Entering Link 1 = C:\G09W\l1.exe PID= 2696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\hexadiene_gauche3_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- gauche3_maw ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.47235 -0.4321 0. H -2.12359 0.19682 0.85489 H -2.12357 0.04415 -0.94844 C -1.92767 -1.86742 0.12157 H -0.84206 -1.8079 0.37834 H -2.02368 -2.3625 -0.87526 C -4.01235 -0.4321 0. C -3.99656 0.36743 1.99378 H -4.05634 -0.83202 -1.02191 H -4.14338 0.0988 3.04852 H -4.88003 0.80026 1.5056 C -2.80004 -3.12327 0.30442 C -2.57128 -3.83823 1.39738 H -3.68119 -3.2781 -0.33258 H -3.24763 -4.63324 1.73899 H -1.69012 -3.68338 2.03438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1171 estimate D2E/DX2 ! ! R6 R(4,6) 1.1171 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 2.1482 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.193 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.191 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.7282 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,7) 110.7128 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.191 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.1922 estimate D2E/DX2 ! ! A9 A(1,4,12) 124.6857 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.193 estimate D2E/DX2 ! ! A11 A(5,4,12) 124.5161 estimate D2E/DX2 ! ! A12 A(6,4,12) 72.2939 estimate D2E/DX2 ! ! A13 A(1,7,8) 89.5789 estimate D2E/DX2 ! ! A14 A(1,7,9) 92.2958 estimate D2E/DX2 ! ! A15 A(7,8,10) 143.0652 estimate D2E/DX2 ! ! A16 A(7,8,11) 74.2294 estimate D2E/DX2 ! ! A17 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A18 A(4,12,13) 116.0951 estimate D2E/DX2 ! ! A19 A(4,12,14) 120.0394 estimate D2E/DX2 ! ! A20 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A21 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A22 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A23 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! A24 L(8,7,9,1,-1) 181.8747 estimate D2E/DX2 ! ! A25 L(8,7,9,1,-2) 180.4786 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -45.7761 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -162.7721 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 116.5445 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 74.231 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -42.7649 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -123.4483 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -165.7707 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 77.2334 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -3.45 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -14.4896 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 165.0319 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -131.4855 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 48.036 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 107.01 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -73.4686 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -120.82 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 47.2683 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 38.6836 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -153.2282 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 138.9492 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -52.9625 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -103.4299 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 146.495 estimate D2E/DX2 ! ! D24 D(7,8,10,11) -96.3584 estimate D2E/DX2 ! ! D25 D(4,12,13,15) 167.7382 estimate D2E/DX2 ! ! D26 D(4,12,13,16) -12.2614 estimate D2E/DX2 ! ! D27 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472346 -0.432099 0.000000 2 1 0 -2.123589 0.196824 0.854892 3 1 0 -2.123568 0.044152 -0.948442 4 6 0 -1.927672 -1.867421 0.121573 5 1 0 -0.842064 -1.807899 0.378340 6 1 0 -2.023682 -2.362501 -0.875262 7 6 0 -4.012346 -0.432099 0.000000 8 6 0 -3.996558 0.367433 1.993779 9 1 0 -4.056341 -0.832024 -1.021913 10 1 0 -4.143380 0.098799 3.048515 11 1 0 -4.880028 0.800261 1.505597 12 6 0 -2.800037 -3.123266 0.304421 13 6 0 -2.571275 -3.838226 1.397377 14 1 0 -3.681194 -3.278105 -0.332580 15 1 0 -3.247625 -4.633237 1.738988 16 1 0 -1.690121 -3.683384 2.034380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117146 0.000000 3 H 1.117140 1.809785 0.000000 4 C 1.540000 2.199375 2.199413 0.000000 5 H 2.166514 2.426587 2.613942 1.117146 0.000000 6 H 2.166526 3.090884 2.409837 1.117140 1.809785 7 C 1.540000 2.166514 2.166526 2.533929 3.476586 8 C 2.633938 2.198677 3.502751 3.574915 4.158430 9 H 1.926989 2.883826 2.123368 2.628847 3.639315 10 H 3.516767 2.983479 4.478648 4.164417 4.654462 11 H 3.095556 2.895774 3.767238 4.212892 4.937445 12 C 2.728082 3.432725 3.472724 1.540000 2.359939 13 C 3.682954 4.095893 4.558088 2.434332 2.854967 14 H 3.109931 3.988904 3.720601 2.295892 3.275296 15 H 4.612450 5.037318 5.510331 3.465262 3.952293 16 H 3.914260 4.078616 4.793707 2.648204 2.641801 6 7 8 9 10 6 H 0.000000 7 C 2.906427 0.000000 8 C 4.424497 2.148175 0.000000 9 H 2.548640 1.098263 3.246024 0.000000 10 H 5.093834 3.097171 1.098267 4.176409 0.000000 11 H 4.881625 2.130353 1.098263 3.119474 1.848052 12 C 1.604101 2.967279 4.058395 2.930401 4.440307 13 C 2.764509 3.953612 4.480479 4.134686 4.549498 14 H 1.969817 2.884444 4.336052 2.568896 4.800926 15 H 3.672680 4.610687 5.062857 4.767160 4.990931 16 H 3.212789 4.483557 4.661590 4.803142 4.620807 11 12 13 14 15 11 H 0.000000 12 C 4.600353 0.000000 13 C 5.182432 1.325916 0.000000 14 H 4.631324 1.098263 2.130353 0.000000 15 H 5.678213 2.130336 1.098267 2.513117 0.000000 16 H 5.527946 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871495 -0.990938 -0.377936 2 1 0 -1.387304 -0.530890 -1.255611 3 1 0 -1.162974 -2.068194 -0.327337 4 6 0 0.656251 -0.845067 -0.505660 5 1 0 0.947395 -1.124506 -1.547372 6 1 0 1.135714 -1.569486 0.196718 7 6 0 -1.380343 -0.294728 0.897982 8 6 0 -2.217785 1.271916 -0.309898 9 1 0 -0.972284 -1.083452 1.544190 10 1 0 -2.060051 2.308851 -0.635589 11 1 0 -2.896001 1.160538 0.546723 12 6 0 1.543839 -0.041120 0.462564 13 6 0 2.244757 0.948311 -0.073900 14 1 0 1.427061 -0.165653 1.547477 15 1 0 2.755570 1.709707 0.530695 16 1 0 2.361531 1.072846 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9756996 2.0271766 1.7320987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 209.5121755443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.279913743 A.U. after 19 cycles Convg = 0.4368D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.24166 -11.20291 -11.19173 -11.17073 -11.16970 Alpha occ. eigenvalues -- -11.15621 -1.10787 -1.03257 -0.92013 -0.84170 Alpha occ. eigenvalues -- -0.80604 -0.73431 -0.64899 -0.60965 -0.60407 Alpha occ. eigenvalues -- -0.56597 -0.53813 -0.52297 -0.46605 -0.44546 Alpha occ. eigenvalues -- -0.38302 -0.33726 -0.28735 Alpha virt. eigenvalues -- 0.06687 0.14484 0.17189 0.24648 0.28008 Alpha virt. eigenvalues -- 0.30467 0.30807 0.33511 0.34492 0.35693 Alpha virt. eigenvalues -- 0.37414 0.39123 0.41331 0.43197 0.46518 Alpha virt. eigenvalues -- 0.53283 0.56321 0.89262 0.92152 0.93708 Alpha virt. eigenvalues -- 0.97972 0.99443 1.01325 1.02864 1.04042 Alpha virt. eigenvalues -- 1.07992 1.10644 1.10915 1.11857 1.12273 Alpha virt. eigenvalues -- 1.15449 1.17971 1.24969 1.28308 1.29669 Alpha virt. eigenvalues -- 1.30378 1.34554 1.35537 1.37086 1.38316 Alpha virt. eigenvalues -- 1.38829 1.41210 1.48431 1.51449 1.61509 Alpha virt. eigenvalues -- 1.69548 1.78623 1.90292 2.03299 2.16279 Alpha virt. eigenvalues -- 2.46066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.747002 0.358895 0.361723 0.194638 -0.038444 -0.050843 2 H 0.358895 0.415996 -0.029579 -0.030053 -0.002939 0.002736 3 H 0.361723 -0.029579 0.558449 -0.030908 0.000242 -0.010427 4 C 0.194638 -0.030053 -0.030908 5.469551 0.397541 0.338077 5 H -0.038444 -0.002939 0.000242 0.397541 0.432319 -0.023856 6 H -0.050843 0.002736 -0.010427 0.338077 -0.023856 0.674403 7 C 0.233057 -0.044584 -0.050250 -0.062041 0.001942 0.001983 8 C -0.117639 0.025453 0.003282 0.006177 -0.000049 -0.000086 9 H -0.113010 0.006404 -0.005969 0.004932 -0.000150 0.002302 10 H 0.001842 -0.000969 -0.000007 -0.000172 0.000001 0.000002 11 H 0.002717 0.000407 -0.000270 -0.000041 0.000000 0.000000 12 C -0.047188 -0.000192 0.003695 0.291721 -0.016846 -0.167931 13 C 0.000737 0.000270 -0.000107 -0.121344 -0.001733 0.014262 14 H 0.001332 -0.000029 0.000062 -0.034948 0.001000 -0.014042 15 H -0.000038 -0.000001 0.000001 0.003704 0.000038 -0.000537 16 H 0.000026 0.000005 -0.000002 -0.003640 0.001020 0.000423 7 8 9 10 11 12 1 C 0.233057 -0.117639 -0.113010 0.001842 0.002717 -0.047188 2 H -0.044584 0.025453 0.006404 -0.000969 0.000407 -0.000192 3 H -0.050250 0.003282 -0.005969 -0.000007 -0.000270 0.003695 4 C -0.062041 0.006177 0.004932 -0.000172 -0.000041 0.291721 5 H 0.001942 -0.000049 -0.000150 0.000001 0.000000 -0.016846 6 H 0.001983 -0.000086 0.002302 0.000002 0.000000 -0.167931 7 C 5.787567 -0.026795 0.304477 0.004483 -0.050715 -0.004600 8 C -0.026795 5.870920 0.005689 0.300403 0.339760 0.000247 9 H 0.304477 0.005689 0.608570 -0.000131 0.000305 -0.000773 10 H 0.004483 0.300403 -0.000131 0.592059 -0.038836 0.000012 11 H -0.050715 0.339760 0.000305 -0.038836 0.573240 0.000002 12 C -0.004600 0.000247 -0.000773 0.000012 0.000002 5.438402 13 C -0.000046 -0.000115 0.000079 0.000013 0.000003 0.517470 14 H -0.000038 0.000024 0.000395 -0.000001 -0.000001 0.401040 15 H -0.000005 0.000001 -0.000001 0.000000 0.000000 -0.049195 16 H 0.000013 0.000000 0.000000 0.000000 0.000000 -0.052372 13 14 15 16 1 C 0.000737 0.001332 -0.000038 0.000026 2 H 0.000270 -0.000029 -0.000001 0.000005 3 H -0.000107 0.000062 0.000001 -0.000002 4 C -0.121344 -0.034948 0.003704 -0.003640 5 H -0.001733 0.001000 0.000038 0.001020 6 H 0.014262 -0.014042 -0.000537 0.000423 7 C -0.000046 -0.000038 -0.000005 0.000013 8 C -0.000115 0.000024 0.000001 0.000000 9 H 0.000079 0.000395 -0.000001 0.000000 10 H 0.000013 -0.000001 0.000000 0.000000 11 H 0.000003 -0.000001 0.000000 0.000000 12 C 0.517470 0.401040 -0.049195 -0.052372 13 C 5.207961 -0.032510 0.384560 0.402986 14 H -0.032510 0.429023 -0.000846 0.001561 15 H 0.384560 -0.000846 0.484537 -0.023054 16 H 0.402986 0.001561 -0.023054 0.459460 Mulliken atomic charges: 1 1 C -0.534805 2 H 0.298180 3 H 0.200065 4 C -0.423195 5 H 0.249916 6 H 0.233533 7 C -0.094448 8 C -0.407271 9 H 0.186883 10 H 0.141301 11 H 0.173430 12 C -0.313492 13 C -0.372489 14 H 0.247981 15 H 0.200837 16 H 0.213574 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036560 4 C 0.060254 7 C 0.092434 8 C -0.092539 12 C -0.065511 13 C 0.041922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 779.5297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1782 Y= -1.1947 Z= 1.0023 Tot= 1.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3094 YY= -38.4784 ZZ= -39.4312 XY= 2.4310 XZ= -1.6147 YZ= -1.1942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2364 YY= 1.5946 ZZ= 0.6418 XY= 2.4310 XZ= -1.6147 YZ= -1.1942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6920 YYY= 2.7758 ZZZ= -2.6713 XYY= -1.2850 XXY= 2.9476 XXZ= 2.9861 XZZ= 9.1943 YZZ= -3.6017 YYZ= -0.9175 XYZ= 2.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.0982 YYYY= -271.2066 ZZZZ= -135.6041 XXXY= 16.2418 XXXZ= -12.3176 YYYX= 5.9726 YYYZ= -5.1378 ZZZX= 1.5181 ZZZY= 0.7402 XXYY= -145.9265 XXZZ= -140.6113 YYZZ= -66.1804 XXYZ= -4.6113 YYXZ= 3.7815 ZZXY= 5.0758 N-N= 2.095121755443D+02 E-N=-9.564671257867D+02 KE= 2.308518919055D+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 0.007426892 0.047908081 0.016812991 2 1 -0.008174931 -0.019055586 -0.020926146 3 1 -0.001214400 -0.013049899 0.013056101 4 6 0.003233726 -0.035454730 -0.096450791 5 1 -0.031339473 -0.017852126 0.009069404 6 1 0.050853872 0.050907623 -0.030426267 7 6 0.053900263 -0.056464695 -0.006441638 8 6 -0.000682317 0.062286175 0.004284417 9 1 -0.037452980 0.005554897 -0.011724077 10 1 -0.022065798 -0.031017276 -0.008748313 11 1 0.000435276 0.008521338 0.027867782 12 6 -0.017009852 0.013771060 0.109910537 13 6 -0.011890005 -0.029025991 0.006519635 14 1 0.016863056 0.005115867 0.008485608 15 1 0.014682819 0.002907191 -0.012275621 16 1 -0.017566149 0.004948070 -0.009013621 ------------------------------------------------------------------- Cartesian Forces: Max 0.109910537 RMS 0.032479649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075923466 RMS 0.022612609 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 0.00234 0.00237 0.00237 0.00237 Eigenvalues --- 0.01487 0.01729 0.02068 0.03069 0.03069 Eigenvalues --- 0.04164 0.05231 0.05468 0.06504 0.06589 Eigenvalues --- 0.09018 0.10142 0.12551 0.14078 0.15464 Eigenvalues --- 0.15718 0.16000 0.16000 0.16000 0.20982 Eigenvalues --- 0.21526 0.21952 0.22045 0.28519 0.28519 Eigenvalues --- 0.28519 0.31855 0.31855 0.31856 0.31856 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda=-1.36968077D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.07257169 RMS(Int)= 0.00317394 Iteration 2 RMS(Cart)= 0.00434245 RMS(Int)= 0.00058278 Iteration 3 RMS(Cart)= 0.00001520 RMS(Int)= 0.00058274 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11110 -0.02929 0.00000 -0.03070 -0.03070 2.08040 R2 2.11109 -0.01703 0.00000 -0.01784 -0.01784 2.09325 R3 2.91018 0.00601 0.00000 0.00680 0.00680 2.91698 R4 2.91018 0.00587 0.00000 0.00663 0.00663 2.91681 R5 2.11110 -0.02932 0.00000 -0.03073 -0.03073 2.08037 R6 2.11109 0.00022 0.00000 0.00023 0.00023 2.11132 R7 2.91018 0.02262 0.00000 0.02558 0.02558 2.93575 R8 4.05946 0.03637 0.00000 0.08558 0.08558 4.14504 R9 2.07542 0.01039 0.00000 0.01042 0.01042 2.08584 R10 2.07542 0.00214 0.00000 0.00214 0.00214 2.07757 R11 2.07542 -0.00938 0.00000 -0.00941 -0.00941 2.06600 R12 2.50562 -0.00331 0.00000 -0.00213 -0.00213 2.50349 R13 2.07542 -0.01917 0.00000 -0.01924 -0.01924 2.05618 R14 2.07542 -0.01496 0.00000 -0.01502 -0.01502 2.06041 R15 2.07542 -0.01862 0.00000 -0.01869 -0.01869 2.05673 A1 1.88832 0.00083 0.00000 0.00434 0.00427 1.89259 A2 1.93251 0.00146 0.00000 0.00050 0.00053 1.93305 A3 1.88829 0.00478 0.00000 0.00778 0.00773 1.89602 A4 1.93257 -0.00272 0.00000 -0.00763 -0.00760 1.92498 A5 1.88831 0.00717 0.00000 0.01153 0.01142 1.89973 A6 1.93230 -0.01098 0.00000 -0.01549 -0.01550 1.91680 A7 1.88829 0.02760 0.00000 0.03148 0.02994 1.91823 A8 1.88831 -0.03514 0.00000 -0.05162 -0.05083 1.83748 A9 2.17618 -0.02345 0.00000 -0.02823 -0.02942 2.14675 A10 1.88832 -0.01767 0.00000 -0.03278 -0.03178 1.85655 A11 2.17322 -0.01278 0.00000 -0.02870 -0.02968 2.14354 A12 1.26177 0.06646 0.00000 0.14278 0.14403 1.40579 A13 1.56345 0.03138 0.00000 0.06042 0.06042 1.62387 A14 1.61087 0.02277 0.00000 0.06489 0.06489 1.67576 A15 2.49696 -0.07592 0.00000 -0.12269 -0.12321 2.37375 A16 1.29555 0.04170 0.00000 0.06667 0.06618 1.36173 A17 1.99956 -0.02120 0.00000 -0.03310 -0.03218 1.96738 A18 2.02624 0.04820 0.00000 0.06521 0.06499 2.09123 A19 2.09508 -0.02550 0.00000 -0.03368 -0.03392 2.06116 A20 2.14183 -0.02012 0.00000 -0.02447 -0.02469 2.11715 A21 2.14180 0.00077 0.00000 0.00123 0.00121 2.14301 A22 2.14183 -0.00416 0.00000 -0.00669 -0.00671 2.13513 A23 1.99956 0.00339 0.00000 0.00546 0.00544 2.00499 A24 3.17431 0.05415 0.00000 0.12531 0.12531 3.29963 A25 3.14995 0.00745 0.00000 0.02551 0.02551 3.17546 D1 -0.79894 0.00092 0.00000 0.01097 0.01136 -0.78759 D2 -2.84091 0.02584 0.00000 0.06050 0.06039 -2.78052 D3 2.03409 -0.02839 0.00000 -0.07634 -0.07659 1.95750 D4 1.29558 0.00114 0.00000 0.01174 0.01208 1.30765 D5 -0.74639 0.02606 0.00000 0.06126 0.06111 -0.68527 D6 -2.15458 -0.02818 0.00000 -0.07558 -0.07587 -2.23045 D7 -2.89324 0.00116 0.00000 0.01104 0.01144 -2.88181 D8 1.34798 0.02608 0.00000 0.06057 0.06047 1.40845 D9 -0.06021 -0.02816 0.00000 -0.07627 -0.07651 -0.13672 D10 -0.25289 0.00649 0.00000 0.01811 0.01816 -0.23473 D11 2.88035 -0.00096 0.00000 -0.00740 -0.00735 2.87300 D12 -2.29485 -0.00090 0.00000 0.00263 0.00257 -2.29229 D13 0.83839 -0.00835 0.00000 -0.02288 -0.02295 0.81544 D14 1.86768 0.00461 0.00000 0.01418 0.01420 1.88188 D15 -1.28227 -0.00284 0.00000 -0.01133 -0.01131 -1.29358 D16 -2.10871 0.00382 0.00000 0.02044 0.01952 -2.08919 D17 0.82499 0.01484 0.00000 0.05399 0.05301 0.87799 D18 0.67516 -0.02389 0.00000 -0.07072 -0.06955 0.60561 D19 -2.67434 -0.01287 0.00000 -0.03717 -0.03606 -2.71040 D20 2.42512 -0.00046 0.00000 -0.01377 -0.01392 2.41120 D21 -0.92437 0.01055 0.00000 0.01978 0.01957 -0.90480 D22 -1.80519 -0.00508 0.00000 -0.02160 -0.02336 -1.82855 D23 2.55682 -0.01025 0.00000 -0.03097 -0.02921 2.52761 D24 -1.68177 0.00175 0.00000 0.00247 0.00097 -1.68080 D25 2.92758 0.01614 0.00000 0.04724 0.04730 2.97488 D26 -0.21400 0.01190 0.00000 0.03518 0.03524 -0.17876 D27 0.00000 0.00519 0.00000 0.01349 0.01343 0.01342 D28 -3.14159 0.00095 0.00000 0.00143 0.00136 -3.14022 Item Value Threshold Converged? Maximum Force 0.075923 0.000450 NO RMS Force 0.022613 0.000300 NO Maximum Displacement 0.218474 0.001800 NO RMS Displacement 0.073133 0.001200 NO Predicted change in Energy=-5.897795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426268 -0.431113 -0.032912 2 1 0 -2.061448 0.181131 0.806163 3 1 0 -2.093578 0.038089 -0.979569 4 6 0 -1.887174 -1.874003 0.067812 5 1 0 -0.813451 -1.856911 0.310248 6 1 0 -1.970235 -2.292115 -0.964930 7 6 0 -3.969336 -0.445246 0.001228 8 6 0 -4.048417 0.383808 2.030438 9 1 0 -4.104223 -0.827687 -1.025355 10 1 0 -4.258991 -0.006230 3.036524 11 1 0 -4.924074 0.842641 1.563572 12 6 0 -2.797041 -3.098667 0.360743 13 6 0 -2.580513 -3.837293 1.438989 14 1 0 -3.695545 -3.224814 -0.239842 15 1 0 -3.272940 -4.609959 1.774143 16 1 0 -1.688589 -3.724423 2.052413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100901 0.000000 3 H 1.107698 1.791740 0.000000 4 C 1.543599 2.190686 2.189910 0.000000 5 H 2.179871 2.440706 2.625525 1.100885 0.000000 6 H 2.130716 3.043359 2.333512 1.117261 1.775847 7 C 1.543510 2.163401 2.171185 2.526099 3.471008 8 C 2.748250 2.342642 3.605698 3.690607 4.294750 9 H 1.989409 2.923200 2.189603 2.684231 3.697610 10 H 3.600117 3.136688 4.562893 4.234069 4.767531 11 H 3.226491 3.034121 3.889291 4.340531 5.075000 12 C 2.721816 3.390660 3.482892 1.553534 2.340756 13 C 3.713804 4.100930 4.594031 2.493061 2.884176 14 H 3.075492 3.919804 3.709452 2.278057 3.237317 15 H 4.630880 5.035796 5.529754 3.509611 3.971315 16 H 3.967195 4.116493 4.849065 2.720686 2.699742 6 7 8 9 10 6 H 0.000000 7 C 2.888042 0.000000 8 C 4.522348 2.193462 0.000000 9 H 2.588843 1.103779 3.287659 0.000000 10 H 5.145416 3.080529 1.099400 4.146999 0.000000 11 H 4.994515 2.238548 1.093283 3.188211 1.825515 12 C 1.758278 2.923041 4.059736 2.964345 4.342842 13 C 2.922129 3.937254 4.508021 4.177609 4.477327 14 H 2.091022 2.803405 4.277948 2.555439 4.627238 15 H 3.817324 4.579632 5.060115 4.778473 4.874446 16 H 3.351894 4.490231 4.737809 4.868165 4.626057 11 12 13 14 15 11 H 0.000000 12 C 4.637346 0.000000 13 C 5.235416 1.324790 0.000000 14 H 4.615818 1.088082 2.106394 0.000000 15 H 5.701003 2.123248 1.090320 2.480595 0.000000 16 H 5.618309 2.117070 1.088373 3.087379 1.836240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847774 -1.058513 -0.359980 2 1 0 -1.334223 -0.651324 -1.259729 3 1 0 -1.134796 -2.123519 -0.258130 4 6 0 0.686779 -0.924815 -0.459816 5 1 0 1.026233 -1.239277 -1.458733 6 1 0 1.095141 -1.673687 0.261782 7 6 0 -1.361693 -0.283590 0.872012 8 6 0 -2.253682 1.302894 -0.352204 9 1 0 -1.004754 -1.009878 1.622629 10 1 0 -2.001936 2.342757 -0.605166 11 1 0 -2.963087 1.229738 0.476444 12 6 0 1.514517 0.023346 0.450849 13 6 0 2.236104 0.993248 -0.091063 14 1 0 1.352436 -0.027784 1.525576 15 1 0 2.711609 1.776263 0.500189 16 1 0 2.407866 1.061292 -1.163642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7246821 2.0401909 1.6958648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 208.1580653035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.336003056 A.U. after 17 cycles Convg = 0.3388D-08 -V/T = 2.0024 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 -0.002012438 0.038334674 0.019571755 2 1 -0.007502242 -0.011877862 -0.011902857 3 1 -0.000178122 -0.010484737 0.009907006 4 6 -0.011157864 -0.046109601 -0.092257911 5 1 -0.021369674 -0.011579019 0.012930669 6 1 0.037320675 0.035568693 -0.012602690 7 6 0.047346646 -0.043718509 0.001019418 8 6 0.005897648 0.049673304 -0.003190755 9 1 -0.029520583 0.007250028 -0.002929131 10 1 -0.016936623 -0.027153062 -0.013475964 11 1 -0.002927897 0.004572504 0.019423568 12 6 -0.002369439 0.021684177 0.084653734 13 6 -0.006595425 -0.016282597 0.000468857 14 1 0.011283591 0.003131684 0.002796675 15 1 0.009821708 0.002177142 -0.009655639 16 1 -0.011099960 0.004813180 -0.004756737 ------------------------------------------------------------------- Cartesian Forces: Max 0.092257911 RMS 0.026775109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067559868 RMS 0.016407113 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= -5.61D-02 DEPred=-5.90D-02 R= 9.51D-01 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1019D+00 Trust test= 9.51D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12958274 RMS(Int)= 0.01580751 Iteration 2 RMS(Cart)= 0.03146262 RMS(Int)= 0.00351565 Iteration 3 RMS(Cart)= 0.00082980 RMS(Int)= 0.00345706 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00345706 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00345706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 -0.01816 -0.06140 0.00000 -0.06140 2.01900 R2 2.09325 -0.01296 -0.03569 0.00000 -0.03569 2.05756 R3 2.91698 0.00700 0.01360 0.00000 0.01360 2.93058 R4 2.91681 -0.00375 0.01327 0.00000 0.01327 2.93008 R5 2.08037 -0.01817 -0.06146 0.00000 -0.06146 2.01892 R6 2.11132 -0.00444 0.00046 0.00000 0.00046 2.11178 R7 2.93575 0.00101 0.05115 0.00000 0.05115 2.98691 R8 4.14504 0.01329 0.17116 0.00000 0.17116 4.31620 R9 2.08584 0.00382 0.02085 0.00000 0.02085 2.10668 R10 2.07757 0.00054 0.00429 0.00000 0.00429 2.08185 R11 2.06600 -0.00403 -0.01882 0.00000 -0.01882 2.04718 R12 2.50349 -0.00745 -0.00426 0.00000 -0.00426 2.49923 R13 2.05618 -0.01122 -0.03848 0.00000 -0.03848 2.01770 R14 2.06041 -0.01075 -0.03003 0.00000 -0.03003 2.03037 R15 2.05673 -0.01128 -0.03738 0.00000 -0.03738 2.01935 A1 1.89259 0.00101 0.00853 0.00000 0.00810 1.90068 A2 1.93305 0.00265 0.00107 0.00000 0.00127 1.93432 A3 1.89602 0.00187 0.01547 0.00000 0.01518 1.91120 A4 1.92498 -0.00318 -0.01519 0.00000 -0.01497 1.91000 A5 1.89973 0.00609 0.02285 0.00000 0.02220 1.92193 A6 1.91680 -0.00817 -0.03100 0.00000 -0.03103 1.88577 A7 1.91823 0.02090 0.05988 0.00000 0.04896 1.96719 A8 1.83748 -0.01944 -0.10166 0.00000 -0.09612 1.74136 A9 2.14675 -0.01985 -0.05885 0.00000 -0.06547 2.08128 A10 1.85655 -0.01147 -0.06355 0.00000 -0.05831 1.79824 A11 2.14354 -0.01109 -0.05935 0.00000 -0.06440 2.07914 A12 1.40579 0.04764 0.28805 0.00000 0.29453 1.70033 A13 1.62387 0.01689 0.12084 0.00000 0.12084 1.74470 A14 1.67576 0.02195 0.12979 0.00000 0.12979 1.80555 A15 2.37375 -0.06756 -0.24642 0.00000 -0.24875 2.12500 A16 1.36173 0.03200 0.13236 0.00000 0.12777 1.48949 A17 1.96738 -0.01507 -0.06435 0.00000 -0.05835 1.90903 A18 2.09123 0.02736 0.12998 0.00000 0.12867 2.21990 A19 2.06116 -0.01620 -0.06784 0.00000 -0.06918 1.99198 A20 2.11715 -0.00971 -0.04937 0.00000 -0.05065 2.06650 A21 2.14301 -0.00080 0.00243 0.00000 0.00231 2.14532 A22 2.13513 -0.00245 -0.01341 0.00000 -0.01353 2.12160 A23 2.00499 0.00323 0.01087 0.00000 0.01076 2.01575 A24 3.29963 0.03884 0.25063 0.00000 0.25063 3.55025 A25 3.17546 0.00702 0.05103 0.00000 0.05103 3.22648 D1 -0.78759 0.00310 0.02271 0.00000 0.02428 -0.76331 D2 -2.78052 0.01685 0.12079 0.00000 0.12054 -2.65997 D3 1.95750 -0.02367 -0.15318 0.00000 -0.15432 1.80317 D4 1.30765 0.00400 0.02416 0.00000 0.02547 1.33312 D5 -0.68527 0.01775 0.12223 0.00000 0.12173 -0.56354 D6 -2.23045 -0.02277 -0.15174 0.00000 -0.15313 -2.38358 D7 -2.88181 0.00436 0.02288 0.00000 0.02451 -2.85729 D8 1.40845 0.01810 0.12095 0.00000 0.12078 1.52923 D9 -0.13672 -0.02241 -0.15302 0.00000 -0.15409 -0.29081 D10 -0.23473 0.00571 0.03633 0.00000 0.03664 -0.19809 D11 2.87300 -0.00131 -0.01470 0.00000 -0.01439 2.85861 D12 -2.29229 0.00002 0.00513 0.00000 0.00472 -2.28757 D13 0.81544 -0.00700 -0.04590 0.00000 -0.04630 0.76914 D14 1.88188 0.00513 0.02840 0.00000 0.02850 1.91037 D15 -1.29358 -0.00189 -0.02263 0.00000 -0.02253 -1.31611 D16 -2.08919 0.00566 0.03903 0.00000 0.03270 -2.05649 D17 0.87799 0.01379 0.10601 0.00000 0.09936 0.97735 D18 0.60561 -0.01792 -0.13910 0.00000 -0.13235 0.47326 D19 -2.71040 -0.00979 -0.07212 0.00000 -0.06569 -2.77609 D20 2.41120 -0.00170 -0.02785 0.00000 -0.02778 2.38342 D21 -0.90480 0.00643 0.03913 0.00000 0.03888 -0.86593 D22 -1.82855 -0.00499 -0.04672 0.00000 -0.05664 -1.88520 D23 2.52761 -0.00526 -0.05842 0.00000 -0.04850 2.47911 D24 -1.68080 0.00343 0.00194 0.00000 -0.00671 -1.68751 D25 2.97488 0.01147 0.09460 0.00000 0.09489 3.06977 D26 -0.17876 0.00901 0.07048 0.00000 0.07077 -0.10800 D27 0.01342 0.00357 0.02685 0.00000 0.02656 0.03999 D28 -3.14022 0.00111 0.00273 0.00000 0.00244 -3.13778 Item Value Threshold Converged? Maximum Force 0.067560 0.000450 NO RMS Force 0.016407 0.000300 NO Maximum Displacement 0.445483 0.001800 NO RMS Displacement 0.150258 0.001200 NO Predicted change in Energy=-5.720791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332339 -0.435803 -0.097056 2 1 0 -1.932088 0.133131 0.713879 3 1 0 -2.028728 0.025652 -1.035348 4 6 0 -1.818401 -1.898243 -0.051196 5 1 0 -0.773272 -1.961706 0.161128 6 1 0 -1.870530 -2.151792 -1.138307 7 6 0 -3.879124 -0.466779 0.006090 8 6 0 -4.152366 0.388381 2.106297 9 1 0 -4.199961 -0.801552 -1.007710 10 1 0 -4.469913 -0.241969 2.952167 11 1 0 -5.015423 0.895333 1.691910 12 6 0 -2.780144 -3.038800 0.470806 13 6 0 -2.602396 -3.812417 1.528646 14 1 0 -3.706987 -3.103032 -0.055371 15 1 0 -3.333986 -4.526391 1.859416 16 1 0 -1.696165 -3.786802 2.094316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068410 0.000000 3 H 1.088813 1.755188 0.000000 4 C 1.550796 2.173648 2.171213 0.000000 5 H 2.196754 2.456976 2.637672 1.068364 0.000000 6 H 2.059634 2.941981 2.185609 1.117504 1.711327 7 C 1.550530 2.156804 2.179691 2.509772 3.450386 8 C 2.974313 2.633176 3.809376 3.915459 4.552457 9 H 2.109757 2.996789 2.323636 2.790964 3.801885 10 H 3.728880 3.404583 4.683084 4.335199 4.940905 11 H 3.488733 3.323319 4.136984 4.589492 5.338709 12 C 2.701590 3.292329 3.496283 1.580603 2.298601 13 C 3.757307 4.084177 4.651229 2.602808 2.939546 14 H 3.000917 3.770247 3.683147 2.240155 3.155341 15 H 4.643704 4.998871 5.550176 3.585331 4.002380 16 H 4.054137 4.162588 4.943703 2.860912 2.814236 6 7 8 9 10 6 H 0.000000 7 C 2.860658 0.000000 8 C 4.710277 2.284037 0.000000 9 H 2.695635 1.114810 3.333953 0.000000 10 H 5.209241 3.013127 1.101668 4.008320 0.000000 11 H 5.213967 2.447143 1.083321 3.291253 1.783055 12 C 2.050226 2.835315 4.037746 3.034331 4.103015 13 C 3.225824 3.891209 4.514730 4.248602 4.273421 14 H 2.334563 2.642582 4.130512 2.539051 4.220547 15 H 4.094724 4.495825 4.988555 4.779618 4.565162 16 H 3.626778 4.488714 4.844091 4.980289 4.582076 11 12 13 14 15 11 H 0.000000 12 C 4.686680 0.000000 13 C 5.292661 1.322537 0.000000 14 H 4.555427 1.067720 2.057294 0.000000 15 H 5.678942 2.109006 1.074426 2.414848 0.000000 16 H 5.753415 2.090527 1.068594 3.021937 1.812354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781198 -1.187966 -0.346408 2 1 0 -1.198218 -0.861668 -1.274377 3 1 0 -1.056956 -2.228408 -0.182244 4 6 0 0.764230 -1.059865 -0.360998 5 1 0 1.198077 -1.404344 -1.274514 6 1 0 1.028416 -1.868208 0.363986 7 6 0 -1.325628 -0.303848 0.805145 8 6 0 -2.312854 1.360921 -0.407602 9 1 0 -1.088004 -0.894612 1.720204 10 1 0 -1.881262 2.373099 -0.461409 11 1 0 -3.082844 1.338487 0.354105 12 6 0 1.447178 0.138238 0.411296 13 6 0 2.184623 1.106312 -0.106498 14 1 0 1.189243 0.194274 1.445876 15 1 0 2.564335 1.925910 0.475284 16 1 0 2.469114 1.102716 -1.136519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2632275 2.0972295 1.6362881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 206.2135594403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.395802148 A.U. after 17 cycles Convg = 0.2701D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018982950 0.016302043 0.016486813 2 1 -0.002934081 0.003073737 0.007841216 3 1 0.001288475 -0.004223029 0.001232848 4 6 -0.031703721 -0.043236924 -0.069493909 5 1 0.003221352 -0.002309019 0.019967858 6 1 0.011142819 -0.000267134 0.012169559 7 6 0.029013716 -0.019951645 0.008419134 8 6 0.016289202 0.024300434 -0.005495466 9 1 -0.010352969 0.007857691 0.009236438 10 1 -0.007419223 -0.017014291 -0.017354163 11 1 -0.009248525 0.001411247 0.003795112 12 6 0.015367359 0.027945143 0.030949821 13 6 0.005788736 0.003397887 -0.010422004 14 1 -0.003751324 -0.000046368 -0.006855914 15 1 -0.000360785 0.000020985 -0.004352275 16 1 0.002641921 0.002739243 0.003874932 ------------------------------------------------------------------- Cartesian Forces: Max 0.069493909 RMS 0.017574934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048941644 RMS 0.010131594 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00237 0.00237 0.00238 Eigenvalues --- 0.01453 0.02512 0.03071 0.03107 0.04287 Eigenvalues --- 0.04471 0.05392 0.05913 0.06334 0.07436 Eigenvalues --- 0.08517 0.11704 0.11993 0.12449 0.13178 Eigenvalues --- 0.15322 0.15951 0.16000 0.16099 0.20848 Eigenvalues --- 0.21704 0.21927 0.22611 0.28450 0.28519 Eigenvalues --- 0.29795 0.31684 0.31855 0.31856 0.32842 Eigenvalues --- 0.33821 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.35579 0.60521 RFO step: Lambda=-4.84011743D-02 EMin= 2.31202485D-03 Quartic linear search produced a step of 0.48031. Iteration 1 RMS(Cart)= 0.14678926 RMS(Int)= 0.02430404 Iteration 2 RMS(Cart)= 0.04590138 RMS(Int)= 0.00718118 Iteration 3 RMS(Cart)= 0.00337457 RMS(Int)= 0.00628153 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00628151 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00628151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01900 0.00649 -0.02949 0.03580 0.00631 2.02531 R2 2.05756 -0.00249 -0.01714 0.00008 -0.01706 2.04050 R3 2.93058 0.01115 0.00653 0.03899 0.04552 2.97610 R4 2.93008 -0.01826 0.00637 -0.06866 -0.06229 2.86778 R5 2.01892 0.00726 -0.02952 0.03863 0.00912 2.02803 R6 2.11178 -0.01230 0.00022 -0.04092 -0.04070 2.07108 R7 2.98691 -0.03220 0.02457 -0.12655 -0.10198 2.88492 R8 4.31620 -0.01422 0.08221 -0.18902 -0.10681 4.20939 R9 2.10668 -0.00778 0.01001 -0.02871 -0.01870 2.08798 R10 2.08185 -0.00145 0.00206 -0.00516 -0.00310 2.07875 R11 2.04718 0.00658 -0.00904 0.02491 0.01587 2.06305 R12 2.49923 -0.01124 -0.00204 -0.01953 -0.02158 2.47765 R13 2.01770 0.00664 -0.01848 0.02993 0.01144 2.02914 R14 2.03037 -0.00111 -0.01443 0.00324 -0.01119 2.01918 R15 2.01935 0.00436 -0.01795 0.02211 0.00416 2.02351 A1 1.90068 0.00152 0.00389 0.01809 0.02199 1.92267 A2 1.93432 0.00364 0.00061 0.02336 0.02389 1.95821 A3 1.91120 -0.00275 0.00729 -0.02755 -0.02020 1.89099 A4 1.91000 -0.00311 -0.00719 -0.01849 -0.02550 1.88451 A5 1.92193 0.00310 0.01066 0.01223 0.02234 1.94427 A6 1.88577 -0.00239 -0.01490 -0.00774 -0.02274 1.86303 A7 1.96719 0.00586 0.02351 -0.01738 -0.02228 1.94490 A8 1.74136 0.01072 -0.04617 0.15634 0.11503 1.85638 A9 2.08128 -0.01182 -0.03145 -0.05132 -0.09831 1.98297 A10 1.79824 -0.00138 -0.02801 0.04006 0.01782 1.81606 A11 2.07914 -0.00485 -0.03093 -0.06276 -0.11158 1.96756 A12 1.70033 0.00889 0.14147 0.03325 0.18297 1.88330 A13 1.74470 0.00399 0.05804 0.02450 0.08254 1.82724 A14 1.80555 0.01165 0.06234 0.07233 0.13467 1.94022 A15 2.12500 -0.04894 -0.11948 -0.23454 -0.35881 1.76619 A16 1.48949 0.01450 0.06137 0.02802 0.07161 1.56110 A17 1.90903 -0.00624 -0.02803 -0.04277 -0.07053 1.83850 A18 2.21990 -0.00690 0.06180 -0.05741 0.00314 2.22305 A19 1.99198 0.00071 -0.03323 0.01631 -0.01818 1.97380 A20 2.06650 0.00650 -0.02433 0.04504 0.01948 2.08598 A21 2.14532 -0.00440 0.00111 -0.02676 -0.02569 2.11963 A22 2.12160 0.00170 -0.00650 0.01399 0.00745 2.12904 A23 2.01575 0.00272 0.00517 0.01331 0.01844 2.03418 A24 3.55025 0.01563 0.12038 0.09683 0.21721 3.76746 A25 3.22648 0.00476 0.02451 0.08548 0.10999 3.33647 D1 -0.76331 0.00593 0.01166 0.08589 0.09650 -0.66681 D2 -2.65997 0.00023 0.05790 -0.03198 0.02483 -2.63514 D3 1.80317 -0.01322 -0.07412 -0.15230 -0.22438 1.57879 D4 1.33312 0.00810 0.01223 0.11110 0.12208 1.45520 D5 -0.56354 0.00241 0.05847 -0.00677 0.05042 -0.51312 D6 -2.38358 -0.01105 -0.07355 -0.12709 -0.19880 -2.58238 D7 -2.85729 0.00863 0.01177 0.11057 0.12158 -2.73571 D8 1.52923 0.00293 0.05801 -0.00730 0.04992 1.57915 D9 -0.29081 -0.01052 -0.07401 -0.12762 -0.19930 -0.49011 D10 -0.19809 0.00310 0.01760 0.05613 0.07367 -0.12442 D11 2.85861 -0.00166 -0.00691 -0.02935 -0.03632 2.82230 D12 -2.28757 0.00104 0.00227 0.04351 0.04556 -2.24201 D13 0.76914 -0.00372 -0.02224 -0.04196 -0.06443 0.70471 D14 1.91037 0.00445 0.01369 0.06352 0.07749 1.98787 D15 -1.31611 -0.00031 -0.01082 -0.02196 -0.03249 -1.34860 D16 -2.05649 0.00869 0.01571 0.12251 0.12824 -1.92825 D17 0.97735 0.01258 0.04772 0.17004 0.20708 1.18444 D18 0.47326 -0.00843 -0.06357 -0.11590 -0.16753 0.30572 D19 -2.77609 -0.00453 -0.03155 -0.06837 -0.08869 -2.86478 D20 2.38342 -0.00603 -0.01334 -0.06796 -0.08221 2.30120 D21 -0.86593 -0.00213 0.01867 -0.02043 -0.00336 -0.86929 D22 -1.88520 -0.00367 -0.02721 -0.03593 -0.06702 -1.95221 D23 2.47911 0.00135 -0.02329 0.02943 0.01001 2.48912 D24 -1.68751 0.00689 -0.00322 0.09344 0.07266 -1.61485 D25 3.06977 0.00389 0.04557 0.03296 0.07904 -3.13437 D26 -0.10800 0.00456 0.03399 0.05216 0.08666 -0.02134 D27 0.03999 0.00021 0.01276 -0.01446 -0.00221 0.03777 D28 -3.13778 0.00088 0.00117 0.00474 0.00541 -3.13237 Item Value Threshold Converged? Maximum Force 0.048942 0.000450 NO RMS Force 0.010132 0.000300 NO Maximum Displacement 0.647646 0.001800 NO RMS Displacement 0.176240 0.001200 NO Predicted change in Energy=-3.664224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283307 -0.471246 -0.075414 2 1 0 -1.862325 0.003283 0.788437 3 1 0 -1.965564 0.039136 -0.972345 4 6 0 -1.849976 -1.980559 -0.195675 5 1 0 -0.828015 -2.119996 0.100779 6 1 0 -1.851440 -2.217896 -1.265634 7 6 0 -3.794574 -0.459909 0.062232 8 6 0 -4.168871 0.310771 2.118387 9 1 0 -4.285298 -0.630043 -0.913001 10 1 0 -4.575244 -0.584689 2.611414 11 1 0 -5.038680 0.854546 1.744770 12 6 0 -2.803579 -2.947995 0.500978 13 6 0 -2.574176 -3.649682 1.584509 14 1 0 -3.765081 -3.006426 0.026537 15 1 0 -3.312619 -4.307213 1.989552 16 1 0 -1.633078 -3.614873 2.094140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071747 0.000000 3 H 1.079785 1.764170 0.000000 4 C 1.574885 2.214556 2.166966 0.000000 5 H 2.206195 2.459875 2.665983 1.073188 0.000000 6 H 2.157294 3.025386 2.278866 1.095967 1.709990 7 C 1.517565 2.115540 2.159785 2.482006 3.399684 8 C 2.996610 2.680201 3.805388 3.997794 4.597901 9 H 2.175945 3.027671 2.415054 2.875629 3.898784 10 H 3.533396 3.320977 4.476931 4.153949 4.764681 11 H 3.558493 3.424683 4.182302 4.687321 5.411128 12 C 2.595611 3.111051 3.434516 1.526636 2.179127 13 C 3.597556 3.805867 4.529381 2.545486 2.755082 14 H 2.938228 3.641335 3.675795 2.183898 3.068815 15 H 4.476406 4.703871 5.429377 3.511105 3.811120 16 H 3.874552 3.853371 4.781805 2.821574 2.618448 6 7 8 9 10 6 H 0.000000 7 C 2.937604 0.000000 8 C 4.818324 2.227515 0.000000 9 H 2.927335 1.104914 3.176162 0.000000 10 H 5.011784 2.668960 1.100028 3.536612 0.000000 11 H 5.353590 2.471138 1.091718 3.136134 1.742768 12 C 2.135541 2.713880 3.885819 3.093175 3.630145 13 C 3.270425 3.739165 4.302705 4.275946 3.801709 14 H 2.439981 2.546938 3.942420 2.607786 3.633561 15 H 4.134794 4.329965 4.698461 4.784610 3.979713 16 H 3.645176 4.330649 4.673491 4.998637 4.255106 11 12 13 14 15 11 H 0.000000 12 C 4.582795 0.000000 13 C 5.136880 1.311118 0.000000 14 H 4.413783 1.073776 2.063810 0.000000 15 H 5.448207 2.079049 1.068505 2.397957 0.000000 16 H 5.629910 2.086375 1.070795 3.031605 1.819651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662803 -1.214290 -0.394926 2 1 0 -0.982483 -0.844456 -1.348692 3 1 0 -0.934658 -2.253882 -0.288725 4 6 0 0.896054 -1.097601 -0.203582 5 1 0 1.420383 -1.315862 -1.114171 6 1 0 1.185936 -1.910573 0.471836 7 6 0 -1.301025 -0.361846 0.686284 8 6 0 -2.298598 1.296359 -0.416906 9 1 0 -1.279060 -0.875576 1.664258 10 1 0 -1.684515 2.156223 -0.110968 11 1 0 -3.123169 1.261531 0.297739 12 6 0 1.337541 0.219175 0.430301 13 6 0 1.994305 1.197997 -0.143807 14 1 0 1.030371 0.317355 1.454509 15 1 0 2.262185 2.080957 0.395010 16 1 0 2.312166 1.145523 -1.164989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2727128 2.2807926 1.7135876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 209.5214815220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.434836544 A.U. after 17 cycles Convg = 0.6360D-08 -V/T = 2.0023 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 -0.010613703 -0.003243851 0.001594168 2 1 0.000888347 -0.002076870 0.004834552 3 1 0.001685813 0.002227854 -0.003574657 4 6 -0.005558891 -0.010918913 -0.018526034 5 1 0.003953281 0.003410623 0.010801335 6 1 -0.004019292 -0.000549174 0.006033800 7 6 0.007925826 0.009365941 0.024765593 8 6 0.007207406 -0.003561521 -0.025165896 9 1 0.000906751 0.001163193 0.007377078 10 1 0.000382367 -0.004235917 -0.006774648 11 1 -0.006769004 0.002177769 0.001592568 12 6 0.002288996 0.011922193 -0.003988378 13 6 0.005952602 -0.001329898 -0.001788363 14 1 -0.003648988 -0.003870581 -0.000746428 15 1 -0.002647440 -0.001003983 0.002091775 16 1 0.002065926 0.000523135 0.001473537 ------------------------------------------------------------------- Cartesian Forces: Max 0.025165896 RMS 0.007571955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030095578 RMS 0.005675742 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.90D-02 DEPred=-3.66D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 8.05D-01 DXNew= 8.4853D-01 2.4164D+00 Trust test= 1.07D+00 RLast= 8.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00237 0.00237 0.00245 Eigenvalues --- 0.01469 0.03062 0.03086 0.03375 0.04657 Eigenvalues --- 0.04970 0.05481 0.05508 0.07011 0.07983 Eigenvalues --- 0.08296 0.10422 0.10968 0.12011 0.12438 Eigenvalues --- 0.14846 0.16000 0.16058 0.16219 0.20838 Eigenvalues --- 0.21877 0.22507 0.23101 0.28443 0.28535 Eigenvalues --- 0.29876 0.31698 0.31855 0.31967 0.32700 Eigenvalues --- 0.33817 0.33872 0.33875 0.33875 0.33966 Eigenvalues --- 0.34679 0.60834 RFO step: Lambda=-1.87904212D-02 EMin= 2.30601268D-03 Quartic linear search produced a step of 0.35883. Iteration 1 RMS(Cart)= 0.13483045 RMS(Int)= 0.02956929 Iteration 2 RMS(Cart)= 0.04148595 RMS(Int)= 0.00472800 Iteration 3 RMS(Cart)= 0.00430106 RMS(Int)= 0.00351917 Iteration 4 RMS(Cart)= 0.00000395 RMS(Int)= 0.00351917 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00351917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02531 0.00333 0.00226 0.00110 0.00336 2.02867 R2 2.04050 0.00452 -0.00612 0.01345 0.00733 2.04782 R3 2.97610 0.00165 0.01633 0.00223 0.01857 2.99467 R4 2.86778 -0.00941 -0.02235 -0.02815 -0.05050 2.81728 R5 2.02803 0.00631 0.00327 0.01196 0.01523 2.04326 R6 2.07108 -0.00577 -0.01460 -0.01598 -0.03059 2.04049 R7 2.88492 -0.00781 -0.03659 -0.00898 -0.04558 2.83935 R8 4.20939 -0.03010 -0.03833 -0.37419 -0.41252 3.79687 R9 2.08798 -0.00709 -0.00671 -0.01935 -0.02607 2.06192 R10 2.07875 0.00027 -0.00111 0.00207 0.00096 2.07971 R11 2.06305 0.00593 0.00569 0.01586 0.02155 2.08460 R12 2.47765 0.00338 -0.00774 0.00867 0.00092 2.47858 R13 2.02914 0.00381 0.00411 0.00544 0.00954 2.03869 R14 2.01918 0.00324 -0.00402 0.00809 0.00408 2.02326 R15 2.02351 0.00253 0.00149 0.00214 0.00364 2.02715 A1 1.92267 0.00179 0.00789 0.00835 0.01608 1.93875 A2 1.95821 -0.00322 0.00857 -0.03337 -0.02490 1.93332 A3 1.89099 -0.00050 -0.00725 0.01105 0.00395 1.89495 A4 1.88451 -0.00109 -0.00915 -0.00329 -0.01248 1.87203 A5 1.94427 -0.00163 0.00802 -0.00609 0.00185 1.94612 A6 1.86303 0.00465 -0.00816 0.02312 0.01500 1.87803 A7 1.94490 -0.00581 -0.00800 -0.04690 -0.06944 1.87546 A8 1.85638 0.00208 0.04127 -0.01398 0.02779 1.88418 A9 1.98297 0.00384 -0.03528 0.01254 -0.03178 1.95119 A10 1.81606 0.00435 0.00640 0.04121 0.05214 1.86821 A11 1.96756 -0.00247 -0.04004 -0.01648 -0.06858 1.89897 A12 1.88330 -0.00147 0.06565 0.02997 0.09796 1.98126 A13 1.82724 0.01037 0.02962 0.08144 0.11106 1.93830 A14 1.94022 -0.00257 0.04832 0.01881 0.06713 2.00735 A15 1.76619 -0.01693 -0.12875 -0.09804 -0.22886 1.53733 A16 1.56110 0.00576 0.02570 0.05909 0.07474 1.63584 A17 1.83850 -0.00220 -0.02531 -0.01641 -0.03830 1.80020 A18 2.22305 -0.00954 0.00113 -0.02839 -0.02792 2.19513 A19 1.97380 0.00795 -0.00652 0.03892 0.03174 2.00555 A20 2.08598 0.00161 0.00699 -0.01001 -0.00366 2.08232 A21 2.11963 0.00022 -0.00922 0.00757 -0.00179 2.11784 A22 2.12904 -0.00014 0.00267 -0.00525 -0.00271 2.12633 A23 2.03418 -0.00004 0.00662 -0.00165 0.00483 2.03901 A24 3.76746 0.00780 0.07794 0.10025 0.17819 3.94566 A25 3.33647 0.00087 0.03947 -0.03066 0.00881 3.34528 D1 -0.66681 0.00244 0.03463 0.00058 0.03250 -0.63431 D2 -2.63514 -0.00102 0.00891 -0.01762 -0.00873 -2.64387 D3 1.57879 -0.00277 -0.08052 -0.05254 -0.13064 1.44815 D4 1.45520 0.00191 0.04381 -0.01228 0.02894 1.48414 D5 -0.51312 -0.00156 0.01809 -0.03048 -0.01230 -0.52542 D6 -2.58238 -0.00331 -0.07134 -0.06540 -0.13420 -2.71658 D7 -2.73571 0.00195 0.04363 -0.00857 0.03255 -2.70316 D8 1.57915 -0.00151 0.01791 -0.02677 -0.00868 1.57047 D9 -0.49011 -0.00327 -0.07151 -0.06169 -0.13059 -0.62070 D10 -0.12442 0.00201 0.02643 0.03098 0.05736 -0.06706 D11 2.82230 0.00114 -0.01303 0.06164 0.04855 2.87085 D12 -2.24201 0.00113 0.01635 0.01712 0.03342 -2.20858 D13 0.70471 0.00026 -0.02312 0.04777 0.02462 0.72932 D14 1.98787 0.00054 0.02781 0.01053 0.03843 2.02630 D15 -1.34860 -0.00033 -0.01166 0.04118 0.02962 -1.31898 D16 -1.92825 0.00309 0.04601 0.01299 0.05481 -1.87344 D17 1.18444 0.00421 0.07431 0.03437 0.10460 1.28903 D18 0.30572 -0.00385 -0.06012 -0.05615 -0.11064 0.19508 D19 -2.86478 -0.00273 -0.03182 -0.03476 -0.06085 -2.92563 D20 2.30120 -0.00080 -0.02950 0.00303 -0.02807 2.27314 D21 -0.86929 0.00032 -0.00121 0.02442 0.02172 -0.84757 D22 -1.95221 0.00132 -0.02405 0.12447 0.09720 -1.85502 D23 2.48912 0.00316 0.00359 0.13364 0.14046 2.62958 D24 -1.61485 -0.00084 0.02607 -0.03130 -0.01495 -1.62980 D25 -3.13437 -0.00055 0.02836 -0.01511 0.01316 -3.12121 D26 -0.02134 0.00109 0.03110 0.01390 0.04491 0.02357 D27 0.03777 -0.00181 -0.00079 -0.03840 -0.03911 -0.00134 D28 -3.13237 -0.00017 0.00194 -0.00939 -0.00737 -3.13974 Item Value Threshold Converged? Maximum Force 0.030096 0.000450 NO RMS Force 0.005676 0.000300 NO Maximum Displacement 0.724180 0.001800 NO RMS Displacement 0.156156 0.001200 NO Predicted change in Energy=-1.719670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255645 -0.490965 -0.008951 2 1 0 -1.781384 -0.137135 0.886781 3 1 0 -1.902572 0.052225 -0.877631 4 6 0 -1.931289 -2.023462 -0.248857 5 1 0 -0.912967 -2.193610 0.072343 6 1 0 -1.962634 -2.207825 -1.312320 7 6 0 -3.732094 -0.362582 0.152979 8 6 0 -4.202427 0.288325 1.994735 9 1 0 -4.305928 -0.437787 -0.772009 10 1 0 -4.542812 -0.731878 2.228194 11 1 0 -5.125806 0.790345 1.659732 12 6 0 -2.844239 -2.917328 0.541768 13 6 0 -2.507893 -3.611145 1.602805 14 1 0 -3.852658 -2.984923 0.164427 15 1 0 -3.213982 -4.242051 2.102519 16 1 0 -1.517495 -3.572997 2.013149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073524 0.000000 3 H 1.083661 1.778677 0.000000 4 C 1.584710 2.206892 2.169022 0.000000 5 H 2.169883 2.376247 2.631643 1.081249 0.000000 6 H 2.175370 3.025996 2.302258 1.079780 1.737611 7 C 1.490840 2.096320 2.140414 2.482517 3.362535 8 C 2.900347 2.696299 3.687216 3.941590 4.547103 9 H 2.188321 3.035671 2.455074 2.902923 3.912548 10 H 3.208425 3.127074 4.151124 3.824137 4.467676 11 H 3.558663 3.555675 4.168005 4.665314 5.401093 12 C 2.556750 2.996358 3.423401 1.502518 2.115169 13 C 3.520924 3.620670 4.465340 2.506365 2.625930 14 H 2.966536 3.594700 3.756726 2.187892 3.045725 15 H 4.409916 4.514497 5.389053 3.477989 3.689498 16 H 3.759344 3.625395 4.652647 2.772896 2.456601 6 7 8 9 10 6 H 0.000000 7 C 2.946695 0.000000 8 C 4.709995 2.009219 0.000000 9 H 2.985967 1.091120 2.862311 0.000000 10 H 4.622875 2.258354 1.100536 3.023875 0.000000 11 H 5.275203 2.354141 1.103122 2.844973 1.726324 12 C 2.172156 2.732429 3.772532 3.163964 3.241200 13 C 3.280940 3.762157 4.269768 4.352341 3.580808 14 H 2.521280 2.625136 3.766500 2.751412 3.132357 15 H 4.167142 4.372576 4.638205 4.891592 3.755382 16 H 3.622235 4.321046 4.703085 5.036070 4.155809 11 12 13 14 15 11 H 0.000000 12 C 4.494689 0.000000 13 C 5.121506 1.311606 0.000000 14 H 4.255525 1.078826 2.066272 0.000000 15 H 5.401494 2.080275 1.070662 2.396764 0.000000 16 H 5.673056 2.086891 1.072719 3.035884 1.825839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645948 -1.166242 -0.424945 2 1 0 -0.804079 -0.785626 -1.416197 3 1 0 -0.960140 -2.200633 -0.349851 4 6 0 0.890554 -1.112485 -0.040785 5 1 0 1.456339 -1.337697 -0.934243 6 1 0 1.085082 -1.905890 0.665325 7 6 0 -1.382370 -0.300016 0.539390 8 6 0 -2.238670 1.257495 -0.397556 9 1 0 -1.517727 -0.728150 1.533837 10 1 0 -1.461816 1.901409 0.041820 11 1 0 -3.066064 1.331722 0.328247 12 6 0 1.293658 0.246271 0.458064 13 6 0 2.024039 1.117536 -0.195963 14 1 0 0.950152 0.485606 1.452342 15 1 0 2.285101 2.061604 0.236357 16 1 0 2.385574 0.922301 -1.186873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6241808 2.3216616 1.7612401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 212.6006280250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.456999902 A.U. after 17 cycles Convg = 0.5129D-08 -V/T = 2.0022 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 -0.004771502 -0.012533570 -0.003189975 2 1 0.000417275 -0.000606158 0.001948820 3 1 -0.000037105 0.003335669 -0.000487543 4 6 0.011073830 0.007455640 0.006003970 5 1 0.002103772 0.002082696 -0.000574985 6 1 -0.006264154 -0.005388479 -0.001111779 7 6 0.000159243 0.034947453 0.043821432 8 6 0.004484780 -0.018670477 -0.061656387 9 1 0.001105589 -0.000921611 0.001420813 10 1 0.000941336 -0.002155264 0.014659425 11 1 -0.003440264 -0.000402614 0.003874447 12 6 -0.008170345 -0.004691699 -0.009499504 13 6 0.002451038 -0.000070292 0.001105482 14 1 -0.000494354 -0.001605296 0.001359868 15 1 -0.000745199 0.000118941 0.002016281 16 1 0.001186061 -0.000894940 0.000309637 ------------------------------------------------------------------- Cartesian Forces: Max 0.061656387 RMS 0.013117947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046870391 RMS 0.007419911 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.22D-02 DEPred=-1.72D-02 R= 1.29D+00 SS= 1.41D+00 RLast= 6.65D-01 DXNew= 1.4270D+00 1.9943D+00 Trust test= 1.29D+00 RLast= 6.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00237 0.00237 0.00241 0.00252 Eigenvalues --- 0.01041 0.01464 0.03074 0.03114 0.04639 Eigenvalues --- 0.04766 0.05544 0.05767 0.07569 0.07831 Eigenvalues --- 0.08338 0.09821 0.10899 0.12230 0.14466 Eigenvalues --- 0.15998 0.16016 0.16170 0.19770 0.20956 Eigenvalues --- 0.21912 0.22405 0.27022 0.28339 0.29030 Eigenvalues --- 0.31093 0.31687 0.31855 0.32130 0.33312 Eigenvalues --- 0.33754 0.33824 0.33875 0.33876 0.34044 Eigenvalues --- 0.51454 0.60875 RFO step: Lambda=-3.31789290D-02 EMin= 1.19530841D-03 Quartic linear search produced a step of 1.03865. Iteration 1 RMS(Cart)= 0.18051373 RMS(Int)= 0.09211304 Iteration 2 RMS(Cart)= 0.04749353 RMS(Int)= 0.06652490 Iteration 3 RMS(Cart)= 0.03510338 RMS(Int)= 0.04235767 Iteration 4 RMS(Cart)= 0.03477390 RMS(Int)= 0.01838688 Iteration 5 RMS(Cart)= 0.02562695 RMS(Int)= 0.00413234 Iteration 6 RMS(Cart)= 0.00013086 RMS(Int)= 0.00413142 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00413142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 0.00161 0.00349 0.00796 0.01145 2.04011 R2 2.04782 0.00205 0.00761 0.00966 0.01727 2.06509 R3 2.99467 0.00319 0.01928 0.01649 0.03578 3.03044 R4 2.81728 -0.00189 -0.05245 -0.03049 -0.08294 2.73434 R5 2.04326 0.00148 0.01582 0.01311 0.02893 2.07220 R6 2.04049 0.00220 -0.03177 -0.00949 -0.04126 1.99923 R7 2.83935 0.00528 -0.04734 -0.01168 -0.05902 2.78033 R8 3.79687 -0.04687 -0.42846 -0.48290 -0.91136 2.88551 R9 2.06192 -0.00172 -0.02707 -0.01793 -0.04500 2.01692 R10 2.07971 0.00482 0.00100 0.01130 0.01230 2.09201 R11 2.08460 0.00152 0.02238 0.01489 0.03727 2.12187 R12 2.47858 0.00397 0.00096 0.00591 0.00687 2.48545 R13 2.03869 0.00009 0.00991 0.00631 0.01622 2.05490 R14 2.02326 0.00136 0.00423 0.00638 0.01061 2.03387 R15 2.02715 0.00118 0.00378 0.00618 0.00996 2.03711 A1 1.93875 0.00081 0.01670 0.00446 0.02048 1.95923 A2 1.93332 -0.00227 -0.02586 -0.01051 -0.03673 1.89659 A3 1.89495 -0.00111 0.00410 0.00031 0.00502 1.89997 A4 1.87203 -0.00055 -0.01296 -0.00609 -0.01914 1.85289 A5 1.94612 -0.00413 0.00192 -0.02158 -0.01933 1.92679 A6 1.87803 0.00742 0.01558 0.03405 0.04998 1.92801 A7 1.87546 -0.00404 -0.07213 -0.03474 -0.11910 1.75636 A8 1.88418 0.00156 0.02887 0.01838 0.04403 1.92821 A9 1.95119 0.00747 -0.03301 0.02325 -0.01907 1.93212 A10 1.86821 0.00211 0.05416 0.01358 0.07457 1.94277 A11 1.89897 0.00057 -0.07124 -0.01798 -0.10253 1.79644 A12 1.98126 -0.00779 0.10175 -0.00480 0.09572 2.07698 A13 1.93830 0.01335 0.11535 0.09258 0.20793 2.14624 A14 2.00735 -0.00701 0.06973 0.01441 0.08413 2.09149 A15 1.53733 0.02485 -0.23770 0.02426 -0.21332 1.32401 A16 1.63584 0.00132 0.07763 0.05318 0.12069 1.75653 A17 1.80020 0.00188 -0.03978 0.00503 -0.02282 1.77738 A18 2.19513 -0.00545 -0.02900 -0.03611 -0.06596 2.12917 A19 2.00555 0.00492 0.03297 0.03353 0.06557 2.07112 A20 2.08232 0.00054 -0.00380 0.00248 -0.00210 2.08022 A21 2.11784 0.00073 -0.00186 0.00202 -0.00014 2.11770 A22 2.12633 0.00012 -0.00282 -0.00051 -0.00363 2.12270 A23 2.03901 -0.00085 0.00502 -0.00152 0.00319 2.04221 A24 3.94566 0.00634 0.18508 0.10699 0.29207 4.23772 A25 3.34528 0.00052 0.00915 0.06274 0.07189 3.41717 D1 -0.63431 -0.00046 0.03376 0.01576 0.04459 -0.58972 D2 -2.64387 -0.00166 -0.00907 0.00834 -0.00012 -2.64399 D3 1.44815 0.00204 -0.13569 -0.01473 -0.14735 1.30080 D4 1.48414 -0.00117 0.03006 0.01111 0.03692 1.52106 D5 -0.52542 -0.00236 -0.01277 0.00369 -0.00779 -0.53321 D6 -2.71658 0.00134 -0.13939 -0.01938 -0.15502 -2.87160 D7 -2.70316 -0.00232 0.03381 0.00077 0.03023 -2.67293 D8 1.57047 -0.00351 -0.00902 -0.00665 -0.01449 1.55598 D9 -0.62070 0.00019 -0.13564 -0.02972 -0.16172 -0.78242 D10 -0.06706 0.00021 0.05958 0.02997 0.08936 0.02230 D11 2.87085 -0.00031 0.05043 -0.03277 0.01747 2.88831 D12 -2.20858 0.00264 0.03472 0.03823 0.07291 -2.13568 D13 0.72932 0.00212 0.02557 -0.02451 0.00102 0.73034 D14 2.02630 0.00112 0.03991 0.03702 0.07717 2.10347 D15 -1.31898 0.00060 0.03076 -0.02572 0.00528 -1.31370 D16 -1.87344 0.00099 0.05693 0.02404 0.07789 -1.79555 D17 1.28903 0.00043 0.10864 0.02942 0.13613 1.42516 D18 0.19508 0.00089 -0.11492 -0.01631 -0.12653 0.06855 D19 -2.92563 0.00033 -0.06320 -0.01093 -0.06829 -2.99392 D20 2.27314 -0.00098 -0.02915 -0.01457 -0.04706 2.22607 D21 -0.84757 -0.00154 0.02256 -0.00920 0.01117 -0.83640 D22 -1.85502 0.01079 0.10095 0.12069 0.21183 -1.64319 D23 2.62958 0.00746 0.14588 0.11524 0.27093 2.90051 D24 -1.62980 -0.00708 -0.01553 -0.06015 -0.08325 -1.71305 D25 -3.12121 -0.00158 0.01367 0.00243 0.01522 -3.10599 D26 0.02357 -0.00102 0.04664 0.00406 0.04981 0.07338 D27 -0.00134 -0.00096 -0.04063 -0.00285 -0.04259 -0.04393 D28 -3.13974 -0.00040 -0.00765 -0.00122 -0.00799 3.13545 Item Value Threshold Converged? Maximum Force 0.046870 0.000450 NO RMS Force 0.007420 0.000300 NO Maximum Displacement 0.926188 0.001800 NO RMS Displacement 0.248732 0.001200 NO Predicted change in Energy=-4.126711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270120 -0.519500 0.136400 2 1 0 -1.728941 -0.339586 1.053053 3 1 0 -1.873540 0.062251 -0.699363 4 6 0 -2.094220 -2.060946 -0.269395 5 1 0 -1.075256 -2.249551 0.089191 6 1 0 -2.160233 -2.177259 -1.318855 7 6 0 -3.667147 -0.208599 0.349286 8 6 0 -4.208650 0.316463 1.676936 9 1 0 -4.320261 -0.099085 -0.487728 10 1 0 -4.358097 -0.778742 1.738077 11 1 0 -5.226147 0.670439 1.360420 12 6 0 -2.912956 -2.923517 0.596822 13 6 0 -2.388970 -3.621049 1.581073 14 1 0 -3.969415 -3.040801 0.367493 15 1 0 -2.992542 -4.273699 2.187802 16 1 0 -1.345329 -3.539610 1.838453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079582 0.000000 3 H 1.092799 1.803703 0.000000 4 C 1.603642 2.201223 2.177507 0.000000 5 H 2.103095 2.237030 2.569728 1.096560 0.000000 6 H 2.208622 3.031338 2.341233 1.057948 1.779044 7 C 1.446950 2.066178 2.095244 2.507600 3.309235 8 C 2.613424 2.639809 3.341281 3.729758 4.350118 9 H 2.183887 3.024366 2.461150 2.975203 3.935404 10 H 2.644281 2.752196 3.580699 3.286203 3.957165 11 H 3.413543 3.653092 3.981529 4.463825 5.231851 12 C 2.530716 2.878670 3.416912 1.471288 2.022143 13 C 3.423567 3.388575 4.362654 2.438243 2.415070 14 H 3.049257 3.575791 3.893559 2.209548 3.013252 15 H 4.338682 4.285043 5.328072 3.426525 3.489604 16 H 3.587936 3.317253 4.437670 2.681474 2.190230 6 7 8 9 10 6 H 0.000000 7 C 2.988161 0.000000 8 C 4.403343 1.526948 0.000000 9 H 3.110515 1.067307 2.207013 0.000000 10 H 4.016378 1.652639 1.107044 2.327568 0.000000 11 H 4.968675 2.055622 1.122845 2.197373 1.730971 12 C 2.189363 2.828579 3.652799 3.336791 2.826828 13 C 3.247527 3.846538 4.338713 4.518192 3.461332 14 H 2.619659 2.848344 3.611522 3.083535 2.673290 15 H 4.169466 4.512236 4.775929 5.133099 3.779116 16 H 3.533930 4.324823 4.805622 5.108674 4.087694 11 12 13 14 15 11 H 0.000000 12 C 4.341711 0.000000 13 C 5.149284 1.315242 0.000000 14 H 4.042100 1.087407 2.075397 0.000000 15 H 5.487992 2.088192 1.076278 2.405794 0.000000 16 H 5.745762 2.092528 1.077990 3.049322 1.836911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667028 -1.031376 -0.436531 2 1 0 -0.594769 -0.691491 -1.458663 3 1 0 -1.059615 -2.048740 -0.365441 4 6 0 0.806430 -1.076345 0.194791 5 1 0 1.395250 -1.359869 -0.685747 6 1 0 0.863275 -1.815422 0.949634 7 6 0 -1.506627 -0.114015 0.303190 8 6 0 -2.175048 1.100725 -0.336490 9 1 0 -1.887075 -0.396006 1.259686 10 1 0 -1.230313 1.500022 0.080146 11 1 0 -2.913832 1.375884 0.463052 12 6 0 1.287852 0.282433 0.489145 13 6 0 2.158485 0.895701 -0.282712 14 1 0 0.967080 0.761144 1.411313 15 1 0 2.528039 1.876964 -0.039962 16 1 0 2.507579 0.454774 -1.202374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7174225 2.2715082 1.8362194 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 219.3913848821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.515267819 A.U. after 16 cycles Convg = 0.6516D-08 -V/T = 2.0013 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 0.007608416 -0.042960407 -0.007724009 2 1 0.002100064 0.001523414 -0.002768947 3 1 -0.003252565 0.003613051 0.008761709 4 6 0.040848845 0.033888502 0.037011379 5 1 -0.000903614 -0.001776994 -0.020362608 6 1 -0.007367119 -0.008089093 -0.014642993 7 6 -0.039151831 0.092946405 0.053919303 8 6 -0.004576489 -0.019487270 -0.104832777 9 1 0.003415133 -0.001217796 -0.016383504 10 1 0.009276310 -0.033642764 0.048580679 11 1 0.011632150 0.000130461 0.014856896 12 6 -0.022015285 -0.025754710 -0.005597075 13 6 -0.004846631 -0.000796216 0.007954649 14 1 0.007069151 0.002317015 0.002273639 15 1 0.002532846 0.002192707 0.000261260 16 1 -0.002369380 -0.002886305 -0.001307600 ------------------------------------------------------------------- Cartesian Forces: Max 0.104832777 RMS 0.027785311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077364018 RMS 0.016299783 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.83D-02 DEPred=-4.13D-02 R= 1.41D+00 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 2.4000D+00 3.5236D+00 Trust test= 1.41D+00 RLast= 1.17D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00237 0.00237 0.00240 0.00253 Eigenvalues --- 0.01273 0.01426 0.03078 0.03111 0.04177 Eigenvalues --- 0.04409 0.05585 0.06440 0.06892 0.08229 Eigenvalues --- 0.08641 0.09395 0.12406 0.13385 0.14008 Eigenvalues --- 0.15912 0.16001 0.16165 0.18185 0.20494 Eigenvalues --- 0.22270 0.22585 0.25655 0.28518 0.29132 Eigenvalues --- 0.30753 0.31666 0.31856 0.32135 0.33140 Eigenvalues --- 0.33804 0.33847 0.33875 0.33955 0.34628 Eigenvalues --- 0.60660 1.05201 RFO step: Lambda=-3.28238880D-02 EMin= 5.72338841D-04 Quartic linear search produced a step of 0.23321. Iteration 1 RMS(Cart)= 0.10138494 RMS(Int)= 0.05100458 Iteration 2 RMS(Cart)= 0.03521562 RMS(Int)= 0.02666558 Iteration 3 RMS(Cart)= 0.03493967 RMS(Int)= 0.00248486 Iteration 4 RMS(Cart)= 0.00344311 RMS(Int)= 0.00055126 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00055126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04011 -0.00104 0.00267 0.01434 0.01701 2.05713 R2 2.06509 -0.00596 0.00403 0.01529 0.01931 2.08440 R3 3.03044 0.00088 0.00834 0.01014 0.01848 3.04892 R4 2.73434 0.02649 -0.01934 -0.01772 -0.03707 2.69727 R5 2.07220 -0.00719 0.00675 0.02041 0.02715 2.09935 R6 1.99923 0.01587 -0.00962 -0.00634 -0.01596 1.98327 R7 2.78033 0.02765 -0.01376 -0.00231 -0.01608 2.76425 R8 2.88551 -0.06001 -0.21254 -0.39550 -0.60804 2.27748 R9 2.01692 0.01063 -0.01049 -0.02053 -0.03102 1.98589 R10 2.09201 0.03471 0.00287 0.03372 0.03659 2.12860 R11 2.12187 -0.01469 0.00869 0.01239 0.02108 2.14295 R12 2.48545 0.00409 0.00160 0.01240 0.01400 2.49945 R13 2.05490 -0.00760 0.00378 0.00839 0.01217 2.06707 R14 2.03387 -0.00260 0.00247 0.01201 0.01448 2.04835 R15 2.03711 -0.00282 0.00232 0.00899 0.01132 2.04842 A1 1.95923 -0.00044 0.00478 0.00210 0.00637 1.96559 A2 1.89659 -0.00425 -0.00857 -0.02386 -0.03284 1.86375 A3 1.89997 -0.00224 0.00117 -0.00109 0.00044 1.90041 A4 1.85289 -0.00034 -0.00446 -0.00184 -0.00596 1.84693 A5 1.92679 -0.01034 -0.00451 -0.03104 -0.03558 1.89121 A6 1.92801 0.01833 0.01166 0.05755 0.06944 1.99745 A7 1.75636 0.00515 -0.02777 -0.02302 -0.05169 1.70467 A8 1.92821 -0.00075 0.01027 0.00750 0.01731 1.94552 A9 1.93212 0.00845 -0.00445 0.04295 0.03739 1.96951 A10 1.94277 -0.00461 0.01739 0.02433 0.04274 1.98551 A11 1.79644 0.00724 -0.02391 0.00592 -0.01896 1.77748 A12 2.07698 -0.01233 0.02232 -0.05290 -0.03143 2.04555 A13 2.14624 -0.00182 0.04849 0.05326 0.10175 2.24799 A14 2.09149 -0.01218 0.01962 -0.05335 -0.03373 2.05776 A15 1.32401 0.07736 -0.04975 0.07329 0.02324 1.34725 A16 1.75653 0.00567 0.02815 0.03911 0.06507 1.82160 A17 1.77738 0.02147 -0.00532 0.06109 0.05687 1.83425 A18 2.12917 0.01024 -0.01538 -0.04602 -0.06152 2.06765 A19 2.07112 -0.00535 0.01529 0.04430 0.05945 2.13057 A20 2.08022 -0.00469 -0.00049 0.00235 0.00176 2.08199 A21 2.11770 0.00136 -0.00003 0.00516 0.00507 2.12277 A22 2.12270 0.00064 -0.00085 -0.00026 -0.00116 2.12154 A23 2.04221 -0.00197 0.00074 -0.00504 -0.00436 2.03785 A24 4.23772 -0.01400 0.06811 -0.00009 0.06803 4.30575 A25 3.41717 0.00227 0.01677 0.00195 0.01872 3.43589 D1 -0.58972 -0.00348 0.01040 0.01706 0.02669 -0.56303 D2 -2.64399 -0.00059 -0.00003 -0.00183 -0.00175 -2.64575 D3 1.30080 0.00970 -0.03437 0.02695 -0.00774 1.29305 D4 1.52106 -0.00648 0.00861 0.00561 0.01380 1.53487 D5 -0.53321 -0.00359 -0.00182 -0.01327 -0.01464 -0.54785 D6 -2.87160 0.00670 -0.03615 0.01550 -0.02063 -2.89223 D7 -2.67293 -0.00907 0.00705 -0.00125 0.00568 -2.66725 D8 1.55598 -0.00618 -0.00338 -0.02013 -0.02276 1.53321 D9 -0.78242 0.00411 -0.03772 0.00864 -0.02876 -0.81117 D10 0.02230 -0.00149 0.02084 -0.00826 0.01235 0.03465 D11 2.88831 -0.00376 0.00407 -0.01022 -0.00637 2.88194 D12 -2.13568 0.00737 0.01700 0.01025 0.02692 -2.10876 D13 0.73034 0.00511 0.00024 0.00830 0.00820 0.73854 D14 2.10347 0.00293 0.01800 -0.00360 0.01496 2.11842 D15 -1.31370 0.00066 0.00123 -0.00555 -0.00376 -1.31747 D16 -1.79555 -0.00393 0.01816 0.01240 0.03002 -1.76553 D17 1.42516 -0.00669 0.03175 0.00289 0.03440 1.45956 D18 0.06855 0.00822 -0.02951 0.00443 -0.02471 0.04384 D19 -2.99392 0.00546 -0.01593 -0.00508 -0.02033 -3.01425 D20 2.22607 0.00015 -0.01098 0.00712 -0.00414 2.22193 D21 -0.83640 -0.00260 0.00261 -0.00239 0.00024 -0.83615 D22 -1.64319 0.04687 0.04940 0.08519 0.13388 -1.50931 D23 2.90051 0.01434 0.06319 0.01947 0.08337 2.98389 D24 -1.71305 -0.01469 -0.01942 -0.04007 -0.06144 -1.77450 D25 -3.10599 -0.00252 0.00355 -0.01519 -0.01189 -3.11788 D26 0.07338 -0.00354 0.01162 -0.01079 0.00058 0.07396 D27 -0.04393 0.00022 -0.00993 -0.00381 -0.01349 -0.05742 D28 3.13545 -0.00079 -0.00186 0.00059 -0.00103 3.13442 Item Value Threshold Converged? Maximum Force 0.077364 0.000450 NO RMS Force 0.016300 0.000300 NO Maximum Displacement 0.404516 0.001800 NO RMS Displacement 0.128849 0.001200 NO Predicted change in Energy=-3.583778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330125 -0.522022 0.215875 2 1 0 -1.755564 -0.401038 1.132532 3 1 0 -1.926759 0.074682 -0.619523 4 6 0 -2.175665 -2.064710 -0.230648 5 1 0 -1.145984 -2.227790 0.153182 6 1 0 -2.261429 -2.173942 -1.270920 7 6 0 -3.674993 -0.108309 0.455582 8 6 0 -4.157728 0.344246 1.462875 9 1 0 -4.292922 0.062077 -0.377186 10 1 0 -4.249918 -0.767422 1.619369 11 1 0 -5.193038 0.685316 1.150212 12 6 0 -2.955434 -2.978361 0.604173 13 6 0 -2.328162 -3.661375 1.547268 14 1 0 -4.017097 -3.168610 0.422031 15 1 0 -2.851655 -4.368316 2.180605 16 1 0 -1.275353 -3.507216 1.754236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088586 0.000000 3 H 1.103018 1.823545 0.000000 4 C 1.613421 2.191472 2.188648 0.000000 5 H 2.077442 2.160494 2.551089 1.110928 0.000000 6 H 2.223537 3.029137 2.364875 1.049502 1.809747 7 C 1.427335 2.056249 2.060499 2.558594 3.313537 8 C 2.376039 2.536723 3.063702 3.549601 4.171482 9 H 2.132009 2.988630 2.378574 3.004576 3.927848 10 H 2.390737 2.567694 3.334494 3.067255 3.730521 11 H 3.244522 3.605095 3.764760 4.309752 5.085165 12 C 2.564251 2.891616 3.446255 1.462780 2.010189 13 C 3.410007 3.336116 4.337537 2.394489 2.322969 14 H 3.145283 3.644009 3.996660 2.243983 3.033268 15 H 4.350418 4.247253 5.332577 3.402602 3.406114 16 H 3.520012 3.203975 4.346154 2.613647 2.053544 6 7 8 9 10 6 H 0.000000 7 C 3.040693 0.000000 8 C 4.172632 1.205189 0.000000 9 H 3.150477 1.050890 1.866473 0.000000 10 H 3.779704 1.455806 1.126408 2.162441 0.000000 11 H 4.757265 1.848463 1.134000 1.879250 1.794445 12 C 2.155159 2.962607 3.636288 3.463553 2.755823 13 C 3.187334 3.953481 4.404479 4.629028 3.474667 14 H 2.633975 3.079546 3.666509 3.339486 2.693237 15 H 4.132393 4.669181 4.942590 5.314877 3.903404 16 H 3.449860 4.358594 4.819412 5.136977 4.046319 11 12 13 14 15 11 H 0.000000 12 C 4.327535 0.000000 13 C 5.221005 1.322652 0.000000 14 H 4.094610 1.093846 2.088416 0.000000 15 H 5.664184 2.104254 1.083940 2.426960 0.000000 16 H 5.769786 2.103570 1.083977 3.067016 1.846080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715747 -0.930989 -0.407726 2 1 0 -0.561777 -0.652074 -1.448648 3 1 0 -1.158602 -1.935298 -0.298669 4 6 0 0.744797 -1.018067 0.272242 5 1 0 1.305399 -1.359964 -0.623857 6 1 0 0.758416 -1.703777 1.066642 7 6 0 -1.594351 0.016079 0.199236 8 6 0 -2.142116 0.966248 -0.300376 9 1 0 -2.029571 -0.237618 1.121510 10 1 0 -1.141422 1.385544 0.002275 11 1 0 -2.865583 1.324821 0.495850 12 6 0 1.338083 0.296991 0.513812 13 6 0 2.256393 0.738856 -0.329318 14 1 0 1.102537 0.885582 1.405204 15 1 0 2.745005 1.695929 -0.187206 16 1 0 2.523249 0.182152 -1.220316 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6746686 2.1828033 1.8567154 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.3181627899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.477441188 A.U. after 15 cycles Convg = 0.3693D-08 -V/T = 1.9974 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 0.031430466 -0.049696142 -0.014091968 2 1 0.000891610 0.003081800 -0.007409913 3 1 -0.001534537 -0.001599443 0.015793435 4 6 0.042970227 0.044411704 0.041506113 5 1 -0.008146946 -0.003194962 -0.030278822 6 1 -0.003105401 -0.005617425 -0.022264391 7 6 0.078789020 -0.019614029 -0.244139070 8 6 -0.156806237 0.076951066 0.197206136 9 1 0.008810243 -0.003862780 -0.048690520 10 1 0.008729799 -0.013988342 0.060412371 11 1 0.016748752 0.001787827 0.034358945 12 6 -0.015785096 -0.030983127 0.010531264 13 6 -0.012946532 -0.004411237 0.012005413 14 1 0.012067562 0.005819016 0.000672978 15 1 0.004894002 0.005014814 -0.003397112 16 1 -0.007006933 -0.004098740 -0.002214857 ------------------------------------------------------------------- Cartesian Forces: Max 0.244139070 RMS 0.057091947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.320951177 RMS 0.044006638 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.78D-02 DEPred=-3.58D-02 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.78D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.00245 0.00254 Eigenvalues --- 0.01365 0.03078 0.03104 0.03584 0.04007 Eigenvalues --- 0.05323 0.05504 0.06251 0.06949 0.08109 Eigenvalues --- 0.09191 0.09495 0.12744 0.13225 0.15674 Eigenvalues --- 0.15999 0.16161 0.16233 0.20243 0.22239 Eigenvalues --- 0.22639 0.23941 0.28458 0.29066 0.30261 Eigenvalues --- 0.31659 0.31856 0.32092 0.33004 0.33801 Eigenvalues --- 0.33839 0.33866 0.33952 0.34623 0.45472 Eigenvalues --- 0.60709 0.64870 RFO step: Lambda=-9.31558443D-02 EMin= 1.22835823D-03 Quartic linear search produced a step of -0.59852. Iteration 1 RMS(Cart)= 0.14202820 RMS(Int)= 0.03812137 Iteration 2 RMS(Cart)= 0.07927041 RMS(Int)= 0.00893596 Iteration 3 RMS(Cart)= 0.00751360 RMS(Int)= 0.00501285 Iteration 4 RMS(Cart)= 0.00004334 RMS(Int)= 0.00501274 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00501274 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00501274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 -0.00543 -0.01018 0.02905 0.01887 2.07600 R2 2.08440 -0.01339 -0.01156 0.02444 0.01288 2.09728 R3 3.04892 -0.00721 -0.01106 0.00689 -0.00417 3.04475 R4 2.69727 0.05302 0.02218 0.02592 0.04811 2.74538 R5 2.09935 -0.01754 -0.01625 0.02614 0.00989 2.10924 R6 1.98327 0.02291 0.00955 0.02369 0.03324 2.01651 R7 2.76425 0.03795 0.00962 0.05468 0.06430 2.82855 R8 2.27748 0.32095 0.36392 -0.00237 0.36155 2.63903 R9 1.98589 0.03278 0.01857 -0.00599 0.01257 1.99847 R10 2.12860 0.02148 -0.02190 0.07081 0.04891 2.17751 R11 2.14295 -0.02423 -0.01262 0.00267 -0.00994 2.13300 R12 2.49945 -0.00078 -0.00838 0.02900 0.02062 2.52007 R13 2.06707 -0.01284 -0.00728 0.00650 -0.00078 2.06628 R14 2.04835 -0.00762 -0.00867 0.02089 0.01222 2.06057 R15 2.04842 -0.00781 -0.00677 0.01511 0.00834 2.05676 A1 1.96559 -0.00399 -0.00381 -0.00598 -0.00999 1.95560 A2 1.86375 0.00075 0.01965 -0.03577 -0.01616 1.84759 A3 1.90041 0.00083 -0.00027 -0.00494 -0.00583 1.89458 A4 1.84693 0.00231 0.00357 0.00681 0.01079 1.85772 A5 1.89121 -0.00347 0.02130 -0.06645 -0.04572 1.84548 A6 1.99745 0.00354 -0.04156 0.10920 0.06744 2.06489 A7 1.70467 0.01186 0.03094 -0.02058 0.00529 1.70996 A8 1.94552 0.00058 -0.01036 0.03262 0.02414 1.96966 A9 1.96951 -0.00484 -0.02238 0.11857 0.09515 2.06466 A10 1.98551 -0.00990 -0.02558 0.02951 0.00434 1.98985 A11 1.77748 0.00986 0.01135 0.05159 0.05898 1.83646 A12 2.04555 -0.00449 0.01881 -0.17919 -0.15905 1.88650 A13 2.24799 -0.02078 -0.06090 0.05833 -0.00257 2.24542 A14 2.05776 -0.02661 0.02019 -0.17086 -0.15067 1.90708 A15 1.34725 0.09587 -0.01391 0.41712 0.39115 1.73840 A16 1.82160 0.01997 -0.03895 0.07728 0.01158 1.83319 A17 1.83425 0.02282 -0.03404 0.12073 0.07295 1.90720 A18 2.06765 0.02926 0.03682 -0.06812 -0.03140 2.03625 A19 2.13057 -0.01797 -0.03558 0.06810 0.03243 2.16299 A20 2.08199 -0.01103 -0.00106 0.00183 0.00065 2.08264 A21 2.12277 0.00108 -0.00304 0.01256 0.00953 2.13230 A22 2.12154 0.00107 0.00069 0.00356 0.00426 2.12580 A23 2.03785 -0.00206 0.00261 -0.01649 -0.01387 2.02399 A24 4.30575 -0.04740 -0.04071 -0.11253 -0.15325 4.15250 A25 3.43589 0.00192 -0.01120 0.01058 -0.00062 3.43527 D1 -0.56303 -0.00520 -0.01598 -0.01005 -0.02638 -0.58941 D2 -2.64575 -0.00040 0.00105 -0.04504 -0.04373 -2.68948 D3 1.29305 0.01021 0.00463 0.06900 0.07435 1.36741 D4 1.53487 -0.00827 -0.00826 -0.03149 -0.04060 1.49427 D5 -0.54785 -0.00346 0.00876 -0.06648 -0.05795 -0.60580 D6 -2.89223 0.00714 0.01235 0.04756 0.06013 -2.83210 D7 -2.66725 -0.00896 -0.00340 -0.04613 -0.05002 -2.71727 D8 1.53321 -0.00416 0.01362 -0.08113 -0.06737 1.46584 D9 -0.81117 0.00644 0.01721 0.03292 0.05071 -0.76046 D10 0.03465 -0.00081 -0.00739 0.00203 -0.00510 0.02955 D11 2.88194 -0.00272 0.00381 -0.00855 -0.00448 2.87746 D12 -2.10876 0.00572 -0.01611 0.05364 0.03702 -2.07173 D13 0.73854 0.00381 -0.00491 0.04305 0.03764 0.77618 D14 2.11842 0.00303 -0.00895 0.02370 0.01499 2.13341 D15 -1.31747 0.00112 0.00225 0.01312 0.01561 -1.30186 D16 -1.76553 -0.00678 -0.01797 0.00094 -0.01924 -1.78477 D17 1.45956 -0.00993 -0.02059 -0.02428 -0.04735 1.41222 D18 0.04384 0.00987 0.01479 0.04039 0.05713 0.10096 D19 -3.01425 0.00672 0.01217 0.01518 0.02902 -2.98523 D20 2.22193 0.00205 0.00248 0.00822 0.01137 2.23331 D21 -0.83615 -0.00110 -0.00014 -0.01699 -0.01674 -0.85289 D22 -1.50931 0.05622 -0.08013 0.35363 0.27987 -1.22944 D23 2.98389 0.01553 -0.04990 0.15244 0.09616 3.08005 D24 -1.77450 -0.03886 0.03677 -0.15518 -0.14094 -1.91544 D25 -3.11788 -0.00171 0.00712 -0.04472 -0.03739 3.12791 D26 0.07396 -0.00375 -0.00034 -0.03512 -0.03526 0.03870 D27 -0.05742 0.00094 0.00807 -0.01684 -0.00898 -0.06640 D28 3.13442 -0.00110 0.00061 -0.00724 -0.00684 3.12758 Item Value Threshold Converged? Maximum Force 0.320951 0.000450 NO RMS Force 0.044007 0.000300 NO Maximum Displacement 1.095859 0.001800 NO RMS Displacement 0.211273 0.001200 NO Predicted change in Energy=-9.249468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352740 -0.532367 0.177690 2 1 0 -1.794662 -0.366826 1.109357 3 1 0 -1.939821 0.058833 -0.665939 4 6 0 -2.129552 -2.082775 -0.199704 5 1 0 -1.087967 -2.187966 0.187406 6 1 0 -2.225397 -2.272722 -1.245371 7 6 0 -3.713101 -0.057359 0.363143 8 6 0 -4.279523 0.549915 1.485921 9 1 0 -4.182489 0.033965 -0.580115 10 1 0 -4.309101 -0.354533 2.199273 11 1 0 -5.332110 0.814537 1.175946 12 6 0 -2.927886 -3.113911 0.535041 13 6 0 -2.296531 -3.784231 1.499644 14 1 0 -3.961847 -3.373007 0.291347 15 1 0 -2.795492 -4.545801 2.099678 16 1 0 -1.263605 -3.568546 1.766349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098570 0.000000 3 H 1.109833 1.831374 0.000000 4 C 1.611212 2.184095 2.199968 0.000000 5 H 2.083447 2.160084 2.549894 1.116162 0.000000 6 H 2.251700 3.059855 2.419389 1.067092 1.831332 7 C 1.452793 2.081589 2.053541 2.631869 3.385513 8 C 2.568130 2.675210 3.216499 3.794043 4.400927 9 H 2.059850 2.952400 2.244447 2.973188 3.886146 10 H 2.818824 2.740524 3.740828 3.673193 4.217202 11 H 3.418671 3.730093 3.933351 4.532462 5.291974 12 C 2.668869 3.026634 3.533402 1.496806 2.088906 13 C 3.510746 3.476040 4.425622 2.410522 2.393879 14 H 3.266707 3.795122 4.096646 2.294151 3.110355 15 H 4.471881 4.409787 5.439068 3.434694 3.483075 16 H 3.595613 3.311294 4.419408 2.612038 2.104735 6 7 8 9 10 6 H 0.000000 7 C 3.115832 0.000000 8 C 4.432456 1.396512 0.000000 9 H 3.097350 1.057544 2.131694 0.000000 10 H 4.459466 1.953178 1.152290 2.809263 0.000000 11 H 5.004559 2.010483 1.128737 2.239346 1.860234 12 C 2.090683 3.160478 4.019293 3.567453 3.505937 13 C 3.134457 4.145827 4.766263 4.739288 4.037666 14 H 2.566590 3.325740 4.113057 3.523576 3.587750 15 H 4.084268 4.899354 5.342786 5.484460 4.457315 16 H 3.416820 4.505270 5.112350 5.196524 4.448860 11 12 13 14 15 11 H 0.000000 12 C 4.650135 0.000000 13 C 5.519800 1.333565 0.000000 14 H 4.493958 1.093431 2.098180 0.000000 15 H 6.001744 2.125070 1.090409 2.450691 0.000000 16 H 6.009387 2.119586 1.088388 3.081294 1.847380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695905 -0.940776 -0.400946 2 1 0 -0.611184 -0.618125 -1.447644 3 1 0 -1.101857 -1.970019 -0.313821 4 6 0 0.811161 -0.995489 0.166297 5 1 0 1.319195 -1.315660 -0.774559 6 1 0 0.924573 -1.681215 0.975990 7 6 0 -1.654421 -0.080863 0.271665 8 6 0 -2.406398 0.969541 -0.258832 9 1 0 -1.942101 -0.527277 1.186189 10 1 0 -1.566741 1.740007 -0.429510 11 1 0 -3.063888 1.316958 0.590319 12 6 0 1.471583 0.291418 0.551188 13 6 0 2.356251 0.791794 -0.312167 14 1 0 1.305864 0.801337 1.504136 15 1 0 2.880361 1.730103 -0.128114 16 1 0 2.562153 0.310144 -1.266215 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4393729 1.9166067 1.6541465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 215.1647412291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.589707980 A.U. after 15 cycles Convg = 0.3547D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023324788 -0.031001391 0.009837074 2 1 -0.000764080 0.001483064 -0.013463123 3 1 0.002065067 -0.007482544 0.017280336 4 6 0.016917088 0.023290755 0.019508545 5 1 -0.015501915 -0.007616546 -0.025865387 6 1 0.006831957 0.006170053 -0.013211668 7 6 -0.019216035 0.053750263 0.013911900 8 6 -0.042150244 -0.106409837 -0.056927634 9 1 -0.012937337 0.012571368 -0.014679837 10 1 0.017374329 0.052666626 0.016872005 11 1 0.023461026 0.007352281 0.023480489 12 6 0.009258684 -0.015171068 0.029915211 13 6 -0.017468038 -0.003178313 0.004981591 14 1 0.012961905 0.010083686 -0.000500442 15 1 0.006016960 0.006591862 -0.007857353 16 1 -0.010174156 -0.003100259 -0.003281707 ------------------------------------------------------------------- Cartesian Forces: Max 0.106409837 RMS 0.025623930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067698953 RMS 0.017236697 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -7.44D-02 DEPred=-9.25D-02 R= 8.05D-01 SS= 1.41D+00 RLast= 8.44D-01 DXNew= 2.0182D+00 2.5328D+00 Trust test= 8.05D-01 RLast= 8.44D-01 DXMaxT set to 2.02D+00 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00237 0.00237 0.00244 0.00252 Eigenvalues --- 0.01328 0.02502 0.03078 0.03101 0.03595 Eigenvalues --- 0.03694 0.05371 0.05928 0.08071 0.09651 Eigenvalues --- 0.10228 0.10346 0.13088 0.13554 0.15574 Eigenvalues --- 0.16001 0.16149 0.16229 0.19693 0.22619 Eigenvalues --- 0.22924 0.25759 0.27880 0.28998 0.29809 Eigenvalues --- 0.31768 0.31858 0.31882 0.32384 0.33213 Eigenvalues --- 0.33844 0.33886 0.34002 0.34109 0.47566 Eigenvalues --- 0.58254 0.63754 RFO step: Lambda=-6.91221983D-02 EMin= 9.33534892D-04 Quartic linear search produced a step of 0.37535. Iteration 1 RMS(Cart)= 0.09018779 RMS(Int)= 0.04848989 Iteration 2 RMS(Cart)= 0.06309332 RMS(Int)= 0.01833033 Iteration 3 RMS(Cart)= 0.01624623 RMS(Int)= 0.01361727 Iteration 4 RMS(Cart)= 0.00038060 RMS(Int)= 0.01361259 Iteration 5 RMS(Cart)= 0.00000472 RMS(Int)= 0.01361259 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.01361259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07600 -0.01158 0.01347 -0.01394 -0.00047 2.07553 R2 2.09728 -0.01635 0.01208 -0.02766 -0.01558 2.08170 R3 3.04475 -0.01607 0.00537 -0.03374 -0.02837 3.01638 R4 2.74538 0.03564 0.00414 0.07434 0.07849 2.82387 R5 2.10924 -0.02272 0.01390 -0.03611 -0.02221 2.08703 R6 2.01651 0.01123 0.00649 0.01586 0.02234 2.03885 R7 2.82855 0.01439 0.01810 0.01919 0.03729 2.86585 R8 2.63903 -0.03297 -0.09252 -0.19804 -0.29056 2.34846 R9 1.99847 0.01992 -0.00693 0.03155 0.02462 2.02309 R10 2.17751 -0.03134 0.03209 -0.06563 -0.03353 2.14398 R11 2.13300 -0.02660 0.00418 -0.04794 -0.04376 2.08925 R12 2.52007 -0.01485 0.01300 -0.01110 0.00190 2.52197 R13 2.06628 -0.01453 0.00427 -0.02313 -0.01885 2.04743 R14 2.06057 -0.01168 0.01002 -0.01793 -0.00791 2.05267 R15 2.05676 -0.01107 0.00738 -0.01696 -0.00958 2.04718 A1 1.95560 -0.00654 -0.00136 -0.01900 -0.02095 1.93465 A2 1.84759 0.00540 -0.01839 0.00450 -0.01454 1.83305 A3 1.89458 0.00683 -0.00202 0.02008 0.01788 1.91246 A4 1.85772 0.00265 0.00181 -0.00220 0.00024 1.85796 A5 1.84548 0.00685 -0.03052 0.02681 -0.00420 1.84128 A6 2.06489 -0.01598 0.05138 -0.03267 0.01860 2.08349 A7 1.70996 0.01853 -0.01742 0.06799 0.04957 1.75954 A8 1.96966 -0.00255 0.01556 -0.01051 0.00560 1.97526 A9 2.06466 -0.02690 0.04975 -0.07585 -0.02633 2.03834 A10 1.98985 -0.01173 0.01767 -0.03417 -0.01682 1.97304 A11 1.83646 0.00402 0.01502 0.01052 0.02569 1.86215 A12 1.88650 0.01719 -0.07150 0.04030 -0.03163 1.85487 A13 2.24542 -0.01465 0.03723 0.00396 0.04119 2.28660 A14 1.90708 0.01556 -0.06922 0.05294 -0.01628 1.89081 A15 1.73840 0.06770 0.15554 0.24966 0.35545 2.09385 A16 1.83319 0.00601 0.02877 0.10243 0.06307 1.89625 A17 1.90720 0.01261 0.04873 0.07191 0.05882 1.96601 A18 2.03625 0.03334 -0.03488 0.07516 0.04022 2.07647 A19 2.16299 -0.02414 0.03449 -0.05932 -0.02489 2.13810 A20 2.08264 -0.00912 0.00091 -0.01558 -0.01474 2.06790 A21 2.13230 -0.00001 0.00548 -0.00243 0.00303 2.13533 A22 2.12580 0.00031 0.00116 0.00331 0.00445 2.13025 A23 2.02399 -0.00018 -0.00684 -0.00021 -0.00708 2.01691 A24 4.15250 0.00091 -0.03199 0.05690 0.02491 4.17741 A25 3.43527 0.00784 0.00679 0.07980 0.08659 3.52186 D1 -0.58941 -0.00245 0.00012 -0.00682 -0.00659 -0.59600 D2 -2.68948 0.00163 -0.01707 -0.00166 -0.01868 -2.70816 D3 1.36741 0.00422 0.02500 0.02106 0.04529 1.41270 D4 1.49427 -0.00599 -0.01006 -0.02756 -0.03755 1.45672 D5 -0.60580 -0.00192 -0.02725 -0.02240 -0.04964 -0.65543 D6 -2.83210 0.00067 0.01483 0.00032 0.01433 -2.81777 D7 -2.71727 -0.00512 -0.01664 -0.01506 -0.03094 -2.74821 D8 1.46584 -0.00105 -0.03383 -0.00990 -0.04303 1.42281 D9 -0.76046 0.00155 0.00824 0.01282 0.02094 -0.73952 D10 0.02955 0.00433 0.00272 0.04239 0.04493 0.07448 D11 2.87746 -0.00350 -0.00407 -0.03741 -0.04166 2.83580 D12 -2.07173 0.00467 0.02400 0.03938 0.06267 -2.00906 D13 0.77618 -0.00317 0.01721 -0.04042 -0.02392 0.75226 D14 2.13341 0.00588 0.01124 0.04183 0.05396 2.18737 D15 -1.30186 -0.00196 0.00445 -0.03797 -0.03263 -1.33449 D16 -1.78477 -0.00735 0.00405 -0.03446 -0.03146 -1.81623 D17 1.41222 -0.00882 -0.00486 -0.03968 -0.04570 1.36652 D18 0.10096 0.00559 0.01217 0.02077 0.03350 0.13447 D19 -2.98523 0.00411 0.00326 0.01555 0.01927 -2.96597 D20 2.23331 0.00308 0.00271 0.00766 0.01101 2.24432 D21 -0.85289 0.00161 -0.00619 0.00243 -0.00322 -0.85611 D22 -1.22944 0.04963 0.15530 0.28668 0.45994 -0.76950 D23 3.08005 0.00960 0.06739 0.08774 0.13717 -3.06597 D24 -1.91544 -0.03974 -0.07597 -0.24280 -0.35046 -2.26590 D25 3.12791 0.00153 -0.01850 0.01245 -0.00596 3.12195 D26 0.03870 -0.00137 -0.01302 -0.00346 -0.01639 0.02231 D27 -0.06640 0.00235 -0.00843 0.01578 0.00726 -0.05913 D28 3.12758 -0.00055 -0.00295 -0.00013 -0.00317 3.12441 Item Value Threshold Converged? Maximum Force 0.067699 0.000450 NO RMS Force 0.017237 0.000300 NO Maximum Displacement 0.890998 0.001800 NO RMS Displacement 0.150543 0.001200 NO Predicted change in Energy=-6.981968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364245 -0.543299 0.198853 2 1 0 -1.795923 -0.381098 1.124603 3 1 0 -1.962239 0.072901 -0.621019 4 6 0 -2.083062 -2.063493 -0.198382 5 1 0 -1.040164 -2.178272 0.146457 6 1 0 -2.202713 -2.255783 -1.253260 7 6 0 -3.773435 -0.084109 0.389487 8 6 0 -4.324747 0.479006 1.350418 9 1 0 -4.220271 0.041110 -0.575286 10 1 0 -4.129206 0.116963 2.407718 11 1 0 -5.402872 0.582394 1.128456 12 6 0 -2.898691 -3.120123 0.521465 13 6 0 -2.319832 -3.837132 1.486813 14 1 0 -3.925618 -3.342872 0.257505 15 1 0 -2.857282 -4.594879 2.049708 16 1 0 -1.291526 -3.674108 1.786129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098322 0.000000 3 H 1.101590 1.811345 0.000000 4 C 1.596199 2.159443 2.181145 0.000000 5 H 2.104536 2.181233 2.550886 1.104411 0.000000 6 H 2.251073 3.055185 2.424937 1.078915 1.821190 7 C 1.494327 2.130528 2.079953 2.668503 3.451862 8 C 2.492945 2.680619 3.103696 3.726692 4.393078 9 H 2.094197 2.990878 2.258719 3.023091 3.944573 10 H 2.903466 2.708996 3.724370 3.966466 4.463585 11 H 3.371142 3.733418 3.893353 4.447736 5.255361 12 C 2.651364 3.013657 3.518182 1.516542 2.117035 13 C 3.536969 3.514235 4.456364 2.457995 2.487151 14 H 3.206078 3.749609 4.036603 2.289030 3.113595 15 H 4.481524 4.442776 5.451793 3.472930 3.572712 16 H 3.670441 3.396461 4.503808 2.675611 2.233659 6 7 8 9 10 6 H 0.000000 7 C 3.143557 0.000000 8 C 4.331425 1.242752 0.000000 9 H 3.131439 1.070575 1.977626 0.000000 10 H 4.769073 2.059189 1.134545 2.985357 0.000000 11 H 4.895798 1.909284 1.105581 2.143424 1.864232 12 C 2.093112 3.162273 3.959107 3.597615 3.943455 13 C 3.165815 4.171602 4.761022 4.785884 4.444858 14 H 2.536253 3.264983 3.995061 3.497384 4.078642 15 H 4.099931 4.893129 5.327924 5.499158 4.893610 16 H 3.475599 4.582420 5.161262 5.287407 4.776089 11 12 13 14 15 11 H 0.000000 12 C 4.510875 0.000000 13 C 5.400533 1.334570 0.000000 14 H 4.283520 1.083454 2.081836 0.000000 15 H 5.842336 2.124182 1.086225 2.433281 0.000000 16 H 5.954285 2.118785 1.083319 3.063470 1.835452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696366 -0.929367 -0.395760 2 1 0 -0.593550 -0.654551 -1.454162 3 1 0 -1.129071 -1.937154 -0.292647 4 6 0 0.798941 -1.020850 0.155181 5 1 0 1.325462 -1.403499 -0.737051 6 1 0 0.896504 -1.667846 1.013048 7 6 0 -1.667286 -0.008059 0.268710 8 6 0 -2.372559 0.904824 -0.193530 9 1 0 -1.987516 -0.460029 1.184846 10 1 0 -1.930887 1.643021 -0.933250 11 1 0 -2.898758 1.402493 0.641784 12 6 0 1.470396 0.286250 0.530063 13 6 0 2.386318 0.801681 -0.292429 14 1 0 1.262713 0.801681 1.460155 15 1 0 2.887947 1.742967 -0.086923 16 1 0 2.650488 0.326043 -1.229213 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5502599 1.9125356 1.6550948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.3598027790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.635662667 A.U. after 14 cycles Convg = 0.2913D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013118443 -0.016441864 0.009123632 2 1 -0.003557476 0.003199559 -0.010262545 3 1 0.003127669 -0.004923724 0.012838227 4 6 -0.002560663 0.008395975 0.014079487 5 1 -0.010972481 -0.006568960 -0.018406224 6 1 0.007367139 0.008780116 -0.005639205 7 6 0.082482165 -0.025979680 -0.128454212 8 6 -0.105315700 -0.025412063 0.125440987 9 1 -0.011093678 -0.005923759 -0.006321891 10 1 0.006745830 0.034811963 -0.026078021 11 1 0.013645855 0.025628573 0.019206338 12 6 0.017024529 -0.011229532 0.028186595 13 6 -0.014270768 0.002679148 -0.001992790 14 1 0.006341100 0.008854791 -0.002214285 15 1 0.004161841 0.004837428 -0.006598603 16 1 -0.006243805 -0.000707973 -0.002907490 ------------------------------------------------------------------- Cartesian Forces: Max 0.128454212 RMS 0.034842889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.145227392 RMS 0.020994917 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.60D-02 DEPred=-6.98D-02 R= 6.58D-01 SS= 1.41D+00 RLast= 7.95D-01 DXNew= 3.3941D+00 2.3836D+00 Trust test= 6.58D-01 RLast= 7.95D-01 DXMaxT set to 2.38D+00 ITU= 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00237 0.00237 0.00244 0.00264 Eigenvalues --- 0.01333 0.01937 0.03077 0.03135 0.03454 Eigenvalues --- 0.03892 0.05322 0.05814 0.08543 0.10039 Eigenvalues --- 0.10338 0.11934 0.13460 0.14303 0.14989 Eigenvalues --- 0.15962 0.16004 0.16223 0.19755 0.20741 Eigenvalues --- 0.22644 0.23039 0.27761 0.28848 0.29908 Eigenvalues --- 0.31124 0.31780 0.31864 0.32292 0.33229 Eigenvalues --- 0.33832 0.33879 0.33951 0.34139 0.43754 Eigenvalues --- 0.60718 0.77057 RFO step: Lambda=-5.37193097D-02 EMin= 1.26687592D-03 Quartic linear search produced a step of -0.07469. Iteration 1 RMS(Cart)= 0.10832145 RMS(Int)= 0.00571203 Iteration 2 RMS(Cart)= 0.00751888 RMS(Int)= 0.00190785 Iteration 3 RMS(Cart)= 0.00004541 RMS(Int)= 0.00190750 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00190750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07553 -0.01002 0.00004 -0.02208 -0.02205 2.05348 R2 2.08170 -0.01117 0.00116 -0.02854 -0.02737 2.05433 R3 3.01638 -0.01530 0.00212 -0.04048 -0.03836 2.97802 R4 2.82387 0.01166 -0.00586 0.03533 0.02947 2.85334 R5 2.08703 -0.01543 0.00166 -0.03858 -0.03692 2.05012 R6 2.03885 0.00313 -0.00167 0.01307 0.01140 2.05025 R7 2.86585 0.00001 -0.00279 0.00630 0.00351 2.86936 R8 2.34846 0.14523 0.02170 0.10617 0.12787 2.47633 R9 2.02309 0.00963 -0.00184 0.01721 0.01537 2.03846 R10 2.14398 -0.03425 0.00250 -0.07794 -0.07544 2.06854 R11 2.08925 -0.01477 0.00327 -0.04253 -0.03926 2.04998 R12 2.52197 -0.01907 -0.00014 -0.02564 -0.02578 2.49619 R13 2.04743 -0.00729 0.00141 -0.01974 -0.01833 2.02910 R14 2.05267 -0.00885 0.00059 -0.02105 -0.02046 2.03220 R15 2.04718 -0.00684 0.00072 -0.01559 -0.01488 2.03230 A1 1.93465 -0.00639 0.00156 -0.02980 -0.02855 1.90610 A2 1.83305 0.00908 0.00109 0.03538 0.03660 1.86965 A3 1.91246 0.00540 -0.00134 0.01344 0.01260 1.92506 A4 1.85796 0.00457 -0.00002 0.01406 0.01408 1.87204 A5 1.84128 0.00834 0.00031 0.01975 0.02015 1.86143 A6 2.08349 -0.02143 -0.00139 -0.05570 -0.05675 2.02674 A7 1.75954 0.01568 -0.00370 0.09766 0.09505 1.85458 A8 1.97526 -0.00516 -0.00042 -0.03408 -0.03517 1.94009 A9 2.03834 -0.02090 0.00197 -0.05763 -0.05627 1.98207 A10 1.97304 -0.00918 0.00126 -0.05422 -0.05226 1.92078 A11 1.86215 0.00173 -0.00192 0.03466 0.03376 1.89591 A12 1.85487 0.01659 0.00236 0.01520 0.01531 1.87018 A13 2.28660 -0.01856 -0.00308 -0.05226 -0.05533 2.23127 A14 1.89081 0.01440 0.00122 0.06732 0.06853 1.95934 A15 2.09385 0.00896 -0.02655 0.13491 0.10090 2.19475 A16 1.89625 0.02249 -0.00471 0.07331 0.06053 1.95679 A17 1.96601 -0.00364 -0.00439 0.01827 0.00482 1.97084 A18 2.07647 0.02057 -0.00300 0.06470 0.06160 2.13806 A19 2.13810 -0.01846 0.00186 -0.06885 -0.06709 2.07101 A20 2.06790 -0.00207 0.00110 0.00511 0.00612 2.07402 A21 2.13533 -0.00067 -0.00023 -0.00344 -0.00371 2.13162 A22 2.13025 -0.00059 -0.00033 -0.00014 -0.00052 2.12973 A23 2.01691 0.00135 0.00053 0.00423 0.00471 2.02162 A24 4.17741 -0.00416 -0.00186 0.01506 0.01320 4.19061 A25 3.52186 -0.00620 -0.00647 -0.13446 -0.14093 3.38093 D1 -0.59600 -0.00293 0.00049 -0.04620 -0.04588 -0.64188 D2 -2.70816 0.00083 0.00140 -0.02536 -0.02336 -2.73152 D3 1.41270 -0.00005 -0.00338 0.03301 0.02853 1.44123 D4 1.45672 -0.00382 0.00280 -0.05694 -0.05400 1.40272 D5 -0.65543 -0.00005 0.00371 -0.03610 -0.03148 -0.68691 D6 -2.81777 -0.00094 -0.00107 0.02227 0.02041 -2.79735 D7 -2.74821 -0.00307 0.00231 -0.05577 -0.05328 -2.80150 D8 1.42281 0.00069 0.00321 -0.03494 -0.03076 1.39206 D9 -0.73952 -0.00019 -0.00156 0.02343 0.02113 -0.71838 D10 0.07448 -0.00291 -0.00336 -0.06588 -0.06925 0.00523 D11 2.83580 0.00330 0.00311 0.06858 0.07168 2.90748 D12 -2.00906 -0.00286 -0.00468 -0.04880 -0.05355 -2.06262 D13 0.75226 0.00334 0.00179 0.08567 0.08738 0.83964 D14 2.18737 -0.00190 -0.00403 -0.04760 -0.05154 2.13583 D15 -1.33449 0.00430 0.00244 0.08686 0.08939 -1.24510 D16 -1.81623 -0.00591 0.00235 -0.05350 -0.05145 -1.86768 D17 1.36652 -0.00692 0.00341 -0.08157 -0.07798 1.28854 D18 0.13447 0.00367 -0.00250 0.06006 0.05721 0.19168 D19 -2.96597 0.00266 -0.00144 0.03199 0.03069 -2.93528 D20 2.24432 0.00255 -0.00082 0.02281 0.02191 2.26623 D21 -0.85611 0.00154 0.00024 -0.00526 -0.00461 -0.86072 D22 -0.76950 0.02021 -0.03435 0.15029 0.11979 -0.64970 D23 -3.06597 -0.00701 -0.01024 -0.08550 -0.09960 3.11762 D24 -2.26590 -0.03987 0.02618 -0.27136 -0.24574 -2.51164 D25 3.12195 0.00162 0.00045 -0.00533 -0.00524 3.11671 D26 0.02231 -0.00073 0.00122 -0.02484 -0.02398 -0.00167 D27 -0.05913 0.00218 -0.00054 0.01977 0.01959 -0.03955 D28 3.12441 -0.00018 0.00024 0.00025 0.00085 3.12526 Item Value Threshold Converged? Maximum Force 0.145227 0.000450 NO RMS Force 0.020995 0.000300 NO Maximum Displacement 0.388601 0.001800 NO RMS Displacement 0.111601 0.001200 NO Predicted change in Energy=-3.375210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310710 -0.533314 0.170808 2 1 0 -1.759795 -0.315139 1.081693 3 1 0 -1.927979 0.086746 -0.635938 4 6 0 -2.006846 -2.032682 -0.207367 5 1 0 -0.967254 -2.206116 0.049779 6 1 0 -2.162413 -2.208656 -1.266584 7 6 0 -3.767044 -0.172445 0.340313 8 6 0 -4.351208 0.337686 1.396585 9 1 0 -4.295790 -0.154809 -0.599755 10 1 0 -4.118680 0.091472 2.437506 11 1 0 -5.407883 0.519085 1.231257 12 6 0 -2.865889 -3.034271 0.543901 13 6 0 -2.387390 -3.793900 1.512846 14 1 0 -3.898220 -3.137233 0.267057 15 1 0 -3.006362 -4.485357 2.056202 16 1 0 -1.358361 -3.743857 1.821361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086656 0.000000 3 H 1.087104 1.772020 0.000000 4 C 1.575898 2.161635 2.163762 0.000000 5 H 2.148904 2.295378 2.578840 1.084875 0.000000 6 H 2.212433 3.043339 2.391975 1.084947 1.777983 7 C 1.509923 2.144541 2.098191 2.618918 3.472614 8 C 2.534720 2.690866 3.172721 3.699641 4.442517 9 H 2.162770 3.047006 2.380375 2.986577 3.963446 10 H 2.965980 2.750982 3.774288 3.995902 4.572924 11 H 3.438689 3.745244 3.972791 4.488676 5.342453 12 C 2.588863 2.984350 3.465897 1.518401 2.129510 13 C 3.526807 3.561115 4.459567 2.491151 2.584262 14 H 3.051204 3.633277 3.884750 2.241072 3.082977 15 H 4.433654 4.460304 5.414300 3.484019 3.657682 16 H 3.733481 3.530491 4.586535 2.732103 2.378259 6 7 8 9 10 6 H 0.000000 7 C 3.050100 0.000000 8 C 4.285691 1.310417 0.000000 9 H 3.035497 1.078708 2.056938 0.000000 10 H 4.778897 2.142783 1.094626 3.052372 0.000000 11 H 4.920656 1.991068 1.084804 2.245772 1.816571 12 C 2.110539 3.007254 3.781975 3.412311 3.863353 13 C 3.207623 4.048853 4.576035 4.620395 4.352985 14 H 2.495463 2.968592 3.681860 3.131178 3.896663 15 H 4.115401 4.703628 5.050292 5.241219 4.725464 16 H 3.541010 4.555243 5.079032 5.231783 4.765370 11 12 13 14 15 11 H 0.000000 12 C 4.422729 0.000000 13 C 5.272998 1.320928 0.000000 14 H 4.071539 1.073755 2.065383 0.000000 15 H 5.611798 2.100580 1.075395 2.411200 0.000000 16 H 5.909275 2.099537 1.075447 3.038871 1.822328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678674 -0.996736 -0.405713 2 1 0 -0.623708 -0.750359 -1.462642 3 1 0 -1.112970 -1.986731 -0.291292 4 6 0 0.801140 -1.070417 0.131108 5 1 0 1.392583 -1.505888 -0.667337 6 1 0 0.864725 -1.688293 1.020655 7 6 0 -1.598102 -0.035663 0.309030 8 6 0 -2.269080 0.966545 -0.203375 9 1 0 -1.859976 -0.379236 1.297459 10 1 0 -1.916731 1.632784 -0.997216 11 1 0 -2.871891 1.477088 0.540107 12 6 0 1.386832 0.285141 0.484617 13 6 0 2.305753 0.876645 -0.257378 14 1 0 1.049810 0.774351 1.379066 15 1 0 2.700265 1.846906 -0.013598 16 1 0 2.690681 0.426290 -1.154929 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0560020 2.0579483 1.7176424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.1013668532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.670476140 A.U. after 12 cycles Convg = 0.6163D-08 -V/T = 2.0020 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 0.001625772 -0.014240485 0.005256953 2 1 -0.002555893 0.001696231 -0.002152865 3 1 0.003439351 0.001080149 0.003729501 4 6 -0.011880013 0.000524184 0.004232380 5 1 -0.000651099 -0.002229519 -0.006202111 6 1 0.003895079 0.005122782 -0.001503649 7 6 0.026744263 0.012909791 -0.022871166 8 6 -0.043152474 -0.043371211 0.015839618 9 1 -0.002301538 0.000940480 0.001320323 10 1 0.014385749 0.020899582 -0.013664626 11 1 0.003937597 0.012728662 0.009996284 12 6 0.010819612 -0.002853065 0.010517951 13 6 -0.003933973 0.001902520 -0.000009575 14 1 -0.000500533 0.004604403 -0.001884328 15 1 0.000540434 -0.000146796 -0.002036865 16 1 -0.000412333 0.000432293 -0.000567823 ------------------------------------------------------------------- Cartesian Forces: Max 0.043371211 RMS 0.012349838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023029977 RMS 0.006070929 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.48D-02 DEPred=-3.38D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 4.96D-01 DXNew= 4.0087D+00 1.4893D+00 Trust test= 1.03D+00 RLast= 4.96D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00237 0.00237 0.00243 0.00313 Eigenvalues --- 0.01072 0.01398 0.03074 0.03126 0.03690 Eigenvalues --- 0.04169 0.05340 0.05589 0.08428 0.09609 Eigenvalues --- 0.10042 0.11707 0.13230 0.14502 0.14770 Eigenvalues --- 0.15914 0.16008 0.16211 0.18220 0.20721 Eigenvalues --- 0.22576 0.22908 0.27694 0.28798 0.29888 Eigenvalues --- 0.31213 0.31779 0.31863 0.32287 0.33230 Eigenvalues --- 0.33837 0.33883 0.33937 0.34139 0.41872 Eigenvalues --- 0.60628 0.74443 RFO step: Lambda=-2.94047571D-02 EMin= 1.51768139D-03 Quartic linear search produced a step of 0.52380. Iteration 1 RMS(Cart)= 0.07602979 RMS(Int)= 0.06652259 Iteration 2 RMS(Cart)= 0.04498005 RMS(Int)= 0.03105511 Iteration 3 RMS(Cart)= 0.03595475 RMS(Int)= 0.00925038 Iteration 4 RMS(Cart)= 0.00281105 RMS(Int)= 0.00868551 Iteration 5 RMS(Cart)= 0.00002703 RMS(Int)= 0.00868546 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00868546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05348 -0.00276 -0.01155 0.00455 -0.00700 2.04648 R2 2.05433 -0.00094 -0.01434 0.01517 0.00083 2.05516 R3 2.97802 -0.00802 -0.02009 0.00093 -0.01916 2.95886 R4 2.85334 0.00030 0.01544 -0.05893 -0.04349 2.80985 R5 2.05012 -0.00174 -0.01934 0.02250 0.00316 2.05328 R6 2.05025 0.00008 0.00597 -0.01694 -0.01097 2.03928 R7 2.86936 -0.00331 0.00184 -0.03747 -0.03563 2.83373 R8 2.47633 0.01709 0.06698 -0.03801 0.02896 2.50529 R9 2.03846 -0.00001 0.00805 -0.02951 -0.02146 2.01700 R10 2.06854 -0.01464 -0.03951 -0.00708 -0.04659 2.02195 R11 2.04998 -0.00323 -0.02057 0.02143 0.00087 2.05085 R12 2.49619 -0.00455 -0.01350 0.00070 -0.01280 2.48339 R13 2.02910 0.00053 -0.00960 0.01864 0.00904 2.03814 R14 2.03220 -0.00125 -0.01072 0.00793 -0.00279 2.02941 R15 2.03230 -0.00054 -0.00779 0.01153 0.00373 2.03603 A1 1.90610 -0.00305 -0.01495 -0.00374 -0.01932 1.88678 A2 1.86965 0.00491 0.01917 0.01658 0.03561 1.90526 A3 1.92506 0.00175 0.00660 -0.01297 -0.00577 1.91929 A4 1.87204 0.00287 0.00738 0.01361 0.02083 1.89286 A5 1.86143 0.00351 0.01055 -0.00669 0.00414 1.86557 A6 2.02674 -0.00996 -0.02973 -0.00642 -0.03576 1.99098 A7 1.85458 0.00596 0.04979 -0.02068 0.02963 1.88421 A8 1.94009 -0.00364 -0.01842 -0.00539 -0.02380 1.91629 A9 1.98207 -0.00740 -0.02947 -0.00074 -0.03044 1.95163 A10 1.92078 -0.00351 -0.02737 0.00403 -0.02283 1.89794 A11 1.89591 0.00021 0.01768 -0.02784 -0.00951 1.88640 A12 1.87018 0.00817 0.00802 0.04902 0.05574 1.92592 A13 2.23127 -0.00737 -0.02898 0.05250 0.02352 2.25479 A14 1.95934 0.00654 0.03590 0.02246 0.05836 2.01770 A15 2.19475 -0.00679 0.05285 -0.10838 -0.09296 2.10180 A16 1.95679 0.01557 0.03171 0.23638 0.23200 2.18879 A17 1.97084 0.00102 0.00253 0.05162 0.01566 1.98650 A18 2.13806 0.00678 0.03226 -0.02628 0.00586 2.14392 A19 2.07101 -0.00795 -0.03514 0.00247 -0.03280 2.03821 A20 2.07402 0.00118 0.00320 0.02392 0.02700 2.10102 A21 2.13162 -0.00045 -0.00194 -0.00415 -0.00614 2.12548 A22 2.12973 -0.00040 -0.00027 -0.00291 -0.00323 2.12650 A23 2.02162 0.00087 0.00247 0.00713 0.00955 2.03117 A24 4.19061 -0.00082 0.00691 0.07496 0.08188 4.27249 A25 3.38093 0.00070 -0.07382 -0.02827 -0.10209 3.27885 D1 -0.64188 -0.00238 -0.02403 -0.04207 -0.06644 -0.70832 D2 -2.73152 0.00024 -0.01224 -0.03128 -0.04332 -2.77484 D3 1.44123 -0.00244 0.01494 -0.09064 -0.07670 1.36453 D4 1.40272 -0.00197 -0.02829 -0.03113 -0.05912 1.34360 D5 -0.68691 0.00064 -0.01649 -0.02034 -0.03600 -0.72291 D6 -2.79735 -0.00204 0.01069 -0.07970 -0.06938 -2.86673 D7 -2.80150 -0.00164 -0.02791 -0.03373 -0.06146 -2.86296 D8 1.39206 0.00098 -0.01611 -0.02294 -0.03834 1.35371 D9 -0.71838 -0.00170 0.01107 -0.08229 -0.07172 -0.79011 D10 0.00523 0.00036 -0.03627 -0.00234 -0.03873 -0.03350 D11 2.90748 -0.00034 0.03755 0.02593 0.06335 2.97084 D12 -2.06262 0.00101 -0.02805 0.01305 -0.01500 -2.07761 D13 0.83964 0.00031 0.04577 0.04132 0.08709 0.92673 D14 2.13583 0.00095 -0.02700 0.00458 -0.02231 2.11353 D15 -1.24510 0.00026 0.04682 0.03284 0.07978 -1.16532 D16 -1.86768 -0.00231 -0.02695 0.01611 -0.01142 -1.87911 D17 1.28854 -0.00286 -0.04084 0.00724 -0.03364 1.25491 D18 0.19168 0.00075 0.02997 -0.02897 0.00076 0.19244 D19 -2.93528 0.00021 0.01608 -0.03783 -0.02145 -2.95673 D20 2.26623 0.00124 0.01148 -0.01197 -0.00049 2.26575 D21 -0.86072 0.00070 -0.00242 -0.02083 -0.02270 -0.88343 D22 -0.64970 0.02131 0.06275 0.53778 0.61880 -0.03091 D23 3.11762 0.00275 -0.05217 0.18952 0.11907 -3.04649 D24 -2.51164 -0.02303 -0.12872 -0.40549 -0.51776 -3.02939 D25 3.11671 0.00111 -0.00275 0.00511 0.00197 3.11868 D26 -0.00167 -0.00021 -0.01256 0.00097 -0.01199 -0.01366 D27 -0.03955 0.00158 0.01026 0.01382 0.02447 -0.01507 D28 3.12526 0.00026 0.00044 0.00968 0.01052 3.13578 Item Value Threshold Converged? Maximum Force 0.023030 0.000450 NO RMS Force 0.006071 0.000300 NO Maximum Displacement 0.527617 0.001800 NO RMS Displacement 0.116124 0.001200 NO Predicted change in Energy=-2.696093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296654 -0.553680 0.207886 2 1 0 -1.806642 -0.346892 1.151237 3 1 0 -1.869941 0.103962 -0.545889 4 6 0 -2.008503 -2.035729 -0.206963 5 1 0 -0.969677 -2.252880 0.026010 6 1 0 -2.157584 -2.153469 -1.269252 7 6 0 -3.742658 -0.220663 0.303099 8 6 0 -4.432497 0.227079 1.342928 9 1 0 -4.280928 -0.234780 -0.618479 10 1 0 -3.954206 0.370675 2.289214 11 1 0 -5.507678 0.372392 1.368767 12 6 0 -2.867541 -3.003647 0.550551 13 6 0 -2.396798 -3.785304 1.496282 14 1 0 -3.913819 -3.031671 0.290248 15 1 0 -3.031534 -4.457743 2.042396 16 1 0 -1.355164 -3.780441 1.771630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082952 0.000000 3 H 1.087545 1.757132 0.000000 4 C 1.565759 2.176609 2.170794 0.000000 5 H 2.163614 2.366313 2.586937 1.086550 0.000000 6 H 2.181881 3.040666 2.387883 1.079141 1.760315 7 C 1.486908 2.117412 2.081642 2.561625 3.449073 8 C 2.541600 2.694681 3.185825 3.660357 4.458205 9 H 2.172998 3.044102 2.435749 2.928596 3.930963 10 H 2.816707 2.534152 3.528896 3.975857 4.573024 11 H 3.537786 3.776554 4.119599 4.530584 5.411885 12 C 2.538832 2.923128 3.443053 1.499546 2.107292 13 C 3.480430 3.505713 4.424300 2.472414 2.558652 14 H 2.960143 3.519877 3.835200 2.206660 3.056846 15 H 4.375750 4.381053 5.371934 3.460110 3.630219 16 H 3.707248 3.518235 4.552414 2.717665 2.351432 6 7 8 9 10 6 H 0.000000 7 C 2.953047 0.000000 8 C 4.203061 1.325743 0.000000 9 H 2.934870 1.067352 2.020744 0.000000 10 H 4.718245 2.083047 1.069971 2.987976 0.000000 11 H 4.956031 2.145380 1.085264 2.413032 1.805685 12 C 2.130381 2.927808 3.676212 3.321282 3.948397 13 C 3.219983 3.992705 4.501867 4.541848 4.508484 14 H 2.507517 2.816243 3.463613 2.963639 3.946321 15 H 4.128012 4.635051 4.939586 5.145353 4.921978 16 H 3.540887 4.530864 5.070895 5.181161 4.924904 11 12 13 14 15 11 H 0.000000 12 C 4.363191 0.000000 13 C 5.194254 1.314152 0.000000 14 H 3.910400 1.078536 2.079383 0.000000 15 H 5.469485 2.089711 1.073920 2.425311 0.000000 16 H 5.886569 2.093257 1.077423 3.049896 1.828187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649110 -1.001209 -0.415081 2 1 0 -0.598720 -0.731225 -1.462628 3 1 0 -1.088055 -1.993592 -0.342585 4 6 0 0.801468 -1.056820 0.171719 5 1 0 1.445274 -1.521588 -0.569964 6 1 0 0.810961 -1.660419 1.066216 7 6 0 -1.559677 -0.072420 0.305414 8 6 0 -2.223797 0.977190 -0.158116 9 1 0 -1.804246 -0.350301 1.306517 10 1 0 -2.121060 1.274991 -1.180661 11 1 0 -2.809663 1.665823 0.442169 12 6 0 1.338461 0.312999 0.461327 13 6 0 2.275732 0.879279 -0.265204 14 1 0 0.912612 0.833689 1.304402 15 1 0 2.633371 1.869809 -0.054853 16 1 0 2.721066 0.378692 -1.108964 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0721515 2.1270715 1.7650060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.8652744376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.685093227 A.U. after 12 cycles Convg = 0.5469D-08 -V/T = 2.0016 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 0.008888058 0.003136836 0.001454519 2 1 0.000583758 -0.001518541 0.000805473 3 1 0.004654686 -0.001376194 0.001428978 4 6 0.000936200 0.006730605 0.006282278 5 1 -0.000592970 0.002115060 -0.004829434 6 1 -0.000760967 0.000415715 -0.004096228 7 6 -0.030170788 0.018328518 0.001382545 8 6 0.008774979 -0.013758474 0.006829193 9 1 -0.002507467 -0.010894153 -0.010118019 10 1 0.002273862 -0.000778927 0.005394440 11 1 0.009900677 0.004113500 -0.010291442 12 6 -0.002402523 -0.003368842 0.000479317 13 6 -0.001186445 -0.003242974 0.003957256 14 1 0.002862365 0.000622690 0.001908709 15 1 0.000741081 -0.000394981 -0.000162760 16 1 -0.001994507 -0.000129839 -0.000424824 ------------------------------------------------------------------- Cartesian Forces: Max 0.030170788 RMS 0.007007996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016253432 RMS 0.005009804 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.46D-02 DEPred=-2.70D-02 R= 5.42D-01 SS= 1.41D+00 RLast= 9.07D-01 DXNew= 4.0087D+00 2.7221D+00 Trust test= 5.42D-01 RLast= 9.07D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00236 0.00237 0.00239 0.00262 Eigenvalues --- 0.01358 0.02362 0.03082 0.03195 0.03831 Eigenvalues --- 0.05020 0.05298 0.06075 0.07287 0.09517 Eigenvalues --- 0.09760 0.10627 0.13065 0.14418 0.14838 Eigenvalues --- 0.15955 0.16012 0.16233 0.17607 0.20719 Eigenvalues --- 0.22547 0.22828 0.27543 0.28803 0.29974 Eigenvalues --- 0.31227 0.31781 0.31869 0.32275 0.33320 Eigenvalues --- 0.33828 0.33880 0.33997 0.34142 0.42510 Eigenvalues --- 0.60727 0.73538 RFO step: Lambda=-1.72644035D-02 EMin= 2.32432829D-03 Quartic linear search produced a step of -0.14653. Iteration 1 RMS(Cart)= 0.12197030 RMS(Int)= 0.02170497 Iteration 2 RMS(Cart)= 0.02610146 RMS(Int)= 0.00242072 Iteration 3 RMS(Cart)= 0.00162553 RMS(Int)= 0.00187680 Iteration 4 RMS(Cart)= 0.00000570 RMS(Int)= 0.00187679 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00187679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04648 0.00068 0.00103 -0.00695 -0.00592 2.04056 R2 2.05516 0.00000 -0.00012 -0.00852 -0.00864 2.04652 R3 2.95886 -0.00387 0.00281 -0.04141 -0.03860 2.92025 R4 2.80985 0.01030 0.00637 0.04399 0.05036 2.86021 R5 2.05328 -0.00203 -0.00046 -0.01546 -0.01592 2.03736 R6 2.03928 0.00409 0.00161 0.01881 0.02042 2.05970 R7 2.83373 0.00825 0.00522 0.01839 0.02361 2.85734 R8 2.50529 -0.01291 -0.00424 -0.08961 -0.09385 2.41144 R9 2.01700 0.01014 0.00314 0.02700 0.03015 2.04715 R10 2.02195 0.00568 0.00683 -0.03496 -0.02813 1.99382 R11 2.05085 -0.00950 -0.00013 -0.04133 -0.04146 2.00939 R12 2.48339 0.00379 0.00188 -0.00480 -0.00292 2.48047 R13 2.03814 -0.00325 -0.00132 -0.00906 -0.01038 2.02776 R14 2.02941 -0.00027 0.00041 -0.00743 -0.00702 2.02240 R15 2.03603 -0.00204 -0.00055 -0.00688 -0.00743 2.02860 A1 1.88678 -0.00112 0.00283 -0.02610 -0.02345 1.86333 A2 1.90526 0.00024 -0.00522 0.02897 0.02376 1.92903 A3 1.91929 0.00301 0.00085 0.00964 0.01055 1.92984 A4 1.89286 -0.00021 -0.00305 0.01336 0.01070 1.90357 A5 1.86557 0.00399 -0.00061 0.03391 0.03336 1.89893 A6 1.99098 -0.00573 0.00524 -0.05921 -0.05373 1.93725 A7 1.88421 -0.00043 -0.00434 0.06854 0.06396 1.94817 A8 1.91629 -0.00196 0.00349 -0.04506 -0.04136 1.87493 A9 1.95163 0.00165 0.00446 -0.02353 -0.01991 1.93172 A10 1.89794 -0.00081 0.00335 -0.06172 -0.05753 1.84041 A11 1.88640 0.00103 0.00139 0.03710 0.03759 1.92399 A12 1.92592 0.00047 -0.00817 0.02541 0.01648 1.94240 A13 2.25479 -0.01625 -0.00345 -0.12195 -0.12539 2.12939 A14 2.01770 0.00250 -0.00855 -0.01801 -0.02657 1.99114 A15 2.10180 0.00532 0.01362 0.02913 0.03560 2.13740 A16 2.18879 -0.01063 -0.03400 0.00434 -0.03628 2.15251 A17 1.98650 0.00573 -0.00230 0.00432 -0.00556 1.98094 A18 2.14392 0.00593 -0.00086 0.06067 0.05972 2.20364 A19 2.03821 -0.00252 0.00481 -0.06482 -0.06010 1.97811 A20 2.10102 -0.00341 -0.00396 0.00395 -0.00011 2.10092 A21 2.12548 0.00074 0.00090 -0.00165 -0.00091 2.12457 A22 2.12650 -0.00021 0.00047 -0.00049 -0.00018 2.12632 A23 2.03117 -0.00052 -0.00140 0.00242 0.00086 2.03203 A24 4.27249 -0.01376 -0.01200 -0.13996 -0.15196 4.12053 A25 3.27885 -0.00699 0.01496 -0.26116 -0.24620 3.03265 D1 -0.70832 -0.00221 0.00973 -0.10814 -0.09890 -0.80722 D2 -2.77484 0.00011 0.00635 -0.04859 -0.04182 -2.81665 D3 1.36453 -0.00024 0.01124 -0.03296 -0.02181 1.34272 D4 1.34360 -0.00353 0.00866 -0.11564 -0.10743 1.23617 D5 -0.72291 -0.00121 0.00528 -0.05609 -0.05036 -0.77327 D6 -2.86673 -0.00156 0.01017 -0.04046 -0.03034 -2.89708 D7 -2.86296 -0.00224 0.00901 -0.10075 -0.09212 -2.95508 D8 1.35371 0.00008 0.00562 -0.04121 -0.03504 1.31867 D9 -0.79011 -0.00027 0.01051 -0.02557 -0.01503 -0.80514 D10 -0.03350 -0.00212 0.00568 -0.12773 -0.12202 -0.15552 D11 2.97084 0.00487 -0.00928 0.13343 0.12418 3.09502 D12 -2.07761 -0.00463 0.00220 -0.12094 -0.11899 -2.19661 D13 0.92673 0.00236 -0.01276 0.14022 0.12720 1.05393 D14 2.11353 -0.00364 0.00327 -0.12513 -0.12165 1.99187 D15 -1.16532 0.00335 -0.01169 0.13602 0.12454 -1.04078 D16 -1.87911 -0.00090 0.00167 -0.05309 -0.05173 -1.93083 D17 1.25491 -0.00118 0.00493 -0.08368 -0.07879 1.17612 D18 0.19244 0.00021 -0.00011 0.04078 0.04059 0.23304 D19 -2.95673 -0.00007 0.00314 0.01019 0.01353 -2.94320 D20 2.26575 0.00012 0.00007 0.00296 0.00300 2.26874 D21 -0.88343 -0.00016 0.00333 -0.02764 -0.02406 -0.90749 D22 -0.03091 -0.00605 -0.09067 0.04682 -0.04925 -0.08016 D23 -3.04649 -0.01076 -0.01745 -0.34238 -0.35443 2.88226 D24 -3.02939 -0.00305 0.07587 -0.34630 -0.27528 2.97851 D25 3.11868 0.00031 -0.00029 0.01640 0.01592 3.13460 D26 -0.01366 -0.00016 0.00176 -0.02067 -0.01911 -0.03277 D27 -0.01507 0.00060 -0.00359 0.04834 0.04494 0.02987 D28 3.13578 0.00013 -0.00154 0.01126 0.00992 -3.13749 Item Value Threshold Converged? Maximum Force 0.016253 0.000450 NO RMS Force 0.005010 0.000300 NO Maximum Displacement 0.638261 0.001800 NO RMS Displacement 0.135032 0.001200 NO Predicted change in Energy=-1.347674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292849 -0.505286 0.192507 2 1 0 -1.831717 -0.260729 1.137786 3 1 0 -1.854010 0.151600 -0.548266 4 6 0 -1.994048 -1.971675 -0.192815 5 1 0 -0.952497 -2.214085 -0.055849 6 1 0 -2.177202 -2.071864 -1.262583 7 6 0 -3.784060 -0.251924 0.246882 8 6 0 -4.382845 0.029910 1.337937 9 1 0 -4.298113 -0.435807 -0.688792 10 1 0 -3.889240 0.032922 2.270431 11 1 0 -5.366535 0.431708 1.377615 12 6 0 -2.860978 -2.920367 0.603855 13 6 0 -2.453330 -3.740855 1.543832 14 1 0 -3.903109 -2.852610 0.357290 15 1 0 -3.134052 -4.379062 2.067905 16 1 0 -1.417240 -3.824665 1.811930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079816 0.000000 3 H 1.082970 1.735881 0.000000 4 C 1.545332 2.173519 2.157371 0.000000 5 H 2.185914 2.452222 2.579082 1.078124 0.000000 6 H 2.141221 3.026771 2.357646 1.089948 1.725206 7 C 1.513558 2.146027 2.126073 2.520916 3.458247 8 C 2.442647 2.575419 3.157147 3.472159 4.329600 9 H 2.191483 3.074109 2.517625 2.813112 3.841359 10 H 2.675051 2.366963 3.478692 3.698343 4.368647 11 H 3.424906 3.609975 4.015633 4.429014 5.342169 12 C 2.514874 2.901403 3.431960 1.512041 2.139240 13 C 3.510091 3.558449 4.459514 2.521286 2.672548 14 H 2.851319 3.408473 3.747548 2.173287 3.047050 15 H 4.385302 4.418355 5.386070 3.493705 3.735859 16 H 3.795720 3.650739 4.644563 2.790211 2.509692 6 7 8 9 10 6 H 0.000000 7 C 2.858786 0.000000 8 C 4.005623 1.276078 0.000000 9 H 2.739377 1.083304 2.081274 0.000000 10 H 4.454592 2.046204 1.055083 3.023885 0.000000 11 H 4.838426 2.061586 1.063326 2.482770 1.771595 12 C 2.161272 2.846067 3.399866 3.147909 3.543546 13 C 3.276850 3.952918 4.240765 4.394449 4.102582 14 H 2.492451 2.605749 3.082326 2.662941 3.462166 15 H 4.163037 4.557620 4.640191 4.950119 4.480729 16 H 3.619735 4.562421 4.886433 5.102685 4.604561 11 12 13 14 15 11 H 0.000000 12 C 4.255928 0.000000 13 C 5.091628 1.312606 0.000000 14 H 3.737569 1.073044 2.073336 0.000000 15 H 5.348269 2.084659 1.070206 2.418204 0.000000 16 H 5.822565 2.088439 1.073491 3.039805 1.822175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718483 -1.006440 -0.434265 2 1 0 -0.679331 -0.729662 -1.477273 3 1 0 -1.189821 -1.980318 -0.387069 4 6 0 0.707145 -1.106575 0.153619 5 1 0 1.366846 -1.658984 -0.495990 6 1 0 0.642108 -1.694329 1.069207 7 6 0 -1.559056 -0.019349 0.346725 8 6 0 -1.979631 1.068759 -0.170490 9 1 0 -1.674390 -0.268794 1.394592 10 1 0 -1.708734 1.375360 -1.143018 11 1 0 -2.746911 1.663558 0.263282 12 6 0 1.271210 0.270050 0.423807 13 6 0 2.254979 0.847161 -0.225868 14 1 0 0.761606 0.791198 1.211291 15 1 0 2.593352 1.831334 0.023632 16 1 0 2.778289 0.348995 -1.019820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8891214 2.3157549 1.8674707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.7884285412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.680080902 A.U. after 13 cycles Convg = 0.6555D-08 -V/T = 2.0007 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 -0.000033131 -0.004339970 -0.002114796 2 1 -0.001585633 -0.001756789 0.003980823 3 1 0.000970229 0.001372388 -0.002226732 4 6 0.001738937 -0.004621165 -0.004550618 5 1 0.005051138 0.002182432 0.003804858 6 1 -0.004747224 -0.004228449 0.002885729 7 6 0.035140833 -0.023103448 -0.047618341 8 6 -0.032284899 0.030429235 0.036773986 9 1 -0.000745456 0.014217300 0.002864457 10 1 0.011504883 0.003763417 0.011996811 11 1 -0.015241901 -0.011394938 -0.001090558 12 6 -0.002006132 0.003248919 -0.008250619 13 6 0.004295626 -0.001510437 -0.001555225 14 1 -0.001548324 -0.003674332 0.002378950 15 1 -0.001542802 -0.000641945 0.001938422 16 1 0.001033856 0.000057783 0.000782853 ------------------------------------------------------------------- Cartesian Forces: Max 0.047618341 RMS 0.013344900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062704884 RMS 0.009778656 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 5.01D-03 DEPred=-1.35D-02 R=-3.72D-01 Trust test=-3.72D-01 RLast= 7.00D-01 DXMaxT set to 1.36D+00 ITU= -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00235 0.00237 0.00270 0.00485 Eigenvalues --- 0.01472 0.03069 0.03111 0.03744 0.04071 Eigenvalues --- 0.05297 0.05453 0.06720 0.08865 0.09715 Eigenvalues --- 0.10162 0.11516 0.12807 0.14187 0.15052 Eigenvalues --- 0.15824 0.16009 0.16170 0.16992 0.20659 Eigenvalues --- 0.22469 0.22933 0.27414 0.28695 0.29898 Eigenvalues --- 0.31441 0.31790 0.31873 0.32311 0.33358 Eigenvalues --- 0.33810 0.33876 0.33935 0.34121 0.40393 Eigenvalues --- 0.60510 0.83569 RFO step: Lambda=-5.06553606D-03 EMin= 2.28831530D-03 Quartic linear search produced a step of -0.59852. Iteration 1 RMS(Cart)= 0.19099451 RMS(Int)= 0.00863653 Iteration 2 RMS(Cart)= 0.01444254 RMS(Int)= 0.00108318 Iteration 3 RMS(Cart)= 0.00010979 RMS(Int)= 0.00108006 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00108006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04056 0.00241 0.00355 0.00770 0.01124 2.05180 R2 2.04652 0.00275 0.00517 0.00831 0.01349 2.06000 R3 2.92025 0.00980 0.02310 0.00128 0.02439 2.94464 R4 2.86021 0.00404 -0.03014 0.02258 -0.00756 2.85265 R5 2.03736 0.00487 0.00953 0.00633 0.01585 2.05321 R6 2.05970 -0.00165 -0.01222 0.00442 -0.00781 2.05190 R7 2.85734 -0.00103 -0.01413 0.01248 -0.00165 2.85569 R8 2.41144 0.06270 0.05617 0.02271 0.07889 2.49033 R9 2.04715 -0.00453 -0.01804 0.01188 -0.00617 2.04098 R10 1.99382 0.01600 0.01684 0.01876 0.03559 2.02941 R11 2.00939 0.00975 0.02481 -0.00495 0.01987 2.02926 R12 2.48047 0.00332 0.00175 0.00791 0.00966 2.49013 R13 2.02776 0.00073 0.00621 -0.00281 0.00340 2.03116 R14 2.02240 0.00231 0.00420 0.00499 0.00919 2.03159 R15 2.02860 0.00119 0.00445 -0.00039 0.00406 2.03266 A1 1.86333 0.00331 0.01404 0.00323 0.01704 1.88036 A2 1.92903 -0.00468 -0.01422 -0.01564 -0.03002 1.89901 A3 1.92984 -0.00443 -0.00631 0.00746 0.00136 1.93121 A4 1.90357 -0.00427 -0.00641 -0.01464 -0.02142 1.88215 A5 1.89893 -0.00566 -0.01997 0.01675 -0.00306 1.89586 A6 1.93725 0.01515 0.03216 0.00304 0.03521 1.97246 A7 1.94817 -0.00741 -0.03828 -0.03460 -0.07212 1.87605 A8 1.87493 0.00070 0.02476 0.00735 0.03191 1.90684 A9 1.93172 0.01231 0.01192 0.03427 0.04628 1.97799 A10 1.84041 0.00377 0.03443 0.00676 0.04131 1.88172 A11 1.92399 -0.00340 -0.02250 -0.00527 -0.02695 1.89704 A12 1.94240 -0.00657 -0.00986 -0.01029 -0.02110 1.92130 A13 2.12939 0.01179 0.07505 -0.03667 0.03838 2.16777 A14 1.99114 -0.00021 0.01590 0.00086 0.01676 2.00790 A15 2.13740 -0.00287 -0.02131 0.02044 0.00237 2.13977 A16 2.15251 -0.00067 0.02171 -0.06225 -0.03731 2.11520 A17 1.98094 0.00446 0.00333 0.04065 0.04724 2.02818 A18 2.20364 -0.00740 -0.03574 -0.00531 -0.04110 2.16254 A19 1.97811 0.00828 0.03597 0.01726 0.05319 2.03131 A20 2.10092 -0.00087 0.00006 -0.01163 -0.01161 2.08931 A21 2.12457 -0.00002 0.00055 0.00356 0.00410 2.12867 A22 2.12632 0.00028 0.00011 -0.00021 -0.00011 2.12621 A23 2.03203 -0.00024 -0.00051 -0.00320 -0.00372 2.02830 A24 4.12053 0.01157 0.09095 -0.03581 0.05514 4.17567 A25 3.03265 0.01000 0.14735 0.00353 0.15088 3.18353 D1 -0.80722 0.00003 0.05919 -0.19099 -0.13183 -0.93905 D2 -2.81665 -0.00096 0.02503 -0.18498 -0.15977 -2.97642 D3 1.34272 -0.00075 0.01305 -0.19766 -0.18524 1.15748 D4 1.23617 -0.00121 0.06430 -0.20487 -0.14026 1.09590 D5 -0.77327 -0.00220 0.03014 -0.19886 -0.16820 -0.94147 D6 -2.89708 -0.00199 0.01816 -0.21154 -0.19367 -3.09075 D7 -2.95508 -0.00157 0.05513 -0.19166 -0.13641 -3.09149 D8 1.31867 -0.00256 0.02097 -0.18565 -0.16435 1.15432 D9 -0.80514 -0.00235 0.00899 -0.19833 -0.18982 -0.99496 D10 -0.15552 0.00434 0.07303 0.02508 0.09801 -0.05751 D11 3.09502 -0.00566 -0.07433 0.02156 -0.05287 3.04215 D12 -2.19661 0.00623 0.07122 0.00695 0.07837 -2.11824 D13 1.05393 -0.00376 -0.07613 0.00342 -0.07251 0.98142 D14 1.99187 0.00581 0.07281 0.01244 0.08515 2.07702 D15 -1.04078 -0.00419 -0.07454 0.00891 -0.06573 -1.10650 D16 -1.93083 0.00241 0.03096 -0.03042 0.00044 -1.93039 D17 1.17612 0.00273 0.04716 -0.01995 0.02726 1.20338 D18 0.23304 -0.00084 -0.02429 -0.05435 -0.07888 0.15416 D19 -2.94320 -0.00052 -0.00810 -0.04389 -0.05206 -2.99526 D20 2.26874 -0.00230 -0.00179 -0.05554 -0.05724 2.21150 D21 -0.90749 -0.00197 0.01440 -0.04508 -0.03042 -0.93791 D22 -0.08016 0.01410 0.02948 0.00573 0.03897 -0.04119 D23 2.88226 0.02122 0.21213 0.00145 0.20982 3.09208 D24 2.97851 0.00608 0.16476 -0.01353 0.15515 3.13366 D25 3.13460 -0.00069 -0.00953 0.00650 -0.00315 3.13145 D26 -0.03277 0.00064 0.01144 0.01396 0.02528 -0.00748 D27 0.02987 -0.00119 -0.02690 -0.00516 -0.03195 -0.00208 D28 -3.13749 0.00014 -0.00593 0.00230 -0.00352 -3.14101 Item Value Threshold Converged? Maximum Force 0.062705 0.000450 NO RMS Force 0.009779 0.000300 NO Maximum Displacement 0.515429 0.001800 NO RMS Displacement 0.191284 0.001200 NO Predicted change in Energy=-7.413471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317468 -0.544754 0.259562 2 1 0 -1.905767 -0.404873 1.254460 3 1 0 -1.762293 0.098762 -0.423081 4 6 0 -2.081777 -2.021452 -0.178520 5 1 0 -1.020585 -2.228489 -0.071188 6 1 0 -2.336559 -2.128423 -1.228587 7 6 0 -3.772358 -0.143738 0.224250 8 6 0 -4.457144 0.253274 1.277867 9 1 0 -4.228302 -0.163054 -0.754643 10 1 0 -4.033541 0.287070 2.264133 11 1 0 -5.479199 0.570675 1.189610 12 6 0 -2.856387 -3.021778 0.647893 13 6 0 -2.299418 -3.864101 1.494450 14 1 0 -3.923974 -3.019680 0.523218 15 1 0 -2.882060 -4.557232 2.073995 16 1 0 -1.234992 -3.894999 1.646246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085766 0.000000 3 H 1.090108 1.757378 0.000000 4 C 1.558237 2.167428 2.158053 0.000000 5 H 2.150875 2.422079 2.467804 1.086514 0.000000 6 H 2.173237 3.053151 2.437001 1.085817 1.755385 7 C 1.509558 2.147949 2.125607 2.558534 3.464928 8 C 2.500401 2.635000 3.190505 3.596917 4.448486 9 H 2.196723 3.080445 2.501936 2.897090 3.875898 10 H 2.766793 2.454719 3.523514 3.886543 4.567239 11 H 3.479326 3.704768 4.079076 4.487023 5.413332 12 C 2.564543 2.849525 3.475888 1.511168 2.125218 13 C 3.541658 3.489816 4.435055 2.498309 2.600359 14 H 2.962370 3.383060 3.910631 2.209657 3.067404 15 H 4.439697 4.343601 5.400699 3.484889 3.672866 16 H 3.784018 3.575531 4.528829 2.748999 2.402667 6 7 8 9 10 6 H 0.000000 7 C 2.848021 0.000000 8 C 4.056066 1.317823 0.000000 9 H 2.768752 1.080042 2.087293 0.000000 10 H 4.573122 2.101174 1.073919 3.058357 0.000000 11 H 4.796768 2.087010 1.073838 2.425535 1.823446 12 C 2.142307 3.049850 3.699358 3.467212 3.866058 13 C 3.229379 4.198102 4.653543 4.740966 4.564189 14 H 2.526469 2.895412 3.400881 3.144178 3.738635 15 H 4.135666 4.867557 5.124029 5.396513 4.982903 16 H 3.549494 4.746815 5.265561 5.352718 5.069849 11 12 13 14 15 11 H 0.000000 12 C 4.480883 0.000000 13 C 5.465452 1.317719 0.000000 14 H 3.969062 1.074844 2.072564 0.000000 15 H 5.815728 2.095721 1.075069 2.419619 0.000000 16 H 6.177706 2.094790 1.075639 3.042696 1.826021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672296 -0.942188 -0.457353 2 1 0 -0.557270 -0.569287 -1.470566 3 1 0 -1.066169 -1.956745 -0.519587 4 6 0 0.732307 -1.015714 0.213310 5 1 0 1.374677 -1.602321 -0.437663 6 1 0 0.650005 -1.541100 1.159985 7 6 0 -1.651294 -0.091489 0.315072 8 6 0 -2.227519 0.993319 -0.162226 9 1 0 -1.892897 -0.455187 1.302919 10 1 0 -2.012156 1.380100 -1.140653 11 1 0 -2.951842 1.537740 0.414047 12 6 0 1.365901 0.339711 0.425464 13 6 0 2.420062 0.770241 -0.237690 14 1 0 0.904917 0.972475 1.161937 15 1 0 2.840176 1.745138 -0.067828 16 1 0 2.907594 0.165901 -0.982059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4687734 2.0096603 1.7088149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.7310616240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691397324 A.U. after 12 cycles Convg = 0.3987D-08 -V/T = 2.0020 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 0.000334455 -0.003081730 -0.001195090 2 1 -0.002324681 -0.000349083 -0.000891881 3 1 -0.000375576 -0.001296073 0.001885638 4 6 0.003824689 0.000673817 0.002250908 5 1 -0.000910792 -0.000381716 -0.002615471 6 1 -0.000947619 0.000131307 0.000003332 7 6 0.003621050 0.002972846 0.001539483 8 6 -0.003325217 -0.000139821 -0.004669402 9 1 -0.000883894 -0.000027999 0.003045381 10 1 0.001409560 -0.000003068 -0.000769307 11 1 -0.000576707 -0.001100940 0.000981911 12 6 0.001042121 0.000538968 0.001262843 13 6 -0.000829878 0.000393675 -0.000091574 14 1 0.000017044 0.000985748 0.000301890 15 1 0.000490043 0.000800831 -0.000890976 16 1 -0.000564596 -0.000116761 -0.000147686 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669402 RMS 0.001651229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005389412 RMS 0.001408804 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 DE= -6.30D-03 DEPred=-7.41D-03 R= 8.50D-01 SS= 1.41D+00 RLast= 7.33D-01 DXNew= 2.2890D+00 2.1992D+00 Trust test= 8.50D-01 RLast= 7.33D-01 DXMaxT set to 2.20D+00 ITU= 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00237 0.00238 0.00296 0.00479 Eigenvalues --- 0.01417 0.03047 0.03087 0.03493 0.03929 Eigenvalues --- 0.05325 0.05340 0.06752 0.09158 0.10016 Eigenvalues --- 0.10838 0.11061 0.12989 0.14622 0.15196 Eigenvalues --- 0.15776 0.16008 0.16159 0.17043 0.21171 Eigenvalues --- 0.22591 0.23005 0.27287 0.28825 0.30072 Eigenvalues --- 0.31420 0.31807 0.31889 0.32326 0.33452 Eigenvalues --- 0.33847 0.33881 0.34121 0.34312 0.40266 Eigenvalues --- 0.60636 0.82838 RFO step: Lambda=-3.39208977D-03 EMin= 2.09586400D-03 Quartic linear search produced a step of 0.01099. Iteration 1 RMS(Cart)= 0.14235436 RMS(Int)= 0.01491491 Iteration 2 RMS(Cart)= 0.01933988 RMS(Int)= 0.00177348 Iteration 3 RMS(Cart)= 0.00048013 RMS(Int)= 0.00169857 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00169857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05180 -0.00174 0.00006 -0.02068 -0.02062 2.03118 R2 2.06000 -0.00214 0.00005 -0.02131 -0.02125 2.03875 R3 2.94464 -0.00257 -0.00016 -0.02846 -0.02862 2.91602 R4 2.85265 0.00021 0.00047 0.03260 0.03307 2.88572 R5 2.05321 -0.00108 0.00000 -0.02595 -0.02595 2.02726 R6 2.05190 0.00021 0.00014 0.00867 0.00881 2.06070 R7 2.85569 -0.00156 0.00024 0.00715 0.00739 2.86309 R8 2.49033 -0.00264 -0.00016 -0.00545 -0.00561 2.48471 R9 2.04098 -0.00239 0.00026 0.01293 0.01320 2.05418 R10 2.02941 -0.00015 0.00008 -0.03263 -0.03255 1.99687 R11 2.02926 0.00014 -0.00024 -0.02489 -0.02513 2.00413 R12 2.49013 -0.00180 0.00007 -0.01087 -0.01080 2.47933 R13 2.03116 -0.00005 -0.00008 -0.01354 -0.01361 2.01755 R14 2.03159 -0.00126 0.00002 -0.01527 -0.01525 2.01634 R15 2.03266 -0.00058 -0.00004 -0.01360 -0.01364 2.01902 A1 1.88036 0.00001 -0.00007 -0.00772 -0.00799 1.87238 A2 1.89901 0.00072 -0.00007 0.01698 0.01679 1.91580 A3 1.93121 -0.00030 0.00013 0.00461 0.00470 1.93590 A4 1.88215 0.00030 -0.00012 0.00490 0.00506 1.88721 A5 1.89586 0.00045 0.00033 0.02903 0.02933 1.92520 A6 1.97246 -0.00112 -0.00020 -0.04636 -0.04646 1.92600 A7 1.87605 0.00300 -0.00009 0.07137 0.07233 1.94838 A8 1.90684 0.00052 -0.00010 -0.04373 -0.04323 1.86361 A9 1.97799 -0.00539 0.00029 -0.06309 -0.06269 1.91530 A10 1.88172 -0.00121 -0.00018 -0.03831 -0.03812 1.84360 A11 1.89704 0.00152 0.00012 0.02424 0.02504 1.92208 A12 1.92130 0.00174 -0.00005 0.05074 0.04850 1.96981 A13 2.16777 0.00294 -0.00096 -0.01726 -0.01822 2.14956 A14 2.00790 0.00054 -0.00011 0.05689 0.05678 2.06468 A15 2.13977 -0.00257 0.00042 -0.02260 -0.02965 2.11012 A16 2.11520 0.00209 -0.00081 0.03007 0.02143 2.13664 A17 2.02818 0.00048 0.00046 -0.00589 -0.01281 2.01537 A18 2.16254 0.00103 0.00020 0.06036 0.06049 2.22303 A19 2.03131 -0.00105 -0.00008 -0.05200 -0.05214 1.97916 A20 2.08931 0.00002 -0.00013 -0.00852 -0.00872 2.08059 A21 2.12867 -0.00037 0.00004 -0.00374 -0.00377 2.12490 A22 2.12621 0.00024 0.00000 -0.00010 -0.00016 2.12605 A23 2.02830 0.00013 -0.00003 0.00389 0.00380 2.03210 A24 4.17567 0.00348 -0.00106 0.03963 0.03856 4.21423 A25 3.18353 -0.00048 -0.00105 -0.20363 -0.20468 2.97885 D1 -0.93905 -0.00108 -0.00254 -0.15985 -0.16245 -1.10150 D2 -2.97642 -0.00157 -0.00222 -0.13060 -0.13186 -3.10829 D3 1.15748 -0.00044 -0.00228 -0.11967 -0.12297 1.03452 D4 1.09590 -0.00052 -0.00272 -0.15731 -0.16009 0.93582 D5 -0.94147 -0.00101 -0.00240 -0.12807 -0.12950 -1.07097 D6 -3.09075 0.00011 -0.00246 -0.11714 -0.12060 3.07183 D7 -3.09149 -0.00045 -0.00251 -0.14637 -0.14883 3.04286 D8 1.15432 -0.00094 -0.00219 -0.11712 -0.11825 1.03608 D9 -0.99496 0.00019 -0.00225 -0.10619 -0.10935 -1.10431 D10 -0.05751 -0.00014 -0.00026 -0.08786 -0.08813 -0.14564 D11 3.04215 0.00034 0.00078 0.11577 0.11655 -3.12449 D12 -2.11824 -0.00025 -0.00045 -0.09877 -0.09942 -2.21766 D13 0.98142 0.00023 0.00060 0.10486 0.10525 1.08667 D14 2.07702 -0.00023 -0.00040 -0.09549 -0.09567 1.98135 D15 -1.10650 0.00025 0.00065 0.10814 0.10900 -0.99750 D16 -1.93039 -0.00128 -0.00056 -0.08687 -0.08806 -2.01845 D17 1.20338 -0.00154 -0.00057 -0.11034 -0.11135 1.09203 D18 0.15416 0.00014 -0.00042 -0.02024 -0.02104 0.13311 D19 -2.99526 -0.00011 -0.00042 -0.04371 -0.04433 -3.03959 D20 2.21150 0.00058 -0.00060 -0.02303 -0.02289 2.18861 D21 -0.93791 0.00032 -0.00060 -0.04650 -0.04618 -0.98409 D22 -0.04119 0.00139 -0.00011 0.05409 0.05290 0.01171 D23 3.09208 0.00190 -0.00159 0.29074 0.29023 -2.90087 D24 3.13366 0.00049 -0.00132 0.22580 0.22183 -2.92770 D25 3.13145 -0.00001 0.00014 0.00599 0.00600 3.13745 D26 -0.00748 -0.00025 0.00007 -0.01465 -0.01472 -0.02220 D27 -0.00208 0.00026 0.00014 0.03037 0.03065 0.02857 D28 -3.14101 0.00001 0.00007 0.00972 0.00993 -3.13109 Item Value Threshold Converged? Maximum Force 0.005389 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.613761 0.001800 NO RMS Displacement 0.149899 0.001200 NO Predicted change in Energy=-2.434148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251372 -0.520104 0.267829 2 1 0 -1.885990 -0.409822 1.272637 3 1 0 -1.643806 0.108022 -0.364834 4 6 0 -2.074291 -1.981652 -0.194401 5 1 0 -1.039628 -2.262975 -0.228835 6 1 0 -2.426556 -2.030637 -1.225249 7 6 0 -3.718431 -0.107065 0.172724 8 6 0 -4.457309 0.169721 1.224528 9 1 0 -4.214871 -0.187113 -0.791000 10 1 0 -4.051779 0.125912 2.199326 11 1 0 -5.513857 0.245887 1.173057 12 6 0 -2.835667 -2.907263 0.732433 13 6 0 -2.338080 -3.829221 1.522216 14 1 0 -3.889604 -2.736776 0.729965 15 1 0 -2.961409 -4.431765 2.144224 16 1 0 -1.289175 -4.027941 1.565046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074852 0.000000 3 H 1.078861 1.734395 0.000000 4 C 1.543093 2.158311 2.140350 0.000000 5 H 2.180045 2.530795 2.450541 1.072780 0.000000 6 H 2.131122 3.026333 2.434517 1.090476 1.723482 7 C 1.527059 2.158544 2.153904 2.520328 3.461962 8 C 2.501458 2.636260 3.231977 3.510063 4.439687 9 H 2.255511 3.119597 2.622803 2.856288 3.835023 10 H 2.718361 2.415866 3.517609 3.752628 4.547065 11 H 3.471309 3.687993 4.166702 4.320009 5.317745 12 C 2.501157 2.725972 3.422933 1.515081 2.136563 13 C 3.539952 3.458174 4.420956 2.535719 2.684266 14 H 2.794819 3.118282 3.786168 2.172563 3.044035 15 H 4.396147 4.253495 5.351739 3.501314 3.745438 16 H 3.861802 3.678652 4.577815 2.810580 2.528911 6 7 8 9 10 6 H 0.000000 7 C 2.706178 0.000000 8 C 3.868713 1.314854 0.000000 9 H 2.604846 1.087026 2.061179 0.000000 10 H 4.361166 2.067006 1.056696 3.011085 0.000000 11 H 4.523921 2.085376 1.060539 2.394237 1.790334 12 C 2.183658 2.988922 3.512792 3.409144 3.582018 13 C 3.285011 4.192963 4.535558 4.705131 4.363292 14 H 2.542048 2.693547 3.002434 2.986623 3.221848 15 H 4.171910 4.812787 4.925163 5.310723 4.686615 16 H 3.615053 4.817999 5.270047 5.372393 5.028796 11 12 13 14 15 11 H 0.000000 12 C 4.160433 0.000000 13 C 5.178221 1.312005 0.000000 14 H 3.425026 1.067640 2.056289 0.000000 15 H 5.416510 2.081603 1.067002 2.394715 0.000000 16 H 6.022225 2.083459 1.068422 3.021043 1.815182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666646 -0.969559 -0.492582 2 1 0 -0.511464 -0.575357 -1.480423 3 1 0 -1.042507 -1.974669 -0.604041 4 6 0 0.679555 -1.040857 0.258281 5 1 0 1.363711 -1.715008 -0.219535 6 1 0 0.471940 -1.476951 1.235960 7 6 0 -1.664018 -0.114044 0.285397 8 6 0 -2.117313 1.039779 -0.152849 9 1 0 -1.897279 -0.396800 1.308756 10 1 0 -1.809304 1.424099 -1.087747 11 1 0 -2.634223 1.722341 0.472975 12 6 0 1.289033 0.343287 0.348572 13 6 0 2.409237 0.757146 -0.194769 14 1 0 0.693067 1.033572 0.903718 15 1 0 2.754332 1.759713 -0.075346 16 1 0 3.032642 0.104544 -0.766610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3081250 2.1244635 1.7620355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 219.6065972787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.686884376 A.U. after 13 cycles Convg = 0.3716D-08 -V/T = 2.0013 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 -0.005700402 0.008077334 -0.009130613 2 1 -0.001212699 0.000815028 0.006583901 3 1 0.001989018 0.004581233 -0.003724779 4 6 -0.005458594 -0.004348479 0.000855080 5 1 0.009727572 0.001255657 0.003522810 6 1 -0.004762068 -0.006316103 0.004415431 7 6 0.000069193 -0.007660794 -0.000528382 8 6 0.001463873 -0.014777763 -0.004825705 9 1 0.010026108 0.003073135 0.002690775 10 1 0.006350687 0.005343453 0.013374267 11 1 -0.009595330 0.010014452 -0.003392032 12 6 -0.005119759 0.002924749 -0.011094098 13 6 0.005712248 0.001093492 -0.003845765 14 1 -0.005775671 -0.000903074 0.000916977 15 1 -0.002823362 -0.001574422 0.003659894 16 1 0.005109186 -0.001597898 0.000522240 ------------------------------------------------------------------- Cartesian Forces: Max 0.014777763 RMS 0.005900890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014553401 RMS 0.005179367 Search for a local minimum. Step number 14 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 14 13 DE= 4.51D-03 DEPred=-2.43D-03 R=-1.85D+00 Trust test=-1.85D+00 RLast= 6.86D-01 DXMaxT set to 1.10D+00 ITU= -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.00240 0.00355 0.01376 Eigenvalues --- 0.02031 0.03073 0.03113 0.03934 0.04280 Eigenvalues --- 0.05376 0.05476 0.06798 0.08797 0.09670 Eigenvalues --- 0.10844 0.12583 0.13363 0.14240 0.15412 Eigenvalues --- 0.15801 0.16005 0.16119 0.17881 0.21601 Eigenvalues --- 0.22457 0.22747 0.28232 0.28620 0.29880 Eigenvalues --- 0.31762 0.31834 0.31951 0.32628 0.33773 Eigenvalues --- 0.33834 0.33886 0.34031 0.34623 0.40674 Eigenvalues --- 0.60616 0.83106 RFO step: Lambda=-2.47098333D-03 EMin= 1.94822670D-03 Quartic linear search produced a step of -0.78155. Iteration 1 RMS(Cart)= 0.14650952 RMS(Int)= 0.02120324 Iteration 2 RMS(Cart)= 0.02158387 RMS(Int)= 0.00268763 Iteration 3 RMS(Cart)= 0.00106834 RMS(Int)= 0.00247482 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00247482 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00247482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03118 0.00583 0.01612 -0.00116 0.01496 2.04614 R2 2.03875 0.00597 0.01661 -0.00443 0.01218 2.05093 R3 2.91602 0.00889 0.02237 0.00360 0.02596 2.94199 R4 2.88572 -0.00953 -0.02585 -0.01450 -0.04035 2.84537 R5 2.02726 0.00894 0.02028 0.00557 0.02585 2.05311 R6 2.06070 -0.00235 -0.00688 -0.00402 -0.01090 2.04980 R7 2.86309 -0.00453 -0.00578 -0.01547 -0.02125 2.84184 R8 2.48471 0.00525 0.00439 -0.02116 -0.01677 2.46794 R9 2.05418 -0.00719 -0.01032 -0.02041 -0.03073 2.02345 R10 1.99687 0.01455 0.02544 0.02373 0.04916 2.04603 R11 2.00413 0.01044 0.01964 0.01294 0.03258 2.03671 R12 2.47933 0.00470 0.00844 -0.00074 0.00770 2.48703 R13 2.01755 0.00556 0.01064 0.00534 0.01598 2.03353 R14 2.01634 0.00467 0.01192 -0.00108 0.01084 2.02718 R15 2.01902 0.00533 0.01066 0.00283 0.01349 2.03252 A1 1.87238 0.00156 0.00624 0.01027 0.01630 1.88867 A2 1.91580 -0.00088 -0.01312 0.00019 -0.01261 1.90319 A3 1.93590 -0.00333 -0.00367 -0.01797 -0.02173 1.91418 A4 1.88721 -0.00054 -0.00395 0.00296 -0.00083 1.88637 A5 1.92520 -0.00311 -0.02293 -0.00989 -0.03305 1.89215 A6 1.92600 0.00620 0.03631 0.01474 0.05118 1.97718 A7 1.94838 -0.00815 -0.05653 0.02243 -0.03471 1.91367 A8 1.86361 0.00244 0.03379 0.00305 0.03694 1.90054 A9 1.91530 0.01228 0.04900 -0.02048 0.02873 1.94403 A10 1.84360 0.00389 0.02979 0.00493 0.03437 1.87798 A11 1.92208 -0.00181 -0.01957 0.01430 -0.00573 1.91635 A12 1.96981 -0.00933 -0.03791 -0.02322 -0.05982 1.90999 A13 2.14956 0.00587 0.01424 0.06429 0.07853 2.22809 A14 2.06468 -0.00942 -0.04438 0.00640 -0.03798 2.02670 A15 2.11012 0.00255 0.02318 -0.02368 -0.01208 2.09804 A16 2.13664 -0.00240 -0.01675 0.04081 0.01230 2.14894 A17 2.01537 0.00166 0.01001 0.01518 0.01366 2.02904 A18 2.22303 -0.01131 -0.04727 -0.01493 -0.06216 2.16088 A19 1.97916 0.00762 0.04075 0.01012 0.05091 2.03008 A20 2.08059 0.00369 0.00682 0.00419 0.01106 2.09165 A21 2.12490 -0.00079 0.00294 -0.00500 -0.00204 2.12287 A22 2.12605 0.00107 0.00012 0.00405 0.00419 2.13024 A23 2.03210 -0.00027 -0.00297 0.00091 -0.00203 2.03006 A24 4.21423 -0.00355 -0.03014 0.07069 0.04055 4.25479 A25 2.97885 0.00368 0.15997 -0.11650 0.04346 3.02231 D1 -1.10150 -0.00075 0.12696 -0.18046 -0.05342 -1.15492 D2 -3.10829 -0.00259 0.10306 -0.19972 -0.09713 3.07777 D3 1.03452 0.00001 0.09610 -0.16138 -0.06470 0.96981 D4 0.93582 0.00033 0.12512 -0.16639 -0.04134 0.89447 D5 -1.07097 -0.00152 0.10121 -0.18565 -0.08506 -1.15603 D6 3.07183 0.00108 0.09426 -0.14732 -0.05263 3.01920 D7 3.04286 -0.00009 0.11632 -0.16779 -0.05144 2.99143 D8 1.03608 -0.00194 0.09242 -0.18705 -0.09515 0.94093 D9 -1.10431 0.00066 0.08546 -0.14872 -0.06272 -1.16703 D10 -0.14564 0.00085 0.06888 -0.05463 0.01451 -0.13113 D11 -3.12449 -0.00283 -0.09109 0.06187 -0.02895 3.12975 D12 -2.21766 0.00300 0.07770 -0.04974 0.02774 -2.18992 D13 1.08667 -0.00068 -0.08226 0.06676 -0.01572 1.07095 D14 1.98135 0.00171 0.07477 -0.05648 0.01825 1.99960 D15 -0.99750 -0.00197 -0.08519 0.06003 -0.02521 -1.02271 D16 -2.01845 0.00281 0.06882 -0.08132 -0.01227 -2.03072 D17 1.09203 0.00271 0.08702 -0.10514 -0.01808 1.07395 D18 0.13311 -0.00038 0.01645 -0.05731 -0.04066 0.09245 D19 -3.03959 -0.00048 0.03465 -0.08113 -0.04647 -3.08606 D20 2.18861 -0.00263 0.01789 -0.05630 -0.03856 2.15006 D21 -0.98409 -0.00273 0.03609 -0.08012 -0.04437 -1.02845 D22 0.01171 0.00185 -0.04134 0.13073 0.09025 0.10196 D23 -2.90087 -0.00809 -0.22683 -0.04432 -0.27201 3.11030 D24 -2.92770 -0.00876 -0.17337 -0.16718 -0.33828 3.01721 D25 3.13745 -0.00123 -0.00469 -0.01485 -0.01941 3.11804 D26 -0.02220 -0.00020 0.01150 -0.01757 -0.00593 -0.02813 D27 0.02857 -0.00117 -0.02395 0.01012 -0.01397 0.01460 D28 -3.13109 -0.00013 -0.00776 0.00741 -0.00049 -3.13157 Item Value Threshold Converged? Maximum Force 0.014553 0.000450 NO RMS Force 0.005179 0.000300 NO Maximum Displacement 0.725658 0.001800 NO RMS Displacement 0.157668 0.001200 NO Predicted change in Energy=-2.091876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304106 -0.559950 0.315703 2 1 0 -1.970903 -0.477340 1.342613 3 1 0 -1.673775 0.075961 -0.297642 4 6 0 -2.117981 -2.029921 -0.162074 5 1 0 -1.059143 -2.270389 -0.199959 6 1 0 -2.512067 -2.124791 -1.168197 7 6 0 -3.724326 -0.072730 0.202823 8 6 0 -4.532518 0.261990 1.172548 9 1 0 -4.155177 -0.098759 -0.777090 10 1 0 -4.173955 0.295103 2.193626 11 1 0 -5.531775 0.629888 1.005961 12 6 0 -2.827497 -2.995771 0.746360 13 6 0 -2.213351 -3.912590 1.463528 14 1 0 -3.895443 -2.885480 0.819217 15 1 0 -2.752822 -4.570393 2.117005 16 1 0 -1.146986 -4.047620 1.425243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082770 0.000000 3 H 1.085308 1.756378 0.000000 4 C 1.556833 2.167077 2.156487 0.000000 5 H 2.177485 2.534927 2.427482 1.086461 0.000000 6 H 2.166550 3.051413 2.510759 1.084707 1.752048 7 C 1.505706 2.130099 2.115971 2.558142 3.477807 8 C 2.524993 2.671592 3.220012 3.586650 4.512322 9 H 2.198490 3.067167 2.533328 2.873639 3.825504 10 H 2.784608 2.484820 3.536289 3.896420 4.691806 11 H 3.508563 3.744208 4.109790 4.482508 5.465371 12 C 2.528365 2.726127 3.443335 1.503838 2.132785 13 C 3.544846 3.445917 4.393336 2.489200 2.606954 14 H 2.862511 3.126809 3.866952 2.203244 3.075980 15 H 4.419240 4.238415 5.346351 3.471486 3.677892 16 H 3.838469 3.665046 4.499973 2.744725 2.409885 6 7 8 9 10 6 H 0.000000 7 C 2.749587 0.000000 8 C 3.906154 1.305978 0.000000 9 H 2.637724 1.070765 2.018319 0.000000 10 H 4.463140 2.073828 1.082711 2.996770 0.000000 11 H 4.629672 2.098946 1.077782 2.367534 1.834748 12 C 2.126883 3.105464 3.701587 3.532182 3.838930 13 C 3.195533 4.314736 4.784383 4.830773 4.699116 14 H 2.538148 2.884578 3.230678 3.222029 3.476015 15 H 4.102619 4.983662 5.235574 5.507984 5.069373 16 H 3.505231 4.892519 5.486203 5.430744 5.349037 11 12 13 14 15 11 H 0.000000 12 C 4.530554 0.000000 13 C 5.644060 1.316078 0.000000 14 H 3.882045 1.076095 2.073530 0.000000 15 H 5.999993 2.088942 1.072737 2.414284 0.000000 16 H 6.425048 2.095563 1.075561 3.044971 1.824975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636370 -0.918143 -0.483784 2 1 0 -0.478630 -0.482008 -1.462199 3 1 0 -0.982232 -1.937975 -0.618749 4 6 0 0.721434 -0.965017 0.276412 5 1 0 1.395983 -1.654981 -0.222919 6 1 0 0.549837 -1.341872 1.278970 7 6 0 -1.702396 -0.147470 0.248884 8 6 0 -2.273665 0.968645 -0.116518 9 1 0 -1.949507 -0.500212 1.229214 10 1 0 -2.061007 1.396910 -1.087924 11 1 0 -3.053509 1.445582 0.454436 12 6 0 1.353028 0.397479 0.355299 13 6 0 2.502621 0.705378 -0.206571 14 1 0 0.794039 1.152760 0.879763 15 1 0 2.911135 1.695434 -0.145992 16 1 0 3.085982 -0.018869 -0.746930 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9239583 1.9438360 1.6698722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.8721218294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690565825 A.U. after 12 cycles Convg = 0.4168D-08 -V/T = 2.0016 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 0.001860699 0.002829939 0.001928766 2 1 0.001571842 -0.000102967 0.000449725 3 1 0.001451351 0.000804176 0.000296799 4 6 -0.003279613 0.002275119 -0.000381715 5 1 -0.001583719 0.001635576 0.000562475 6 1 -0.000018754 0.000914500 -0.001941925 7 6 -0.006536283 -0.016172536 -0.015042546 8 6 0.003903808 0.015441578 0.024051393 9 1 0.004615780 0.002457550 -0.009478788 10 1 -0.005052615 -0.001520734 -0.002895801 11 1 0.002330999 -0.005740619 -0.000721510 12 6 0.000955617 -0.001402369 0.003210187 13 6 -0.000598529 -0.001381894 0.000282585 14 1 0.000972820 0.000379112 -0.000810563 15 1 0.000036099 -0.000646531 0.000469876 16 1 -0.000629503 0.000230100 0.000021043 ------------------------------------------------------------------- Cartesian Forces: Max 0.024051393 RMS 0.005810018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016537866 RMS 0.003516530 Search for a local minimum. Step number 15 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 15 13 DE= 8.31D-04 DEPred=-2.09D-03 R=-3.97D-01 Trust test=-3.97D-01 RLast= 7.32D-01 DXMaxT set to 5.50D-01 ITU= -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60188. Iteration 1 RMS(Cart)= 0.09054174 RMS(Int)= 0.00366948 Iteration 2 RMS(Cart)= 0.00482181 RMS(Int)= 0.00012135 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00012102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04614 0.00090 0.00341 0.00000 0.00341 2.04955 R2 2.05093 0.00115 0.00546 0.00000 0.00546 2.05639 R3 2.94199 -0.00282 0.00160 0.00000 0.00160 2.94359 R4 2.84537 -0.00079 0.00438 0.00000 0.00438 2.84975 R5 2.05311 -0.00193 0.00006 0.00000 0.00006 2.05317 R6 2.04980 0.00173 0.00126 0.00000 0.00126 2.05106 R7 2.84184 0.00338 0.00834 0.00000 0.00834 2.85018 R8 2.46794 0.01654 0.01347 0.00000 0.01347 2.48141 R9 2.02345 0.00676 0.01055 0.00000 0.01055 2.03400 R10 2.04603 -0.00445 -0.01000 0.00000 -0.01000 2.03603 R11 2.03671 -0.00401 -0.00449 0.00000 -0.00449 2.03223 R12 2.48703 0.00112 0.00187 0.00000 0.00187 2.48889 R13 2.03353 -0.00098 -0.00142 0.00000 -0.00142 2.03210 R14 2.02718 0.00066 0.00265 0.00000 0.00265 2.02983 R15 2.03252 -0.00065 0.00009 0.00000 0.00009 2.03260 A1 1.88867 -0.00142 -0.00500 0.00000 -0.00499 1.88369 A2 1.90319 0.00114 -0.00252 0.00000 -0.00252 1.90067 A3 1.91418 0.00284 0.01025 0.00000 0.01025 1.92443 A4 1.88637 0.00204 -0.00254 0.00000 -0.00254 1.88383 A5 1.89215 0.00213 0.00224 0.00000 0.00224 1.89439 A6 1.97718 -0.00658 -0.00284 0.00000 -0.00284 1.97434 A7 1.91367 -0.00136 -0.02264 0.00000 -0.02269 1.89098 A8 1.90054 -0.00102 0.00379 0.00000 0.00395 1.90449 A9 1.94403 0.00135 0.02044 0.00000 0.02050 1.96454 A10 1.87798 0.00039 0.00225 0.00000 0.00224 1.88022 A11 1.91635 -0.00002 -0.01163 0.00000 -0.01171 1.90464 A12 1.90999 0.00062 0.00681 0.00000 0.00695 1.91694 A13 2.22809 -0.01021 -0.03630 0.00000 -0.03630 2.19178 A14 2.02670 -0.00146 -0.01132 0.00000 -0.01132 2.01538 A15 2.09804 0.00568 0.02512 0.00000 0.02563 2.12367 A16 2.14894 -0.00440 -0.02031 0.00000 -0.01979 2.12915 A17 2.02904 -0.00077 -0.00051 0.00000 -0.00001 2.02902 A18 2.16088 0.00295 0.00100 0.00000 0.00103 2.16191 A19 2.03008 -0.00233 0.00074 0.00000 0.00077 2.03085 A20 2.09165 -0.00060 -0.00141 0.00000 -0.00138 2.09027 A21 2.12287 0.00067 0.00349 0.00000 0.00349 2.12636 A22 2.13024 -0.00045 -0.00243 0.00000 -0.00243 2.12782 A23 2.03006 -0.00022 -0.00106 0.00000 -0.00106 2.02901 A24 4.25479 -0.01167 -0.04762 0.00000 -0.04762 4.20717 A25 3.02231 0.00387 0.09703 0.00000 0.09703 3.11934 D1 -1.15492 -0.00034 0.12993 0.00000 0.12991 -1.02501 D2 3.07777 0.00056 0.13783 0.00000 0.13781 -3.06761 D3 0.96981 -0.00040 0.11295 0.00000 0.11300 1.08281 D4 0.89447 -0.00027 0.12124 0.00000 0.12122 1.01569 D5 -1.15603 0.00063 0.12914 0.00000 0.12911 -1.02691 D6 3.01920 -0.00033 0.10426 0.00000 0.10431 3.12351 D7 2.99143 -0.00032 0.12054 0.00000 0.12052 3.11194 D8 0.94093 0.00058 0.12844 0.00000 0.12841 1.06934 D9 -1.16703 -0.00038 0.10357 0.00000 0.10361 -1.06342 D10 -0.13113 0.00259 0.04431 0.00000 0.04431 -0.08682 D11 3.12975 -0.00128 -0.05272 0.00000 -0.05273 3.07702 D12 -2.18992 0.00145 0.04314 0.00000 0.04315 -2.14677 D13 1.07095 -0.00242 -0.05389 0.00000 -0.05388 1.01707 D14 1.99960 0.00158 0.04660 0.00000 0.04660 2.04620 D15 -1.02271 -0.00229 -0.05043 0.00000 -0.05043 -1.07315 D16 -2.03072 -0.00006 0.06039 0.00000 0.06034 -1.97038 D17 1.07395 0.00036 0.07790 0.00000 0.07785 1.15180 D18 0.09245 -0.00089 0.03714 0.00000 0.03714 0.12959 D19 -3.08606 -0.00047 0.05465 0.00000 0.05465 -3.03141 D20 2.15006 -0.00006 0.03698 0.00000 0.03703 2.18709 D21 -1.02845 0.00035 0.05450 0.00000 0.05454 -0.97391 D22 0.10196 -0.00058 -0.08616 0.00000 -0.08636 0.01560 D23 3.11030 0.00408 -0.01097 0.00000 -0.01077 3.09953 D24 3.01721 0.00403 0.07009 0.00000 0.06986 3.08706 D25 3.11804 0.00026 0.00807 0.00000 0.00807 3.12612 D26 -0.02813 0.00028 0.01243 0.00000 0.01243 -0.01570 D27 0.01460 -0.00014 -0.01004 0.00000 -0.01004 0.00456 D28 -3.13157 -0.00011 -0.00568 0.00000 -0.00569 -3.13726 Item Value Threshold Converged? Maximum Force 0.016538 0.000450 NO RMS Force 0.003517 0.000300 NO Maximum Displacement 0.329228 0.001800 NO RMS Displacement 0.090291 0.001200 NO Predicted change in Energy=-6.539899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311811 -0.550865 0.278123 2 1 0 -1.929729 -0.432194 1.286205 3 1 0 -1.726684 0.089071 -0.379358 4 6 0 -2.096693 -2.026315 -0.172580 5 1 0 -1.034053 -2.247369 -0.123601 6 1 0 -2.408768 -2.131204 -1.206817 7 6 0 -3.754155 -0.115698 0.211703 8 6 0 -4.487960 0.255977 1.235246 9 1 0 -4.200438 -0.140129 -0.767460 10 1 0 -4.088339 0.290030 2.235234 11 1 0 -5.502499 0.592359 1.116673 12 6 0 -2.846439 -3.010132 0.690441 13 6 0 -2.262654 -3.880689 1.487929 14 1 0 -3.919827 -2.963939 0.644997 15 1 0 -2.829571 -4.557750 2.099462 16 1 0 -1.192206 -3.953945 1.563466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084573 0.000000 3 H 1.088197 1.756998 0.000000 4 C 1.557678 2.167292 2.157434 0.000000 5 H 2.161521 2.466708 2.450326 1.086493 0.000000 6 H 2.170695 3.054713 2.465673 1.085375 1.754050 7 C 1.508024 2.140853 2.121773 2.558380 3.472089 8 C 2.510519 2.649664 3.203037 3.592908 4.476905 9 H 2.197467 3.075542 2.514481 2.887442 3.857591 10 H 2.773705 2.466142 3.529006 3.889688 4.618567 11 H 3.491507 3.720636 4.092455 4.485437 5.437770 12 C 2.550260 2.800188 3.464589 1.508250 2.128195 13 C 3.543130 3.470396 4.419617 2.494701 2.602734 14 H 2.922882 3.283499 3.896158 2.207122 3.071141 15 H 4.431758 4.300153 5.380878 3.479576 3.674746 16 H 3.806124 3.608816 4.517323 2.747310 2.404914 6 7 8 9 10 6 H 0.000000 7 C 2.807940 0.000000 8 C 3.998167 1.313108 0.000000 9 H 2.714313 1.076348 2.061649 0.000000 10 H 4.531119 2.090686 1.077419 3.035419 0.000000 11 H 4.731551 2.092134 1.075408 2.404550 1.828231 12 C 2.136272 3.070974 3.695791 3.492235 3.849645 13 C 3.216163 4.245996 4.704024 4.778449 4.613728 14 H 2.531000 2.885769 3.322503 3.169808 3.625681 15 H 4.122703 4.914297 5.164212 5.441865 5.010380 16 H 3.532262 4.808637 5.356601 5.387752 5.181717 11 12 13 14 15 11 H 0.000000 12 C 4.496029 0.000000 13 C 5.535575 1.317066 0.000000 14 H 3.921044 1.075342 2.072966 0.000000 15 H 5.885070 2.093024 1.074141 2.417511 0.000000 16 H 6.280696 2.095100 1.075608 3.043619 1.825606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657784 -0.934155 -0.467829 2 1 0 -0.523695 -0.536491 -1.467920 3 1 0 -1.033291 -1.951396 -0.559406 4 6 0 0.728158 -0.996381 0.240447 5 1 0 1.386466 -1.626665 -0.351026 6 1 0 0.609675 -1.463181 1.213122 7 6 0 -1.672954 -0.114522 0.288325 8 6 0 -2.243833 0.985180 -0.146421 9 1 0 -1.917190 -0.473812 1.273102 10 1 0 -2.026672 1.387872 -1.121876 11 1 0 -2.990662 1.504550 0.427168 12 6 0 1.358374 0.364642 0.399385 13 6 0 2.453326 0.744101 -0.226517 14 1 0 0.853137 1.051116 1.055016 15 1 0 2.866546 1.727423 -0.099608 16 1 0 2.983966 0.087385 -0.892908 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6364804 1.9845241 1.6935752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.7897626770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692000188 A.U. after 11 cycles Convg = 0.9559D-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 0.000941425 -0.000776292 0.000172446 2 1 -0.000744755 -0.000239107 -0.000416702 3 1 0.000306660 -0.000494988 0.001153522 4 6 0.001049845 0.001336154 0.001185352 5 1 -0.001266036 0.000479930 -0.001337674 6 1 -0.000552818 0.000495325 -0.000760954 7 6 -0.000897554 -0.005067760 -0.004430911 8 6 0.000349276 0.006157942 0.006024507 9 1 0.001014767 0.001075653 -0.001710265 10 1 -0.001170604 -0.000563009 -0.001652020 11 1 0.000628393 -0.002951846 0.000258447 12 6 0.000848326 -0.000181898 0.001931453 13 6 -0.000687276 -0.000279676 0.000084031 14 1 0.000496096 0.000763767 -0.000058174 15 1 0.000284148 0.000224567 -0.000362938 16 1 -0.000599892 0.000021236 -0.000080120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157942 RMS 0.001818214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004465670 RMS 0.001232824 Search for a local minimum. Step number 16 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 14 15 13 16 ITU= 0 -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00237 0.00241 0.00791 0.01485 Eigenvalues --- 0.03006 0.03079 0.03240 0.03780 0.04068 Eigenvalues --- 0.05313 0.05489 0.08204 0.09188 0.09941 Eigenvalues --- 0.11082 0.12902 0.13967 0.14786 0.15751 Eigenvalues --- 0.15948 0.16005 0.16112 0.20719 0.21669 Eigenvalues --- 0.22430 0.23054 0.28160 0.28412 0.29999 Eigenvalues --- 0.31826 0.31944 0.31981 0.32625 0.33829 Eigenvalues --- 0.33877 0.33893 0.34272 0.35468 0.41222 Eigenvalues --- 0.60629 0.86118 RFO step: Lambda=-1.79678310D-03 EMin= 1.59895144D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.11774094 RMS(Int)= 0.00691430 Iteration 2 RMS(Cart)= 0.00812841 RMS(Int)= 0.00025351 Iteration 3 RMS(Cart)= 0.00002249 RMS(Int)= 0.00025275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04955 -0.00068 0.00000 -0.00847 -0.00847 2.04108 R2 2.05639 -0.00082 0.00000 -0.00773 -0.00773 2.04866 R3 2.94359 -0.00294 0.00000 -0.02240 -0.02240 2.92118 R4 2.84975 -0.00025 0.00000 0.00123 0.00123 2.85099 R5 2.05317 -0.00140 0.00000 -0.00744 -0.00744 2.04573 R6 2.05106 0.00084 0.00000 0.00531 0.00531 2.05637 R7 2.85018 0.00034 0.00000 -0.00167 -0.00167 2.84851 R8 2.48141 0.00447 0.00000 0.01491 0.01490 2.49632 R9 2.03400 0.00111 0.00000 -0.00418 -0.00418 2.02982 R10 2.03603 -0.00199 0.00000 -0.01054 -0.01054 2.02549 R11 2.03223 -0.00154 0.00000 -0.00601 -0.00601 2.02622 R12 2.48889 -0.00064 0.00000 -0.00484 -0.00484 2.48405 R13 2.03210 -0.00046 0.00000 -0.00103 -0.00103 2.03107 R14 2.02983 -0.00050 0.00000 -0.00481 -0.00481 2.02502 R15 2.03260 -0.00060 0.00000 -0.00270 -0.00270 2.02990 A1 1.88369 -0.00053 0.00000 -0.00124 -0.00136 1.88232 A2 1.90067 0.00087 0.00000 0.01257 0.01231 1.91298 A3 1.92443 0.00098 0.00000 -0.00686 -0.00686 1.91756 A4 1.88383 0.00095 0.00000 0.01470 0.01472 1.89856 A5 1.89439 0.00112 0.00000 0.01155 0.01171 1.90610 A6 1.97434 -0.00329 0.00000 -0.02923 -0.02922 1.94512 A7 1.89098 0.00125 0.00000 0.04786 0.04804 1.93902 A8 1.90449 -0.00017 0.00000 -0.02914 -0.02982 1.87467 A9 1.96454 -0.00274 0.00000 -0.02960 -0.03034 1.93419 A10 1.88022 -0.00055 0.00000 -0.01564 -0.01507 1.86515 A11 1.90464 0.00097 0.00000 0.03632 0.03631 1.94095 A12 1.91694 0.00132 0.00000 -0.00859 -0.00985 1.90709 A13 2.19178 -0.00224 0.00000 -0.01561 -0.01561 2.17617 A14 2.01538 -0.00008 0.00000 -0.00538 -0.00538 2.01000 A15 2.12367 0.00057 0.00000 -0.00844 -0.00855 2.11512 A16 2.12915 -0.00049 0.00000 0.01085 0.01075 2.13990 A17 2.02902 0.00002 0.00000 -0.00110 -0.00121 2.02782 A18 2.16191 0.00173 0.00000 0.01657 0.01647 2.17838 A19 2.03085 -0.00152 0.00000 -0.02142 -0.02152 2.00933 A20 2.09027 -0.00022 0.00000 0.00440 0.00429 2.09456 A21 2.12636 0.00004 0.00000 -0.00262 -0.00264 2.12372 A22 2.12782 -0.00003 0.00000 0.00152 0.00150 2.12932 A23 2.02901 -0.00001 0.00000 0.00109 0.00107 2.03008 A24 4.20717 -0.00232 0.00000 -0.02100 -0.02099 4.18618 A25 3.11934 0.00115 -0.00001 0.12435 0.12434 3.24369 D1 -1.02501 -0.00077 -0.00001 -0.19549 -0.19572 -1.22073 D2 -3.06761 -0.00071 -0.00001 -0.18757 -0.18721 3.02837 D3 1.08281 -0.00044 -0.00001 -0.13609 -0.13648 0.94634 D4 1.01569 -0.00042 -0.00001 -0.18215 -0.18223 0.83346 D5 -1.02691 -0.00036 -0.00001 -0.17422 -0.17371 -1.20062 D6 3.12351 -0.00008 -0.00001 -0.12275 -0.12298 3.00053 D7 3.11194 -0.00040 -0.00001 -0.17584 -0.17600 2.93595 D8 1.06934 -0.00035 -0.00001 -0.16791 -0.16748 0.90186 D9 -1.06342 -0.00007 -0.00001 -0.11643 -0.11675 -1.18017 D10 -0.08682 0.00092 0.00000 0.05841 0.05829 -0.02852 D11 3.07702 -0.00023 0.00001 -0.06594 -0.06605 3.01097 D12 -2.14677 0.00033 0.00000 0.05697 0.05696 -2.08981 D13 1.01707 -0.00081 0.00001 -0.06738 -0.06738 0.94969 D14 2.04620 0.00044 0.00000 0.04902 0.04913 2.09533 D15 -1.07315 -0.00071 0.00000 -0.07533 -0.07521 -1.14836 D16 -1.97038 -0.00078 -0.00001 -0.11644 -0.11638 -2.08676 D17 1.15180 -0.00079 -0.00001 -0.14346 -0.14326 1.00854 D18 0.12959 -0.00031 0.00000 -0.05036 -0.05039 0.07921 D19 -3.03141 -0.00032 -0.00001 -0.07738 -0.07726 -3.10867 D20 2.18709 0.00037 0.00000 -0.05284 -0.05310 2.13399 D21 -0.97391 0.00036 -0.00001 -0.07987 -0.07997 -1.05389 D22 0.01560 0.00070 0.00001 -0.04426 -0.04431 -0.02871 D23 3.09953 0.00270 0.00000 -0.01616 -0.01609 3.08344 D24 3.08706 0.00188 -0.00001 0.02697 0.02689 3.11396 D25 3.12612 0.00009 0.00000 -0.01043 -0.01053 3.11558 D26 -0.01570 -0.00005 0.00000 -0.02346 -0.02356 -0.03926 D27 0.00456 0.00011 0.00000 0.01773 0.01783 0.02239 D28 -3.13726 -0.00003 0.00000 0.00470 0.00480 -3.13246 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.449229 0.001800 NO RMS Displacement 0.117248 0.001200 NO Predicted change in Energy=-1.209994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314760 -0.561161 0.320804 2 1 0 -2.007677 -0.464763 1.351827 3 1 0 -1.685242 0.089424 -0.275626 4 6 0 -2.108259 -2.019730 -0.147710 5 1 0 -1.055319 -2.255799 -0.234393 6 1 0 -2.534017 -2.104577 -1.145549 7 6 0 -3.753588 -0.132470 0.172123 8 6 0 -4.525717 0.266606 1.166900 9 1 0 -4.110675 -0.074336 -0.839252 10 1 0 -4.165665 0.284352 2.176301 11 1 0 -5.528940 0.613758 1.016226 12 6 0 -2.808929 -2.983376 0.775651 13 6 0 -2.212430 -3.930497 1.464905 14 1 0 -3.866673 -2.825560 0.882719 15 1 0 -2.757738 -4.574029 2.125832 16 1 0 -1.156195 -4.110635 1.388906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080093 0.000000 3 H 1.084104 1.749197 0.000000 4 C 1.545824 2.162556 2.154956 0.000000 5 H 2.183170 2.575051 2.428698 1.082555 0.000000 6 H 2.140186 3.033629 2.508151 1.088187 1.743451 7 C 1.508678 2.133148 2.127855 2.524114 3.457519 8 C 2.507870 2.628616 3.190701 3.577658 4.513293 9 H 2.192724 3.062002 2.495439 2.876188 3.802609 10 H 2.753836 2.428547 3.493199 3.865584 4.683808 11 H 3.492134 3.697989 4.088743 4.471137 5.460008 12 C 2.513606 2.705068 3.436562 1.507365 2.150513 13 C 3.559756 3.473618 4.412158 2.502481 2.651628 14 H 2.802087 3.041265 3.820672 2.191613 3.078356 15 H 4.422383 4.248263 5.353974 3.480698 3.720629 16 H 3.883540 3.744167 4.548743 2.763965 2.466920 6 7 8 9 10 6 H 0.000000 7 C 2.666986 0.000000 8 C 3.864815 1.320995 0.000000 9 H 2.588734 1.074137 2.076812 0.000000 10 H 4.404990 2.088128 1.071841 3.037308 0.000000 11 H 4.586085 2.102675 1.072228 2.434697 1.820110 12 C 2.130463 3.063379 3.696325 3.572810 3.805338 13 C 3.201854 4.297844 4.801643 4.876725 4.699591 14 H 2.531730 2.787557 3.174365 3.254836 3.381465 15 H 4.104897 4.953397 5.241855 5.556023 5.058524 16 H 3.513706 4.904367 5.528400 5.475888 5.384497 11 12 13 14 15 11 H 0.000000 12 C 4.516161 0.000000 13 C 5.643651 1.314503 0.000000 14 H 3.822286 1.074798 2.072762 0.000000 15 H 5.985308 2.087052 1.071596 2.414996 0.000000 16 H 6.448231 2.092445 1.074178 3.042093 1.822837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644268 -0.903978 -0.493324 2 1 0 -0.502215 -0.443703 -1.460056 3 1 0 -1.004462 -1.913527 -0.655657 4 6 0 0.708014 -0.971995 0.252516 5 1 0 1.372603 -1.690344 -0.210323 6 1 0 0.506648 -1.331447 1.259689 7 6 0 -1.671590 -0.131337 0.296450 8 6 0 -2.276378 0.964400 -0.126184 9 1 0 -1.971963 -0.585364 1.222412 10 1 0 -2.042744 1.394744 -1.079631 11 1 0 -3.040098 1.458434 0.441562 12 6 0 1.346715 0.391205 0.329296 13 6 0 2.517724 0.701096 -0.181219 14 1 0 0.751855 1.147580 0.808075 15 1 0 2.914370 1.694536 -0.117439 16 1 0 3.134710 -0.027266 -0.673839 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9892949 1.9489795 1.6738533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.1487727851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691797873 A.U. after 13 cycles Convg = 0.2396D-08 -V/T = 2.0016 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 -0.000430837 -0.000673143 0.001468907 2 1 0.001482973 -0.000201832 0.002359764 3 1 0.000348643 0.001494680 -0.001296988 4 6 -0.005246659 -0.002241732 -0.005431649 5 1 0.001125938 0.000270757 0.003155505 6 1 0.000540737 -0.001317063 -0.000309861 7 6 -0.000639814 0.012383219 0.004505754 8 6 0.004426956 -0.002143920 -0.004819702 9 1 -0.002785030 -0.003893615 -0.001653767 10 1 -0.000147817 -0.001319217 0.002409919 11 1 -0.000798454 -0.000765578 -0.001353657 12 6 0.001429140 0.001587088 0.000758201 13 6 0.000917071 -0.001820322 -0.000819974 14 1 -0.000209046 -0.000600807 -0.000318657 15 1 -0.000538690 -0.000952021 0.001051824 16 1 0.000524888 0.000193507 0.000294379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012383219 RMS 0.002742596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006146050 RMS 0.001678269 Search for a local minimum. Step number 17 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 14 15 13 17 16 DE= 2.02D-04 DEPred=-1.21D-03 R=-1.67D-01 Trust test=-1.67D-01 RLast= 5.90D-01 DXMaxT set to 2.75D-01 ITU= -1 0 -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00268 0.01420 0.01599 Eigenvalues --- 0.02936 0.03074 0.03124 0.03998 0.04169 Eigenvalues --- 0.05319 0.05598 0.08737 0.09279 0.09846 Eigenvalues --- 0.11156 0.12773 0.13905 0.14778 0.15747 Eigenvalues --- 0.15816 0.16005 0.16109 0.20258 0.21461 Eigenvalues --- 0.22725 0.22925 0.28359 0.29036 0.29998 Eigenvalues --- 0.31819 0.31908 0.32085 0.32777 0.33860 Eigenvalues --- 0.33887 0.34045 0.34378 0.34873 0.41688 Eigenvalues --- 0.60835 0.86967 RFO step: Lambda=-7.70080047D-04 EMin= 2.25244993D-03 Quartic linear search produced a step of -0.54932. Iteration 1 RMS(Cart)= 0.02740725 RMS(Int)= 0.00099911 Iteration 2 RMS(Cart)= 0.00139426 RMS(Int)= 0.00014073 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00014072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04108 0.00266 0.00465 0.00249 0.00714 2.04822 R2 2.04866 0.00181 0.00425 0.00138 0.00563 2.05429 R3 2.92118 0.00490 0.01231 0.00082 0.01313 2.93431 R4 2.85099 0.00125 -0.00068 -0.00074 -0.00142 2.84957 R5 2.04573 0.00078 0.00409 -0.00158 0.00251 2.04824 R6 2.05637 0.00018 -0.00292 0.00147 -0.00145 2.05492 R7 2.84851 0.00062 0.00092 0.00077 0.00168 2.85019 R8 2.49632 -0.00615 -0.00819 0.00129 -0.00690 2.48942 R9 2.02982 0.00227 0.00230 0.00509 0.00738 2.03721 R10 2.02549 0.00220 0.00579 -0.00244 0.00335 2.02883 R11 2.02622 0.00069 0.00330 -0.00110 0.00220 2.02842 R12 2.48405 0.00254 0.00266 0.00137 0.00403 2.48808 R13 2.03107 0.00009 0.00056 -0.00052 0.00005 2.03112 R14 2.02502 0.00149 0.00264 0.00131 0.00395 2.02897 R15 2.02990 0.00046 0.00148 -0.00036 0.00113 2.03103 A1 1.88232 0.00037 0.00075 0.00218 0.00297 1.88529 A2 1.91298 -0.00114 -0.00676 -0.00106 -0.00771 1.90527 A3 1.91756 0.00014 0.00377 0.00430 0.00809 1.92565 A4 1.89856 -0.00024 -0.00809 0.00284 -0.00527 1.89329 A5 1.90610 -0.00148 -0.00643 0.00285 -0.00366 1.90244 A6 1.94512 0.00229 0.01605 -0.01069 0.00536 1.95048 A7 1.93902 -0.00270 -0.02639 -0.01422 -0.04090 1.89812 A8 1.87467 0.00078 0.01638 0.00929 0.02559 1.90026 A9 1.93419 0.00412 0.01667 -0.00162 0.01474 1.94894 A10 1.86515 0.00115 0.00828 0.00706 0.01558 1.88073 A11 1.94095 -0.00225 -0.01994 -0.01180 -0.03208 1.90887 A12 1.90709 -0.00109 0.00541 0.01293 0.01837 1.92546 A13 2.17617 0.00061 0.00857 -0.00865 -0.00008 2.17610 A14 2.01000 0.00053 0.00296 -0.00551 -0.00256 2.00745 A15 2.11512 0.00152 0.00470 0.01060 0.01490 2.13001 A16 2.13990 -0.00215 -0.00590 -0.01188 -0.01818 2.12172 A17 2.02782 0.00067 0.00066 0.00304 0.00330 2.03112 A18 2.17838 -0.00031 -0.00905 0.00410 -0.00513 2.17325 A19 2.00933 0.00044 0.01182 -0.00282 0.00881 2.01814 A20 2.09456 -0.00010 -0.00236 -0.00023 -0.00277 2.09179 A21 2.12372 0.00033 0.00145 0.00074 0.00218 2.12590 A22 2.12932 -0.00015 -0.00082 -0.00007 -0.00091 2.12841 A23 2.03008 -0.00017 -0.00059 -0.00060 -0.00120 2.02888 A24 4.18618 0.00114 0.01153 -0.01416 -0.00263 4.18355 A25 3.24369 -0.00317 -0.06830 -0.05912 -0.12742 3.11626 D1 -1.22073 0.00118 0.10752 -0.07558 0.03185 -1.18889 D2 3.02837 0.00081 0.10284 -0.08181 0.02107 3.04944 D3 0.94634 -0.00070 0.07497 -0.10226 -0.02718 0.91916 D4 0.83346 0.00084 0.10010 -0.07192 0.02804 0.86150 D5 -1.20062 0.00047 0.09542 -0.07815 0.01726 -1.18336 D6 3.00053 -0.00104 0.06756 -0.09860 -0.03098 2.96954 D7 2.93595 0.00027 0.09668 -0.07320 0.02337 2.95932 D8 0.90186 -0.00010 0.09200 -0.07943 0.01260 0.91446 D9 -1.18017 -0.00161 0.06413 -0.09988 -0.03565 -1.21582 D10 -0.02852 -0.00168 -0.03202 -0.02207 -0.05405 -0.08257 D11 3.01097 0.00149 0.03628 0.03705 0.07337 3.08435 D12 -2.08981 -0.00132 -0.03129 -0.02895 -0.06024 -2.15005 D13 0.94969 0.00185 0.03701 0.03017 0.06719 1.01688 D14 2.09533 -0.00150 -0.02699 -0.02760 -0.05464 2.04069 D15 -1.14836 0.00167 0.04132 0.03152 0.07279 -1.07557 D16 -2.08676 0.00126 0.06393 -0.06299 0.00092 -2.08584 D17 1.00854 0.00189 0.07870 -0.03653 0.04217 1.05071 D18 0.07921 -0.00087 0.02768 -0.09107 -0.06328 0.01593 D19 -3.10867 -0.00024 0.04244 -0.06461 -0.02203 -3.13071 D20 2.13399 -0.00149 0.02917 -0.08141 -0.05237 2.08162 D21 -1.05389 -0.00086 0.04393 -0.05495 -0.01112 -1.06501 D22 -0.02871 -0.00144 0.02434 0.01932 0.04395 0.01524 D23 3.08344 0.00010 0.00884 0.09376 0.10231 -3.09743 D24 3.11396 0.00140 -0.01477 0.06962 0.05514 -3.11409 D25 3.11558 0.00025 0.00579 0.01378 0.01955 3.13514 D26 -0.03926 0.00071 0.01294 0.01978 0.03271 -0.00655 D27 0.02239 -0.00042 -0.00979 -0.01383 -0.02361 -0.00122 D28 -3.13246 0.00003 -0.00264 -0.00783 -0.01045 3.14028 Item Value Threshold Converged? Maximum Force 0.006146 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.106476 0.001800 NO RMS Displacement 0.027424 0.001200 NO Predicted change in Energy=-8.367828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311261 -0.548368 0.320000 2 1 0 -1.996119 -0.464016 1.353608 3 1 0 -1.662108 0.082435 -0.282030 4 6 0 -2.139150 -2.019227 -0.146953 5 1 0 -1.080856 -2.248995 -0.191948 6 1 0 -2.543199 -2.118984 -1.151579 7 6 0 -3.735043 -0.076125 0.166147 8 6 0 -4.514973 0.290538 1.162473 9 1 0 -4.108431 -0.075567 -0.845169 10 1 0 -4.175677 0.290839 2.181061 11 1 0 -5.535447 0.580901 0.999714 12 6 0 -2.821189 -2.984380 0.790137 13 6 0 -2.205484 -3.938814 1.456087 14 1 0 -3.882045 -2.852734 0.901925 15 1 0 -2.734193 -4.599046 2.117422 16 1 0 -1.146650 -4.101249 1.368771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083871 0.000000 3 H 1.087084 1.756554 0.000000 4 C 1.552770 2.165831 2.159351 0.000000 5 H 2.160584 2.532311 2.404482 1.083884 0.000000 6 H 2.164757 3.051914 2.525605 1.087419 1.753922 7 C 1.507925 2.141117 2.126750 2.533881 3.448812 8 C 2.503971 2.636383 3.204487 3.562885 4.480719 9 H 2.193394 3.073658 2.515271 2.853661 3.783741 10 H 2.764753 2.450502 3.525376 3.860504 4.654014 11 H 3.483193 3.707282 4.110243 4.428357 5.410338 12 C 2.532827 2.711176 3.449401 1.508256 2.129328 13 C 3.577290 3.482607 4.414380 2.501790 2.614631 14 H 2.848877 3.076802 3.865887 2.198309 3.067200 15 H 4.451695 4.269267 5.368705 3.483811 3.686387 16 H 3.883195 3.735142 4.527035 2.759944 2.423017 6 7 8 9 10 6 H 0.000000 7 C 2.707428 0.000000 8 C 3.879243 1.317345 0.000000 9 H 2.592178 1.078044 2.080849 0.000000 10 H 4.424784 2.094922 1.073612 3.049072 0.000000 11 H 4.568478 2.089969 1.073391 2.422997 1.824471 12 C 2.143934 3.111662 3.705757 3.576648 3.807409 13 C 3.197774 4.350156 4.827770 4.882792 4.721991 14 H 2.558862 2.876202 3.216931 3.288805 3.406531 15 H 4.107743 5.026528 5.290665 5.579187 5.098322 16 H 3.497412 4.934339 5.538588 5.466240 5.396781 11 12 13 14 15 11 H 0.000000 12 C 4.485795 0.000000 13 C 5.632473 1.316634 0.000000 14 H 3.812237 1.074822 2.073046 0.000000 15 H 5.994009 2.091984 1.073687 2.417561 0.000000 16 H 6.428085 2.094348 1.074774 3.042880 1.824438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654900 -0.904147 -0.491450 2 1 0 -0.498136 -0.448764 -1.462443 3 1 0 -0.998073 -1.923458 -0.649532 4 6 0 0.695857 -0.952606 0.272880 5 1 0 1.353541 -1.655024 -0.225984 6 1 0 0.517360 -1.322940 1.279593 7 6 0 -1.706232 -0.146083 0.279185 8 6 0 -2.277859 0.968055 -0.129881 9 1 0 -1.962208 -0.568380 1.237475 10 1 0 -2.036650 1.418610 -1.074054 11 1 0 -2.993113 1.488655 0.478031 12 6 0 1.356401 0.402399 0.322688 13 6 0 2.540651 0.674211 -0.184454 14 1 0 0.791954 1.177208 0.808811 15 1 0 2.967653 1.657790 -0.129260 16 1 0 3.134158 -0.074676 -0.676447 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0455050 1.9251794 1.6603192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6905268074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692520419 A.U. after 11 cycles Convg = 0.5134D-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 0.000373516 0.001650248 -0.000999227 2 1 0.000181676 0.000123757 -0.000395194 3 1 0.000292481 -0.000284162 0.000287908 4 6 0.001931185 0.000554313 0.001685567 5 1 0.000378151 -0.000574154 -0.000938728 6 1 -0.000131051 -0.000377884 0.000732204 7 6 -0.000134829 -0.001254404 0.001968870 8 6 -0.001841885 -0.002162017 -0.002722176 9 1 -0.000763576 0.000623167 0.001104345 10 1 0.000681367 0.000203181 0.000222184 11 1 0.000237875 0.001750758 0.000188046 12 6 -0.000995567 -0.001353588 -0.001526241 13 6 -0.000068132 0.000496574 0.000084935 14 1 -0.000203756 0.000441780 0.000429536 15 1 0.000029212 0.000185479 -0.000083525 16 1 0.000033335 -0.000023048 -0.000038504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722176 RMS 0.000978613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002030657 RMS 0.000598148 Search for a local minimum. Step number 18 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 14 15 17 16 18 DE= -5.20D-04 DEPred=-8.37D-04 R= 6.22D-01 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 4.6232D-01 1.6613D+00 Trust test= 6.22D-01 RLast= 5.54D-01 DXMaxT set to 4.62D-01 ITU= 1 -1 0 -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00318 0.01492 0.01819 Eigenvalues --- 0.03067 0.03116 0.03409 0.04154 0.04727 Eigenvalues --- 0.05367 0.05502 0.08760 0.09500 0.09799 Eigenvalues --- 0.11239 0.12838 0.14035 0.15060 0.15781 Eigenvalues --- 0.15976 0.16037 0.16159 0.20050 0.21947 Eigenvalues --- 0.22571 0.23091 0.28696 0.28985 0.29966 Eigenvalues --- 0.31833 0.31952 0.32158 0.32721 0.33854 Eigenvalues --- 0.33879 0.34072 0.34276 0.34886 0.41721 Eigenvalues --- 0.60859 0.87490 RFO step: Lambda=-1.57963069D-04 EMin= 2.22695157D-03 Quartic linear search produced a step of -0.24372. Iteration 1 RMS(Cart)= 0.01633214 RMS(Int)= 0.00013082 Iteration 2 RMS(Cart)= 0.00022343 RMS(Int)= 0.00003365 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04822 -0.00031 0.00032 -0.00047 -0.00015 2.04807 R2 2.05429 -0.00015 0.00051 -0.00068 -0.00017 2.05412 R3 2.93431 0.00062 0.00226 -0.00083 0.00143 2.93574 R4 2.84957 0.00138 0.00005 0.00387 0.00392 2.85348 R5 2.04824 0.00053 0.00120 -0.00009 0.00112 2.04936 R6 2.05492 -0.00059 -0.00094 0.00040 -0.00054 2.05438 R7 2.85019 0.00000 0.00000 0.00057 0.00057 2.85076 R8 2.48942 -0.00126 -0.00195 0.00099 -0.00096 2.48846 R9 2.03721 -0.00077 -0.00078 -0.00026 -0.00105 2.03616 R10 2.02883 0.00043 0.00175 0.00037 0.00213 2.03096 R11 2.02842 0.00022 0.00093 -0.00089 0.00004 2.02845 R12 2.48808 -0.00050 0.00020 -0.00047 -0.00027 2.48781 R13 2.03112 0.00030 0.00024 0.00027 0.00051 2.03163 R14 2.02897 -0.00018 0.00021 -0.00033 -0.00012 2.02885 R15 2.03103 0.00004 0.00038 -0.00022 0.00017 2.03120 A1 1.88529 -0.00020 -0.00039 -0.00233 -0.00271 1.88259 A2 1.90527 0.00004 -0.00112 0.00053 -0.00056 1.90470 A3 1.92565 -0.00004 -0.00030 -0.00052 -0.00081 1.92485 A4 1.89329 -0.00010 -0.00230 0.00261 0.00030 1.89359 A5 1.90244 0.00050 -0.00196 0.00316 0.00118 1.90363 A6 1.95048 -0.00020 0.00581 -0.00338 0.00243 1.95291 A7 1.89812 0.00071 -0.00174 0.01131 0.00952 1.90764 A8 1.90026 0.00004 0.00103 -0.00450 -0.00349 1.89677 A9 1.94894 -0.00010 0.00380 -0.00197 0.00178 1.95071 A10 1.88073 -0.00027 -0.00012 -0.00366 -0.00375 1.87698 A11 1.90887 0.00034 -0.00103 0.00778 0.00669 1.91556 A12 1.92546 -0.00071 -0.00208 -0.00880 -0.01086 1.91460 A13 2.17610 0.00152 0.00382 0.00193 0.00575 2.18185 A14 2.00745 0.00051 0.00193 0.00394 0.00587 2.01332 A15 2.13001 -0.00093 -0.00155 -0.00163 -0.00304 2.12697 A16 2.12172 0.00091 0.00181 0.00103 0.00297 2.12469 A17 2.03112 0.00005 -0.00051 0.00078 0.00041 2.03153 A18 2.17325 -0.00019 -0.00276 0.00250 -0.00029 2.17295 A19 2.01814 0.00003 0.00310 -0.00358 -0.00051 2.01762 A20 2.09179 0.00015 -0.00037 0.00103 0.00063 2.09241 A21 2.12590 -0.00010 0.00011 -0.00034 -0.00022 2.12567 A22 2.12841 0.00004 -0.00015 0.00021 0.00007 2.12848 A23 2.02888 0.00006 0.00003 0.00013 0.00016 2.02903 A24 4.18355 0.00203 0.00576 0.00587 0.01162 4.19517 A25 3.11626 0.00008 0.00075 0.01935 0.02010 3.13636 D1 -1.18889 -0.00009 0.03994 -0.02105 0.01887 -1.17002 D2 3.04944 -0.00019 0.04049 -0.02050 0.01999 3.06943 D3 0.91916 0.00074 0.03989 -0.00507 0.03484 0.95400 D4 0.86150 -0.00037 0.03758 -0.02207 0.01549 0.87699 D5 -1.18336 -0.00046 0.03813 -0.02151 0.01661 -1.16675 D6 2.96954 0.00047 0.03752 -0.00608 0.03146 3.00100 D7 2.95932 0.00006 0.03720 -0.01852 0.01867 2.97799 D8 0.91446 -0.00003 0.03775 -0.01796 0.01979 0.93425 D9 -1.21582 0.00090 0.03714 -0.00253 0.03464 -1.18119 D10 -0.08257 0.00002 -0.00103 0.00219 0.00116 -0.08142 D11 3.08435 -0.00005 -0.00179 -0.01716 -0.01895 3.06540 D12 -2.15005 -0.00001 0.00080 0.00341 0.00421 -2.14583 D13 1.01688 -0.00009 0.00005 -0.01594 -0.01589 1.00099 D14 2.04069 -0.00009 0.00134 0.00020 0.00153 2.04222 D15 -1.07557 -0.00016 0.00059 -0.01916 -0.01857 -1.09415 D16 -2.08584 -0.00039 0.02814 -0.04340 -0.01527 -2.10111 D17 1.05071 -0.00076 0.02464 -0.05603 -0.03138 1.01933 D18 0.01593 0.00067 0.02770 -0.02531 0.00241 0.01833 D19 -3.13071 0.00029 0.02420 -0.03794 -0.01371 3.13877 D20 2.08162 0.00012 0.02570 -0.03030 -0.00462 2.07700 D21 -1.06501 -0.00026 0.02220 -0.04293 -0.02074 -1.08575 D22 0.01524 -0.00051 0.00009 -0.01208 -0.01201 0.00323 D23 -3.09743 -0.00178 -0.02101 -0.01955 -0.04054 -3.13798 D24 -3.11409 -0.00123 -0.01999 -0.00712 -0.02713 -3.14122 D25 3.13514 -0.00025 -0.00220 -0.00701 -0.00922 3.12592 D26 -0.00655 -0.00023 -0.00223 -0.00718 -0.00942 -0.01597 D27 -0.00122 0.00014 0.00141 0.00613 0.00755 0.00633 D28 3.14028 0.00016 0.00138 0.00597 0.00735 -3.13555 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.047083 0.001800 NO RMS Displacement 0.016304 0.001200 NO Predicted change in Energy=-1.412383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309752 -0.544418 0.312439 2 1 0 -1.983810 -0.445922 1.341353 3 1 0 -1.674390 0.089515 -0.300750 4 6 0 -2.121633 -2.017910 -0.142399 5 1 0 -1.062669 -2.248340 -0.182153 6 1 0 -2.518283 -2.124906 -1.148916 7 6 0 -3.742920 -0.090254 0.171525 8 6 0 -4.519941 0.279005 1.168491 9 1 0 -4.128302 -0.084501 -0.834673 10 1 0 -4.173394 0.285000 2.185806 11 1 0 -5.534682 0.590134 1.008150 12 6 0 -2.818936 -2.982778 0.784180 13 6 0 -2.214953 -3.941449 1.454480 14 1 0 -3.878213 -2.836638 0.895533 15 1 0 -2.752822 -4.595827 2.114140 16 1 0 -1.157124 -4.113502 1.372460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083791 0.000000 3 H 1.086994 1.754690 0.000000 4 C 1.553526 2.166024 2.160172 0.000000 5 H 2.168682 2.533432 2.419470 1.084474 0.000000 6 H 2.162634 3.050588 2.516982 1.087132 1.751765 7 C 1.509998 2.142304 2.129361 2.538302 3.459215 8 C 2.509141 2.643361 3.208074 3.570172 4.490483 9 H 2.198753 3.076452 2.517347 2.871242 3.808685 10 H 2.769585 2.457972 3.530750 3.864409 4.658503 11 H 3.488753 3.713909 4.106785 4.446859 5.428872 12 C 2.535233 2.728280 3.453410 1.508559 2.134871 13 C 3.585116 3.504987 4.429640 2.501746 2.621630 14 H 2.838017 3.082700 3.853608 2.198452 3.071610 15 H 4.456046 4.290721 5.380254 3.483679 3.693274 16 H 3.897506 3.759724 4.553301 2.759816 2.429933 6 7 8 9 10 6 H 0.000000 7 C 2.717187 0.000000 8 C 3.893045 1.316835 0.000000 9 H 2.618045 1.077490 2.073206 0.000000 10 H 4.434795 2.093670 1.074738 3.043330 0.000000 11 H 4.595980 2.091238 1.073410 2.414339 1.825674 12 C 2.136164 3.097707 3.698694 3.568631 3.804929 13 C 3.188967 4.337322 4.817364 4.876184 4.715210 14 H 2.556510 2.843434 3.192734 3.260431 3.390658 15 H 4.099755 5.005420 5.270763 5.562329 5.083860 16 H 3.487780 4.931036 5.535726 5.471032 5.395020 11 12 13 14 15 11 H 0.000000 12 C 4.493455 0.000000 13 C 5.635162 1.316491 0.000000 14 H 3.807799 1.075092 2.073515 0.000000 15 H 5.988000 2.091672 1.073622 2.417903 0.000000 16 H 6.435831 2.094333 1.074864 3.043381 1.824549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658480 -0.916463 -0.483537 2 1 0 -0.511716 -0.480600 -1.464907 3 1 0 -1.008964 -1.936230 -0.620619 4 6 0 0.703102 -0.959524 0.263245 5 1 0 1.363691 -1.659901 -0.235933 6 1 0 0.535469 -1.329064 1.271806 7 6 0 -1.698027 -0.136688 0.285481 8 6 0 -2.273619 0.971403 -0.132711 9 1 0 -1.961920 -0.543814 1.247559 10 1 0 -2.036025 1.409798 -1.084772 11 1 0 -3.005848 1.485772 0.460141 12 6 0 1.352467 0.400872 0.321525 13 6 0 2.534960 0.684929 -0.182628 14 1 0 0.773931 1.171774 0.797793 15 1 0 2.950165 1.673548 -0.128752 16 1 0 3.138808 -0.058455 -0.670561 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9905719 1.9323188 1.6608002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6433956125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692657579 A.U. after 10 cycles Convg = 0.5831D-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 -0.000209701 0.000059344 -0.000014651 2 1 -0.000101373 0.000054353 -0.000100185 3 1 -0.000137623 -0.000180087 0.000074104 4 6 -0.000137392 -0.000092083 -0.000236455 5 1 -0.000097085 -0.000010756 0.000014234 6 1 0.000053075 0.000106535 -0.000057112 7 6 0.000171600 0.000080844 0.000424786 8 6 0.000102688 -0.000398811 -0.000328000 9 1 0.000172362 -0.000034246 0.000152013 10 1 0.000053841 0.000096919 -0.000284478 11 1 -0.000050569 0.000115662 0.000137706 12 6 0.000267237 0.000074551 0.000532368 13 6 -0.000078687 0.000075459 -0.000052600 14 1 0.000020989 0.000042489 -0.000107259 15 1 0.000001599 -0.000030667 -0.000202859 16 1 -0.000030961 0.000040493 0.000048388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532368 RMS 0.000167694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000478546 RMS 0.000130724 Search for a local minimum. Step number 19 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 14 15 17 16 18 19 DE= -1.37D-04 DEPred=-1.41D-04 R= 9.71D-01 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 7.7753D-01 3.2884D-01 Trust test= 9.71D-01 RLast= 1.10D-01 DXMaxT set to 4.62D-01 ITU= 1 1 -1 0 -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00220 0.00238 0.00338 0.01526 0.01898 Eigenvalues --- 0.03070 0.03078 0.03437 0.04142 0.04772 Eigenvalues --- 0.05387 0.05533 0.08777 0.09764 0.09868 Eigenvalues --- 0.11614 0.12846 0.14037 0.14926 0.15815 Eigenvalues --- 0.15934 0.16014 0.16106 0.20480 0.21964 Eigenvalues --- 0.22671 0.23036 0.28720 0.29873 0.30007 Eigenvalues --- 0.31867 0.32054 0.32121 0.32775 0.33859 Eigenvalues --- 0.33888 0.34066 0.34324 0.35245 0.41960 Eigenvalues --- 0.60845 0.87425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-2.70873312D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97696 0.02304 Iteration 1 RMS(Cart)= 0.00433407 RMS(Int)= 0.00001266 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04807 -0.00012 0.00000 -0.00034 -0.00034 2.04773 R2 2.05412 -0.00023 0.00000 -0.00071 -0.00071 2.05341 R3 2.93574 -0.00018 -0.00003 -0.00034 -0.00037 2.93537 R4 2.85348 -0.00048 -0.00009 -0.00146 -0.00155 2.85193 R5 2.04936 -0.00009 -0.00003 -0.00020 -0.00022 2.04914 R6 2.05438 0.00002 0.00001 0.00001 0.00002 2.05440 R7 2.85076 -0.00008 -0.00001 -0.00033 -0.00034 2.85042 R8 2.48846 -0.00047 0.00002 -0.00074 -0.00071 2.48774 R9 2.03616 -0.00020 0.00002 -0.00062 -0.00059 2.03557 R10 2.03096 -0.00025 -0.00005 -0.00042 -0.00047 2.03049 R11 2.02845 0.00006 0.00000 0.00020 0.00019 2.02864 R12 2.48781 -0.00022 0.00001 -0.00042 -0.00042 2.48739 R13 2.03163 -0.00003 -0.00001 -0.00001 -0.00002 2.03161 R14 2.02885 -0.00011 0.00000 -0.00033 -0.00032 2.02853 R15 2.03120 -0.00004 0.00000 -0.00009 -0.00010 2.03110 A1 1.88259 0.00001 0.00006 0.00012 0.00018 1.88277 A2 1.90470 0.00012 0.00001 0.00118 0.00119 1.90589 A3 1.92485 -0.00004 0.00002 -0.00028 -0.00026 1.92459 A4 1.89359 -0.00006 -0.00001 -0.00060 -0.00060 1.89298 A5 1.90363 0.00005 -0.00003 -0.00001 -0.00003 1.90359 A6 1.95291 -0.00008 -0.00006 -0.00041 -0.00047 1.95245 A7 1.90764 0.00008 -0.00022 0.00098 0.00076 1.90840 A8 1.89677 -0.00006 0.00008 -0.00065 -0.00057 1.89621 A9 1.95071 -0.00013 -0.00004 -0.00056 -0.00060 1.95012 A10 1.87698 -0.00002 0.00009 -0.00032 -0.00023 1.87675 A11 1.91556 -0.00001 -0.00015 0.00032 0.00017 1.91573 A12 1.91460 0.00014 0.00025 0.00023 0.00048 1.91508 A13 2.18185 0.00005 -0.00013 0.00017 0.00004 2.18189 A14 2.01332 -0.00014 -0.00014 -0.00129 -0.00142 2.01190 A15 2.12697 -0.00025 0.00007 -0.00222 -0.00215 2.12482 A16 2.12469 0.00028 -0.00007 0.00262 0.00255 2.12724 A17 2.03153 -0.00004 -0.00001 -0.00041 -0.00042 2.03111 A18 2.17295 0.00010 0.00001 0.00045 0.00045 2.17340 A19 2.01762 -0.00015 0.00001 -0.00088 -0.00088 2.01674 A20 2.09241 0.00006 -0.00001 0.00056 0.00054 2.09296 A21 2.12567 -0.00004 0.00001 -0.00029 -0.00029 2.12538 A22 2.12848 0.00002 0.00000 0.00015 0.00015 2.12863 A23 2.02903 0.00002 0.00000 0.00014 0.00014 2.02917 A24 4.19517 -0.00009 -0.00027 -0.00112 -0.00138 4.19379 A25 3.13636 0.00001 -0.00046 0.00010 -0.00036 3.13600 D1 -1.17002 -0.00001 -0.00043 0.00105 0.00062 -1.16940 D2 3.06943 0.00000 -0.00046 0.00125 0.00079 3.07023 D3 0.95400 -0.00006 -0.00080 0.00176 0.00096 0.95495 D4 0.87699 0.00003 -0.00036 0.00151 0.00116 0.87814 D5 -1.16675 0.00005 -0.00038 0.00171 0.00133 -1.16542 D6 3.00100 -0.00001 -0.00072 0.00222 0.00150 3.00250 D7 2.97799 0.00001 -0.00043 0.00086 0.00043 2.97841 D8 0.93425 0.00003 -0.00046 0.00106 0.00060 0.93485 D9 -1.18119 -0.00003 -0.00080 0.00157 0.00077 -1.18042 D10 -0.08142 0.00000 -0.00003 0.00347 0.00344 -0.07797 D11 3.06540 -0.00002 0.00044 0.00337 0.00381 3.06921 D12 -2.14583 -0.00002 -0.00010 0.00349 0.00340 -2.14243 D13 1.00099 -0.00003 0.00037 0.00339 0.00376 1.00475 D14 2.04222 0.00007 -0.00004 0.00450 0.00447 2.04668 D15 -1.09415 0.00006 0.00043 0.00440 0.00483 -1.08932 D16 -2.10111 -0.00009 0.00035 -0.00718 -0.00683 -2.10794 D17 1.01933 0.00004 0.00072 -0.00048 0.00025 1.01957 D18 0.01833 -0.00008 -0.00006 -0.00609 -0.00615 0.01219 D19 3.13877 0.00004 0.00032 0.00061 0.00093 3.13970 D20 2.07700 -0.00003 0.00011 -0.00615 -0.00604 2.07096 D21 -1.08575 0.00009 0.00048 0.00055 0.00103 -1.08472 D22 0.00323 0.00012 0.00028 0.00345 0.00373 0.00696 D23 -3.13798 -0.00001 0.00093 -0.00307 -0.00214 -3.14011 D24 -3.14122 -0.00013 0.00063 -0.00619 -0.00556 3.13640 D25 3.12592 0.00021 0.00021 0.00763 0.00785 3.13376 D26 -0.01597 0.00011 0.00022 0.00485 0.00507 -0.01089 D27 0.00633 0.00009 -0.00017 0.00067 0.00050 0.00683 D28 -3.13555 -0.00001 -0.00017 -0.00211 -0.00228 -3.13783 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.018047 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-4.661980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310847 -0.543733 0.313358 2 1 0 -1.985246 -0.442723 1.341946 3 1 0 -1.676967 0.090011 -0.300896 4 6 0 -2.120590 -2.017095 -0.140334 5 1 0 -1.061593 -2.246880 -0.179724 6 1 0 -2.516669 -2.124670 -1.147025 7 6 0 -3.744073 -0.092648 0.171912 8 6 0 -4.520288 0.280411 1.167592 9 1 0 -4.129287 -0.093402 -0.834030 10 1 0 -4.169573 0.294550 2.183134 11 1 0 -5.535463 0.591516 1.009283 12 6 0 -2.817593 -2.981423 0.786739 13 6 0 -2.214940 -3.943427 1.453014 14 1 0 -3.877070 -2.835532 0.896395 15 1 0 -2.754296 -4.601386 2.107600 16 1 0 -1.157330 -4.116359 1.370700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083611 0.000000 3 H 1.086620 1.754358 0.000000 4 C 1.553329 2.166592 2.159277 0.000000 5 H 2.168980 2.534482 2.419593 1.084356 0.000000 6 H 2.162046 3.050628 2.515123 1.087142 1.751529 7 C 1.509179 2.141262 2.128341 2.537063 3.458333 8 C 2.508098 2.641923 3.205804 3.570399 4.490549 9 H 2.196821 3.074704 2.516296 2.866474 3.804778 10 H 2.766522 2.454068 3.524958 3.865299 4.658488 11 H 3.488732 3.712729 4.105614 4.448351 5.430078 12 C 2.534405 2.728745 3.452200 1.508378 2.134746 13 C 3.586911 3.509990 4.431054 2.501683 2.621892 14 H 2.836429 3.082702 3.851332 2.197696 3.071068 15 H 4.458755 4.297923 5.382444 3.483296 3.693345 16 H 3.900286 3.765883 4.556074 2.760073 2.430624 6 7 8 9 10 6 H 0.000000 7 C 2.715737 0.000000 8 C 3.893116 1.316457 0.000000 9 H 2.612384 1.077177 2.073428 0.000000 10 H 4.435615 2.091886 1.074489 3.042270 0.000000 11 H 4.597875 2.092451 1.073513 2.417487 1.825314 12 C 2.136358 3.095383 3.699159 3.562035 3.809169 13 C 3.187338 4.336816 4.820467 4.870112 4.723782 14 H 2.555697 2.840067 3.193177 3.252270 3.396862 15 H 4.096728 5.005524 5.275821 5.555691 5.096950 16 H 3.486197 4.931388 5.539163 5.466036 5.402757 11 12 13 14 15 11 H 0.000000 12 C 4.494690 0.000000 13 C 5.638127 1.316269 0.000000 14 H 3.808894 1.075082 2.073628 0.000000 15 H 5.992280 2.091163 1.073451 2.417825 0.000000 16 H 6.439158 2.094174 1.074812 3.043431 1.824439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659436 -0.916376 -0.482100 2 1 0 -0.515391 -0.482553 -1.464577 3 1 0 -1.010312 -1.936042 -0.615933 4 6 0 0.703219 -0.958842 0.262345 5 1 0 1.363315 -1.659760 -0.236469 6 1 0 0.536615 -1.327318 1.271477 7 6 0 -1.696294 -0.135194 0.287511 8 6 0 -2.275371 0.969744 -0.133014 9 1 0 -1.953976 -0.539193 1.252236 10 1 0 -2.043726 1.400561 -1.089709 11 1 0 -3.007563 1.486489 0.458001 12 6 0 1.352013 0.401744 0.317802 13 6 0 2.536395 0.684434 -0.182090 14 1 0 0.773402 1.172289 0.794529 15 1 0 2.953520 1.671811 -0.123862 16 1 0 3.140960 -0.059344 -0.668419 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0033918 1.9313540 1.6604413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6805562123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692660465 A.U. after 10 cycles Convg = 0.2034D-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 0.000060466 -0.000020788 -0.000019049 2 1 0.000029141 -0.000035244 0.000004385 3 1 0.000035692 0.000048471 -0.000038714 4 6 -0.000070472 0.000121790 0.000122496 5 1 -0.000001374 0.000024209 0.000037878 6 1 -0.000012577 0.000000812 -0.000009910 7 6 0.000006758 -0.000032268 -0.000016132 8 6 0.000050493 0.000184340 0.000018578 9 1 -0.000096590 0.000016719 -0.000026332 10 1 -0.000066276 -0.000057740 0.000015710 11 1 0.000040782 -0.000083446 -0.000030904 12 6 -0.000013717 -0.000191794 -0.000199918 13 6 0.000000659 -0.000085139 -0.000038567 14 1 0.000030448 0.000058166 0.000076765 15 1 0.000004042 0.000022380 0.000067947 16 1 0.000002526 0.000029532 0.000035766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199918 RMS 0.000067395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000190957 RMS 0.000047995 Search for a local minimum. Step number 20 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 14 15 17 16 18 19 20 DE= -2.89D-06 DEPred=-4.66D-06 R= 6.19D-01 SS= 1.41D+00 RLast= 1.99D-02 DXNew= 7.7753D-01 5.9550D-02 Trust test= 6.19D-01 RLast= 1.99D-02 DXMaxT set to 4.62D-01 ITU= 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00240 0.00343 0.01710 0.01924 Eigenvalues --- 0.02960 0.03239 0.03824 0.04162 0.04771 Eigenvalues --- 0.05386 0.05523 0.08775 0.09799 0.09867 Eigenvalues --- 0.12394 0.12836 0.13973 0.14918 0.15809 Eigenvalues --- 0.15967 0.16035 0.16121 0.20377 0.21954 Eigenvalues --- 0.22838 0.23439 0.28744 0.29921 0.30126 Eigenvalues --- 0.31867 0.32109 0.32312 0.32691 0.33859 Eigenvalues --- 0.33902 0.34082 0.34257 0.35408 0.41853 Eigenvalues --- 0.60975 0.86608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-4.21957959D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72095 0.27357 0.00548 Iteration 1 RMS(Cart)= 0.00151753 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04773 0.00001 0.00010 -0.00008 0.00002 2.04774 R2 2.05341 0.00007 0.00020 -0.00009 0.00011 2.05352 R3 2.93537 -0.00002 0.00010 -0.00018 -0.00008 2.93528 R4 2.85193 0.00007 0.00041 -0.00030 0.00011 2.85204 R5 2.04914 -0.00001 0.00006 -0.00009 -0.00003 2.04910 R6 2.05440 0.00001 0.00000 0.00004 0.00004 2.05444 R7 2.85042 0.00006 0.00009 0.00005 0.00015 2.85057 R8 2.48774 0.00000 0.00020 -0.00018 0.00003 2.48777 R9 2.03557 0.00006 0.00017 -0.00006 0.00011 2.03568 R10 2.03049 -0.00001 0.00012 -0.00016 -0.00004 2.03045 R11 2.02864 -0.00006 -0.00005 -0.00007 -0.00013 2.02852 R12 2.48739 0.00006 0.00012 -0.00006 0.00005 2.48744 R13 2.03161 -0.00001 0.00000 -0.00004 -0.00004 2.03157 R14 2.02853 0.00003 0.00009 -0.00005 0.00004 2.02857 R15 2.03110 -0.00001 0.00003 -0.00004 -0.00002 2.03108 A1 1.88277 0.00000 -0.00004 0.00008 0.00005 1.88281 A2 1.90589 -0.00004 -0.00033 0.00014 -0.00019 1.90570 A3 1.92459 0.00004 0.00008 0.00015 0.00023 1.92482 A4 1.89298 0.00002 0.00017 -0.00016 0.00001 1.89299 A5 1.90359 -0.00002 0.00000 -0.00007 -0.00007 1.90353 A6 1.95245 0.00001 0.00012 -0.00014 -0.00003 1.95242 A7 1.90840 -0.00007 -0.00026 -0.00012 -0.00039 1.90801 A8 1.89621 -0.00005 0.00018 -0.00022 -0.00004 1.89616 A9 1.95012 0.00019 0.00016 0.00046 0.00062 1.95073 A10 1.87675 0.00004 0.00009 0.00002 0.00011 1.87686 A11 1.91573 -0.00006 -0.00008 -0.00025 -0.00034 1.91539 A12 1.91508 -0.00005 -0.00007 0.00010 0.00002 1.91510 A13 2.18189 0.00005 -0.00004 0.00025 0.00021 2.18210 A14 2.01190 0.00006 0.00036 0.00002 0.00038 2.01228 A15 2.12482 0.00009 0.00062 -0.00014 0.00048 2.12530 A16 2.12724 -0.00010 -0.00073 0.00023 -0.00050 2.12674 A17 2.03111 0.00000 0.00011 -0.00009 0.00003 2.03114 A18 2.17340 0.00004 -0.00012 0.00027 0.00015 2.17355 A19 2.01674 -0.00002 0.00025 -0.00037 -0.00012 2.01662 A20 2.09296 -0.00002 -0.00015 0.00009 -0.00006 2.09289 A21 2.12538 0.00001 0.00008 -0.00006 0.00002 2.12540 A22 2.12863 0.00000 -0.00004 0.00005 0.00001 2.12863 A23 2.02917 -0.00001 -0.00004 0.00002 -0.00002 2.02915 A24 4.19379 0.00011 0.00032 0.00027 0.00059 4.19438 A25 3.13600 -0.00001 -0.00001 -0.00018 -0.00019 3.13581 D1 -1.16940 0.00000 -0.00028 -0.00055 -0.00082 -1.17022 D2 3.07023 0.00002 -0.00033 -0.00038 -0.00072 3.06951 D3 0.95495 0.00000 -0.00046 -0.00065 -0.00111 0.95385 D4 0.87814 -0.00001 -0.00041 -0.00046 -0.00087 0.87727 D5 -1.16542 0.00001 -0.00046 -0.00030 -0.00076 -1.16618 D6 3.00250 -0.00001 -0.00059 -0.00056 -0.00115 3.00134 D7 2.97841 -0.00002 -0.00022 -0.00074 -0.00097 2.97745 D8 0.93485 0.00000 -0.00028 -0.00058 -0.00086 0.93400 D9 -1.18042 -0.00002 -0.00040 -0.00085 -0.00125 -1.18167 D10 -0.07797 0.00000 -0.00097 0.00038 -0.00059 -0.07856 D11 3.06921 0.00002 -0.00096 0.00056 -0.00040 3.06881 D12 -2.14243 -0.00001 -0.00097 0.00023 -0.00074 -2.14318 D13 1.00475 0.00000 -0.00096 0.00041 -0.00056 1.00420 D14 2.04668 -0.00002 -0.00125 0.00056 -0.00069 2.04599 D15 -1.08932 -0.00001 -0.00125 0.00074 -0.00050 -1.08982 D16 -2.10794 0.00004 0.00199 -0.00240 -0.00041 -2.10835 D17 1.01957 -0.00003 0.00010 -0.00342 -0.00332 1.01626 D18 0.01219 0.00003 0.00170 -0.00242 -0.00072 0.01146 D19 3.13970 -0.00004 -0.00018 -0.00344 -0.00363 3.13607 D20 2.07096 0.00001 0.00171 -0.00249 -0.00078 2.07018 D21 -1.08472 -0.00006 -0.00017 -0.00351 -0.00368 -1.08840 D22 0.00696 -0.00006 -0.00098 0.00012 -0.00085 0.00611 D23 -3.14011 0.00003 0.00082 0.00019 0.00101 -3.13910 D24 3.13640 0.00008 0.00170 0.00007 0.00177 3.13817 D25 3.13376 -0.00009 -0.00214 -0.00037 -0.00251 3.13125 D26 -0.01089 0.00000 -0.00136 0.00092 -0.00044 -0.01133 D27 0.00683 -0.00002 -0.00018 0.00069 0.00051 0.00734 D28 -3.13783 0.00008 0.00060 0.00199 0.00258 -3.13525 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006666 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-7.730331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310768 -0.543711 0.313623 2 1 0 -1.985374 -0.443155 1.342329 3 1 0 -1.676293 0.089771 -0.300389 4 6 0 -2.121174 -2.017100 -0.140112 5 1 0 -1.062192 -2.246807 -0.179877 6 1 0 -2.517685 -2.124512 -1.146674 7 6 0 -3.743733 -0.091800 0.171572 8 6 0 -4.520627 0.280949 1.166857 9 1 0 -4.128733 -0.091653 -0.834517 10 1 0 -4.171469 0.293662 2.182934 11 1 0 -5.535686 0.591663 1.007489 12 6 0 -2.817432 -2.981987 0.787065 13 6 0 -2.214410 -3.944569 1.452227 14 1 0 -3.876290 -2.834194 0.899923 15 1 0 -2.752970 -4.601392 2.108640 16 1 0 -1.156987 -4.117956 1.368575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083619 0.000000 3 H 1.086677 1.754441 0.000000 4 C 1.553286 2.166420 2.159286 0.000000 5 H 2.168645 2.534273 2.418934 1.084338 0.000000 6 H 2.161992 3.050484 2.515390 1.087164 1.751603 7 C 1.509236 2.141483 2.128385 2.537051 3.458068 8 C 2.508297 2.642466 3.206181 3.570235 4.490436 9 H 2.197175 3.075093 2.516479 2.867026 3.804854 10 H 2.767260 2.455306 3.526240 3.865214 4.658805 11 H 3.488642 3.713176 4.105770 4.447643 5.429447 12 C 2.534964 2.728792 3.452600 1.508455 2.134557 13 C 3.587693 3.510617 4.431380 2.501874 2.621787 14 H 2.835651 3.080317 3.851013 2.197668 3.070853 15 H 4.458969 4.297368 5.382347 3.483477 3.693252 16 H 3.901200 3.767104 4.556323 2.760323 2.430615 6 7 8 9 10 6 H 0.000000 7 C 2.715306 0.000000 8 C 3.892358 1.316472 0.000000 9 H 2.612552 1.077237 2.073141 0.000000 10 H 4.434959 2.092156 1.074470 3.042254 0.000000 11 H 4.596341 2.092122 1.073446 2.416490 1.825257 12 C 2.136459 3.096780 3.700252 3.564136 3.809428 13 C 3.187298 4.338518 4.822352 4.872247 4.725105 14 H 2.556954 2.840562 3.192263 3.254772 3.393632 15 H 4.097238 5.007021 5.277198 5.558115 5.096981 16 H 3.485943 4.932951 5.541221 5.467723 5.404873 11 12 13 14 15 11 H 0.000000 12 C 4.495382 0.000000 13 C 5.639687 1.316298 0.000000 14 H 3.808105 1.075062 2.073600 0.000000 15 H 5.993652 2.091217 1.073472 2.417816 0.000000 16 H 6.440799 2.094196 1.074804 3.043400 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659505 -0.916180 -0.482321 2 1 0 -0.515039 -0.482180 -1.464667 3 1 0 -1.009974 -1.936008 -0.616443 4 6 0 0.702845 -0.958243 0.262614 5 1 0 1.362775 -1.659572 -0.235803 6 1 0 0.535833 -1.326201 1.271891 7 6 0 -1.696995 -0.135568 0.287128 8 6 0 -2.275981 0.969661 -0.132803 9 1 0 -1.955495 -0.539878 1.251572 10 1 0 -2.043589 1.402123 -1.088551 11 1 0 -3.007838 1.485894 0.458952 12 6 0 1.352621 0.401980 0.317582 13 6 0 2.537633 0.683615 -0.181486 14 1 0 0.772928 1.173864 0.790774 15 1 0 2.954358 1.671318 -0.125598 16 1 0 3.142342 -0.060947 -0.666416 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074638 1.9302096 1.6596769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 217.6654299025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661185 A.U. after 8 cycles Convg = 0.8586D-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 -0.000009152 -0.000018870 -0.000008407 2 1 0.000003850 0.000000743 0.000003962 3 1 0.000018447 0.000006902 -0.000012540 4 6 -0.000014058 -0.000004046 0.000009369 5 1 0.000015146 -0.000000817 -0.000005781 6 1 0.000006596 0.000001723 -0.000002888 7 6 -0.000008621 -0.000011729 0.000014256 8 6 0.000023606 0.000026129 0.000008103 9 1 -0.000013212 0.000003740 -0.000009287 10 1 -0.000015672 -0.000008611 0.000006190 11 1 -0.000001995 -0.000009735 -0.000009724 12 6 0.000006612 0.000044838 0.000022588 13 6 0.000013759 0.000016357 0.000022977 14 1 -0.000017458 -0.000018700 -0.000016219 15 1 -0.000006104 -0.000013004 -0.000004105 16 1 -0.000001744 -0.000014920 -0.000018492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044838 RMS 0.000014077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028958 RMS 0.000009270 Search for a local minimum. Step number 21 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 14 15 17 16 18 19 20 21 DE= -7.20D-07 DEPred=-7.73D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 8.35D-03 DXMaxT set to 4.62D-01 ITU= 0 1 1 1 -1 0 -1 -1 1 -1 1 1 1 1 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00203 0.00239 0.00346 0.01831 0.01990 Eigenvalues --- 0.03051 0.03465 0.03915 0.04166 0.04756 Eigenvalues --- 0.05388 0.05508 0.08776 0.09761 0.09882 Eigenvalues --- 0.12030 0.12829 0.13912 0.14918 0.15838 Eigenvalues --- 0.15944 0.16018 0.16113 0.20411 0.21943 Eigenvalues --- 0.22747 0.23376 0.28746 0.29884 0.30214 Eigenvalues --- 0.31870 0.32102 0.32154 0.32732 0.33881 Eigenvalues --- 0.33892 0.34074 0.34357 0.35421 0.41803 Eigenvalues --- 0.60931 0.86407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-2.07280132D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79370 0.14043 0.06354 0.00234 Iteration 1 RMS(Cart)= 0.00042282 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04774 0.00000 0.00002 0.00001 0.00002 2.04777 R2 2.05352 0.00002 0.00002 0.00004 0.00007 2.05359 R3 2.93528 -0.00001 0.00004 -0.00009 -0.00005 2.93524 R4 2.85204 0.00001 0.00007 -0.00002 0.00005 2.85209 R5 2.04910 0.00002 0.00002 0.00003 0.00005 2.04915 R6 2.05444 0.00000 -0.00001 0.00001 0.00000 2.05445 R7 2.85057 0.00000 -0.00001 0.00000 -0.00001 2.85056 R8 2.48777 0.00000 0.00004 -0.00003 0.00002 2.48779 R9 2.03568 0.00001 0.00002 0.00001 0.00003 2.03571 R10 2.03045 0.00000 0.00003 -0.00002 0.00001 2.03047 R11 2.02852 0.00000 0.00001 -0.00001 0.00000 2.02852 R12 2.48744 0.00001 0.00002 0.00000 0.00002 2.48746 R13 2.03157 0.00001 0.00001 0.00003 0.00004 2.03161 R14 2.02857 0.00001 0.00001 0.00001 0.00003 2.02860 R15 2.03108 0.00000 0.00001 0.00000 0.00001 2.03110 A1 1.88281 0.00000 -0.00002 0.00001 -0.00001 1.88281 A2 1.90570 0.00000 -0.00004 -0.00001 -0.00004 1.90566 A3 1.92482 0.00000 -0.00003 0.00002 -0.00001 1.92481 A4 1.89299 -0.00001 0.00004 -0.00006 -0.00002 1.89296 A5 1.90353 0.00001 0.00001 0.00005 0.00006 1.90359 A6 1.95242 0.00000 0.00003 0.00000 0.00003 1.95245 A7 1.90801 0.00000 0.00001 -0.00003 -0.00002 1.90799 A8 1.89616 0.00000 0.00005 -0.00007 -0.00001 1.89615 A9 1.95073 0.00000 -0.00009 0.00015 0.00006 1.95080 A10 1.87686 0.00000 0.00000 -0.00002 -0.00002 1.87684 A11 1.91539 0.00000 0.00004 0.00001 0.00005 1.91544 A12 1.91510 0.00000 -0.00001 -0.00006 -0.00007 1.91503 A13 2.18210 0.00002 -0.00006 0.00014 0.00009 2.18218 A14 2.01228 0.00000 0.00000 0.00007 0.00007 2.01235 A15 2.12530 0.00003 0.00005 0.00015 0.00020 2.12550 A16 2.12674 -0.00002 -0.00007 -0.00014 -0.00021 2.12653 A17 2.03114 0.00000 0.00002 -0.00001 0.00001 2.03115 A18 2.17355 -0.00001 -0.00006 0.00002 -0.00004 2.17351 A19 2.01662 0.00001 0.00008 -0.00003 0.00005 2.01667 A20 2.09289 0.00000 -0.00002 0.00003 0.00000 2.09289 A21 2.12540 0.00000 0.00002 -0.00002 0.00000 2.12540 A22 2.12863 0.00000 -0.00001 0.00001 0.00000 2.12863 A23 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A24 4.19438 0.00002 -0.00006 0.00022 0.00016 4.19453 A25 3.13581 0.00000 0.00002 -0.00002 0.00000 3.13581 D1 -1.17022 0.00000 0.00009 0.00006 0.00015 -1.17007 D2 3.06951 0.00000 0.00005 0.00014 0.00019 3.06970 D3 0.95385 0.00000 0.00008 0.00016 0.00025 0.95409 D4 0.87727 0.00000 0.00007 0.00004 0.00010 0.87737 D5 -1.16618 0.00000 0.00003 0.00011 0.00014 -1.16604 D6 3.00134 0.00000 0.00007 0.00013 0.00020 3.00154 D7 2.97745 0.00000 0.00013 0.00005 0.00018 2.97762 D8 0.93400 0.00001 0.00009 0.00013 0.00022 0.93421 D9 -1.18167 0.00000 0.00013 0.00015 0.00027 -1.18140 D10 -0.07856 0.00000 -0.00011 -0.00031 -0.00042 -0.07898 D11 3.06881 0.00000 -0.00012 -0.00029 -0.00042 3.06839 D12 -2.14318 0.00000 -0.00008 -0.00036 -0.00044 -2.14362 D13 1.00420 0.00000 -0.00010 -0.00034 -0.00044 1.00376 D14 2.04599 0.00000 -0.00016 -0.00031 -0.00047 2.04553 D15 -1.08982 0.00000 -0.00017 -0.00029 -0.00046 -1.09028 D16 -2.10835 -0.00001 0.00057 -0.00145 -0.00088 -2.10923 D17 1.01626 0.00001 0.00074 -0.00095 -0.00021 1.01605 D18 0.01146 -0.00001 0.00055 -0.00138 -0.00083 0.01064 D19 3.13607 0.00001 0.00072 -0.00087 -0.00016 3.13592 D20 2.07018 -0.00001 0.00057 -0.00143 -0.00086 2.06932 D21 -1.08840 0.00001 0.00074 -0.00093 -0.00019 -1.08859 D22 0.00611 -0.00001 -0.00004 -0.00022 -0.00027 0.00584 D23 -3.13910 0.00000 0.00003 0.00017 0.00019 -3.13891 D24 3.13817 0.00001 0.00007 0.00037 0.00043 3.13860 D25 3.13125 0.00002 0.00002 0.00053 0.00055 3.13180 D26 -0.01133 -0.00001 -0.00022 0.00011 -0.00012 -0.01145 D27 0.00734 0.00000 -0.00016 0.00001 -0.00015 0.00719 D28 -3.13525 -0.00003 -0.00040 -0.00041 -0.00081 -3.13606 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-4.979578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0745 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8773 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1887 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.284 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4603 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.0641 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8653 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3211 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6421 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.7688 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5362 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7437 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.7272 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.025 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.295 -DE/DX = 0.0 ! ! A15 A(7,8,10) 121.7706 -DE/DX = 0.0 ! ! A16 A(7,8,11) 121.8535 -DE/DX = 0.0 ! ! A17 A(10,8,11) 116.3756 -DE/DX = 0.0 ! ! A18 A(4,12,13) 124.5351 -DE/DX = 0.0 ! ! A19 A(4,12,14) 115.5439 -DE/DX = 0.0 ! ! A20 A(13,12,14) 119.9139 -DE/DX = 0.0 ! ! A21 A(12,13,15) 121.7766 -DE/DX = 0.0 ! ! A22 A(12,13,16) 121.9616 -DE/DX = 0.0 ! ! A23 A(15,13,16) 116.2617 -DE/DX = 0.0 ! ! A24 L(8,7,9,1,-1) 240.32 -DE/DX = 0.0 ! ! A25 L(8,7,9,1,-2) 179.6688 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -67.0489 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 175.87 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 54.6514 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 50.2639 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -66.8172 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 171.9642 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 170.5951 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 53.514 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -67.7047 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -4.5014 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 175.8299 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -122.7951 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 57.5362 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 117.2268 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -62.442 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -120.7995 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 58.2272 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 0.6569 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 179.6836 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 118.6126 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -62.3607 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 0.3498 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -179.8573 -DE/DX = 0.0 ! ! D24 D(7,8,10,11) 179.8036 -DE/DX = 0.0 ! ! D25 D(4,12,13,15) 179.4076 -DE/DX = 0.0 ! ! D26 D(4,12,13,16) -0.6494 -DE/DX = 0.0 ! ! D27 D(14,12,13,15) 0.4207 -DE/DX = 0.0 ! ! D28 D(14,12,13,16) -179.6363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310768 -0.543711 0.313623 2 1 0 -1.985374 -0.443155 1.342329 3 1 0 -1.676293 0.089771 -0.300389 4 6 0 -2.121174 -2.017100 -0.140112 5 1 0 -1.062192 -2.246807 -0.179877 6 1 0 -2.517685 -2.124512 -1.146674 7 6 0 -3.743733 -0.091800 0.171572 8 6 0 -4.520627 0.280949 1.166857 9 1 0 -4.128733 -0.091653 -0.834517 10 1 0 -4.171469 0.293662 2.182934 11 1 0 -5.535686 0.591663 1.007489 12 6 0 -2.817432 -2.981987 0.787065 13 6 0 -2.214410 -3.944569 1.452227 14 1 0 -3.876290 -2.834194 0.899923 15 1 0 -2.752970 -4.601392 2.108640 16 1 0 -1.156987 -4.117956 1.368575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083619 0.000000 3 H 1.086677 1.754441 0.000000 4 C 1.553286 2.166420 2.159286 0.000000 5 H 2.168645 2.534273 2.418934 1.084338 0.000000 6 H 2.161992 3.050484 2.515390 1.087164 1.751603 7 C 1.509236 2.141483 2.128385 2.537051 3.458068 8 C 2.508297 2.642466 3.206181 3.570235 4.490436 9 H 2.197175 3.075093 2.516479 2.867026 3.804854 10 H 2.767260 2.455306 3.526240 3.865214 4.658805 11 H 3.488642 3.713176 4.105770 4.447643 5.429447 12 C 2.534964 2.728792 3.452600 1.508455 2.134557 13 C 3.587693 3.510617 4.431380 2.501874 2.621787 14 H 2.835651 3.080317 3.851013 2.197668 3.070853 15 H 4.458969 4.297368 5.382347 3.483477 3.693252 16 H 3.901200 3.767104 4.556323 2.760323 2.430615 6 7 8 9 10 6 H 0.000000 7 C 2.715306 0.000000 8 C 3.892358 1.316472 0.000000 9 H 2.612552 1.077237 2.073141 0.000000 10 H 4.434959 2.092156 1.074470 3.042254 0.000000 11 H 4.596341 2.092122 1.073446 2.416490 1.825257 12 C 2.136459 3.096780 3.700252 3.564136 3.809428 13 C 3.187298 4.338518 4.822352 4.872247 4.725105 14 H 2.556954 2.840562 3.192263 3.254772 3.393632 15 H 4.097238 5.007021 5.277198 5.558115 5.096981 16 H 3.485943 4.932951 5.541221 5.467723 5.404873 11 12 13 14 15 11 H 0.000000 12 C 4.495382 0.000000 13 C 5.639687 1.316298 0.000000 14 H 3.808105 1.075062 2.073600 0.000000 15 H 5.993652 2.091217 1.073472 2.417816 0.000000 16 H 6.440799 2.094196 1.074804 3.043400 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659505 -0.916180 -0.482321 2 1 0 -0.515039 -0.482180 -1.464667 3 1 0 -1.009974 -1.936008 -0.616443 4 6 0 0.702845 -0.958243 0.262614 5 1 0 1.362775 -1.659572 -0.235803 6 1 0 0.535833 -1.326201 1.271891 7 6 0 -1.696995 -0.135568 0.287128 8 6 0 -2.275981 0.969661 -0.132803 9 1 0 -1.955495 -0.539878 1.251572 10 1 0 -2.043589 1.402123 -1.088551 11 1 0 -3.007838 1.485894 0.458952 12 6 0 1.352621 0.401980 0.317582 13 6 0 2.537633 0.683615 -0.181486 14 1 0 0.772928 1.173864 0.790774 15 1 0 2.954358 1.671318 -0.125598 16 1 0 3.142342 -0.060947 -0.666416 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074638 1.9302096 1.6596769 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33293 0.35808 0.36385 0.37591 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43549 0.50526 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60602 0.86676 0.87432 0.94273 Alpha virt. eigenvalues -- 0.95008 0.96969 1.01302 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10363 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34793 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40008 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44696 1.53749 1.59654 1.63876 1.66024 Alpha virt. eigenvalues -- 1.73923 1.77057 2.01319 2.08162 2.33010 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455962 0.388729 0.386847 0.248879 -0.037505 -0.048712 2 H 0.388729 0.489408 -0.021918 -0.041341 -0.000743 0.003157 3 H 0.386847 -0.021918 0.503820 -0.044831 -0.002193 -0.000456 4 C 0.248879 -0.041341 -0.044831 5.462607 0.393964 0.383745 5 H -0.037505 -0.000743 -0.002193 0.393964 0.491664 -0.023282 6 H -0.048712 0.003157 -0.000456 0.383745 -0.023282 0.514253 7 C 0.270165 -0.048853 -0.048704 -0.091477 0.003525 -0.001455 8 C -0.078919 0.001850 0.001059 0.000617 -0.000048 0.000181 9 H -0.040635 0.002209 -0.000653 0.000036 -0.000037 0.001980 10 H -0.001788 0.002249 0.000055 0.000001 0.000000 0.000006 11 H 0.002579 0.000054 -0.000063 -0.000071 0.000001 0.000000 12 C -0.090482 -0.000315 0.004085 0.265662 -0.050610 -0.048367 13 C 0.000536 0.000865 -0.000026 -0.080360 0.001972 0.000669 14 H -0.001724 0.000339 0.000020 -0.039537 0.002173 -0.000050 15 H -0.000070 -0.000011 0.000001 0.002671 0.000058 -0.000066 16 H 0.000013 0.000046 -0.000001 -0.001841 0.002396 0.000083 7 8 9 10 11 12 1 C 0.270165 -0.078919 -0.040635 -0.001788 0.002579 -0.090482 2 H -0.048853 0.001850 0.002209 0.002249 0.000054 -0.000315 3 H -0.048704 0.001059 -0.000653 0.000055 -0.000063 0.004085 4 C -0.091477 0.000617 0.000036 0.000001 -0.000071 0.265662 5 H 0.003525 -0.000048 -0.000037 0.000000 0.000001 -0.050610 6 H -0.001455 0.000181 0.001980 0.000006 0.000000 -0.048367 7 C 5.288918 0.541978 0.397748 -0.054401 -0.051560 -0.000164 8 C 0.541978 5.195643 -0.041040 0.399418 0.395988 0.000110 9 H 0.397748 -0.041040 0.460391 0.002299 -0.002094 0.000154 10 H -0.054401 0.399418 0.002299 0.464976 -0.021369 0.000066 11 H -0.051560 0.395988 -0.002094 -0.021369 0.466321 0.000002 12 C -0.000164 0.000110 0.000154 0.000066 0.000002 5.290705 13 C 0.000198 0.000054 0.000000 0.000004 0.000000 0.544571 14 H 0.004260 0.001673 0.000078 0.000050 0.000035 0.394989 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051774 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054819 13 14 15 16 1 C 0.000536 -0.001724 -0.000070 0.000013 2 H 0.000865 0.000339 -0.000011 0.000046 3 H -0.000026 0.000020 0.000001 -0.000001 4 C -0.080360 -0.039537 0.002671 -0.001841 5 H 0.001972 0.002173 0.000058 0.002396 6 H 0.000669 -0.000050 -0.000066 0.000083 7 C 0.000198 0.004260 0.000001 -0.000001 8 C 0.000054 0.001673 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000004 0.000050 0.000000 0.000000 11 H 0.000000 0.000035 0.000000 0.000000 12 C 0.544571 0.394989 -0.051774 -0.054819 13 C 5.195729 -0.038971 0.396780 0.399797 14 H -0.038971 0.441886 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467839 -0.021972 16 H 0.399797 0.002189 -0.021972 0.472546 Mulliken atomic charges: 1 1 C -0.453873 2 H 0.224274 3 H 0.222957 4 C -0.458724 5 H 0.218666 6 H 0.218314 7 C -0.210177 8 C -0.418563 9 H 0.219564 10 H 0.208435 11 H 0.210176 12 C -0.203814 13 C -0.421818 14 H 0.234532 15 H 0.208484 16 H 0.201565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006641 4 C -0.021743 7 C 0.009388 8 C 0.000048 12 C 0.030718 13 C -0.011769 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1593 Y= -0.2968 Z= 0.0508 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0505 YY= -37.4386 ZZ= -39.2175 XY= -0.8889 XZ= -2.1032 YZ= -0.1637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1483 YY= 1.4636 ZZ= -0.3153 XY= -0.8889 XZ= -2.1032 YZ= -0.1637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7312 YYY= 0.4728 ZZZ= 0.0833 XYY= 0.1310 XXY= 4.9290 XXZ= -1.0612 XZZ= -4.0022 YZZ= -0.8151 YYZ= -0.1334 XYZ= 1.8090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8303 YYYY= -212.8798 ZZZZ= -90.0311 XXXY= -11.2240 XXXZ= -30.3090 YYYX= 2.8111 YYYZ= 1.4233 ZZZX= -2.5844 ZZZY= -2.9713 XXYY= -148.5204 XXZZ= -145.8628 YYZZ= -50.9588 XXYZ= 1.2956 YYXZ= 0.0200 ZZXY= -3.3506 N-N= 2.176654299025D+02 E-N=-9.735477444505D+02 KE= 2.312812024254D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|MAW210|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||gauche3_maw||0,1|C,-2.3107679965,-0.543711284 1,0.3136225056|H,-1.985374209,-0.4431549297,1.3423291346|H,-1.67629337 82,0.089770913,-0.300388734|C,-2.1211740452,-2.0171003753,-0.140111803 7|H,-1.0621921521,-2.2468071459,-0.1798774133|H,-2.5176851688,-2.12451 1798,-1.1466741163|C,-3.7437333564,-0.091799982,0.1715721974|C,-4.5206 270943,0.2809491755,1.1668574595|H,-4.1287327699,-0.0916533734,-0.8345 172702|H,-4.1714693214,0.293662212,2.1829342332|H,-5.5356856554,0.5916 632626,1.0074892879|C,-2.8174322247,-2.9819865497,0.7870651534|C,-2.21 44101455,-3.9445689586,1.4522270612|H,-3.8762897181,-2.8341941892,0.89 99225689|H,-2.7529703263,-4.60139216,2.10863953|H,-1.156987438,-4.1179 557373,1.3685752658||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692661 2|RMSD=8.586e-009|RMSF=1.408e-005|Dipole=0.042611,0.0803177,-0.0984688 |Quadrupole=1.3649933,-1.9658249,0.6008316,-0.4679742,-0.2214705,-0.75 38255|PG=C01 [X(C6H10)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 16:01:16 2012.