000 11 H 2.169663 3.058916 2.496037 1.084764 1.752639 12 C 2.528658 2.751765 2.741265 1.508902 2.138769 13 H 2.873682 2.668433 3.185777 2.199076 2.522473 14 C 3.542286 3.918843 3.440796 2.505271 3.225376 15 H 4.419758 4.629771 4.251071 3.486395 4.127423 16 H 3.829272 4.448609 3.624715 2.763514 3.546778 11 12 13 14 15 11 H 0.000000 12 C 2.138093 0.000000 13 H 3.073469 1.076930 0.000000 14 C 2.634302 1.316149 2.072584 0.000000 15 H 3.705009 2.091918 2.416191 1.073376 0.000000 16 H 2.445998 2.092548 3.042228 1.074656 1.824692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956328 -0.218926 0.146523 2 1 0 -2.975063 -1.293392 0.153829 3 1 0 -3.872987 0.274649 0.407784 4 6 0 -1.870219 0.454122 -0.169104 5 1 0 -1.890257 1.530864 -0.165470 6 6 0 -0.543914 -0.169823 -0.527404 7 1 0 -0.649391 -1.246836 -0.602420 8 1 0 -0.210078 0.197407 -1.492877 9 6 0 0.543914 0.169848 0.527410 10 1 0 0.210065 -0.197341 1.492892 11 1 0 0.649403 1.246863 0.602388 12 6 0 1.870227 -0.454121 0.169162 13 1 0 1.890273 -1.530859 0.165676 14 6 0 2.956323 0.218895 -0.146578 15 1 0 3.872981 -0.274692 -0.407816 16 1 0 2.975036 1.293362 -0.154037 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052369 1.3638505 1.3466264 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43785 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98692 0.99996 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81097 1.98568 2.16363 2.22783 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195547 0.399801 0.396010 0.544576 -0.040981 -0.080088 2 H 0.399801 0.469531 -0.021669 -0.054803 0.002310 -0.001950 3 H 0.396010 -0.021669 0.466151 -0.051140 -0.002115 0.002628 4 C 0.544576 -0.054803 -0.051140 5.268831 0.398238 0.273835 5 H -0.040981 0.002310 -0.002115 0.398238 0.459308 -0.040150 6 C -0.080088 -0.001950 0.002628 0.273835 -0.040150 5.462934 7 H 0.001784 0.002262 0.000055 -0.049630 0.002211 0.391653 8 H 0.000949 0.000058 -0.000059 -0.045508 -0.000552 0.382651 9 C 0.000762 0.000056 -0.000070 -0.082172 -0.000138 0.234596 10 H 0.000917 0.000062 -0.000010 0.000961 0.000209 -0.049126 11 H 0.000182 0.000003 0.000000 -0.000105 0.001404 -0.043501 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082165 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001784 0.000949 0.000762 0.000917 0.000182 -0.000055 2 H 0.002262 0.000058 0.000056 0.000062 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049630 -0.045508 -0.082172 0.000961 -0.000105 0.004459 5 H 0.002211 -0.000552 -0.000138 0.000209 0.001404 -0.000032 6 C 0.391653 0.382651 0.234596 -0.049126 -0.043501 -0.082165 7 H 0.499273 -0.022577 -0.043499 -0.001045 0.002813 -0.000105 8 H -0.022577 0.500983 -0.049127 0.003367 -0.001046 0.000961 9 C -0.043499 -0.049127 5.462934 0.382651 0.391652 0.273840 10 H -0.001045 0.003367 0.382651 0.500982 -0.022577 -0.045508 11 H 0.002813 -0.001046 0.391652 -0.022577 0.499278 -0.049631 12 C -0.000105 0.000961 0.273840 -0.045508 -0.049631 5.268821 13 H 0.001403 0.000209 -0.040151 -0.000553 0.002211 0.398237 14 C 0.000182 0.000918 -0.080087 0.000950 0.001784 0.544575 15 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051138 16 H 0.000003 0.000062 -0.001950 0.000058 0.002262 -0.054805 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000762 -0.000070 0.000056 7 H 0.001403 0.000182 0.000000 0.000003 8 H 0.000209 0.000918 -0.000010 0.000062 9 C -0.040151 -0.080087 0.002628 -0.001950 10 H -0.000553 0.000950 -0.000059 0.000058 11 H 0.002211 0.001784 0.000055 0.002262 12 C 0.398237 0.544575 -0.051138 -0.054805 13 H 0.459310 -0.040982 -0.002115 0.002310 14 C -0.040982 5.195547 0.396009 0.399801 15 H -0.002115 0.396009 0.466148 -0.021669 16 H 0.002310 0.399801 -0.021669 0.469534 Mulliken atomic charges: 1 1 C -0.419406 2 H 0.204340 3 H 0.210220 4 C -0.207453 5 H 0.220289 6 C -0.451927 7 H 0.215216 8 H 0.228721 9 C -0.451926 10 H 0.228721 11 H 0.215215 12 C -0.207454 13 H 0.220289 14 C -0.419406 15 H 0.210221 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004846 4 C 0.012836 6 C -0.007989 9 C -0.007990 12 C 0.012835 14 C -0.004846 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2724 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= -38.8994 YY= -36.1948 ZZ= -42.0926 XY= 0.0376 XZ= -1.6275 YZ= -0.2387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8675 ZZ= -3.0303 XY= 0.0376 XZ= -1.6275 YZ= -0.2387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0006 XXZ= -0.0007 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1417 YYYY= -93.2275 ZZZZ= -87.8201 XXXY= -3.9021 XXXZ= -36.2273 YYYX= 1.7141 YYYZ= -0.1275 ZZZX= -1.0238 ZZZY= -1.3287 XXYY= -183.2057 XXZZ= -217.8942 YYZZ= -33.4082 XXYZ= 1.2339 YYXZ= -0.6186 ZZXY= 0.2031 N-N= 2.130943150212D+02 E-N=-9.643635585120D+02 KE= 2.312828400092D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|SB5009|14-Feb-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,2.7857488221,0.714 7979176,0.2971516949|H,2.5431749383,1.6852325846,-0.0956530873|H,3.728 7184686,0.6282671665,0.8025797134|C,1.9728649085,-0.3115036606,0.16234 68166|H,2.2508612211,-1.2689728687,0.5694812346|C,0.6265468828,-0.2605 120013,-0.5170633866|H,0.4813751693,0.7100439383,-0.9792942429|H,0.577 9912647,-1.0101597252,-1.3007161925|C,-0.5249967147,-0.5301865456,0.48 92178108|H,-0.4764217368,0.2194318083,1.272896256|H,-0.3798301233,-1.5 007605966,0.9514136268|C,-1.871338824,-0.479158923,-0.1901521367|H,-2. 1493696565,0.4783536718,-0.597150123|C,-2.6841965613,-1.5054656097,-0. 3250734517|H,-3.6271726301,-1.4189156812,-0.8304844265|H,-2.4415724086 ,-2.4759459952,0.067591924||Version=IA32W-G09RevB.01|State=1-A|HF=-231 .6925353|RMSD=3.786e-009|RMSF=5.282e-006|Dipole=0.0000054,-0.0000011,- 0.0000068|Quadrupole=-0.2736858,1.8269142,-1.5532284,0.0114415,1.59841 59,-0.9200871|PG=C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 18:04:09 2012.