Entering Link 1 = C:\G09W\l1.exe PID= 2148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=250MB %chk=H:\3rd year\Comp labs\Module 3\Cope\part A.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08239 3.8008 0.02658 C 0.27232 3.7764 -0.00074 H -1.59657 4.73845 -0.00989 H 0.79068 2.84035 -0.00001 H 0.82357 4.6932 -0.02304 C -1.87835 2.48258 0.00762 C -3.38647 2.79378 -0.0104 H -1.64253 1.91095 0.88084 H -1.61936 1.92209 -0.86627 H -3.64546 3.35427 0.86349 H -3.62229 3.36541 -0.88363 C -4.18244 1.47556 -0.02936 C -5.53714 1.49996 -0.00204 H -3.66825 0.53791 0.0071 H -6.08839 0.58316 0.02025 H -6.0555 2.43601 -0.00277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6996 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0672 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0868 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -177.8036 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 2.1964 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -2.1964 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 177.8036 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -177.7951 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 62.2049 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -57.7951 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -2.2049 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -122.2049 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 117.7951 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 177.7951 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 2.2049 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 57.7951 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -117.7951 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -62.2049 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 122.2049 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -177.8036 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 177.8036 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 -1.082386 3.800795 0.026578 2 6 0 0.272319 3.776404 -0.000740 3 1 0 -1.596567 4.738446 -0.009885 4 1 0 0.790675 2.840345 -0.000010 5 1 0 0.823572 4.693205 -0.023038 6 6 0 -1.878350 2.482583 0.007616 7 6 0 -3.386472 2.793777 -0.010400 8 1 0 -1.642528 1.910953 0.880844 9 1 0 -1.619359 1.922094 -0.866269 10 1 0 -3.645463 3.354266 0.863486 11 1 0 -3.622293 3.365407 -0.883628 12 6 0 -4.182436 1.475565 -0.029362 13 6 0 -5.537141 1.499956 -0.002044 14 1 0 -3.668255 0.537914 0.007102 15 1 0 -6.088393 0.583155 0.020255 16 1 0 -6.055497 2.436015 -0.002773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.101985 0.000000 4 H 2.105120 1.070000 3.049887 0.000000 5 H 2.105120 1.070000 2.420597 1.853294 0.000000 6 C 1.540000 2.509864 2.273461 2.692906 3.491155 7 C 2.514809 3.788456 2.643010 4.177420 4.618707 8 H 2.148263 2.814913 2.964832 2.749574 3.826170 9 H 2.148263 2.786763 2.943764 2.720634 3.789195 10 H 2.732978 4.034117 2.622348 4.548523 4.748785 11 H 2.732978 4.014525 2.598505 4.531088 4.719044 12 C 3.875582 5.013932 4.163351 5.157065 5.950912 13 C 5.013932 6.239554 5.100588 6.468222 7.117298 14 H 4.163351 5.100588 4.683658 5.018296 6.119138 15 H 5.950912 7.117298 6.119138 7.239952 8.041743 16 H 5.157065 6.468222 5.018296 6.858102 7.239952 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.788456 2.509864 4.014525 4.034117 2.786763 14 H 2.643010 2.273461 2.598505 2.622348 2.943764 15 H 4.618707 3.491155 4.719044 4.748785 3.789195 16 H 4.177420 2.692906 4.531088 4.548523 2.720634 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.814913 1.355200 0.000000 14 H 2.964832 1.070000 2.101985 0.000000 15 H 3.826170 2.105120 1.070000 2.420597 0.000000 16 H 2.749574 2.105120 1.070000 3.049887 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550025 1.162615 0.027970 2 6 0 2.904730 1.138224 0.000652 3 1 0 1.035844 2.100266 -0.008494 4 1 0 3.423086 0.202165 0.001381 5 1 0 3.455982 2.055025 -0.021647 6 6 0 0.754061 -0.155597 0.009008 7 6 0 -0.754061 0.155597 -0.009008 8 1 0 0.989882 -0.727227 0.882236 9 1 0 1.013052 -0.716086 -0.864877 10 1 0 -1.013052 0.716086 0.864877 11 1 0 -0.989882 0.727227 -0.882236 12 6 0 -1.550025 -1.162615 -0.027970 13 6 0 -2.904730 -1.138224 -0.000652 14 1 0 -1.035844 -2.100266 0.008494 15 1 0 -3.455982 -2.055025 0.021647 16 1 0 -3.423086 -0.202165 -0.001381 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9174867 1.2884906 1.2284033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5766348133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.677022418 A.U. after 11 cycles Convg = 0.5285D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17712 -11.17708 -11.16579 -11.16559 -11.15946 Alpha occ. eigenvalues -- -11.15944 -1.09372 -1.04168 -0.97235 -0.85510 Alpha occ. eigenvalues -- -0.77464 -0.75039 -0.64013 -0.63499 -0.61832 Alpha occ. eigenvalues -- -0.58734 -0.55906 -0.52228 -0.50141 -0.48894 Alpha occ. eigenvalues -- -0.45709 -0.35326 -0.35167 Alpha virt. eigenvalues -- 0.16379 0.18976 0.28285 0.29560 0.30517 Alpha virt. eigenvalues -- 0.31497 0.32434 0.34190 0.36253 0.37154 Alpha virt. eigenvalues -- 0.39466 0.42028 0.45173 0.46755 0.50793 Alpha virt. eigenvalues -- 0.57525 0.57807 0.88699 0.89942 0.94287 Alpha virt. eigenvalues -- 0.95821 0.99971 1.00096 1.03410 1.05593 Alpha virt. eigenvalues -- 1.06905 1.09091 1.09831 1.10164 1.14881 Alpha virt. eigenvalues -- 1.19888 1.22287 1.29103 1.33216 1.34042 Alpha virt. eigenvalues -- 1.37840 1.39236 1.41178 1.41447 1.43988 Alpha virt. eigenvalues -- 1.44219 1.46476 1.59052 1.64604 1.66213 Alpha virt. eigenvalues -- 1.74358 1.76091 2.01769 2.05402 2.15390 Alpha virt. eigenvalues -- 2.63603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283481 0.540254 0.400140 -0.054654 -0.050352 0.272633 2 C 0.540254 5.218093 -0.040007 0.400473 0.394102 -0.087685 3 H 0.400140 -0.040007 0.446764 0.002006 -0.001378 -0.032930 4 H -0.054654 0.400473 0.002006 0.463862 -0.019006 -0.001149 5 H -0.050352 0.394102 -0.001378 -0.019006 0.463846 0.002548 6 C 0.272633 -0.087685 -0.032930 -0.001149 0.002548 5.444485 7 C -0.076035 0.003464 -0.003176 0.000008 -0.000069 0.243301 8 H -0.044654 -0.001506 0.001566 0.000745 -0.000018 0.387257 9 H -0.044568 -0.002131 0.001596 0.000766 -0.000012 0.388598 10 H -0.000507 0.000052 0.001036 0.000002 0.000000 -0.044517 11 H -0.000825 0.000056 0.001150 0.000002 0.000000 -0.044068 12 C 0.004549 -0.000074 0.000063 0.000001 0.000000 -0.076035 13 C -0.000074 0.000000 -0.000001 0.000000 0.000000 0.003464 14 H 0.000063 -0.000001 0.000002 0.000000 0.000000 -0.003176 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000069 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000008 7 8 9 10 11 12 1 C -0.076035 -0.044654 -0.044568 -0.000507 -0.000825 0.004549 2 C 0.003464 -0.001506 -0.002131 0.000052 0.000056 -0.000074 3 H -0.003176 0.001566 0.001596 0.001036 0.001150 0.000063 4 H 0.000008 0.000745 0.000766 0.000002 0.000002 0.000001 5 H -0.000069 -0.000018 -0.000012 0.000000 0.000000 0.000000 6 C 0.243301 0.387257 0.388598 -0.044517 -0.044068 -0.076035 7 C 5.444485 -0.044068 -0.044517 0.388598 0.387257 0.272633 8 H -0.044068 0.489951 -0.023789 -0.001919 0.003159 -0.000825 9 H -0.044517 -0.023789 0.488404 0.003135 -0.001919 -0.000507 10 H 0.388598 -0.001919 0.003135 0.488404 -0.023789 -0.044568 11 H 0.387257 0.003159 -0.001919 -0.023789 0.489951 -0.044654 12 C 0.272633 -0.000825 -0.000507 -0.044568 -0.044654 5.283481 13 C -0.087685 0.000056 0.000052 -0.002131 -0.001506 0.540254 14 H -0.032930 0.001150 0.001036 0.001596 0.001566 0.400140 15 H 0.002548 0.000000 0.000000 -0.000012 -0.000018 -0.050352 16 H -0.001149 0.000002 0.000002 0.000766 0.000745 -0.054654 13 14 15 16 1 C -0.000074 0.000063 0.000000 0.000001 2 C 0.000000 -0.000001 0.000000 0.000000 3 H -0.000001 0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.003464 -0.003176 -0.000069 0.000008 7 C -0.087685 -0.032930 0.002548 -0.001149 8 H 0.000056 0.001150 0.000000 0.000002 9 H 0.000052 0.001036 0.000000 0.000002 10 H -0.002131 0.001596 -0.000012 0.000766 11 H -0.001506 0.001566 -0.000018 0.000745 12 C 0.540254 0.400140 -0.050352 -0.054654 13 C 5.218093 -0.040007 0.394102 0.400473 14 H -0.040007 0.446764 -0.001378 0.002006 15 H 0.394102 -0.001378 0.463846 -0.019006 16 H 0.400473 0.002006 -0.019006 0.463862 Mulliken atomic charges: 1 1 C -0.229452 2 C -0.425090 3 H 0.223171 4 H 0.206946 5 H 0.210340 6 C -0.452664 7 C -0.452664 8 H 0.232896 9 H 0.233853 10 H 0.233853 11 H 0.232896 12 C -0.229452 13 C -0.425090 14 H 0.223171 15 H 0.210340 16 H 0.206946 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006282 2 C -0.007804 6 C 0.014085 7 C 0.014085 12 C -0.006282 13 C -0.007804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.1486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6796 YY= -36.5170 ZZ= -42.4316 XY= -1.2318 XZ= -0.2653 YZ= -0.2221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5298 YY= 2.6924 ZZ= -3.2222 XY= -1.2318 XZ= -0.2653 YZ= -0.2221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.1566 YYYY= -266.3755 ZZZZ= -56.4481 XXXY= -186.6908 XXXZ= -3.8093 YYYX= -177.6599 YYYZ= -1.7551 ZZZX= -1.7692 ZZZY= -0.9784 XXYY= -196.6008 XXZZ= -199.7726 YYZZ= -63.8991 XXYZ= -1.5764 YYXZ= -1.4730 ZZXY= -78.5721 N-N= 2.105766348133D+02 E-N=-9.592292019293D+02 KE= 2.311355900579D+02 Symmetry AG KE= 1.171490252927D+02 Symmetry AU KE= 1.139865647653D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057706426 -0.022525736 -0.007737481 2 6 -0.053829891 0.009433036 0.002644009 3 1 -0.004776923 0.000641021 0.002419028 4 1 0.005407646 0.000108176 0.000110811 5 1 0.005723236 -0.001017586 0.000264919 6 6 -0.007297791 0.037187322 0.002210274 7 6 0.007297791 -0.037187322 -0.002210274 8 1 0.002656350 -0.006471594 0.007428608 9 1 0.003076919 -0.005918535 -0.007292653 10 1 -0.003076919 0.005918535 0.007292653 11 1 -0.002656350 0.006471594 -0.007428608 12 6 -0.057706426 0.022525736 0.007737481 13 6 0.053829891 -0.009433036 -0.002644009 14 1 0.004776923 -0.000641021 -0.002419028 15 1 -0.005723236 0.001017586 -0.000264919 16 1 -0.005407646 -0.000108176 -0.000110811 ------------------------------------------------------------------- Cartesian Forces: Max 0.057706426 RMS 0.018958276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042897699 RMS 0.009096979 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53912232D-02 EMin= 2.36824035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03700151 RMS(Int)= 0.00136651 Iteration 2 RMS(Cart)= 0.00195822 RMS(Int)= 0.00035980 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00035979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035979 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04290 0.00000 -0.07734 -0.07734 2.48362 R2 2.02201 0.00277 0.00000 0.00716 0.00716 2.02916 R3 2.91018 -0.00618 0.00000 -0.02055 -0.02055 2.88963 R4 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 R5 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R6 2.91018 0.00618 0.00000 0.02055 0.02055 2.93073 R7 2.02201 0.01011 0.00000 0.02607 0.02607 2.04807 R8 2.02201 0.00980 0.00000 0.02528 0.02528 2.04729 R9 2.02201 0.00980 0.00000 0.02528 0.02528 2.04729 R10 2.02201 0.01011 0.00000 0.02607 0.02607 2.04807 R11 2.91018 -0.00618 0.00000 -0.02055 -0.02055 2.88963 R12 2.56096 -0.04290 0.00000 -0.07734 -0.07734 2.48362 R13 2.02201 0.00277 0.00000 0.00716 0.00716 2.02916 R14 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 A1 2.08915 -0.00356 0.00000 -0.00753 -0.00830 2.08085 A2 2.09557 0.01509 0.00000 0.06507 0.06429 2.15986 A3 2.09591 -0.01137 0.00000 -0.05266 -0.05344 2.04247 A4 2.09440 0.00279 0.00000 0.01588 0.01586 2.11026 A5 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A6 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 A7 1.91063 0.01313 0.00000 0.06250 0.06230 1.97293 A8 1.91063 -0.00364 0.00000 -0.01053 -0.01081 1.89982 A9 1.91063 -0.00406 0.00000 -0.01447 -0.01474 1.89589 A10 1.91063 -0.00332 0.00000 -0.01038 -0.01061 1.90002 A11 1.91063 -0.00303 0.00000 -0.00903 -0.00917 1.90146 A12 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A13 1.91063 -0.00303 0.00000 -0.00903 -0.00917 1.90146 A14 1.91063 -0.00332 0.00000 -0.01038 -0.01061 1.90002 A15 1.91063 0.01313 0.00000 0.06250 0.06230 1.97293 A16 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A17 1.91063 -0.00406 0.00000 -0.01447 -0.01474 1.89589 A18 1.91063 -0.00364 0.00000 -0.01053 -0.01081 1.89982 A19 2.09557 0.01509 0.00000 0.06507 0.06429 2.15986 A20 2.09591 -0.01137 0.00000 -0.05266 -0.05344 2.04247 A21 2.08915 -0.00356 0.00000 -0.00753 -0.00830 2.08085 A22 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A23 2.09440 0.00279 0.00000 0.01588 0.01586 2.11026 A24 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 D1 -3.10326 -0.00110 0.00000 -0.03998 -0.04054 3.13938 D2 0.03833 -0.00058 0.00000 -0.02771 -0.02827 0.01006 D3 -0.03833 0.00071 0.00000 0.03076 0.03132 -0.00701 D4 3.10326 0.00123 0.00000 0.04303 0.04359 -3.13633 D5 -3.10311 -0.00114 0.00000 -0.03751 -0.03708 -3.14019 D6 1.08568 -0.00289 0.00000 -0.05663 -0.05620 1.02948 D7 -1.00871 0.00071 0.00000 -0.01916 -0.01888 -1.02759 D8 -0.03848 0.00103 0.00000 0.03552 0.03519 -0.00330 D9 -2.13288 -0.00071 0.00000 0.01640 0.01606 -2.11681 D10 2.05591 0.00288 0.00000 0.05387 0.05339 2.10930 D11 -1.04720 0.00121 0.00000 0.01502 0.01504 -1.03216 D12 1.04720 -0.00155 0.00000 -0.01902 -0.01901 1.02819 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00276 0.00000 0.03404 0.03405 1.08125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00155 0.00000 0.01902 0.01901 -1.02819 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00276 0.00000 -0.03404 -0.03405 -1.08125 D19 1.04720 -0.00121 0.00000 -0.01502 -0.01504 1.03216 D20 3.10311 0.00114 0.00000 0.03751 0.03708 3.14019 D21 0.03848 -0.00103 0.00000 -0.03552 -0.03519 0.00330 D22 1.00871 -0.00071 0.00000 0.01916 0.01888 1.02759 D23 -2.05591 -0.00288 0.00000 -0.05387 -0.05339 -2.10930 D24 -1.08568 0.00289 0.00000 0.05663 0.05620 -1.02948 D25 2.13288 0.00071 0.00000 -0.01640 -0.01606 2.11681 D26 -3.10326 -0.00123 0.00000 -0.04303 -0.04359 3.13633 D27 0.03833 -0.00071 0.00000 -0.03076 -0.03132 0.00701 D28 -0.03833 0.00058 0.00000 0.02771 0.02827 -0.01006 D29 3.10326 0.00110 0.00000 0.03998 0.04054 -3.13938 Item Value Threshold Converged? Maximum Force 0.042898 0.000450 NO RMS Force 0.009097 0.000300 NO Maximum Displacement 0.098816 0.001800 NO RMS Displacement 0.035904 0.001200 NO Predicted change in Energy=-8.293993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030097 3.778474 -0.003833 2 6 0 0.284136 3.789103 -0.003841 3 1 0 -1.561906 4.711289 -0.011182 4 1 0 0.842967 2.872637 0.005417 5 1 0 0.834631 4.709922 -0.001817 6 6 0 -1.869343 2.500243 0.000044 7 6 0 -3.395479 2.776117 -0.002828 8 1 0 -1.619787 1.920133 0.880840 9 1 0 -1.615663 1.917071 -0.877033 10 1 0 -3.649159 3.359289 0.874249 11 1 0 -3.645035 3.356227 -0.883624 12 6 0 -4.234725 1.497886 0.001050 13 6 0 -5.548958 1.487257 0.001058 14 1 0 -3.702916 0.565071 0.008398 15 1 0 -6.099453 0.566438 -0.000966 16 1 0 -6.107789 2.403723 -0.008200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314275 0.000000 3 H 1.073787 2.063578 0.000000 4 H 2.080623 1.073447 3.027265 0.000000 5 H 2.084421 1.072827 2.396556 1.837319 0.000000 6 C 1.529125 2.509710 2.232345 2.737759 3.492013 7 C 2.568999 3.816505 2.665887 4.239553 4.651176 8 H 2.140984 2.810806 2.930803 2.781867 3.819185 9 H 2.137799 2.806456 2.925789 2.781489 3.817061 10 H 2.793964 4.052974 2.639795 4.601184 4.764040 11 H 2.791098 4.049664 2.633775 4.600697 4.762088 12 C 3.933287 5.066538 4.179721 5.260505 6.001297 13 C 5.066538 6.270845 5.127485 6.540336 7.150929 14 H 4.179721 5.127485 4.666414 5.098030 6.145667 15 H 6.001297 7.150929 6.145667 7.315448 8.077747 16 H 5.260505 6.540336 5.098030 6.966567 7.315448 6 7 8 9 10 6 C 0.000000 7 C 1.550873 0.000000 8 H 1.083793 2.160246 0.000000 9 H 1.083378 2.161005 1.757880 0.000000 10 H 2.161005 1.083378 2.487884 3.046652 0.000000 11 H 2.160246 1.083793 3.045871 2.487884 1.757880 12 C 2.568999 1.529125 2.791098 2.793964 2.137799 13 C 3.816505 2.509710 4.049664 4.052974 2.806456 14 H 2.665887 2.232345 2.633775 2.639795 2.925789 15 H 4.651176 3.492013 4.762088 4.764040 3.817061 16 H 4.239553 2.737759 4.600697 4.601184 2.781489 11 12 13 14 15 11 H 0.000000 12 C 2.140984 0.000000 13 C 2.810806 1.314275 0.000000 14 H 2.930803 1.073787 2.063578 0.000000 15 H 3.819185 2.084421 1.072827 2.396556 0.000000 16 H 2.781867 2.080623 1.073447 3.027265 1.837319 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602314 1.140294 -0.002441 2 6 0 2.916547 1.150923 -0.002450 3 1 0 1.070505 2.073109 -0.009790 4 1 0 3.475378 0.234457 0.006809 5 1 0 3.467042 2.071742 -0.000425 6 6 0 0.763068 -0.137937 0.001436 7 6 0 -0.763068 0.137937 -0.001436 8 1 0 1.012624 -0.718047 0.882232 9 1 0 1.016748 -0.721109 -0.875641 10 1 0 -1.016748 0.721109 0.875641 11 1 0 -1.012624 0.718047 -0.882232 12 6 0 -1.602314 -1.140294 0.002441 13 6 0 -2.916547 -1.150923 0.002450 14 1 0 -1.070505 -2.073109 0.009790 15 1 0 -3.467042 -2.071742 0.000425 16 1 0 -3.475378 -0.234457 -0.006809 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0190138 1.2636713 1.2097809 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6274704522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684854823 A.U. after 11 cycles Convg = 0.2453D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004325554 -0.003900177 -0.000382360 2 6 -0.001300128 0.000199089 0.001111743 3 1 -0.002441406 0.000792130 0.000178320 4 1 0.003271325 0.000534489 -0.000267327 5 1 0.001821419 -0.001080959 -0.000426128 6 6 -0.002788341 0.005819940 0.000123661 7 6 0.002788341 -0.005819940 -0.000123661 8 1 0.000282442 -0.001990469 -0.000135316 9 1 -0.000024749 -0.002423863 -0.000044811 10 1 0.000024749 0.002423863 0.000044811 11 1 -0.000282442 0.001990469 0.000135316 12 6 0.004325554 0.003900177 0.000382360 13 6 0.001300128 -0.000199089 -0.001111743 14 1 0.002441406 -0.000792130 -0.000178320 15 1 -0.001821419 0.001080959 0.000426128 16 1 -0.003271325 -0.000534489 0.000267327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005819940 RMS 0.002150384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005052268 RMS 0.001848767 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.83D-03 DEPred=-8.29D-03 R= 9.44D-01 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3255D-01 Trust test= 9.44D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01296 Eigenvalues --- 0.02681 0.02681 0.02682 0.02689 0.03951 Eigenvalues --- 0.03951 0.05279 0.05318 0.09243 0.09269 Eigenvalues --- 0.12787 0.12789 0.14650 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21060 0.22000 Eigenvalues --- 0.22022 0.23986 0.28043 0.28519 0.29133 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37374 Eigenvalues --- 0.53930 0.589571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05154777D-03 EMin= 2.36824035D-03 Quartic linear search produced a step of 0.00244. Iteration 1 RMS(Cart)= 0.02041871 RMS(Int)= 0.00019006 Iteration 2 RMS(Cart)= 0.00021149 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003232 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48362 0.00379 -0.00019 0.00238 0.00219 2.48581 R2 2.02916 0.00190 0.00002 0.00552 0.00553 2.03470 R3 2.88963 -0.00452 -0.00005 -0.01705 -0.01710 2.87252 R4 2.02852 0.00124 0.00002 0.00373 0.00375 2.03227 R5 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R6 2.93073 -0.00505 0.00005 -0.01645 -0.01640 2.91432 R7 2.04807 0.00102 0.00006 0.00430 0.00436 2.05244 R8 2.04729 0.00134 0.00006 0.00510 0.00516 2.05245 R9 2.04729 0.00134 0.00006 0.00510 0.00516 2.05245 R10 2.04807 0.00102 0.00006 0.00430 0.00436 2.05244 R11 2.88963 -0.00452 -0.00005 -0.01705 -0.01710 2.87252 R12 2.48362 0.00379 -0.00019 0.00238 0.00219 2.48581 R13 2.02916 0.00190 0.00002 0.00552 0.00553 2.03470 R14 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R15 2.02852 0.00124 0.00002 0.00373 0.00375 2.03227 A1 2.08085 0.00084 -0.00002 0.00622 0.00618 2.08703 A2 2.15986 0.00183 0.00016 0.01212 0.01226 2.17212 A3 2.04247 -0.00267 -0.00013 -0.01830 -0.01844 2.02402 A4 2.11026 0.00273 0.00004 0.01796 0.01793 2.12819 A5 2.11771 0.00079 0.00006 0.00635 0.00634 2.12405 A6 2.05516 -0.00351 -0.00010 -0.02409 -0.02425 2.03091 A7 1.97293 -0.00408 0.00015 -0.01255 -0.01236 1.96057 A8 1.89982 0.00165 -0.00003 0.00988 0.00984 1.90967 A9 1.89589 0.00210 -0.00004 0.01434 0.01430 1.91020 A10 1.90002 0.00111 -0.00003 0.00244 0.00244 1.90246 A11 1.90146 0.00074 -0.00002 0.00073 0.00075 1.90221 A12 1.89220 -0.00148 -0.00005 -0.01526 -0.01535 1.87685 A13 1.90146 0.00074 -0.00002 0.00073 0.00075 1.90221 A14 1.90002 0.00111 -0.00003 0.00244 0.00244 1.90246 A15 1.97293 -0.00408 0.00015 -0.01255 -0.01236 1.96057 A16 1.89220 -0.00148 -0.00005 -0.01526 -0.01535 1.87685 A17 1.89589 0.00210 -0.00004 0.01434 0.01430 1.91020 A18 1.89982 0.00165 -0.00003 0.00988 0.00984 1.90967 A19 2.15986 0.00183 0.00016 0.01212 0.01226 2.17212 A20 2.04247 -0.00267 -0.00013 -0.01830 -0.01844 2.02402 A21 2.08085 0.00084 -0.00002 0.00622 0.00618 2.08703 A22 2.11771 0.00079 0.00006 0.00635 0.00634 2.12405 A23 2.11026 0.00273 0.00004 0.01796 0.01793 2.12819 A24 2.05516 -0.00351 -0.00010 -0.02409 -0.02425 2.03091 D1 3.13938 0.00021 -0.00010 0.00360 0.00346 -3.14035 D2 0.01006 -0.00042 -0.00007 -0.01838 -0.01849 -0.00843 D3 -0.00701 0.00029 0.00008 0.01357 0.01368 0.00667 D4 -3.13633 -0.00035 0.00011 -0.00841 -0.00826 3.13859 D5 -3.14019 0.00000 -0.00009 -0.00597 -0.00603 3.13697 D6 1.02948 0.00010 -0.00014 -0.00778 -0.00786 1.02162 D7 -1.02759 -0.00024 -0.00005 -0.00316 -0.00322 -1.03081 D8 -0.00330 0.00009 0.00009 0.00386 0.00393 0.00063 D9 -2.11681 0.00019 0.00004 0.00205 0.00209 -2.11472 D10 2.10930 -0.00015 0.00013 0.00667 0.00674 2.11603 D11 -1.03216 0.00052 0.00004 0.01050 0.01054 -1.02162 D12 1.02819 -0.00021 -0.00005 -0.00603 -0.00607 1.02212 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08125 0.00072 0.00008 0.01652 0.01661 1.09786 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02819 0.00021 0.00005 0.00603 0.00607 -1.02212 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08125 -0.00072 -0.00008 -0.01652 -0.01661 -1.09786 D19 1.03216 -0.00052 -0.00004 -0.01050 -0.01054 1.02162 D20 3.14019 0.00000 0.00009 0.00597 0.00603 -3.13697 D21 0.00330 -0.00009 -0.00009 -0.00386 -0.00393 -0.00063 D22 1.02759 0.00024 0.00005 0.00316 0.00322 1.03081 D23 -2.10930 0.00015 -0.00013 -0.00667 -0.00674 -2.11603 D24 -1.02948 -0.00010 0.00014 0.00778 0.00786 -1.02162 D25 2.11681 -0.00019 -0.00004 -0.00205 -0.00209 2.11472 D26 3.13633 0.00035 -0.00011 0.00841 0.00826 -3.13859 D27 0.00701 -0.00029 -0.00008 -0.01357 -0.01368 -0.00667 D28 -0.01006 0.00042 0.00007 0.01838 0.01849 0.00843 D29 -3.13938 -0.00021 0.00010 -0.00360 -0.00346 3.14035 Item Value Threshold Converged? Maximum Force 0.005052 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.051292 0.001800 NO RMS Displacement 0.020471 0.001200 NO Predicted change in Energy=-5.302033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039734 3.760388 -0.004583 2 6 0 0.275447 3.785600 0.001413 3 1 0 -1.589049 4.686433 -0.008142 4 1 0 0.861706 2.884023 0.003977 5 1 0 0.821702 4.709137 -0.004824 6 6 0 -1.875544 2.490732 -0.000177 7 6 0 -3.389278 2.785628 -0.002607 8 1 0 -1.631558 1.900915 0.878575 9 1 0 -1.630454 1.893454 -0.873572 10 1 0 -3.634368 3.382907 0.870789 11 1 0 -3.633264 3.375445 -0.881359 12 6 0 -4.225087 1.515972 0.001799 13 6 0 -5.540269 1.490760 -0.004196 14 1 0 -3.675773 0.589927 0.005359 15 1 0 -6.086524 0.567223 0.002041 16 1 0 -6.126528 2.392337 -0.006760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315436 0.000000 3 H 1.076716 2.070733 0.000000 4 H 2.093696 1.075429 3.042207 0.000000 5 H 2.089275 1.073012 2.410860 1.825573 0.000000 6 C 1.520074 2.510666 2.214327 2.765362 3.492345 7 C 2.543721 3.798706 2.617998 4.252128 4.629498 8 H 2.141930 2.821014 2.923557 2.819182 3.832100 9 H 2.142321 2.824584 2.924281 2.821733 3.833518 10 H 2.764217 4.025498 2.579735 4.605967 4.730978 11 H 2.764654 4.028093 2.580700 4.607610 4.732206 12 C 3.896655 5.040438 4.123181 5.267546 5.972138 13 C 5.040438 6.252109 5.081779 6.551834 7.129700 14 H 4.123181 5.081779 4.597386 5.084446 6.098793 15 H 5.972138 7.129700 6.098793 7.324306 8.054755 16 H 5.267546 6.551834 5.084446 7.005518 7.324306 6 7 8 9 10 6 C 0.000000 7 C 1.542194 0.000000 8 H 1.086102 2.156103 0.000000 9 H 1.086108 2.155927 1.752164 0.000000 10 H 2.155927 1.086108 2.491508 3.045807 0.000000 11 H 2.156103 1.086102 3.046053 2.491508 1.752164 12 C 2.543721 1.520074 2.764654 2.764217 2.142321 13 C 3.798706 2.510666 4.028093 4.025498 2.824584 14 H 2.617998 2.214327 2.580700 2.579735 2.924281 15 H 4.629498 3.492345 4.732206 4.730978 3.833518 16 H 4.252128 2.765362 4.607610 4.605967 2.821733 11 12 13 14 15 11 H 0.000000 12 C 2.141930 0.000000 13 C 2.821014 1.315436 0.000000 14 H 2.923557 1.076716 2.070733 0.000000 15 H 3.832100 2.089275 1.073012 2.410860 0.000000 16 H 2.819182 2.093696 1.075429 3.042207 1.825573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592677 1.122208 -0.003191 2 6 0 2.907858 1.147420 0.002804 3 1 0 1.043362 2.048253 -0.006750 4 1 0 3.494117 0.245843 0.005369 5 1 0 3.454113 2.070957 -0.003433 6 6 0 0.756867 -0.147448 0.001215 7 6 0 -0.756867 0.147448 -0.001215 8 1 0 1.000853 -0.737265 0.879967 9 1 0 1.001957 -0.744727 -0.872181 10 1 0 -1.001957 0.744727 0.872181 11 1 0 -1.000853 0.737265 -0.879967 12 6 0 -1.592677 -1.122208 0.003191 13 6 0 -2.907858 -1.147420 -0.002804 14 1 0 -1.043362 -2.048253 0.006750 15 1 0 -3.454113 -2.070957 0.003433 16 1 0 -3.494117 -0.245843 -0.005369 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0860506 1.2747330 1.2200220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1511668805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685379228 A.U. after 10 cycles Convg = 0.3377D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000913779 -0.000558538 0.000640289 2 6 0.000453717 0.000285982 -0.000914869 3 1 0.000492721 0.000017382 -0.000198898 4 1 0.000018673 0.000258473 0.000236658 5 1 0.000274437 0.000056354 0.000307147 6 6 0.000127374 0.000582570 -0.000072250 7 6 -0.000127374 -0.000582570 0.000072250 8 1 -0.000065172 -0.000200295 -0.000397116 9 1 -0.000025406 -0.000172579 0.000376607 10 1 0.000025406 0.000172579 -0.000376607 11 1 0.000065172 0.000200295 0.000397116 12 6 0.000913779 0.000558538 -0.000640289 13 6 -0.000453717 -0.000285982 0.000914869 14 1 -0.000492721 -0.000017382 0.000198898 15 1 -0.000274437 -0.000056354 -0.000307147 16 1 -0.000018673 -0.000258473 -0.000236658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914869 RMS 0.000408011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000756506 RMS 0.000267382 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.24D-04 DEPred=-5.30D-04 R= 9.89D-01 SS= 1.41D+00 RLast= 8.84D-02 DXNew= 8.4853D-01 2.6510D-01 Trust test= 9.89D-01 RLast= 8.84D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01334 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03984 Eigenvalues --- 0.03985 0.05004 0.05325 0.09142 0.09143 Eigenvalues --- 0.12733 0.12742 0.14236 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16373 0.20372 0.21970 Eigenvalues --- 0.22000 0.24125 0.28366 0.28519 0.30109 Eigenvalues --- 0.36936 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37261 0.37520 Eigenvalues --- 0.53930 0.584801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.43380597D-05 EMin= 2.36821867D-03 Quartic linear search produced a step of -0.00774. Iteration 1 RMS(Cart)= 0.00384312 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48581 0.00076 -0.00002 0.00121 0.00119 2.48701 R2 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03433 R3 2.87252 0.00023 0.00013 -0.00015 -0.00002 2.87251 R4 2.03227 -0.00021 -0.00003 -0.00033 -0.00036 2.03190 R5 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R6 2.91432 0.00030 0.00013 0.00030 0.00043 2.91476 R7 2.05244 -0.00023 -0.00003 -0.00029 -0.00032 2.05212 R8 2.05245 -0.00021 -0.00004 -0.00021 -0.00025 2.05219 R9 2.05245 -0.00021 -0.00004 -0.00021 -0.00025 2.05219 R10 2.05244 -0.00023 -0.00003 -0.00029 -0.00032 2.05212 R11 2.87252 0.00023 0.00013 -0.00015 -0.00002 2.87251 R12 2.48581 0.00076 -0.00002 0.00121 0.00119 2.48701 R13 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03433 R14 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R15 2.03227 -0.00021 -0.00003 -0.00033 -0.00036 2.03190 A1 2.08703 -0.00075 -0.00005 -0.00381 -0.00387 2.08316 A2 2.17212 0.00061 -0.00009 0.00363 0.00352 2.17564 A3 2.02402 0.00013 0.00014 0.00022 0.00035 2.02437 A4 2.12819 0.00007 -0.00014 0.00145 0.00128 2.12947 A5 2.12405 0.00018 -0.00005 0.00155 0.00147 2.12552 A6 2.03091 -0.00025 0.00019 -0.00288 -0.00273 2.02818 A7 1.96057 0.00017 0.00010 0.00128 0.00138 1.96195 A8 1.90967 0.00008 -0.00008 0.00201 0.00193 1.91159 A9 1.91020 0.00003 -0.00011 0.00169 0.00158 1.91178 A10 1.90246 -0.00008 -0.00002 -0.00033 -0.00035 1.90211 A11 1.90221 -0.00004 -0.00001 -0.00022 -0.00023 1.90199 A12 1.87685 -0.00018 0.00012 -0.00473 -0.00462 1.87223 A13 1.90221 -0.00004 -0.00001 -0.00022 -0.00023 1.90199 A14 1.90246 -0.00008 -0.00002 -0.00033 -0.00035 1.90211 A15 1.96057 0.00017 0.00010 0.00128 0.00138 1.96195 A16 1.87685 -0.00018 0.00012 -0.00473 -0.00462 1.87223 A17 1.91020 0.00003 -0.00011 0.00169 0.00158 1.91178 A18 1.90967 0.00008 -0.00008 0.00201 0.00193 1.91159 A19 2.17212 0.00061 -0.00009 0.00363 0.00352 2.17564 A20 2.02402 0.00013 0.00014 0.00022 0.00035 2.02437 A21 2.08703 -0.00075 -0.00005 -0.00381 -0.00387 2.08316 A22 2.12405 0.00018 -0.00005 0.00155 0.00147 2.12552 A23 2.12819 0.00007 -0.00014 0.00145 0.00128 2.12947 A24 2.03091 -0.00025 0.00019 -0.00288 -0.00273 2.02818 D1 -3.14035 -0.00014 -0.00003 -0.00286 -0.00289 3.13995 D2 -0.00843 0.00033 0.00014 0.01343 0.01357 0.00513 D3 0.00667 -0.00027 -0.00011 -0.01144 -0.01154 -0.00486 D4 3.13859 0.00020 0.00006 0.00485 0.00492 -3.13968 D5 3.13697 0.00005 0.00005 0.00291 0.00296 3.13993 D6 1.02162 -0.00002 0.00006 0.00108 0.00114 1.02277 D7 -1.03081 0.00014 0.00002 0.00465 0.00468 -1.02613 D8 0.00063 -0.00007 -0.00003 -0.00538 -0.00542 -0.00479 D9 -2.11472 -0.00014 -0.00002 -0.00721 -0.00723 -2.12195 D10 2.11603 0.00002 -0.00005 -0.00364 -0.00369 2.11234 D11 -1.02162 0.00012 -0.00008 0.00283 0.00275 -1.01887 D12 1.02212 -0.00016 0.00005 -0.00315 -0.00310 1.01902 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09786 0.00028 -0.00013 0.00598 0.00585 1.10371 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02212 0.00016 -0.00005 0.00315 0.00310 -1.01902 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09786 -0.00028 0.00013 -0.00598 -0.00585 -1.10371 D19 1.02162 -0.00012 0.00008 -0.00283 -0.00275 1.01887 D20 -3.13697 -0.00005 -0.00005 -0.00291 -0.00296 -3.13993 D21 -0.00063 0.00007 0.00003 0.00538 0.00542 0.00479 D22 1.03081 -0.00014 -0.00002 -0.00465 -0.00468 1.02613 D23 -2.11603 -0.00002 0.00005 0.00364 0.00369 -2.11234 D24 -1.02162 0.00002 -0.00006 -0.00108 -0.00114 -1.02277 D25 2.11472 0.00014 0.00002 0.00721 0.00723 2.12195 D26 -3.13859 -0.00020 -0.00006 -0.00485 -0.00492 3.13968 D27 -0.00667 0.00027 0.00011 0.01144 0.01154 0.00486 D28 0.00843 -0.00033 -0.00014 -0.01343 -0.01357 -0.00513 D29 3.14035 0.00014 0.00003 0.00286 0.00289 -3.13995 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.010199 0.001800 NO RMS Displacement 0.003839 0.001200 NO Predicted change in Energy=-2.224532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037877 3.759204 -0.004038 2 6 0 0.277892 3.787222 -0.001986 3 1 0 -1.585477 4.686018 -0.011320 4 1 0 0.867103 2.887840 0.006678 5 1 0 0.823652 4.711400 -0.002701 6 6 0 -1.875432 2.490706 -0.000805 7 6 0 -3.389390 2.785654 -0.001978 8 1 0 -1.631864 1.897174 0.875349 9 1 0 -1.631576 1.892283 -0.873597 10 1 0 -3.633246 3.384077 0.870813 11 1 0 -3.632958 3.379186 -0.878132 12 6 0 -4.226945 1.517156 0.001254 13 6 0 -5.542714 1.489138 -0.000797 14 1 0 -3.679345 0.590342 0.008537 15 1 0 -6.088474 0.564960 -0.000082 16 1 0 -6.131925 2.388520 -0.009461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316068 0.000000 3 H 1.076524 2.068832 0.000000 4 H 2.094836 1.075236 3.041203 0.000000 5 H 2.090925 1.073293 2.409278 1.824101 0.000000 6 C 1.520064 2.513515 2.214402 2.771149 3.495216 7 C 2.545078 3.801591 2.620224 4.257729 4.632302 8 H 2.143198 2.826511 2.926770 2.825039 3.836717 9 H 2.143363 2.827820 2.924141 2.830091 3.838492 10 H 2.764421 4.027568 2.581969 4.609351 4.731675 11 H 2.764580 4.028508 2.579021 4.612468 4.733133 12 C 3.898329 5.044479 4.125433 5.275238 5.975930 13 C 5.044479 6.257846 5.087226 6.560654 7.135376 14 H 4.125433 5.087226 4.599916 5.093985 6.104115 15 H 5.975930 7.135376 6.104115 7.333203 8.060425 16 H 5.275238 6.560654 5.093985 7.016835 7.333203 6 7 8 9 10 6 C 0.000000 7 C 1.542422 0.000000 8 H 1.085933 2.155922 0.000000 9 H 1.085975 2.155862 1.748952 0.000000 10 H 2.155862 1.085975 2.493277 3.045504 0.000000 11 H 2.155922 1.085933 3.045560 2.493277 1.748952 12 C 2.545078 1.520064 2.764580 2.764421 2.143363 13 C 3.801591 2.513515 4.028508 4.027568 2.827820 14 H 2.620224 2.214402 2.579021 2.581969 2.924141 15 H 4.632302 3.495216 4.733133 4.731675 3.838492 16 H 4.257729 2.771149 4.612468 4.609351 2.830091 11 12 13 14 15 11 H 0.000000 12 C 2.143198 0.000000 13 C 2.826511 1.316068 0.000000 14 H 2.926770 1.076524 2.068832 0.000000 15 H 3.836717 2.090925 1.073293 2.409278 0.000000 16 H 2.825039 2.094836 1.075236 3.041203 1.824101 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594534 1.121024 -0.002646 2 6 0 2.910303 1.149042 -0.000594 3 1 0 1.046934 2.047838 -0.009928 4 1 0 3.499514 0.249660 0.008069 5 1 0 3.456063 2.073220 -0.001309 6 6 0 0.756979 -0.147474 0.000587 7 6 0 -0.756979 0.147474 -0.000587 8 1 0 1.000547 -0.741006 0.876740 9 1 0 1.000835 -0.745897 -0.872205 10 1 0 -1.000835 0.745897 0.872205 11 1 0 -1.000547 0.741006 -0.876740 12 6 0 -1.594534 -1.121024 0.002646 13 6 0 -2.910303 -1.149042 0.000594 14 1 0 -1.046934 -2.047838 0.009928 15 1 0 -3.456063 -2.073220 0.001309 16 1 0 -3.499514 -0.249660 -0.008069 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1247576 1.2725473 1.2180817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0612905997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685392619 A.U. after 8 cycles Convg = 0.9607D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147127 -0.000082222 -0.000413907 2 6 -0.000011485 -0.000096121 0.000639318 3 1 0.000118766 0.000044771 0.000084269 4 1 -0.000073304 -0.000023870 -0.000180737 5 1 -0.000136019 0.000037578 -0.000203606 6 6 0.000255824 -0.000202712 0.000036824 7 6 -0.000255824 0.000202712 -0.000036824 8 1 0.000014531 0.000063584 0.000018957 9 1 0.000023112 0.000106436 -0.000007976 10 1 -0.000023112 -0.000106436 0.000007976 11 1 -0.000014531 -0.000063584 -0.000018957 12 6 0.000147127 0.000082222 0.000413907 13 6 0.000011485 0.000096121 -0.000639318 14 1 -0.000118766 -0.000044771 -0.000084269 15 1 0.000136019 -0.000037578 0.000203606 16 1 0.000073304 0.000023870 0.000180737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639318 RMS 0.000189896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237161 RMS 0.000101902 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-05 DEPred=-2.22D-05 R= 6.02D-01 SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.4853D-01 1.0383D-01 Trust test= 6.02D-01 RLast= 3.46D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00236 0.00237 0.00237 0.01251 0.01384 Eigenvalues --- 0.02681 0.02681 0.02682 0.03621 0.03965 Eigenvalues --- 0.03966 0.05160 0.05320 0.09160 0.09207 Eigenvalues --- 0.12747 0.12750 0.14192 0.15800 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.19986 0.21961 Eigenvalues --- 0.22000 0.24201 0.28519 0.28686 0.30543 Eigenvalues --- 0.36777 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.37507 Eigenvalues --- 0.53930 0.590091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06517441D-06. DIIS coeffs: 0.71679 0.28321 Iteration 1 RMS(Cart)= 0.00131411 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48701 -0.00022 -0.00034 0.00020 -0.00013 2.48687 R2 2.03433 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R3 2.87251 -0.00024 0.00000 -0.00040 -0.00040 2.87211 R4 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 R5 2.02823 -0.00004 -0.00015 0.00010 -0.00005 2.02818 R6 2.91476 0.00007 -0.00012 0.00046 0.00034 2.91510 R7 2.05212 -0.00002 0.00009 -0.00022 -0.00013 2.05199 R8 2.05219 -0.00005 0.00007 -0.00026 -0.00019 2.05200 R9 2.05219 -0.00005 0.00007 -0.00026 -0.00019 2.05200 R10 2.05212 -0.00002 0.00009 -0.00022 -0.00013 2.05199 R11 2.87251 -0.00024 0.00000 -0.00040 -0.00040 2.87211 R12 2.48701 -0.00022 -0.00034 0.00020 -0.00013 2.48687 R13 2.03433 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R14 2.02823 -0.00004 -0.00015 0.00010 -0.00005 2.02818 R15 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 A1 2.08316 -0.00006 0.00110 -0.00174 -0.00064 2.08252 A2 2.17564 -0.00013 -0.00100 0.00059 -0.00041 2.17524 A3 2.02437 0.00019 -0.00010 0.00115 0.00106 2.02543 A4 2.12947 -0.00001 -0.00036 0.00022 -0.00014 2.12933 A5 2.12552 -0.00013 -0.00042 -0.00018 -0.00060 2.12492 A6 2.02818 0.00014 0.00077 -0.00002 0.00076 2.02894 A7 1.96195 -0.00009 -0.00039 0.00009 -0.00030 1.96165 A8 1.91159 0.00000 -0.00055 0.00043 -0.00012 1.91147 A9 1.91178 -0.00003 -0.00045 0.00004 -0.00041 1.91137 A10 1.90211 0.00003 0.00010 0.00005 0.00015 1.90226 A11 1.90199 0.00006 0.00006 0.00022 0.00028 1.90227 A12 1.87223 0.00002 0.00131 -0.00088 0.00043 1.87266 A13 1.90199 0.00006 0.00006 0.00022 0.00028 1.90227 A14 1.90211 0.00003 0.00010 0.00005 0.00015 1.90226 A15 1.96195 -0.00009 -0.00039 0.00009 -0.00030 1.96165 A16 1.87223 0.00002 0.00131 -0.00088 0.00043 1.87266 A17 1.91178 -0.00003 -0.00045 0.00004 -0.00041 1.91137 A18 1.91159 0.00000 -0.00055 0.00043 -0.00012 1.91147 A19 2.17564 -0.00013 -0.00100 0.00059 -0.00041 2.17524 A20 2.02437 0.00019 -0.00010 0.00115 0.00106 2.02543 A21 2.08316 -0.00006 0.00110 -0.00174 -0.00064 2.08252 A22 2.12552 -0.00013 -0.00042 -0.00018 -0.00060 2.12492 A23 2.12947 -0.00001 -0.00036 0.00022 -0.00014 2.12933 A24 2.02818 0.00014 0.00077 -0.00002 0.00076 2.02894 D1 3.13995 0.00012 0.00082 0.00128 0.00210 -3.14113 D2 0.00513 -0.00021 -0.00384 -0.00160 -0.00544 -0.00031 D3 -0.00486 0.00019 0.00327 0.00183 0.00509 0.00023 D4 -3.13968 -0.00014 -0.00139 -0.00106 -0.00245 3.14106 D5 3.13993 -0.00004 -0.00084 -0.00332 -0.00416 3.13577 D6 1.02277 -0.00003 -0.00032 -0.00374 -0.00407 1.01870 D7 -1.02613 -0.00005 -0.00133 -0.00295 -0.00428 -1.03041 D8 -0.00479 0.00002 0.00153 -0.00280 -0.00126 -0.00605 D9 -2.12195 0.00003 0.00205 -0.00322 -0.00117 -2.12312 D10 2.11234 0.00002 0.00105 -0.00243 -0.00138 2.11096 D11 -1.01887 -0.00005 -0.00078 0.00026 -0.00052 -1.01939 D12 1.01902 0.00003 0.00088 -0.00064 0.00024 1.01926 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10371 -0.00008 -0.00166 0.00090 -0.00076 1.10295 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01902 -0.00003 -0.00088 0.00064 -0.00024 -1.01926 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10371 0.00008 0.00166 -0.00090 0.00076 -1.10295 D19 1.01887 0.00005 0.00078 -0.00026 0.00052 1.01939 D20 -3.13993 0.00004 0.00084 0.00332 0.00416 -3.13577 D21 0.00479 -0.00002 -0.00153 0.00280 0.00126 0.00605 D22 1.02613 0.00005 0.00133 0.00295 0.00428 1.03041 D23 -2.11234 -0.00002 -0.00105 0.00243 0.00138 -2.11096 D24 -1.02277 0.00003 0.00032 0.00374 0.00407 -1.01870 D25 2.12195 -0.00003 -0.00205 0.00322 0.00117 2.12312 D26 3.13968 0.00014 0.00139 0.00106 0.00245 -3.14106 D27 0.00486 -0.00019 -0.00327 -0.00183 -0.00509 -0.00023 D28 -0.00513 0.00021 0.00384 0.00160 0.00544 0.00031 D29 -3.13995 -0.00012 -0.00082 -0.00128 -0.00210 3.14113 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004138 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-3.910887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038196 3.759137 -0.005146 2 6 0 0.277496 3.786926 0.000204 3 1 0 -1.584989 4.686345 -0.012840 4 1 0 0.866379 2.887386 0.007493 5 1 0 0.822869 4.711297 -0.003177 6 6 0 -1.875354 2.490631 -0.001551 7 6 0 -3.389468 2.785729 -0.001232 8 1 0 -1.630842 1.897040 0.874215 9 1 0 -1.631991 1.892966 -0.874873 10 1 0 -3.632831 3.383394 0.872090 11 1 0 -3.633980 3.379321 -0.876998 12 6 0 -4.226626 1.517223 0.002363 13 6 0 -5.542318 1.489434 -0.002987 14 1 0 -3.679833 0.590015 0.010057 15 1 0 -6.087691 0.565063 0.000393 16 1 0 -6.131201 2.388974 -0.010277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315997 0.000000 3 H 1.076455 2.068326 0.000000 4 H 2.094640 1.075178 3.040702 0.000000 5 H 2.090497 1.073268 2.408006 1.824461 0.000000 6 C 1.519853 2.512996 2.214858 2.770306 3.494534 7 C 2.544802 3.801187 2.620805 4.257070 4.631587 8 H 2.142874 2.824415 2.927318 2.822783 3.835434 9 H 2.142805 2.828248 2.923743 2.830070 3.837862 10 H 2.764572 4.026622 2.583494 4.608302 4.731034 11 H 2.764504 4.029302 2.579428 4.612761 4.732994 12 C 3.897732 5.043676 4.125749 5.274094 5.974909 13 C 5.043676 6.256894 5.087317 6.559404 7.134144 14 H 4.125749 5.087317 4.600958 5.093718 6.104053 15 H 5.974909 7.134144 6.104053 7.331598 8.058977 16 H 5.274094 6.559404 5.093718 7.015330 7.331598 6 7 8 9 10 6 C 0.000000 7 C 1.542603 0.000000 8 H 1.085865 2.156141 0.000000 9 H 1.085874 2.156154 1.749093 0.000000 10 H 2.156154 1.085874 2.493435 3.045755 0.000000 11 H 2.156141 1.085865 3.045730 2.493435 1.749093 12 C 2.544802 1.519853 2.764504 2.764572 2.142805 13 C 3.801187 2.512996 4.029302 4.026622 2.828248 14 H 2.620805 2.214858 2.579428 2.583494 2.923743 15 H 4.631587 3.494534 4.732994 4.731034 3.837862 16 H 4.257070 2.770306 4.612761 4.608302 2.830070 11 12 13 14 15 11 H 0.000000 12 C 2.142874 0.000000 13 C 2.824415 1.315997 0.000000 14 H 2.927318 1.076455 2.068326 0.000000 15 H 3.835434 2.090497 1.073268 2.408006 0.000000 16 H 2.822783 2.094640 1.075178 3.040702 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594215 1.120957 -0.003755 2 6 0 2.909907 1.148746 0.001596 3 1 0 1.047422 2.048165 -0.011449 4 1 0 3.498790 0.249206 0.008885 5 1 0 3.455280 2.073117 -0.001785 6 6 0 0.757057 -0.147549 -0.000159 7 6 0 -0.757057 0.147549 0.000159 8 1 0 1.001569 -0.741140 0.875606 9 1 0 1.000420 -0.745214 -0.873482 10 1 0 -1.000420 0.745214 0.873482 11 1 0 -1.001569 0.741140 -0.875606 12 6 0 -1.594215 -1.120957 0.003755 13 6 0 -2.909907 -1.148746 -0.001596 14 1 0 -1.047422 -2.048165 0.011449 15 1 0 -3.455280 -2.073117 0.001785 16 1 0 -3.498790 -0.249206 -0.008885 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1200156 1.2729223 1.2184137 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0796889653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685396597 A.U. after 8 cycles Convg = 0.6497D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023368 -0.000042063 0.000019328 2 6 0.000009295 -0.000029989 -0.000048543 3 1 -0.000008524 0.000023405 -0.000010339 4 1 -0.000002542 -0.000017707 0.000034993 5 1 -0.000043956 0.000005512 0.000013207 6 6 0.000073029 0.000015190 0.000010504 7 6 -0.000073029 -0.000015190 -0.000010504 8 1 0.000007426 0.000018943 0.000020602 9 1 -0.000025860 0.000020495 -0.000046042 10 1 0.000025860 -0.000020495 0.000046042 11 1 -0.000007426 -0.000018943 -0.000020602 12 6 0.000023368 0.000042063 -0.000019328 13 6 -0.000009295 0.000029989 0.000048543 14 1 0.000008524 -0.000023405 0.000010339 15 1 0.000043956 -0.000005512 -0.000013207 16 1 0.000002542 0.000017707 -0.000034993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073029 RMS 0.000028984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088859 RMS 0.000025144 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.98D-06 DEPred=-3.91D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.7893D-02 Trust test= 1.02D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00197 0.00237 0.00237 0.01250 0.01368 Eigenvalues --- 0.02681 0.02681 0.02682 0.03967 0.03968 Eigenvalues --- 0.04611 0.05116 0.05320 0.09158 0.09261 Eigenvalues --- 0.12745 0.12808 0.14489 0.15020 0.16000 Eigenvalues --- 0.16000 0.16000 0.16221 0.20192 0.21962 Eigenvalues --- 0.22000 0.24280 0.27862 0.28519 0.30080 Eigenvalues --- 0.36855 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37247 0.37527 Eigenvalues --- 0.53930 0.587521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.48971827D-07. DIIS coeffs: 0.84558 0.07925 0.07518 Iteration 1 RMS(Cart)= 0.00313084 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 4.43D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48687 -0.00004 -0.00007 0.00003 -0.00004 2.48684 R2 2.03421 0.00002 0.00005 -0.00003 0.00002 2.03423 R3 2.87211 -0.00009 0.00006 -0.00044 -0.00038 2.87173 R4 2.03179 0.00001 0.00004 -0.00005 0.00000 2.03179 R5 2.02818 -0.00002 -0.00003 0.00000 -0.00004 2.02815 R6 2.91510 -0.00001 -0.00009 0.00012 0.00004 2.91513 R7 2.05199 0.00001 0.00004 -0.00007 -0.00002 2.05197 R8 2.05200 0.00002 0.00005 -0.00005 0.00000 2.05200 R9 2.05200 0.00002 0.00005 -0.00005 0.00000 2.05200 R10 2.05199 0.00001 0.00004 -0.00007 -0.00002 2.05197 R11 2.87211 -0.00009 0.00006 -0.00044 -0.00038 2.87173 R12 2.48687 -0.00004 -0.00007 0.00003 -0.00004 2.48684 R13 2.03421 0.00002 0.00005 -0.00003 0.00002 2.03423 R14 2.02818 -0.00002 -0.00003 0.00000 -0.00004 2.02815 R15 2.03179 0.00001 0.00004 -0.00005 0.00000 2.03179 A1 2.08252 0.00001 0.00039 -0.00062 -0.00023 2.08229 A2 2.17524 -0.00003 -0.00020 0.00009 -0.00011 2.17513 A3 2.02543 0.00002 -0.00019 0.00053 0.00034 2.02577 A4 2.12933 0.00001 -0.00007 0.00015 0.00008 2.12941 A5 2.12492 -0.00005 -0.00002 -0.00033 -0.00035 2.12457 A6 2.02894 0.00004 0.00009 0.00018 0.00027 2.02921 A7 1.96165 0.00000 -0.00006 -0.00007 -0.00013 1.96152 A8 1.91147 -0.00001 -0.00013 0.00008 -0.00005 1.91142 A9 1.91137 0.00000 -0.00006 0.00002 -0.00004 1.91133 A10 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A11 1.90227 -0.00002 -0.00003 -0.00005 -0.00008 1.90219 A12 1.87266 0.00002 0.00028 0.00001 0.00029 1.87295 A13 1.90227 -0.00002 -0.00003 -0.00005 -0.00008 1.90219 A14 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A15 1.96165 0.00000 -0.00006 -0.00007 -0.00013 1.96152 A16 1.87266 0.00002 0.00028 0.00001 0.00029 1.87295 A17 1.91137 0.00000 -0.00006 0.00002 -0.00004 1.91133 A18 1.91147 -0.00001 -0.00013 0.00008 -0.00005 1.91142 A19 2.17524 -0.00003 -0.00020 0.00009 -0.00011 2.17513 A20 2.02543 0.00002 -0.00019 0.00053 0.00034 2.02577 A21 2.08252 0.00001 0.00039 -0.00062 -0.00023 2.08229 A22 2.12492 -0.00005 -0.00002 -0.00033 -0.00035 2.12457 A23 2.12933 0.00001 -0.00007 0.00015 0.00008 2.12941 A24 2.02894 0.00004 0.00009 0.00018 0.00027 2.02921 D1 -3.14113 -0.00003 -0.00011 -0.00057 -0.00067 3.14138 D2 -0.00031 0.00001 -0.00018 -0.00027 -0.00044 -0.00075 D3 0.00023 -0.00003 0.00008 -0.00027 -0.00019 0.00004 D4 3.14106 0.00001 0.00001 0.00003 0.00004 3.14110 D5 3.13577 -0.00001 0.00042 -0.00641 -0.00600 3.12977 D6 1.01870 0.00000 0.00054 -0.00645 -0.00590 1.01280 D7 -1.03041 -0.00003 0.00031 -0.00651 -0.00620 -1.03661 D8 -0.00605 -0.00001 0.00060 -0.00613 -0.00552 -0.01157 D9 -2.12312 0.00000 0.00072 -0.00616 -0.00543 -2.12855 D10 2.11096 -0.00003 0.00049 -0.00622 -0.00573 2.10523 D11 -1.01939 -0.00001 -0.00013 -0.00006 -0.00019 -1.01957 D12 1.01926 0.00001 0.00020 -0.00006 0.00013 1.01939 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10295 -0.00002 -0.00032 0.00000 -0.00032 1.10263 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01926 -0.00001 -0.00020 0.00006 -0.00013 -1.01939 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10295 0.00002 0.00032 0.00000 0.00032 -1.10263 D19 1.01939 0.00001 0.00013 0.00006 0.00019 1.01957 D20 -3.13577 0.00001 -0.00042 0.00641 0.00600 -3.12977 D21 0.00605 0.00001 -0.00060 0.00613 0.00552 0.01157 D22 1.03041 0.00003 -0.00031 0.00651 0.00620 1.03661 D23 -2.11096 0.00003 -0.00049 0.00622 0.00573 -2.10523 D24 -1.01870 0.00000 -0.00054 0.00645 0.00590 -1.01280 D25 2.12312 0.00000 -0.00072 0.00616 0.00543 2.12855 D26 -3.14106 -0.00001 -0.00001 -0.00003 -0.00004 -3.14110 D27 -0.00023 0.00003 -0.00008 0.00027 0.00019 -0.00004 D28 0.00031 -0.00001 0.00018 0.00027 0.00044 0.00075 D29 3.14113 0.00003 0.00011 0.00057 0.00067 -3.14138 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009014 0.001800 NO RMS Displacement 0.003131 0.001200 NO Predicted change in Energy=-6.613306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038396 3.758975 -0.007355 2 6 0 0.277260 3.786729 0.001282 3 1 0 -1.584929 4.686324 -0.017611 4 1 0 0.866160 2.887234 0.011819 5 1 0 0.822341 4.711249 -0.002309 6 6 0 -1.875358 2.490580 -0.003648 7 6 0 -3.389464 2.785780 0.000864 8 1 0 -1.628682 1.895743 0.870651 9 1 0 -1.634242 1.894408 -0.878610 10 1 0 -3.630580 3.381952 0.875827 11 1 0 -3.636140 3.380617 -0.873434 12 6 0 -4.226426 1.517385 0.004571 13 6 0 -5.542082 1.489631 -0.004065 14 1 0 -3.679893 0.590036 0.014827 15 1 0 -6.087163 0.565111 -0.000474 16 1 0 -6.130982 2.389126 -0.014603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315977 0.000000 3 H 1.076466 2.068181 0.000000 4 H 2.094668 1.075177 3.040629 0.000000 5 H 2.090262 1.073249 2.407448 1.824596 0.000000 6 C 1.519653 2.512726 2.214912 2.770107 3.494131 7 C 2.544542 3.800890 2.620830 4.256847 4.631063 8 H 2.142653 2.822099 2.928867 2.818666 3.833620 9 H 2.142599 2.830005 2.922079 2.833828 3.838919 10 H 2.764339 4.024908 2.585402 4.605640 4.729340 11 H 2.764331 4.030478 2.577745 4.614955 4.733656 12 C 3.897230 5.043126 4.125551 5.273610 5.974183 13 C 5.043126 6.256311 5.087051 6.558895 7.133352 14 H 4.125551 5.087051 4.601032 5.093498 6.103671 15 H 5.974183 7.133352 6.103671 7.330833 8.058022 16 H 5.273610 6.558895 5.093498 7.014898 7.330833 6 7 8 9 10 6 C 0.000000 7 C 1.542622 0.000000 8 H 1.085853 2.156165 0.000000 9 H 1.085871 2.156113 1.749270 0.000000 10 H 2.156113 1.085871 2.493279 3.045686 0.000000 11 H 2.156165 1.085853 3.045746 2.493279 1.749270 12 C 2.544542 1.519653 2.764331 2.764339 2.142599 13 C 3.800890 2.512726 4.030478 4.024908 2.830005 14 H 2.620830 2.214912 2.577745 2.585402 2.922079 15 H 4.631063 3.494131 4.733656 4.729340 3.838919 16 H 4.256847 2.770107 4.614955 4.605640 2.833828 11 12 13 14 15 11 H 0.000000 12 C 2.142653 0.000000 13 C 2.822099 1.315977 0.000000 14 H 2.928867 1.076466 2.068181 0.000000 15 H 3.833620 2.090262 1.073249 2.407448 0.000000 16 H 2.818666 2.094668 1.075177 3.040629 1.824596 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594015 1.120795 -0.005963 2 6 0 2.909671 1.148549 0.002674 3 1 0 1.047482 2.048144 -0.016219 4 1 0 3.498571 0.249054 0.013211 5 1 0 3.454752 2.073069 -0.000917 6 6 0 0.757053 -0.147600 -0.002256 7 6 0 -0.757053 0.147600 0.002256 8 1 0 1.003729 -0.742437 0.872042 9 1 0 0.998169 -0.743772 -0.877218 10 1 0 -0.998169 0.743772 0.877218 11 1 0 -1.003729 0.742437 -0.872042 12 6 0 -1.594015 -1.120795 0.005963 13 6 0 -2.909671 -1.148549 -0.002674 14 1 0 -1.047482 -2.048144 0.016219 15 1 0 -3.454752 -2.073069 0.000917 16 1 0 -3.498571 -0.249054 -0.013211 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1185708 1.2731710 1.2186464 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0925267518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685398083 A.U. after 9 cycles Convg = 0.2826D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049143 0.000017099 0.000081500 2 6 0.000015035 0.000006531 -0.000029391 3 1 -0.000033765 -0.000001806 -0.000060607 4 1 0.000003683 -0.000007502 0.000024842 5 1 0.000003719 -0.000002617 0.000007315 6 6 -0.000010770 0.000033267 -0.000000425 7 6 0.000010770 -0.000033267 0.000000425 8 1 0.000016414 -0.000009002 -0.000007360 9 1 -0.000032531 0.000000188 -0.000042245 10 1 0.000032531 -0.000000188 0.000042245 11 1 -0.000016414 0.000009002 0.000007360 12 6 -0.000049143 -0.000017099 -0.000081500 13 6 -0.000015035 -0.000006531 0.000029391 14 1 0.000033765 0.000001806 0.000060607 15 1 -0.000003719 0.000002617 -0.000007315 16 1 -0.000003683 0.000007502 -0.000024842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081500 RMS 0.000029248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041302 RMS 0.000019355 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.49D-06 DEPred=-6.61D-07 R= 2.25D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0546D-02 Trust test= 2.25D+00 RLast= 2.02D-02 DXMaxT set to 5.05D-01 Eigenvalues --- -0.00557 0.00237 0.00237 0.00672 0.01250 Eigenvalues --- 0.02067 0.02681 0.02681 0.02751 0.03968 Eigenvalues --- 0.03969 0.05044 0.05321 0.09156 0.09184 Eigenvalues --- 0.12594 0.12744 0.13371 0.14038 0.15801 Eigenvalues --- 0.16000 0.16000 0.16000 0.19930 0.21963 Eigenvalues --- 0.22000 0.24060 0.24826 0.28519 0.29244 Eigenvalues --- 0.36482 0.37122 0.37215 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37331 Eigenvalues --- 0.53930 0.583941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-5.57012240D-03 EMin=-5.56870679D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -8.89D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.06399161 RMS(Int)= 0.00219118 Iteration 2 RMS(Cart)= 0.00258446 RMS(Int)= 0.00045242 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00045240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045240 ClnCor: largest displacement from symmetrization is 2.73D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48684 0.00002 0.00000 0.00641 0.00641 2.49324 R2 2.03423 0.00002 0.00000 -0.00298 -0.00298 2.03124 R3 2.87173 0.00003 0.00000 0.02394 0.02394 2.89567 R4 2.03179 0.00001 0.00000 -0.00226 -0.00226 2.02953 R5 2.02815 0.00000 0.00000 0.00411 0.00411 2.03225 R6 2.91513 0.00000 0.00000 0.00749 0.00749 2.92263 R7 2.05197 0.00000 0.00000 -0.00159 -0.00159 2.05038 R8 2.05200 0.00003 0.00000 0.00008 0.00008 2.05208 R9 2.05200 0.00003 0.00000 0.00008 0.00008 2.05208 R10 2.05197 0.00000 0.00000 -0.00159 -0.00159 2.05038 R11 2.87173 0.00003 0.00000 0.02394 0.02394 2.89567 R12 2.48684 0.00002 0.00000 0.00641 0.00641 2.49324 R13 2.03423 0.00002 0.00000 -0.00298 -0.00298 2.03124 R14 2.02815 0.00000 0.00000 0.00411 0.00411 2.03225 R15 2.03179 0.00001 0.00000 -0.00226 -0.00226 2.02953 A1 2.08229 0.00003 0.00000 -0.00345 -0.00397 2.07832 A2 2.17513 0.00001 0.00000 0.01797 0.01746 2.19259 A3 2.02577 -0.00003 0.00000 -0.01451 -0.01502 2.01075 A4 2.12941 0.00000 0.00000 -0.00416 -0.00557 2.12384 A5 2.12457 0.00001 0.00000 0.02243 0.02101 2.14558 A6 2.02921 0.00000 0.00000 -0.01831 -0.01974 2.00947 A7 1.96152 0.00003 0.00000 0.01569 0.01556 1.97709 A8 1.91142 -0.00001 0.00000 0.00841 0.00835 1.91977 A9 1.91133 0.00000 0.00000 0.00314 0.00309 1.91442 A10 1.90228 -0.00001 0.00000 -0.00199 -0.00214 1.90015 A11 1.90219 -0.00002 0.00000 0.00070 0.00060 1.90279 A12 1.87295 0.00001 0.00000 -0.02810 -0.02811 1.84485 A13 1.90219 -0.00002 0.00000 0.00070 0.00060 1.90279 A14 1.90228 -0.00001 0.00000 -0.00199 -0.00214 1.90015 A15 1.96152 0.00003 0.00000 0.01569 0.01556 1.97709 A16 1.87295 0.00001 0.00000 -0.02810 -0.02811 1.84485 A17 1.91133 0.00000 0.00000 0.00314 0.00309 1.91442 A18 1.91142 -0.00001 0.00000 0.00841 0.00835 1.91977 A19 2.17513 0.00001 0.00000 0.01797 0.01746 2.19259 A20 2.02577 -0.00003 0.00000 -0.01451 -0.01502 2.01075 A21 2.08229 0.00003 0.00000 -0.00345 -0.00397 2.07832 A22 2.12457 0.00001 0.00000 0.02243 0.02101 2.14558 A23 2.12941 0.00000 0.00000 -0.00416 -0.00557 2.12384 A24 2.02921 0.00000 0.00000 -0.01831 -0.01974 2.00947 D1 3.14138 -0.00001 0.00000 0.08769 0.08772 -3.05409 D2 -0.00075 0.00002 0.00000 -0.01627 -0.01613 -0.01688 D3 0.00004 -0.00003 0.00000 0.02523 0.02509 0.02513 D4 3.14110 0.00000 0.00000 -0.07873 -0.07876 3.06234 D5 3.12977 -0.00001 0.00000 -0.09950 -0.09955 3.03023 D6 1.01280 -0.00002 0.00000 -0.11327 -0.11341 0.89939 D7 -1.03661 -0.00002 0.00000 -0.08599 -0.08602 -1.12263 D8 -0.01157 -0.00003 0.00000 -0.16014 -0.16004 -0.17161 D9 -2.12855 -0.00003 0.00000 -0.17391 -0.17390 -2.30245 D10 2.10523 -0.00004 0.00000 -0.14662 -0.14652 1.95871 D11 -1.01957 0.00000 0.00000 0.01477 0.01478 -1.00479 D12 1.01939 0.00000 0.00000 -0.01957 -0.01955 0.99984 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10263 0.00001 0.00000 0.03434 0.03433 1.13695 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01939 0.00000 0.00000 0.01957 0.01955 -0.99984 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10263 -0.00001 0.00000 -0.03434 -0.03433 -1.13695 D19 1.01957 0.00000 0.00000 -0.01477 -0.01478 1.00479 D20 -3.12977 0.00001 0.00000 0.09950 0.09955 -3.03023 D21 0.01157 0.00003 0.00000 0.16014 0.16004 0.17161 D22 1.03661 0.00002 0.00000 0.08599 0.08602 1.12263 D23 -2.10523 0.00004 0.00000 0.14662 0.14652 -1.95871 D24 -1.01280 0.00002 0.00000 0.11327 0.11341 -0.89939 D25 2.12855 0.00003 0.00000 0.17391 0.17390 2.30245 D26 -3.14110 0.00000 0.00000 0.07873 0.07876 -3.06234 D27 -0.00004 0.00003 0.00000 -0.02523 -0.02509 -0.02513 D28 0.00075 -0.00002 0.00000 0.01627 0.01613 0.01688 D29 -3.14138 0.00001 0.00000 -0.08769 -0.08772 3.05409 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.202765 0.001800 NO RMS Displacement 0.063844 0.001200 NO Predicted change in Energy=-7.525927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017682 3.767312 -0.018344 2 6 0 0.299304 3.806415 0.050577 3 1 0 -1.562788 4.687577 -0.124909 4 1 0 0.889682 2.909660 0.077402 5 1 0 0.861033 4.721455 -0.010200 6 6 0 -1.873124 2.496143 -0.037322 7 6 0 -3.391698 2.780217 0.034538 8 1 0 -1.597266 1.850923 0.790233 9 1 0 -1.661832 1.926387 -0.937287 10 1 0 -3.602990 3.349973 0.934504 11 1 0 -3.667556 3.425437 -0.793016 12 6 0 -4.247140 1.509048 0.015560 13 6 0 -5.564126 1.469945 -0.053361 14 1 0 -3.702034 0.588783 0.122126 15 1 0 -6.125855 0.554905 0.007416 16 1 0 -6.154504 2.366700 -0.080186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319367 0.000000 3 H 1.074888 2.067517 0.000000 4 H 2.093507 1.073982 3.035873 0.000000 5 H 2.107136 1.075421 2.426770 1.814138 0.000000 6 C 1.532322 2.538500 2.215031 2.795935 3.525388 7 C 2.571597 3.831036 2.647331 4.283552 4.675054 8 H 2.159227 2.822768 2.980818 2.795347 3.863144 9 H 2.156013 2.890750 2.879919 2.916615 3.877724 10 H 2.786739 4.027104 2.659693 4.594846 4.764550 11 H 2.781875 4.073422 2.543504 4.668198 4.774995 12 C 3.940852 5.094044 4.162755 5.324705 6.034373 13 C 5.094044 6.312663 5.135074 6.613738 7.201170 14 H 4.162755 5.135074 4.630066 5.145127 6.157765 15 H 6.034373 7.201170 6.157765 7.400509 8.134928 16 H 5.324705 6.613738 5.145127 7.066839 7.400509 6 7 8 9 10 6 C 0.000000 7 C 1.546587 0.000000 8 H 1.085012 2.157463 0.000000 9 H 1.085912 2.160071 1.730372 0.000000 10 H 2.160071 1.085912 2.508165 3.049310 0.000000 11 H 2.157463 1.085012 3.044974 2.508165 1.730372 12 C 2.571597 1.532322 2.781875 2.786739 2.156013 13 C 3.831036 2.538500 4.073422 4.027104 2.890750 14 H 2.647331 2.215031 2.543504 2.659693 2.879919 15 H 4.675054 3.525388 4.774995 4.764550 3.877724 16 H 4.283552 2.795935 4.668198 4.594846 2.916615 11 12 13 14 15 11 H 0.000000 12 C 2.159227 0.000000 13 C 2.822768 1.319367 0.000000 14 H 2.980818 1.074888 2.067517 0.000000 15 H 3.863144 2.107136 1.075421 2.426770 0.000000 16 H 2.795347 2.093507 1.073982 3.035873 1.814138 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614729 1.129132 -0.016952 2 6 0 2.931715 1.168235 0.051969 3 1 0 1.069623 2.049397 -0.123517 4 1 0 3.522093 0.271480 0.078794 5 1 0 3.493444 2.083275 -0.008808 6 6 0 0.759287 -0.142037 -0.035930 7 6 0 -0.759287 0.142037 0.035930 8 1 0 1.035145 -0.787257 0.791624 9 1 0 0.970579 -0.711793 -0.935896 10 1 0 -0.970579 0.711793 0.935896 11 1 0 -1.035145 0.787257 -0.791624 12 6 0 -1.614729 -1.129132 0.016952 13 6 0 -2.931715 -1.168235 -0.051969 14 1 0 -1.069623 -2.049397 0.123517 15 1 0 -3.493444 -2.083275 0.008808 16 1 0 -3.522093 -0.271480 -0.078794 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2303640 1.2489175 1.1971496 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.8961158572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.683985594 A.U. after 11 cycles Convg = 0.3410D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001901259 -0.001874281 -0.003322569 2 6 -0.002406619 -0.003803907 -0.007078297 3 1 -0.000748735 0.001609556 0.002164936 4 1 0.000116244 -0.001493825 0.003921721 5 1 -0.003725516 0.000309655 0.002705746 6 6 0.003497293 -0.002861802 0.001745315 7 6 -0.003497293 0.002861802 -0.001745315 8 1 0.000790618 0.001517533 0.002179286 9 1 -0.000422371 0.002264150 -0.002171952 10 1 0.000422371 -0.002264150 0.002171952 11 1 -0.000790618 -0.001517533 -0.002179286 12 6 0.001901259 0.001874281 0.003322569 13 6 0.002406619 0.003803907 0.007078297 14 1 0.000748735 -0.001609556 -0.002164936 15 1 0.003725516 -0.000309655 -0.002705746 16 1 -0.000116244 0.001493825 -0.003921721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007078297 RMS 0.002711527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009215350 RMS 0.002809472 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 1 2 3 4 5 7 6 DE= 1.41D-03 DEPred=-7.53D-04 R=-1.88D+00 Trust test=-1.88D+00 RLast= 5.04D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01261 0.01853 Eigenvalues --- 0.02673 0.02681 0.02711 0.03813 0.03820 Eigenvalues --- 0.04965 0.05272 0.08061 0.09336 0.09339 Eigenvalues --- 0.12824 0.12876 0.14125 0.15515 0.15983 Eigenvalues --- 0.16000 0.16000 0.17921 0.21918 0.22005 Eigenvalues --- 0.23181 0.24690 0.27793 0.28519 0.33626 Eigenvalues --- 0.37032 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37300 0.41643 Eigenvalues --- 0.53930 0.597291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16577089D-06 EMin= 1.68270821D-03 Quartic linear search produced a step of -0.98477. Iteration 1 RMS(Cart)= 0.05744977 RMS(Int)= 0.00182048 Iteration 2 RMS(Cart)= 0.00216362 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003264 ClnCor: largest displacement from symmetrization is 2.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49324 -0.00618 -0.00631 0.00006 -0.00625 2.48699 R2 2.03124 0.00154 0.00294 -0.00008 0.00286 2.03410 R3 2.89567 -0.00922 -0.02358 -0.00060 -0.02418 2.87149 R4 2.02953 0.00141 0.00222 -0.00011 0.00211 2.03165 R5 2.03225 -0.00184 -0.00404 0.00013 -0.00392 2.02834 R6 2.92263 -0.00392 -0.00738 0.00029 -0.00709 2.91554 R7 2.05038 0.00096 0.00156 -0.00009 0.00147 2.05185 R8 2.05208 0.00053 -0.00008 0.00000 -0.00008 2.05200 R9 2.05208 0.00053 -0.00008 0.00000 -0.00008 2.05200 R10 2.05038 0.00096 0.00156 -0.00009 0.00147 2.05185 R11 2.89567 -0.00922 -0.02358 -0.00060 -0.02418 2.87149 R12 2.49324 -0.00618 -0.00631 0.00006 -0.00625 2.48699 R13 2.03124 0.00154 0.00294 -0.00008 0.00286 2.03410 R14 2.03225 -0.00184 -0.00404 0.00013 -0.00392 2.02834 R15 2.02953 0.00141 0.00222 -0.00011 0.00211 2.03165 A1 2.07832 0.00214 0.00391 -0.00133 0.00256 2.08088 A2 2.19259 -0.00468 -0.01719 0.00096 -0.01625 2.17634 A3 2.01075 0.00262 0.01479 0.00044 0.01522 2.02597 A4 2.12384 0.00149 0.00549 0.00042 0.00601 2.12985 A5 2.14558 -0.00363 -0.02069 -0.00003 -0.02062 2.12497 A6 2.00947 0.00260 0.01944 -0.00065 0.01889 2.02836 A7 1.97709 -0.00392 -0.01533 0.00006 -0.01526 1.96182 A8 1.91977 0.00022 -0.00822 0.00054 -0.00768 1.91209 A9 1.91442 0.00052 -0.00304 0.00015 -0.00289 1.91152 A10 1.90015 0.00154 0.00210 0.00011 0.00223 1.90237 A11 1.90279 0.00097 -0.00059 0.00003 -0.00056 1.90223 A12 1.84485 0.00103 0.02768 -0.00096 0.02672 1.87157 A13 1.90279 0.00097 -0.00059 0.00003 -0.00056 1.90223 A14 1.90015 0.00154 0.00210 0.00011 0.00223 1.90237 A15 1.97709 -0.00392 -0.01533 0.00006 -0.01526 1.96182 A16 1.84485 0.00103 0.02768 -0.00096 0.02672 1.87157 A17 1.91442 0.00052 -0.00304 0.00015 -0.00289 1.91152 A18 1.91977 0.00022 -0.00822 0.00054 -0.00768 1.91209 A19 2.19259 -0.00468 -0.01719 0.00096 -0.01625 2.17634 A20 2.01075 0.00262 0.01479 0.00044 0.01522 2.02597 A21 2.07832 0.00214 0.00391 -0.00133 0.00256 2.08088 A22 2.14558 -0.00363 -0.02069 -0.00003 -0.02062 2.12497 A23 2.12384 0.00149 0.00549 0.00042 0.00601 2.12985 A24 2.00947 0.00260 0.01944 -0.00065 0.01889 2.02836 D1 -3.05409 -0.00412 -0.08638 0.00011 -0.08626 -3.14035 D2 -0.01688 0.00155 0.01588 -0.00306 0.01284 -0.00404 D3 0.02513 -0.00243 -0.02470 0.00169 -0.02304 0.00209 D4 3.06234 0.00323 0.07756 -0.00148 0.07606 3.13840 D5 3.03023 -0.00096 0.09803 -0.01187 0.08614 3.11637 D6 0.89939 -0.00037 0.11168 -0.01245 0.09922 0.99861 D7 -1.12263 -0.00205 0.08471 -0.01169 0.07301 -1.04963 D8 -0.17161 0.00067 0.15761 -0.01040 0.14721 -0.02440 D9 -2.30245 0.00125 0.17125 -0.01098 0.16029 -2.14217 D10 1.95871 -0.00043 0.14429 -0.01022 0.13407 2.09279 D11 -1.00479 -0.00131 -0.01455 0.00025 -0.01431 -1.01910 D12 0.99984 0.00127 0.01925 -0.00081 0.01844 1.01828 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.13695 -0.00257 -0.03380 0.00106 -0.03274 1.10421 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.99984 -0.00127 -0.01925 0.00081 -0.01844 -1.01828 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.13695 0.00257 0.03380 -0.00106 0.03274 -1.10421 D19 1.00479 0.00131 0.01455 -0.00025 0.01431 1.01910 D20 -3.03023 0.00096 -0.09803 0.01187 -0.08614 -3.11637 D21 0.17161 -0.00067 -0.15761 0.01040 -0.14721 0.02440 D22 1.12263 0.00205 -0.08471 0.01169 -0.07301 1.04963 D23 -1.95871 0.00043 -0.14429 0.01022 -0.13407 -2.09279 D24 -0.89939 0.00037 -0.11168 0.01245 -0.09922 -0.99861 D25 2.30245 -0.00125 -0.17125 0.01098 -0.16029 2.14217 D26 -3.06234 -0.00323 -0.07756 0.00148 -0.07606 -3.13840 D27 -0.02513 0.00243 0.02470 -0.00169 0.02304 -0.00209 D28 0.01688 -0.00155 -0.01588 0.00306 -0.01284 0.00404 D29 3.05409 0.00412 0.08638 -0.00011 0.08626 3.14035 Item Value Threshold Converged? Maximum Force 0.009215 0.000450 NO RMS Force 0.002809 0.000300 NO Maximum Displacement 0.182720 0.001800 NO RMS Displacement 0.057541 0.001200 NO Predicted change in Energy=-5.450461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037829 3.758356 -0.011586 2 6 0 0.277812 3.787177 0.004923 3 1 0 -1.583663 4.685949 -0.028218 4 1 0 0.867694 2.888494 0.020680 5 1 0 0.822652 4.711940 -0.001430 6 6 0 -1.875301 2.490445 -0.008030 7 6 0 -3.389521 2.785915 0.005247 8 1 0 -1.624379 1.891601 0.862239 9 1 0 -1.638797 1.896889 -0.886022 10 1 0 -3.626025 3.379471 0.883239 11 1 0 -3.640443 3.384759 -0.865022 12 6 0 -4.226993 1.518004 0.008802 13 6 0 -5.542634 1.489183 -0.007707 14 1 0 -3.681159 0.590411 0.025434 15 1 0 -6.087474 0.564420 -0.001353 16 1 0 -6.132516 2.387866 -0.023464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316060 0.000000 3 H 1.076401 2.067360 0.000000 4 H 2.094928 1.075101 3.040130 0.000000 5 H 2.090649 1.073349 2.406604 1.824137 0.000000 6 C 1.519529 2.513478 2.214880 2.771875 3.494858 7 C 2.544873 3.801559 2.621521 4.258479 4.631632 8 H 2.142984 2.818958 2.933078 2.812907 3.832518 9 H 2.142630 2.835553 2.918514 2.843921 3.842622 10 H 2.764602 4.022139 2.590151 4.602019 4.727456 11 H 2.764331 4.033790 2.573652 4.621044 4.735654 12 C 3.897481 5.044048 4.126068 5.275815 5.974968 13 C 5.044048 6.257677 5.088534 6.561340 7.134638 14 H 4.126068 5.088534 4.601717 5.096398 6.105083 15 H 5.974968 7.134638 6.105083 7.333224 8.059265 16 H 5.275815 6.561340 5.096398 7.018228 7.333224 6 7 8 9 10 6 C 0.000000 7 C 1.542835 0.000000 8 H 1.085792 2.156376 0.000000 9 H 1.085870 2.156331 1.748328 0.000000 10 H 2.156331 1.085870 2.494150 3.045885 0.000000 11 H 2.156376 1.085792 3.045892 2.494150 1.748328 12 C 2.544873 1.519529 2.764331 2.764602 2.142630 13 C 3.801559 2.513478 4.033790 4.022139 2.835553 14 H 2.621521 2.214880 2.573652 2.590151 2.918514 15 H 4.631632 3.494858 4.735654 4.727456 3.842622 16 H 4.258479 2.771875 4.621044 4.602019 2.843921 11 12 13 14 15 11 H 0.000000 12 C 2.142984 0.000000 13 C 2.818958 1.316060 0.000000 14 H 2.933078 1.076401 2.067360 0.000000 15 H 3.832518 2.090649 1.073349 2.406604 0.000000 16 H 2.812907 2.094928 1.075101 3.040130 1.824137 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594582 1.120176 -0.010194 2 6 0 2.910223 1.148997 0.006315 3 1 0 1.048748 2.047769 -0.026826 4 1 0 3.500105 0.250314 0.022072 5 1 0 3.455063 2.073760 -0.000039 6 6 0 0.757110 -0.147735 -0.006638 7 6 0 -0.757110 0.147735 0.006638 8 1 0 1.008032 -0.746579 0.863630 9 1 0 0.993614 -0.741291 -0.884631 10 1 0 -0.993614 0.741291 0.884631 11 1 0 -1.008032 0.746579 -0.863630 12 6 0 -1.594582 -1.120176 0.010194 13 6 0 -2.910223 -1.148997 -0.006315 14 1 0 -1.048748 -2.047769 0.026826 15 1 0 -3.455063 -2.073760 0.000039 16 1 0 -3.500105 -0.250314 -0.022072 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1282424 1.2726313 1.2181916 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0721760484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685401921 A.U. after 10 cycles Convg = 0.6514D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183447 0.000239426 0.000291388 2 6 0.000031603 -0.000107115 -0.000410356 3 1 -0.000172394 0.000001697 -0.000136493 4 1 -0.000015366 -0.000103586 0.000168238 5 1 -0.000122531 -0.000016596 0.000145785 6 6 -0.000026761 -0.000180708 -0.000024974 7 6 0.000026761 0.000180708 0.000024974 8 1 0.000047543 0.000068353 0.000089975 9 1 -0.000088234 0.000081202 -0.000170786 10 1 0.000088234 -0.000081202 0.000170786 11 1 -0.000047543 -0.000068353 -0.000089975 12 6 -0.000183447 -0.000239426 -0.000291388 13 6 -0.000031603 0.000107115 0.000410356 14 1 0.000172394 -0.000001697 0.000136493 15 1 0.000122531 0.000016596 -0.000145785 16 1 0.000015366 0.000103586 -0.000168238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410356 RMS 0.000154581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000268815 RMS 0.000098269 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 DE= -3.84D-06 DEPred=-5.45D-06 R= 7.04D-01 SS= 1.41D+00 RLast= 4.67D-02 DXNew= 4.2426D-01 1.4012D-01 Trust test= 7.04D-01 RLast= 4.67D-02 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- -3.13144 0.00006 0.00237 0.00237 0.01249 Eigenvalues --- 0.02136 0.02681 0.02681 0.02704 0.03964 Eigenvalues --- 0.03982 0.05029 0.05319 0.08963 0.09161 Eigenvalues --- 0.09585 0.12574 0.12747 0.14295 0.16000 Eigenvalues --- 0.16000 0.16000 0.16325 0.18260 0.21960 Eigenvalues --- 0.22000 0.23988 0.26133 0.28519 0.28862 Eigenvalues --- 0.36491 0.37096 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37308 0.37970 Eigenvalues --- 0.53930 0.586671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.13143699D+00 EMin=-3.13143539D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -6.31D-01 in eigenvector direction. Step.Grad= -1.41D-03. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.07874798 RMS(Int)= 0.00150029 Iteration 2 RMS(Cart)= 0.00234342 RMS(Int)= 0.00021058 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00021057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021057 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48699 -0.00011 0.00031 -0.03116 -0.03085 2.45615 R2 2.03410 0.00009 -0.00024 0.01654 0.01629 2.05040 R3 2.87149 -0.00004 -0.00047 -0.02620 -0.02667 2.84483 R4 2.03165 0.00008 -0.00029 0.01738 0.01709 2.04874 R5 2.02834 -0.00008 0.00038 -0.02511 -0.02473 2.00360 R6 2.91554 -0.00016 0.00081 -0.04282 -0.04202 2.87352 R7 2.05185 0.00005 -0.00023 0.00731 0.00708 2.05893 R8 2.05200 0.00007 0.00000 0.00202 0.00202 2.05401 R9 2.05200 0.00007 0.00000 0.00202 0.00202 2.05401 R10 2.05185 0.00005 -0.00023 0.00731 0.00708 2.05893 R11 2.87149 -0.00004 -0.00047 -0.02620 -0.02667 2.84483 R12 2.48699 -0.00011 0.00031 -0.03116 -0.03085 2.45615 R13 2.03410 0.00009 -0.00024 0.01654 0.01629 2.05040 R14 2.02834 -0.00008 0.00038 -0.02511 -0.02473 2.00360 R15 2.03165 0.00008 -0.00029 0.01738 0.01709 2.04874 A1 2.08088 0.00027 -0.00282 0.07088 0.06806 2.14895 A2 2.17634 -0.00024 0.00242 -0.08984 -0.08742 2.08892 A3 2.02597 -0.00003 0.00039 0.01896 0.01935 2.04532 A4 2.12985 -0.00003 0.00087 -0.01194 -0.01176 2.11809 A5 2.12497 -0.00008 0.00079 -0.03701 -0.03690 2.08807 A6 2.02836 0.00011 -0.00169 0.04928 0.04690 2.07526 A7 1.96182 -0.00001 0.00060 -0.01944 -0.01894 1.94288 A8 1.91209 -0.00004 0.00134 -0.01066 -0.00932 1.90277 A9 1.91152 0.00001 0.00039 0.00000 0.00032 1.91184 A10 1.90237 0.00001 0.00019 0.00862 0.00866 1.91103 A11 1.90223 -0.00004 0.00008 -0.00167 -0.00170 1.90053 A12 1.87157 0.00008 -0.00277 0.02539 0.02259 1.89416 A13 1.90223 -0.00004 0.00008 -0.00167 -0.00170 1.90053 A14 1.90237 0.00001 0.00019 0.00862 0.00866 1.91103 A15 1.96182 -0.00001 0.00060 -0.01944 -0.01894 1.94288 A16 1.87157 0.00008 -0.00277 0.02539 0.02259 1.89416 A17 1.91152 0.00001 0.00039 0.00000 0.00032 1.91184 A18 1.91209 -0.00004 0.00134 -0.01066 -0.00932 1.90277 A19 2.17634 -0.00024 0.00242 -0.08984 -0.08742 2.08892 A20 2.02597 -0.00003 0.00039 0.01896 0.01935 2.04532 A21 2.08088 0.00027 -0.00282 0.07088 0.06806 2.14895 A22 2.12497 -0.00008 0.00079 -0.03701 -0.03690 2.08807 A23 2.12985 -0.00003 0.00087 -0.01194 -0.01176 2.11809 A24 2.02836 0.00011 -0.00169 0.04928 0.04690 2.07526 D1 -3.14035 -0.00013 0.00292 -0.04103 -0.03811 3.10473 D2 -0.00404 0.00015 -0.00658 0.03831 0.03170 0.02766 D3 0.00209 -0.00016 0.00410 -0.04083 -0.03670 -0.03461 D4 3.13840 0.00011 -0.00540 0.03852 0.03311 -3.11167 D5 3.11637 -0.00003 -0.02681 -0.00886 -0.03561 3.08076 D6 0.99861 0.00000 -0.02838 0.00060 -0.02784 0.97077 D7 -1.04963 -0.00008 -0.02603 -0.02392 -0.04991 -1.09954 D8 -0.02440 -0.00006 -0.02566 -0.00868 -0.03431 -0.05871 D9 -2.14217 -0.00004 -0.02723 0.00078 -0.02654 -2.16870 D10 2.09279 -0.00012 -0.02488 -0.02375 -0.04861 2.04417 D11 -1.01910 -0.00002 0.00094 -0.01395 -0.01297 -1.03207 D12 1.01828 0.00006 -0.00222 0.02030 0.01816 1.03644 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10421 -0.00008 0.00316 -0.03425 -0.03113 1.07308 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01828 -0.00006 0.00222 -0.02030 -0.01816 -1.03644 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10421 0.00008 -0.00316 0.03425 0.03113 -1.07308 D19 1.01910 0.00002 -0.00094 0.01395 0.01297 1.03207 D20 -3.11637 0.00003 0.02681 0.00886 0.03561 -3.08076 D21 0.02440 0.00006 0.02566 0.00868 0.03431 0.05871 D22 1.04963 0.00008 0.02603 0.02392 0.04991 1.09954 D23 -2.09279 0.00012 0.02488 0.02375 0.04861 -2.04417 D24 -0.99861 0.00000 0.02838 -0.00060 0.02784 -0.97077 D25 2.14217 0.00004 0.02723 -0.00078 0.02654 2.16870 D26 -3.13840 -0.00011 0.00540 -0.03852 -0.03311 3.11167 D27 -0.00209 0.00016 -0.00410 0.04083 0.03670 0.03461 D28 0.00404 -0.00015 0.00658 -0.03831 -0.03170 -0.02766 D29 3.14035 0.00013 -0.00292 0.04103 0.03811 -3.10473 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.251574 0.001800 NO RMS Displacement 0.079987 0.001200 NO Predicted change in Energy=-1.002079D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097294 3.786640 -0.033567 2 6 0 0.201436 3.745273 -0.003479 3 1 0 -1.660479 4.713580 -0.063286 4 1 0 0.734567 2.803404 0.059967 5 1 0 0.754462 4.649628 0.017925 6 6 0 -1.884506 2.503479 -0.024860 7 6 0 -3.380316 2.772881 0.022076 8 1 0 -1.593719 1.914380 0.844332 9 1 0 -1.657812 1.931803 -0.921089 10 1 0 -3.607010 3.344557 0.918306 11 1 0 -3.671103 3.361980 -0.847116 12 6 0 -4.167528 1.489720 0.030784 13 6 0 -5.466258 1.531087 0.000696 14 1 0 -3.604343 0.562780 0.060503 15 1 0 -6.019284 0.626732 -0.020709 16 1 0 -5.999389 2.472956 -0.062751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.299737 0.000000 3 H 1.085024 2.099505 0.000000 4 H 2.081158 1.084145 3.065976 0.000000 5 H 2.043624 1.060262 2.417152 1.846810 0.000000 6 C 1.505418 2.427687 2.221758 2.637555 3.401756 7 C 2.498598 3.711488 2.594502 4.115170 4.540769 8 H 2.126618 2.700654 2.943424 2.612758 3.698443 9 H 2.131267 2.754539 2.911033 2.728670 3.753317 10 H 2.720326 3.938848 2.574243 4.458574 4.640726 11 H 2.732525 3.981859 2.546335 4.532631 4.689559 12 C 3.834883 4.916965 4.085024 5.075151 5.849032 13 C 4.916965 6.084850 4.961483 6.330287 6.958661 14 H 4.085024 4.961483 4.585092 4.883292 5.975226 15 H 5.849032 6.958661 5.975226 7.096402 7.878377 16 H 5.075151 6.330287 4.883292 6.743176 7.096402 6 7 8 9 10 6 C 0.000000 7 C 1.520601 0.000000 8 H 1.089536 2.145940 0.000000 9 H 1.086937 2.136350 1.766670 0.000000 10 H 2.136350 1.086937 2.470672 3.029624 0.000000 11 H 2.145940 1.089536 3.045007 2.470672 1.766670 12 C 2.498598 1.505418 2.732525 2.720326 2.131267 13 C 3.711488 2.427687 3.981859 3.938848 2.754539 14 H 2.594502 2.221758 2.546335 2.574243 2.911033 15 H 4.540769 3.401756 4.689559 4.640726 3.753317 16 H 4.115170 2.637555 4.532631 4.458574 2.728670 11 12 13 14 15 11 H 0.000000 12 C 2.126618 0.000000 13 C 2.700654 1.299737 0.000000 14 H 2.943424 1.085024 2.099505 0.000000 15 H 3.698443 2.043624 1.060262 2.417152 0.000000 16 H 2.612758 2.081158 1.084145 3.065976 1.846810 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535117 1.148460 -0.032175 2 6 0 2.833847 1.107093 -0.002087 3 1 0 0.971932 2.075400 -0.061894 4 1 0 3.366978 0.165224 0.061359 5 1 0 3.386873 2.011448 0.019317 6 6 0 0.747905 -0.134701 -0.023468 7 6 0 -0.747905 0.134701 0.023468 8 1 0 1.038692 -0.723800 0.845724 9 1 0 0.974599 -0.706377 -0.919697 10 1 0 -0.974599 0.706377 0.919697 11 1 0 -1.038692 0.723800 -0.845724 12 6 0 -1.535117 -1.148460 0.032175 13 6 0 -2.833847 -1.107093 0.002087 14 1 0 -0.971932 -2.075400 0.061894 15 1 0 -3.386873 -2.011448 -0.019317 16 1 0 -3.366978 -0.165224 -0.061359 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2999395 1.3418156 1.2789322 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1592081939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.679265745 A.U. after 11 cycles Convg = 0.2946D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014621781 -0.006452940 -0.001687571 2 6 0.017123458 0.004065981 0.005825775 3 1 0.006924056 -0.004985682 -0.000385099 4 1 -0.000929685 0.007992731 -0.002314029 5 1 0.012347324 0.005343629 -0.001509566 6 6 -0.002951522 0.001938184 -0.000291498 7 6 0.002951522 -0.001938184 0.000291498 8 1 -0.001359090 -0.000255766 -0.003494397 9 1 0.000644351 -0.000842028 0.001766910 10 1 -0.000644351 0.000842028 -0.001766910 11 1 0.001359090 0.000255766 0.003494397 12 6 0.014621781 0.006452940 0.001687571 13 6 -0.017123458 -0.004065981 -0.005825775 14 1 -0.006924056 0.004985682 0.000385099 15 1 -0.012347324 -0.005343629 0.001509566 16 1 0.000929685 -0.007992731 0.002314029 ------------------------------------------------------------------- Cartesian Forces: Max 0.017123458 RMS 0.006322026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028011456 RMS 0.008392307 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 1 2 3 4 5 7 6 9 8 DE= 6.14D-03 DEPred=-1.00D-01 R=-6.12D-02 Trust test=-6.12D-02 RLast= 2.69D-01 DXMaxT set to 1.26D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00237 0.01286 0.01951 Eigenvalues --- 0.02681 0.02693 0.02695 0.04127 0.04156 Eigenvalues --- 0.05357 0.05805 0.08146 0.08854 0.08970 Eigenvalues --- 0.12384 0.12601 0.13434 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.17584 0.21264 0.21987 Eigenvalues --- 0.22000 0.25136 0.28519 0.28782 0.34318 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37310 0.39625 0.41639 Eigenvalues --- 0.53930 0.761491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65954229D-04 EMin= 1.19109795D-05 Quartic linear search produced a step of -0.98342. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.132 Iteration 1 RMS(Cart)= 0.07510426 RMS(Int)= 0.00124141 Iteration 2 RMS(Cart)= 0.00172327 RMS(Int)= 0.00005016 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005015 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45615 0.02801 0.03033 -0.00106 0.02927 2.48542 R2 2.05040 -0.00784 -0.01602 0.00050 -0.01552 2.03488 R3 2.84483 0.01598 0.02622 -0.00165 0.02457 2.86940 R4 2.04874 -0.00754 -0.01681 0.00045 -0.01636 2.03238 R5 2.00360 0.01097 0.02432 -0.00047 0.02385 2.02746 R6 2.87352 0.01576 0.04132 -0.00091 0.04041 2.91392 R7 2.05893 -0.00301 -0.00696 0.00023 -0.00673 2.05220 R8 2.05401 -0.00088 -0.00198 0.00034 -0.00164 2.05237 R9 2.05401 -0.00088 -0.00198 0.00034 -0.00164 2.05237 R10 2.05893 -0.00301 -0.00696 0.00023 -0.00673 2.05220 R11 2.84483 0.01598 0.02622 -0.00165 0.02457 2.86940 R12 2.45615 0.02801 0.03033 -0.00106 0.02927 2.48542 R13 2.05040 -0.00784 -0.01602 0.00050 -0.01552 2.03488 R14 2.00360 0.01097 0.02432 -0.00047 0.02385 2.02746 R15 2.04874 -0.00754 -0.01681 0.00045 -0.01636 2.03238 A1 2.14895 -0.01422 -0.06694 -0.00028 -0.06721 2.08173 A2 2.08892 0.02162 0.08597 0.00003 0.08600 2.17492 A3 2.04532 -0.00740 -0.01903 0.00025 -0.01878 2.02653 A4 2.11809 -0.00078 0.01156 0.00106 0.01246 2.13055 A5 2.08807 0.00824 0.03629 0.00018 0.03630 2.12437 A6 2.07526 -0.00724 -0.04613 -0.00077 -0.04706 2.02821 A7 1.94288 0.00899 0.01863 0.00025 0.01886 1.96174 A8 1.90277 -0.00156 0.00916 0.00136 0.01051 1.91329 A9 1.91184 -0.00281 -0.00031 0.00072 0.00041 1.91225 A10 1.91103 -0.00328 -0.00851 0.00051 -0.00803 1.90301 A11 1.90053 -0.00161 0.00167 -0.00006 0.00160 1.90213 A12 1.89416 0.00007 -0.02221 -0.00287 -0.02509 1.86907 A13 1.90053 -0.00161 0.00167 -0.00006 0.00160 1.90213 A14 1.91103 -0.00328 -0.00851 0.00051 -0.00803 1.90301 A15 1.94288 0.00899 0.01863 0.00025 0.01886 1.96174 A16 1.89416 0.00007 -0.02221 -0.00287 -0.02509 1.86907 A17 1.91184 -0.00281 -0.00031 0.00072 0.00041 1.91225 A18 1.90277 -0.00156 0.00916 0.00136 0.01051 1.91329 A19 2.08892 0.02162 0.08597 0.00003 0.08600 2.17492 A20 2.04532 -0.00740 -0.01903 0.00025 -0.01878 2.02653 A21 2.14895 -0.01422 -0.06694 -0.00028 -0.06721 2.08173 A22 2.08807 0.00824 0.03629 0.00018 0.03630 2.12437 A23 2.11809 -0.00078 0.01156 0.00106 0.01246 2.13055 A24 2.07526 -0.00724 -0.04613 -0.00077 -0.04706 2.02821 D1 3.10473 0.00196 0.03748 0.00230 0.03978 -3.13867 D2 0.02766 -0.00166 -0.03118 -0.00635 -0.03752 -0.00986 D3 -0.03461 0.00167 0.03609 0.00310 0.03918 0.00457 D4 -3.11167 -0.00195 -0.03257 -0.00555 -0.03812 3.13339 D5 3.08076 -0.00045 0.03502 -0.03612 -0.00110 3.07966 D6 0.97077 -0.00104 0.02738 -0.03782 -0.01045 0.96031 D7 -1.09954 0.00144 0.04909 -0.03556 0.01353 -1.08601 D8 -0.05871 -0.00072 0.03374 -0.03536 -0.00162 -0.06033 D9 -2.16870 -0.00131 0.02610 -0.03706 -0.01097 -2.17967 D10 2.04417 0.00118 0.04780 -0.03480 0.01301 2.05719 D11 -1.03207 0.00112 0.01275 0.00101 0.01376 -1.01830 D12 1.03644 -0.00165 -0.01786 -0.00220 -0.02006 1.01638 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07308 0.00277 0.03061 0.00322 0.03382 1.10690 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03644 0.00165 0.01786 0.00220 0.02006 -1.01638 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07308 -0.00277 -0.03061 -0.00322 -0.03382 -1.10690 D19 1.03207 -0.00112 -0.01275 -0.00101 -0.01376 1.01830 D20 -3.08076 0.00045 -0.03502 0.03612 0.00110 -3.07966 D21 0.05871 0.00072 -0.03374 0.03536 0.00162 0.06033 D22 1.09954 -0.00144 -0.04909 0.03556 -0.01353 1.08601 D23 -2.04417 -0.00118 -0.04780 0.03480 -0.01301 -2.05719 D24 -0.97077 0.00104 -0.02738 0.03782 0.01045 -0.96031 D25 2.16870 0.00131 -0.02610 0.03706 0.01097 2.17967 D26 3.11167 0.00195 0.03257 0.00555 0.03812 -3.13339 D27 0.03461 -0.00167 -0.03609 -0.00310 -0.03918 -0.00457 D28 -0.02766 0.00166 0.03118 0.00635 0.03752 0.00986 D29 -3.10473 -0.00196 -0.03748 -0.00230 -0.03978 3.13867 Item Value Threshold Converged? Maximum Force 0.028011 0.000450 NO RMS Force 0.008392 0.000300 NO Maximum Displacement 0.245318 0.001800 NO RMS Displacement 0.074545 0.001200 NO Predicted change in Energy=-1.816102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039597 3.758317 -0.023309 2 6 0 0.274806 3.786196 0.013986 3 1 0 -1.585200 4.686055 -0.057093 4 1 0 0.864384 2.887275 0.045811 5 1 0 0.819929 4.710206 0.002674 6 6 0 -1.875856 2.490932 -0.020619 7 6 0 -3.388966 2.785428 0.017836 8 1 0 -1.611701 1.881512 0.838550 9 1 0 -1.652242 1.905791 -0.907832 10 1 0 -3.612580 3.370569 0.905049 11 1 0 -3.653120 3.394848 -0.841334 12 6 0 -4.225225 1.518043 0.020525 13 6 0 -5.539628 1.490164 -0.016770 14 1 0 -3.679622 0.590305 0.054309 15 1 0 -6.084751 0.566154 -0.005458 16 1 0 -6.129206 2.389085 -0.048594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315228 0.000000 3 H 1.076811 2.067467 0.000000 4 H 2.094907 1.075488 3.040832 0.000000 5 H 2.089164 1.072884 2.405993 1.823983 0.000000 6 C 1.518420 2.510827 2.214583 2.769551 3.491844 7 C 2.543175 3.797997 2.621368 4.254661 4.628153 8 H 2.143012 2.804753 2.944205 2.787650 3.822699 9 H 2.142328 2.845907 2.908285 2.864638 3.847778 10 H 2.762686 4.009801 2.601247 4.584219 4.717631 11 H 2.762567 4.038977 2.560965 4.631684 4.738216 12 C 3.894736 5.039329 4.124567 5.270631 5.970243 13 C 5.039329 6.251428 5.084570 6.554937 7.128325 14 H 4.124567 5.084570 4.601541 5.091574 6.101001 15 H 5.970243 7.128325 6.101001 7.326711 8.052815 16 H 5.270631 6.554937 5.091574 7.011947 7.326711 6 7 8 9 10 6 C 0.000000 7 C 1.541982 0.000000 8 H 1.085976 2.156225 0.000000 9 H 1.086066 2.155652 1.747022 0.000000 10 H 2.155652 1.086066 2.495041 3.045495 0.000000 11 H 2.156225 1.085976 3.046242 2.495041 1.747022 12 C 2.543175 1.518420 2.762567 2.762686 2.142328 13 C 3.797997 2.510827 4.038977 4.009801 2.845907 14 H 2.621368 2.214583 2.560965 2.601247 2.908285 15 H 4.628153 3.491844 4.738216 4.717631 3.847778 16 H 4.254661 2.769551 4.631684 4.584219 2.864638 11 12 13 14 15 11 H 0.000000 12 C 2.143012 0.000000 13 C 2.804753 1.315228 0.000000 14 H 2.944205 1.076811 2.067467 0.000000 15 H 3.822699 2.089164 1.072884 2.405993 0.000000 16 H 2.787650 2.094907 1.075488 3.040832 1.823983 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592814 1.120137 -0.021917 2 6 0 2.907217 1.148016 0.015378 3 1 0 1.047211 2.047875 -0.055701 4 1 0 3.496795 0.249095 0.047203 5 1 0 3.452340 2.072026 0.004066 6 6 0 0.756555 -0.147248 -0.019228 7 6 0 -0.756555 0.147248 0.019228 8 1 0 1.020709 -0.756668 0.839942 9 1 0 0.980169 -0.732389 -0.906441 10 1 0 -0.980169 0.732389 0.906441 11 1 0 -1.020709 0.756668 -0.839942 12 6 0 -1.592814 -1.120137 0.021917 13 6 0 -2.907217 -1.148016 -0.015378 14 1 0 -1.047211 -2.047875 0.055701 15 1 0 -3.452340 -2.072026 -0.004066 16 1 0 -3.496795 -0.249095 -0.047203 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1012784 1.2749301 1.2203571 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1880449670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685432705 A.U. after 10 cycles Convg = 0.6612D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576747 0.000403202 0.000620801 2 6 0.001191658 -0.000204630 -0.000944970 3 1 0.000012261 -0.000270664 -0.000321744 4 1 -0.000237464 0.000120095 0.000386904 5 1 0.000151118 0.000271109 0.000365850 6 6 -0.000041894 -0.000824204 -0.000066719 7 6 0.000041894 0.000824204 0.000066719 8 1 0.000053675 0.000295986 0.000079824 9 1 -0.000187585 0.000311863 -0.000322393 10 1 0.000187585 -0.000311863 0.000322393 11 1 -0.000053675 -0.000295986 -0.000079824 12 6 0.000576747 -0.000403202 -0.000620801 13 6 -0.001191658 0.000204630 0.000944970 14 1 -0.000012261 0.000270664 0.000321744 15 1 -0.000151118 -0.000271109 -0.000365850 16 1 0.000237464 -0.000120095 -0.000386904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191658 RMS 0.000451012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001103124 RMS 0.000286777 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 10 DE= -3.08D-05 DEPred=-1.82D-04 R= 1.70D-01 Trust test= 1.70D-01 RLast= 1.28D-01 DXMaxT set to 1.26D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.01337 0.00002 0.00237 0.00237 0.01249 Eigenvalues --- 0.02106 0.02681 0.02682 0.02739 0.03958 Eigenvalues --- 0.03989 0.05316 0.05345 0.08916 0.09164 Eigenvalues --- 0.12498 0.12750 0.13532 0.14468 0.16000 Eigenvalues --- 0.16000 0.16000 0.16407 0.20175 0.21954 Eigenvalues --- 0.22000 0.23710 0.27943 0.28519 0.34097 Eigenvalues --- 0.36681 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37344 0.39453 Eigenvalues --- 0.53930 0.671891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34440624D-02 EMin=-1.33657270D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction. Step.Grad= -3.23D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01585248 RMS(Int)= 0.00036441 Iteration 2 RMS(Cart)= 0.00030774 RMS(Int)= 0.00022218 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022218 ClnCor: largest displacement from symmetrization is 6.79D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48542 0.00110 0.00000 0.00228 0.00228 2.48770 R2 2.03488 -0.00023 0.00000 -0.00013 -0.00013 2.03474 R3 2.86940 0.00056 0.00000 -0.00209 -0.00209 2.86730 R4 2.03238 -0.00022 0.00000 -0.00015 -0.00015 2.03223 R5 2.02746 0.00031 0.00000 0.00055 0.00055 2.02801 R6 2.91392 0.00034 0.00000 -0.00159 -0.00159 2.91233 R7 2.05220 -0.00009 0.00000 0.00013 0.00013 2.05233 R8 2.05237 0.00006 0.00000 0.00056 0.00056 2.05293 R9 2.05237 0.00006 0.00000 0.00056 0.00056 2.05293 R10 2.05220 -0.00009 0.00000 0.00013 0.00013 2.05233 R11 2.86940 0.00056 0.00000 -0.00209 -0.00209 2.86730 R12 2.48542 0.00110 0.00000 0.00228 0.00228 2.48770 R13 2.03488 -0.00023 0.00000 -0.00013 -0.00013 2.03474 R14 2.02746 0.00031 0.00000 0.00055 0.00055 2.02801 R15 2.03238 -0.00022 0.00000 -0.00015 -0.00015 2.03223 A1 2.08173 0.00004 0.00000 -0.00381 -0.00384 2.07789 A2 2.17492 0.00019 0.00000 0.00423 0.00420 2.17912 A3 2.02653 -0.00023 0.00000 -0.00040 -0.00043 2.02611 A4 2.13055 -0.00017 0.00000 0.00239 0.00164 2.13218 A5 2.12437 0.00010 0.00000 0.00217 0.00142 2.12579 A6 2.02821 0.00008 0.00000 -0.00378 -0.00453 2.02367 A7 1.96174 0.00029 0.00000 0.00286 0.00286 1.96460 A8 1.91329 -0.00020 0.00000 0.00140 0.00140 1.91468 A9 1.91225 -0.00012 0.00000 0.00279 0.00279 1.91504 A10 1.90301 -0.00009 0.00000 -0.00082 -0.00083 1.90218 A11 1.90213 -0.00014 0.00000 -0.00205 -0.00206 1.90008 A12 1.86907 0.00025 0.00000 -0.00458 -0.00458 1.86448 A13 1.90213 -0.00014 0.00000 -0.00205 -0.00206 1.90008 A14 1.90301 -0.00009 0.00000 -0.00082 -0.00083 1.90218 A15 1.96174 0.00029 0.00000 0.00286 0.00286 1.96460 A16 1.86907 0.00025 0.00000 -0.00458 -0.00458 1.86448 A17 1.91225 -0.00012 0.00000 0.00279 0.00279 1.91504 A18 1.91329 -0.00020 0.00000 0.00140 0.00140 1.91468 A19 2.17492 0.00019 0.00000 0.00423 0.00420 2.17912 A20 2.02653 -0.00023 0.00000 -0.00040 -0.00043 2.02611 A21 2.08173 0.00004 0.00000 -0.00381 -0.00384 2.07789 A22 2.12437 0.00010 0.00000 0.00217 0.00142 2.12579 A23 2.13055 -0.00017 0.00000 0.00239 0.00164 2.13218 A24 2.02821 0.00008 0.00000 -0.00378 -0.00453 2.02367 D1 -3.13867 -0.00030 0.00000 -0.02932 -0.02931 3.11520 D2 -0.00986 0.00036 0.00000 0.04550 0.04547 0.03562 D3 0.00457 -0.00038 0.00000 -0.04357 -0.04354 -0.03897 D4 3.13339 0.00028 0.00000 0.03125 0.03124 -3.11855 D5 3.07966 -0.00010 0.00000 -0.00954 -0.00953 3.07013 D6 0.96031 -0.00004 0.00000 -0.01139 -0.01138 0.94893 D7 -1.08601 -0.00017 0.00000 -0.00829 -0.00828 -1.09429 D8 -0.06033 -0.00017 0.00000 -0.02338 -0.02338 -0.08371 D9 -2.17967 -0.00012 0.00000 -0.02523 -0.02524 -2.20491 D10 2.05719 -0.00024 0.00000 -0.02213 -0.02213 2.03506 D11 -1.01830 -0.00006 0.00000 0.00399 0.00399 -1.01432 D12 1.01638 0.00012 0.00000 -0.00309 -0.00309 1.01330 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10690 -0.00018 0.00000 0.00708 0.00707 1.11398 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01638 -0.00012 0.00000 0.00309 0.00309 -1.01330 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10690 0.00018 0.00000 -0.00708 -0.00707 -1.11398 D19 1.01830 0.00006 0.00000 -0.00399 -0.00399 1.01432 D20 -3.07966 0.00010 0.00000 0.00954 0.00953 -3.07013 D21 0.06033 0.00017 0.00000 0.02338 0.02338 0.08371 D22 1.08601 0.00017 0.00000 0.00829 0.00828 1.09429 D23 -2.05719 0.00024 0.00000 0.02213 0.02213 -2.03506 D24 -0.96031 0.00004 0.00000 0.01139 0.01138 -0.94893 D25 2.17967 0.00012 0.00000 0.02523 0.02524 2.20491 D26 -3.13339 -0.00028 0.00000 -0.03125 -0.03124 3.11855 D27 -0.00457 0.00038 0.00000 0.04357 0.04354 0.03897 D28 0.00986 -0.00036 0.00000 -0.04550 -0.04547 -0.03562 D29 3.13867 0.00030 0.00000 0.02932 0.02931 -3.11520 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.044414 0.001800 NO RMS Displacement 0.015831 0.001200 NO Predicted change in Energy=-2.351606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038169 3.756506 -0.033145 2 6 0 0.277475 3.787202 0.000482 3 1 0 -1.581908 4.684798 -0.077746 4 1 0 0.869450 2.892030 0.069314 5 1 0 0.821302 4.712233 0.017123 6 6 0 -1.876407 2.491760 -0.029619 7 6 0 -3.388415 2.784600 0.026836 8 1 0 -1.604058 1.874349 0.821337 9 1 0 -1.664525 1.908993 -0.921623 10 1 0 -3.600297 3.367367 0.918840 11 1 0 -3.660764 3.402011 -0.824121 12 6 0 -4.226653 1.519854 0.030362 13 6 0 -5.542297 1.489158 -0.003266 14 1 0 -3.682914 0.591562 0.074963 15 1 0 -6.086124 0.564127 -0.019907 16 1 0 -6.134272 2.384330 -0.072097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316432 0.000000 3 H 1.076740 2.066181 0.000000 4 H 2.096862 1.075409 3.040527 0.000000 5 H 2.091309 1.073176 2.405238 1.821587 0.000000 6 C 1.517312 2.513619 2.213247 2.776641 3.494326 7 C 2.543984 3.800613 2.623959 4.259433 4.630073 8 H 2.143101 2.805882 2.950842 2.778391 3.818732 9 H 2.143599 2.854700 2.902421 2.892983 3.862477 10 H 2.760834 4.007089 2.608200 4.574525 4.708747 11 H 2.762121 4.042038 2.554263 4.645551 4.744817 12 C 3.895262 5.042710 4.125922 5.277750 5.972713 13 C 5.042710 6.257057 5.089435 6.563827 7.133303 14 H 4.125922 5.089435 4.603492 5.100609 6.105017 15 H 5.972713 7.133303 6.105017 7.335333 8.057337 16 H 5.277750 6.563827 5.100609 7.023524 7.335333 6 7 8 9 10 6 C 0.000000 7 C 1.541140 0.000000 8 H 1.086046 2.154929 0.000000 9 H 1.086362 2.153615 1.744353 0.000000 10 H 2.153615 1.086362 2.494710 3.043250 0.000000 11 H 2.154929 1.086046 3.044884 2.494710 1.744353 12 C 2.543984 1.517312 2.762121 2.760834 2.143599 13 C 3.800613 2.513619 4.042038 4.007089 2.854700 14 H 2.623959 2.213247 2.554263 2.608200 2.902421 15 H 4.630073 3.494326 4.744817 4.708747 3.862477 16 H 4.259433 2.776641 4.645551 4.574525 2.892983 11 12 13 14 15 11 H 0.000000 12 C 2.143101 0.000000 13 C 2.805882 1.316432 0.000000 14 H 2.950842 1.076740 2.066181 0.000000 15 H 3.818732 2.091309 1.073176 2.405238 0.000000 16 H 2.778391 2.096862 1.075409 3.040527 1.821587 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594242 1.118326 -0.031753 2 6 0 2.909886 1.149022 0.001874 3 1 0 1.050503 2.046618 -0.076354 4 1 0 3.501861 0.253850 0.070706 5 1 0 3.453713 2.074053 0.018515 6 6 0 0.756004 -0.146420 -0.028227 7 6 0 -0.756004 0.146420 0.028227 8 1 0 1.028353 -0.763831 0.822729 9 1 0 0.967886 -0.729187 -0.920232 10 1 0 -0.967886 0.729187 0.920232 11 1 0 -1.028353 0.763831 -0.822729 12 6 0 -1.594242 -1.118326 0.031753 13 6 0 -2.909886 -1.149022 -0.001874 14 1 0 -1.050503 -2.046618 0.076354 15 1 0 -3.453713 -2.074053 -0.018515 16 1 0 -3.501861 -0.253850 -0.070706 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1517561 1.2729342 1.2187921 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1217725601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685255406 A.U. after 10 cycles Convg = 0.6807D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971081 0.001341155 -0.001936120 2 6 -0.000027379 -0.000496193 0.005571590 3 1 -0.000242816 -0.000235948 -0.000093762 4 1 -0.000405016 -0.000275534 -0.001737470 5 1 -0.000266870 0.000304309 -0.001911100 6 6 0.000353252 -0.002829297 -0.000194120 7 6 -0.000353252 0.002829297 0.000194120 8 1 0.000187080 0.000529695 0.000321870 9 1 0.000034001 0.000768254 -0.000475564 10 1 -0.000034001 -0.000768254 0.000475564 11 1 -0.000187080 -0.000529695 -0.000321870 12 6 -0.000971081 -0.001341155 0.001936120 13 6 0.000027379 0.000496193 -0.005571590 14 1 0.000242816 0.000235948 0.000093762 15 1 0.000266870 -0.000304309 0.001911100 16 1 0.000405016 0.000275534 0.001737470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005571590 RMS 0.001505300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001670199 RMS 0.000629936 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 10 11 DE= 1.77D-04 DEPred=-2.35D-04 R=-7.54D-01 Trust test=-7.54D-01 RLast= 1.26D-01 DXMaxT set to 6.31D-02 Eigenvalues --- 0.00000 0.00237 0.00237 0.01247 0.01923 Eigenvalues --- 0.02681 0.02692 0.02726 0.03932 0.03950 Eigenvalues --- 0.05143 0.05312 0.06544 0.09098 0.09191 Eigenvalues --- 0.12347 0.12773 0.13181 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16606 0.20539 0.21947 Eigenvalues --- 0.22000 0.23870 0.27927 0.28519 0.34274 Eigenvalues --- 0.36960 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37335 0.42698 Eigenvalues --- 0.53930 0.678331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 4.55D-06 Eigenvector: D9 D25 D6 D24 D21 1 0.30552 -0.30552 0.29333 -0.29333 -0.29041 D8 D10 D23 D20 D5 1 0.29041 0.28329 -0.28329 -0.27822 0.27822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.20756626D-04. DIIS coeffs: 0.18021 0.81979 Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.00953717 RMS(Int)= 0.00003382 Iteration 2 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 2.45D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48770 -0.00066 -0.00003 -0.00033 -0.00036 2.48734 R2 2.03474 -0.00008 0.00000 0.00036 0.00036 2.03511 R3 2.86730 0.00055 0.00003 -0.00110 -0.00108 2.86623 R4 2.03223 -0.00010 0.00000 0.00031 0.00031 2.03254 R5 2.02801 0.00010 -0.00001 -0.00019 -0.00020 2.02781 R6 2.91233 0.00078 0.00002 -0.00098 -0.00096 2.91137 R7 2.05233 0.00000 0.00000 0.00026 0.00026 2.05259 R8 2.05293 -0.00002 -0.00001 0.00036 0.00036 2.05328 R9 2.05293 -0.00002 -0.00001 0.00036 0.00036 2.05328 R10 2.05233 0.00000 0.00000 0.00026 0.00026 2.05259 R11 2.86730 0.00055 0.00003 -0.00110 -0.00108 2.86623 R12 2.48770 -0.00066 -0.00003 -0.00033 -0.00036 2.48734 R13 2.03474 -0.00008 0.00000 0.00036 0.00036 2.03511 R14 2.02801 0.00010 -0.00001 -0.00019 -0.00020 2.02781 R15 2.03223 -0.00010 0.00000 0.00031 0.00031 2.03254 A1 2.07789 0.00068 0.00005 0.00013 0.00018 2.07807 A2 2.17912 -0.00067 -0.00005 0.00041 0.00036 2.17948 A3 2.02611 0.00000 0.00001 -0.00054 -0.00054 2.02557 A4 2.13218 -0.00030 -0.00002 0.00080 0.00079 2.13297 A5 2.12579 -0.00020 -0.00002 0.00041 0.00040 2.12619 A6 2.02367 0.00066 0.00006 -0.00123 -0.00116 2.02251 A7 1.96460 -0.00034 -0.00004 0.00017 0.00014 1.96474 A8 1.91468 -0.00013 -0.00002 0.00080 0.00079 1.91547 A9 1.91504 -0.00025 -0.00004 0.00079 0.00075 1.91579 A10 1.90218 0.00013 0.00001 0.00020 0.00021 1.90239 A11 1.90008 0.00029 0.00003 -0.00018 -0.00016 1.89992 A12 1.86448 0.00034 0.00006 -0.00190 -0.00185 1.86264 A13 1.90008 0.00029 0.00003 -0.00018 -0.00016 1.89992 A14 1.90218 0.00013 0.00001 0.00020 0.00021 1.90239 A15 1.96460 -0.00034 -0.00004 0.00017 0.00014 1.96474 A16 1.86448 0.00034 0.00006 -0.00190 -0.00185 1.86264 A17 1.91504 -0.00025 -0.00004 0.00079 0.00075 1.91579 A18 1.91468 -0.00013 -0.00002 0.00080 0.00079 1.91547 A19 2.17912 -0.00067 -0.00005 0.00041 0.00036 2.17948 A20 2.02611 0.00000 0.00001 -0.00054 -0.00054 2.02557 A21 2.07789 0.00068 0.00005 0.00013 0.00018 2.07807 A22 2.12579 -0.00020 -0.00002 0.00041 0.00040 2.12619 A23 2.13218 -0.00030 -0.00002 0.00080 0.00079 2.13297 A24 2.02367 0.00066 0.00006 -0.00123 -0.00116 2.02251 D1 3.11520 0.00143 0.00038 -0.00043 -0.00005 3.11516 D2 0.03562 -0.00167 -0.00059 0.00005 -0.00054 0.03508 D3 -0.03897 0.00152 0.00056 -0.00124 -0.00067 -0.03964 D4 -3.11855 -0.00158 -0.00040 -0.00077 -0.00117 -3.11972 D5 3.07013 -0.00027 0.00012 -0.01776 -0.01764 3.05249 D6 0.94893 -0.00011 0.00015 -0.01870 -0.01856 0.93037 D7 -1.09429 -0.00031 0.00011 -0.01733 -0.01722 -1.11151 D8 -0.08371 -0.00018 0.00030 -0.01855 -0.01825 -0.10196 D9 -2.20491 -0.00002 0.00033 -0.01949 -0.01916 -2.22407 D10 2.03506 -0.00022 0.00029 -0.01811 -0.01783 2.01723 D11 -1.01432 -0.00034 -0.00005 0.00098 0.00093 -1.01339 D12 1.01330 0.00030 0.00004 -0.00128 -0.00124 1.01206 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11398 -0.00064 -0.00009 0.00226 0.00217 1.11615 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01330 -0.00030 -0.00004 0.00128 0.00124 -1.01206 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.11398 0.00064 0.00009 -0.00226 -0.00217 -1.11615 D19 1.01432 0.00034 0.00005 -0.00098 -0.00093 1.01339 D20 -3.07013 0.00027 -0.00012 0.01776 0.01764 -3.05249 D21 0.08371 0.00018 -0.00030 0.01855 0.01825 0.10196 D22 1.09429 0.00031 -0.00011 0.01733 0.01722 1.11151 D23 -2.03506 0.00022 -0.00029 0.01811 0.01783 -2.01723 D24 -0.94893 0.00011 -0.00015 0.01870 0.01856 -0.93037 D25 2.20491 0.00002 -0.00033 0.01949 0.01916 2.22407 D26 3.11855 0.00158 0.00040 0.00077 0.00117 3.11972 D27 0.03897 -0.00152 -0.00056 0.00124 0.00067 0.03964 D28 -0.03562 0.00167 0.00059 -0.00005 0.00054 -0.03508 D29 -3.11520 -0.00143 -0.00038 0.00043 0.00005 -3.11516 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.028358 0.001800 NO RMS Displacement 0.009539 0.001200 NO Predicted change in Energy=-3.254603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038672 3.755936 -0.039108 2 6 0 0.276492 3.786982 0.004140 3 1 0 -1.582412 4.683973 -0.092752 4 1 0 0.868818 2.892604 0.082232 5 1 0 0.820430 4.711850 0.019376 6 6 0 -1.876903 2.491869 -0.035832 7 6 0 -3.387919 2.784491 0.033049 8 1 0 -1.598452 1.869042 0.809361 9 1 0 -1.671854 1.912656 -0.931968 10 1 0 -3.592968 3.363704 0.929185 11 1 0 -3.666370 3.407318 -0.812144 12 6 0 -4.226150 1.520424 0.036325 13 6 0 -5.541314 1.489378 -0.006923 14 1 0 -3.682410 0.592387 0.089969 15 1 0 -6.085252 0.564510 -0.022159 16 1 0 -6.133640 2.383756 -0.085015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316241 0.000000 3 H 1.076932 2.066278 0.000000 4 H 2.097280 1.075574 3.041077 0.000000 5 H 2.091280 1.073071 2.405618 1.820974 0.000000 6 C 1.516742 2.513171 2.212529 2.777321 3.493847 7 C 2.543201 3.799175 2.623683 4.258393 4.628726 8 H 2.143273 2.800409 2.955994 2.768359 3.815314 9 H 2.143782 2.861022 2.896978 2.905841 3.866784 10 H 2.759685 4.000949 2.613389 4.565829 4.703544 11 H 2.761144 4.044333 2.547598 4.651104 4.746010 12 C 3.893998 5.041042 4.124810 5.276711 5.971051 13 C 5.041042 6.255076 5.087801 6.562529 7.131396 14 H 4.124810 5.087801 4.602658 5.099484 6.103321 15 H 5.971051 7.131396 6.103321 7.334167 8.055470 16 H 5.276711 6.562529 5.099484 7.022913 7.334167 6 7 8 9 10 6 C 0.000000 7 C 1.540630 0.000000 8 H 1.086185 2.154739 0.000000 9 H 1.086550 2.153191 1.743421 0.000000 10 H 2.153191 1.086550 2.495289 3.043042 0.000000 11 H 2.154739 1.086185 3.044972 2.495289 1.743421 12 C 2.543201 1.516742 2.761144 2.759685 2.143782 13 C 3.799175 2.513171 4.044333 4.000949 2.861022 14 H 2.623683 2.212529 2.547598 2.613389 2.896978 15 H 4.628726 3.493847 4.746010 4.703544 3.866784 16 H 4.258393 2.777321 4.651104 4.565829 2.905841 11 12 13 14 15 11 H 0.000000 12 C 2.143273 0.000000 13 C 2.800409 1.316241 0.000000 14 H 2.955994 1.076932 2.066278 0.000000 15 H 3.815314 2.091280 1.073071 2.405618 0.000000 16 H 2.768359 2.097280 1.075574 3.041077 1.820974 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593739 1.117756 -0.037716 2 6 0 2.908903 1.148802 0.005531 3 1 0 1.049999 2.045793 -0.091361 4 1 0 3.501229 0.254424 0.083623 5 1 0 3.452841 2.073670 0.020768 6 6 0 0.755508 -0.146311 -0.034440 7 6 0 -0.755508 0.146311 0.034440 8 1 0 1.033959 -0.769138 0.810752 9 1 0 0.960557 -0.725524 -0.930576 10 1 0 -0.960557 0.725524 0.930576 11 1 0 -1.033959 0.769138 -0.810752 12 6 0 -1.593739 -1.117756 0.037716 13 6 0 -2.908903 -1.148802 -0.005531 14 1 0 -1.049999 -2.045793 0.091361 15 1 0 -3.452841 -2.073670 -0.020768 16 1 0 -3.501229 -0.254424 -0.083623 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1402892 1.2736638 1.2195787 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1592488482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685290866 A.U. after 9 cycles Convg = 0.7981D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805007 0.001533189 -0.001938890 2 6 0.000342542 -0.000567477 0.005597973 3 1 -0.000126637 -0.000324965 -0.000145678 4 1 -0.000565903 -0.000256015 -0.001721670 5 1 -0.000281443 0.000420442 -0.001909768 6 6 0.000506282 -0.003394776 -0.000230089 7 6 -0.000506282 0.003394776 0.000230089 8 1 0.000200413 0.000687362 0.000336343 9 1 -0.000002844 0.000965749 -0.000536282 10 1 0.000002844 -0.000965749 0.000536282 11 1 -0.000200413 -0.000687362 -0.000336343 12 6 -0.000805007 -0.001533189 0.001938890 13 6 -0.000342542 0.000567477 -0.005597973 14 1 0.000126637 0.000324965 0.000145678 15 1 0.000281443 -0.000420442 0.001909768 16 1 0.000565903 0.000256015 0.001721670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597973 RMS 0.001575998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001660519 RMS 0.000650879 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 10 11 12 DE= -3.55D-05 DEPred=-3.25D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 6.31D-02 DXNew= 1.0607D-01 1.8920D-01 Trust test= 1.09D+00 RLast= 6.31D-02 DXMaxT set to 1.06D-01 Eigenvalues --- -0.01470 0.00008 0.00237 0.00237 0.01247 Eigenvalues --- 0.02484 0.02681 0.02692 0.03205 0.03926 Eigenvalues --- 0.03962 0.05310 0.05319 0.08909 0.09194 Eigenvalues --- 0.09443 0.12152 0.12777 0.13084 0.15999 Eigenvalues --- 0.16000 0.16000 0.16252 0.18461 0.21943 Eigenvalues --- 0.22000 0.23605 0.27591 0.28519 0.31382 Eigenvalues --- 0.35560 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37305 0.38329 Eigenvalues --- 0.53930 0.621831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 2 is 8.21D-05 Eigenvector: D24 D6 D5 D20 D22 1 -0.33211 0.33211 0.32460 -0.32460 -0.32262 D7 D25 D9 D28 D2 1 0.32262 -0.19346 0.19346 -0.18641 0.18641 Use linear search instead of GDIIS. RFO step: Lambda=-1.47775467D-02 EMin=-1.47011067D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.65D-01 in eigenvector direction. Step.Grad= -2.78D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01674408 RMS(Int)= 0.00021191 Iteration 2 RMS(Cart)= 0.00021002 RMS(Int)= 0.00007227 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007227 ClnCor: largest displacement from symmetrization is 4.53D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48734 -0.00045 0.00000 -0.00878 -0.00878 2.47856 R2 2.03511 -0.00021 0.00000 0.00443 0.00443 2.03954 R3 2.86623 0.00077 0.00000 -0.01647 -0.01647 2.84975 R4 2.03254 -0.00022 0.00000 0.00317 0.00317 2.03571 R5 2.02781 0.00019 0.00000 0.00054 0.00054 2.02835 R6 2.91137 0.00106 0.00000 -0.00772 -0.00772 2.90365 R7 2.05259 -0.00008 0.00000 0.00575 0.00575 2.05834 R8 2.05328 -0.00007 0.00000 0.00584 0.00584 2.05913 R9 2.05328 -0.00007 0.00000 0.00584 0.00584 2.05913 R10 2.05259 -0.00008 0.00000 0.00575 0.00575 2.05834 R11 2.86623 0.00077 0.00000 -0.01647 -0.01647 2.84975 R12 2.48734 -0.00045 0.00000 -0.00878 -0.00878 2.47856 R13 2.03511 -0.00021 0.00000 0.00443 0.00443 2.03954 R14 2.02781 0.00019 0.00000 0.00054 0.00054 2.02835 R15 2.03254 -0.00022 0.00000 0.00317 0.00317 2.03571 A1 2.07807 0.00063 0.00000 0.00207 0.00199 2.08005 A2 2.17948 -0.00068 0.00000 0.01256 0.01248 2.19195 A3 2.02557 0.00006 0.00000 -0.01436 -0.01445 2.01112 A4 2.13297 -0.00042 0.00000 0.01393 0.01372 2.14669 A5 2.12619 -0.00024 0.00000 0.00349 0.00328 2.12948 A6 2.02251 0.00080 0.00000 -0.01548 -0.01569 2.00682 A7 1.96474 -0.00026 0.00000 -0.00444 -0.00443 1.96030 A8 1.91547 -0.00020 0.00000 0.00330 0.00330 1.91877 A9 1.91579 -0.00033 0.00000 0.00459 0.00459 1.92038 A10 1.90239 0.00010 0.00000 0.00114 0.00115 1.90354 A11 1.89992 0.00028 0.00000 0.00048 0.00049 1.90040 A12 1.86264 0.00044 0.00000 -0.00518 -0.00518 1.85746 A13 1.89992 0.00028 0.00000 0.00048 0.00049 1.90040 A14 1.90239 0.00010 0.00000 0.00114 0.00115 1.90354 A15 1.96474 -0.00026 0.00000 -0.00444 -0.00443 1.96030 A16 1.86264 0.00044 0.00000 -0.00518 -0.00518 1.85746 A17 1.91579 -0.00033 0.00000 0.00459 0.00459 1.92038 A18 1.91547 -0.00020 0.00000 0.00330 0.00330 1.91877 A19 2.17948 -0.00068 0.00000 0.01256 0.01248 2.19195 A20 2.02557 0.00006 0.00000 -0.01436 -0.01445 2.01112 A21 2.07807 0.00063 0.00000 0.00207 0.00199 2.08005 A22 2.12619 -0.00024 0.00000 0.00349 0.00328 2.12948 A23 2.13297 -0.00042 0.00000 0.01393 0.01372 2.14669 A24 2.02251 0.00080 0.00000 -0.01548 -0.01569 2.00682 D1 3.11516 0.00141 0.00000 0.00393 0.00388 3.11903 D2 0.03508 -0.00166 0.00000 -0.03495 -0.03502 0.00006 D3 -0.03964 0.00150 0.00000 0.02904 0.02910 -0.01054 D4 -3.11972 -0.00157 0.00000 -0.00985 -0.00979 -3.12951 D5 3.05249 -0.00032 0.00000 0.00143 0.00147 3.05396 D6 0.93037 -0.00014 0.00000 0.00064 0.00068 0.93105 D7 -1.11151 -0.00036 0.00000 0.00229 0.00233 -1.10918 D8 -0.10196 -0.00022 0.00000 0.02597 0.02593 -0.07603 D9 -2.22407 -0.00004 0.00000 0.02517 0.02513 -2.19894 D10 2.01723 -0.00027 0.00000 0.02683 0.02678 2.04402 D11 -1.01339 -0.00039 0.00000 0.00323 0.00323 -1.01016 D12 1.01206 0.00035 0.00000 -0.00205 -0.00205 1.01001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11615 -0.00074 0.00000 0.00528 0.00528 1.12142 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01206 -0.00035 0.00000 0.00205 0.00205 -1.01001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11615 0.00074 0.00000 -0.00528 -0.00528 -1.12142 D19 1.01339 0.00039 0.00000 -0.00323 -0.00323 1.01016 D20 -3.05249 0.00032 0.00000 -0.00143 -0.00147 -3.05396 D21 0.10196 0.00022 0.00000 -0.02597 -0.02593 0.07603 D22 1.11151 0.00036 0.00000 -0.00229 -0.00233 1.10918 D23 -2.01723 0.00027 0.00000 -0.02683 -0.02678 -2.04402 D24 -0.93037 0.00014 0.00000 -0.00064 -0.00068 -0.93105 D25 2.22407 0.00004 0.00000 -0.02517 -0.02513 2.19894 D26 3.11972 0.00157 0.00000 0.00985 0.00979 3.12951 D27 0.03964 -0.00150 0.00000 -0.02904 -0.02910 0.01054 D28 -0.03508 0.00166 0.00000 0.03495 0.03502 -0.00006 D29 -3.11516 -0.00141 0.00000 -0.00393 -0.00388 -3.11903 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.036871 0.001800 NO RMS Displacement 0.016788 0.001200 NO Predicted change in Energy=-1.932033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042182 3.740064 -0.037462 2 6 0 0.267842 3.783100 0.010157 3 1 0 -1.598006 4.664462 -0.074709 4 1 0 0.882063 2.900082 0.069213 5 1 0 0.806866 4.711289 0.013344 6 6 0 -1.879912 2.486148 -0.030990 7 6 0 -3.384910 2.790212 0.028207 8 1 0 -1.609103 1.862926 0.820287 9 1 0 -1.674293 1.895324 -0.923161 10 1 0 -3.590529 3.381036 0.920378 11 1 0 -3.655719 3.413434 -0.823070 12 6 0 -4.222640 1.536296 0.034678 13 6 0 -5.532664 1.493260 -0.012941 14 1 0 -3.666816 0.611898 0.071926 15 1 0 -6.071688 0.565071 -0.016128 16 1 0 -6.146885 2.376278 -0.071996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311595 0.000000 3 H 1.079277 2.065281 0.000000 4 H 2.102300 1.077254 3.047046 0.000000 5 H 2.089219 1.073355 2.406938 1.813627 0.000000 6 C 1.508025 2.509308 2.196914 2.794618 3.488838 7 C 2.528815 3.785333 2.591608 4.268584 4.611045 8 H 2.140275 2.804693 2.941045 2.801020 3.821156 9 H 2.141750 2.864728 2.897208 2.920496 3.868184 10 H 2.745985 3.984618 2.570512 4.578196 4.682880 11 H 2.748535 4.028058 2.521765 4.653081 4.722147 12 C 3.870027 5.021271 4.084861 5.283853 5.947854 13 C 5.021271 6.236166 5.053897 6.567695 7.109573 14 H 4.084861 5.053897 4.552444 5.091964 6.068135 15 H 5.947854 7.109573 6.068135 7.335817 8.031593 16 H 5.283853 6.567695 5.091964 7.049853 7.335817 6 7 8 9 10 6 C 0.000000 7 C 1.536547 0.000000 8 H 1.089227 2.154237 0.000000 9 H 1.089643 2.152240 1.744967 0.000000 10 H 2.152240 1.089643 2.498145 3.045971 0.000000 11 H 2.154237 1.089227 3.048497 2.498145 1.744967 12 C 2.528815 1.508025 2.748535 2.745985 2.141750 13 C 3.785333 2.509308 4.028058 3.984618 2.864728 14 H 2.591608 2.196914 2.521765 2.570512 2.897208 15 H 4.611045 3.488838 4.722147 4.682880 3.868184 16 H 4.268584 2.794618 4.653081 4.578196 2.920496 11 12 13 14 15 11 H 0.000000 12 C 2.140275 0.000000 13 C 2.804693 1.311595 0.000000 14 H 2.941045 1.079277 2.065281 0.000000 15 H 3.821156 2.089219 1.073355 2.406938 0.000000 16 H 2.801020 2.102300 1.077254 3.047046 1.813627 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590229 1.101884 -0.036070 2 6 0 2.900253 1.144920 0.011549 3 1 0 1.034405 2.026282 -0.073318 4 1 0 3.514474 0.261902 0.070604 5 1 0 3.439277 2.073109 0.014736 6 6 0 0.752499 -0.152032 -0.029599 7 6 0 -0.752499 0.152032 0.029599 8 1 0 1.023308 -0.775254 0.821679 9 1 0 0.958118 -0.742856 -0.921769 10 1 0 -0.958118 0.742856 0.921769 11 1 0 -1.023308 0.775254 -0.821679 12 6 0 -1.590229 -1.101884 0.036070 13 6 0 -2.900253 -1.144920 -0.011549 14 1 0 -1.034405 -2.026282 0.073318 15 1 0 -3.439277 -2.073109 -0.014736 16 1 0 -3.514474 -0.261902 -0.070604 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2794390 1.2823199 1.2279128 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7109737068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684999856 A.U. after 10 cycles Convg = 0.7878D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004307229 0.006209466 0.000532976 2 6 0.009001701 -0.000629128 0.002147606 3 1 0.001906626 -0.000844810 -0.000921565 4 1 -0.002751828 -0.000331870 -0.000893416 5 1 -0.001231429 0.000981540 -0.000718470 6 6 0.001831168 -0.009191334 -0.000691950 7 6 -0.001831168 0.009191334 0.000691950 8 1 -0.000444265 0.001907061 -0.000960818 9 1 -0.000374804 0.002164579 0.000861337 10 1 0.000374804 -0.002164579 -0.000861337 11 1 0.000444265 -0.001907061 0.000960818 12 6 0.004307229 -0.006209466 -0.000532976 13 6 -0.009001701 0.000629128 -0.002147606 14 1 -0.001906626 0.000844810 0.000921565 15 1 0.001231429 -0.000981540 0.000718470 16 1 0.002751828 0.000331870 0.000893416 ------------------------------------------------------------------- Cartesian Forces: Max 0.009191334 RMS 0.003283452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005931386 RMS 0.001795885 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 1 2 3 4 5 7 6 9 8 11 12 13 10 DE= 4.33D-04 DEPred=-1.93D-04 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.15D-01 DXMaxT set to 5.30D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00237 0.00237 0.01257 0.02133 Eigenvalues --- 0.02681 0.02683 0.02782 0.03938 0.03955 Eigenvalues --- 0.05260 0.05311 0.06169 0.08964 0.09160 Eigenvalues --- 0.12202 0.12757 0.12987 0.14757 0.15999 Eigenvalues --- 0.16000 0.16000 0.16390 0.20907 0.21925 Eigenvalues --- 0.22000 0.23966 0.27644 0.28519 0.34309 Eigenvalues --- 0.36393 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37328 0.39280 Eigenvalues --- 0.53930 0.751671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.65122464D-04 EMin= 2.92835551D-05 Quartic linear search produced a step of -0.97830. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.01688079 RMS(Int)= 0.00019369 Iteration 2 RMS(Cart)= 0.00023648 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000856 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47856 0.00503 0.00672 0.00071 0.00743 2.48598 R2 2.03954 -0.00167 -0.00456 -0.00011 -0.00467 2.03487 R3 2.84975 0.00593 0.01922 -0.00022 0.01900 2.86875 R4 2.03571 -0.00135 -0.00326 -0.00012 -0.00338 2.03233 R5 2.02835 0.00023 -0.00087 0.00012 -0.00075 2.02760 R6 2.90365 0.00353 0.01005 -0.00010 0.00995 2.91360 R7 2.05834 -0.00195 -0.00601 -0.00008 -0.00609 2.05225 R8 2.05913 -0.00195 -0.00661 0.00012 -0.00649 2.05263 R9 2.05913 -0.00195 -0.00661 0.00012 -0.00649 2.05263 R10 2.05834 -0.00195 -0.00601 -0.00008 -0.00609 2.05225 R11 2.84975 0.00593 0.01922 -0.00022 0.01900 2.86875 R12 2.47856 0.00503 0.00672 0.00071 0.00743 2.48598 R13 2.03954 -0.00167 -0.00456 -0.00011 -0.00467 2.03487 R14 2.02835 0.00023 -0.00087 0.00012 -0.00075 2.02760 R15 2.03571 -0.00135 -0.00326 -0.00012 -0.00338 2.03233 A1 2.08005 -0.00008 0.00164 0.00005 0.00170 2.08175 A2 2.19195 -0.00225 -0.01667 -0.00007 -0.01673 2.17523 A3 2.01112 0.00233 0.01508 0.00000 0.01508 2.02620 A4 2.14669 -0.00225 -0.01579 -0.00011 -0.01587 2.13082 A5 2.12948 -0.00047 -0.00500 0.00002 -0.00495 2.12453 A6 2.00682 0.00275 0.02092 0.00004 0.02099 2.02781 A7 1.96030 0.00151 0.00141 -0.00012 0.00129 1.96159 A8 1.91877 -0.00067 -0.00537 -0.00033 -0.00569 1.91308 A9 1.92038 -0.00093 -0.00796 -0.00018 -0.00814 1.91224 A10 1.90354 -0.00053 -0.00052 0.00010 -0.00042 1.90312 A11 1.90040 -0.00023 0.00169 -0.00022 0.00147 1.90188 A12 1.85746 0.00083 0.01136 0.00079 0.01215 1.86961 A13 1.90040 -0.00023 0.00169 -0.00022 0.00147 1.90188 A14 1.90354 -0.00053 -0.00052 0.00010 -0.00042 1.90312 A15 1.96030 0.00151 0.00141 -0.00012 0.00129 1.96159 A16 1.85746 0.00083 0.01136 0.00079 0.01215 1.86961 A17 1.92038 -0.00093 -0.00796 -0.00018 -0.00814 1.91224 A18 1.91877 -0.00067 -0.00537 -0.00033 -0.00569 1.91308 A19 2.19195 -0.00225 -0.01667 -0.00007 -0.01673 2.17523 A20 2.01112 0.00233 0.01508 0.00000 0.01508 2.02620 A21 2.08005 -0.00008 0.00164 0.00005 0.00170 2.08175 A22 2.12948 -0.00047 -0.00500 0.00002 -0.00495 2.12453 A23 2.14669 -0.00225 -0.01579 -0.00011 -0.01587 2.13082 A24 2.00682 0.00275 0.02092 0.00004 0.02099 2.02781 D1 3.11903 0.00089 0.02493 -0.00311 0.02183 3.14086 D2 0.00006 -0.00031 -0.00970 -0.00032 -0.01002 -0.00996 D3 -0.01054 0.00043 0.01479 -0.00141 0.01338 0.00284 D4 -3.12951 -0.00077 -0.01984 0.00138 -0.01847 3.13520 D5 3.05396 -0.00005 0.02514 -0.01591 0.00922 3.06319 D6 0.93105 0.00008 0.02863 -0.01573 0.01289 0.94394 D7 -1.10918 0.00003 0.02266 -0.01640 0.00626 -1.10291 D8 -0.07603 -0.00048 0.01537 -0.01427 0.00109 -0.07494 D9 -2.19894 -0.00035 0.01885 -0.01410 0.00476 -2.19418 D10 2.04402 -0.00040 0.01289 -0.01476 -0.00187 2.04215 D11 -1.01016 -0.00035 -0.00797 -0.00046 -0.00843 -1.01859 D12 1.01001 0.00022 0.00624 0.00042 0.00666 1.01666 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12142 -0.00057 -0.01421 -0.00088 -0.01509 1.10634 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01001 -0.00022 -0.00624 -0.00042 -0.00666 -1.01666 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12142 0.00057 0.01421 0.00088 0.01509 -1.10634 D19 1.01016 0.00035 0.00797 0.00046 0.00843 1.01859 D20 -3.05396 0.00005 -0.02514 0.01591 -0.00922 -3.06319 D21 0.07603 0.00048 -0.01537 0.01427 -0.00109 0.07494 D22 1.10918 -0.00003 -0.02266 0.01640 -0.00626 1.10291 D23 -2.04402 0.00040 -0.01289 0.01476 0.00187 -2.04215 D24 -0.93105 -0.00008 -0.02863 0.01573 -0.01289 -0.94394 D25 2.19894 0.00035 -0.01885 0.01410 -0.00476 2.19418 D26 3.12951 0.00077 0.01984 -0.00138 0.01847 -3.13520 D27 0.01054 -0.00043 -0.01479 0.00141 -0.01338 -0.00284 D28 -0.00006 0.00031 0.00970 0.00032 0.01002 0.00996 D29 -3.11903 -0.00089 -0.02493 0.00311 -0.02183 -3.14086 Item Value Threshold Converged? Maximum Force 0.005931 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.039310 0.001800 NO RMS Displacement 0.016887 0.001200 NO Predicted change in Energy=-3.269723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039882 3.757777 -0.029733 2 6 0 0.274534 3.786093 0.016299 3 1 0 -1.585472 4.685264 -0.069914 4 1 0 0.864198 2.887662 0.058062 5 1 0 0.819704 4.710172 0.005823 6 6 0 -1.876142 2.490803 -0.026533 7 6 0 -3.388680 2.785557 0.023749 8 1 0 -1.606005 1.877911 0.828334 9 1 0 -1.659136 1.909513 -0.918079 10 1 0 -3.605686 3.366847 0.915296 11 1 0 -3.658817 3.398449 -0.831117 12 6 0 -4.224940 1.518583 0.026949 13 6 0 -5.539356 1.490267 -0.019082 14 1 0 -3.679350 0.591096 0.067130 15 1 0 -6.084526 0.566188 -0.008607 16 1 0 -6.129020 2.388698 -0.060845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315526 0.000000 3 H 1.076808 2.067743 0.000000 4 H 2.095310 1.075465 3.041156 0.000000 5 H 2.089588 1.072960 2.406497 1.823801 0.000000 6 C 1.518079 2.510979 2.214052 2.770219 3.492023 7 C 2.542622 3.797403 2.620920 4.254242 4.627630 8 H 2.142584 2.799461 2.947626 2.777556 3.818676 9 H 2.142128 2.851963 2.903378 2.876950 3.852523 10 H 2.762111 4.005006 2.605788 4.576498 4.713358 11 H 2.762274 4.042231 2.556186 4.637802 4.741122 12 C 3.893816 5.038550 4.123596 5.270168 5.969516 13 C 5.038550 6.250871 5.083679 6.554706 7.127836 14 H 4.123596 5.083679 4.600578 5.090985 6.100167 15 H 5.969516 7.127836 6.100167 7.326558 8.052403 16 H 5.270168 6.554706 5.090985 7.012004 7.326558 6 7 8 9 10 6 C 0.000000 7 C 1.541811 0.000000 8 H 1.086005 2.156179 0.000000 9 H 1.086207 2.155416 1.747507 0.000000 10 H 2.155416 1.086207 2.494638 3.045348 0.000000 11 H 2.156179 1.086005 3.046285 2.494638 1.747507 12 C 2.542622 1.518079 2.762274 2.762111 2.142128 13 C 3.797403 2.510979 4.042231 4.005006 2.851963 14 H 2.620920 2.214052 2.556186 2.605788 2.903378 15 H 4.627630 3.492023 4.741122 4.713358 3.852523 16 H 4.254242 2.770219 4.637802 4.576498 2.876950 11 12 13 14 15 11 H 0.000000 12 C 2.142584 0.000000 13 C 2.799461 1.315526 0.000000 14 H 2.947626 1.076808 2.067743 0.000000 15 H 3.818676 2.089588 1.072960 2.406497 0.000000 16 H 2.777556 2.095310 1.075465 3.041156 1.823801 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592529 1.119597 -0.028341 2 6 0 2.906945 1.147913 0.017691 3 1 0 1.046939 2.047084 -0.068522 4 1 0 3.496609 0.249482 0.059453 5 1 0 3.452115 2.071992 0.007215 6 6 0 0.756269 -0.147377 -0.025141 7 6 0 -0.756269 0.147377 0.025141 8 1 0 1.026406 -0.760269 0.829725 9 1 0 0.973275 -0.728667 -0.916688 10 1 0 -0.973275 0.728667 0.916688 11 1 0 -1.026406 0.760269 -0.829725 12 6 0 -1.592529 -1.119597 0.028341 13 6 0 -2.906945 -1.147913 -0.017691 14 1 0 -1.046939 -2.047084 0.068522 15 1 0 -3.452115 -2.071992 -0.007215 16 1 0 -3.496609 -0.249482 -0.059453 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0916455 1.2751969 1.2207092 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1961038420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685466385 A.U. after 10 cycles Convg = 0.3679D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118893 0.000558776 0.000787998 2 6 0.000861413 -0.000152187 -0.000666471 3 1 0.000056630 -0.000245832 -0.000489157 4 1 -0.000274423 0.000078260 0.000262553 5 1 0.000080949 0.000246192 0.000261917 6 6 0.000025865 -0.000951292 -0.000169417 7 6 -0.000025865 0.000951292 0.000169417 8 1 0.000069404 0.000249371 -0.000017028 9 1 -0.000207003 0.000323663 -0.000242807 10 1 0.000207003 -0.000323663 0.000242807 11 1 -0.000069404 -0.000249371 0.000017028 12 6 0.000118893 -0.000558776 -0.000787998 13 6 -0.000861413 0.000152187 0.000666471 14 1 -0.000056630 0.000245832 0.000489157 15 1 -0.000080949 -0.000246192 -0.000261917 16 1 0.000274423 -0.000078260 -0.000262553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951292 RMS 0.000405890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000738266 RMS 0.000248340 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 11 12 13 10 14 DE= -3.37D-05 DEPred=-3.27D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 5.47D-02 DXNew= 8.9191D-02 1.6418D-01 Trust test= 1.03D+00 RLast= 5.47D-02 DXMaxT set to 8.92D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.04619 0.00006 0.00237 0.00237 0.01249 Eigenvalues --- 0.02420 0.02681 0.02682 0.02961 0.03960 Eigenvalues --- 0.03983 0.04770 0.05317 0.08901 0.09161 Eigenvalues --- 0.10742 0.12706 0.12749 0.14364 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.20488 0.21955 Eigenvalues --- 0.22000 0.22851 0.27590 0.28519 0.32066 Eigenvalues --- 0.35579 0.37194 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.38566 Eigenvalues --- 0.53930 0.565731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.61918230D-02 EMin=-4.61883272D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.23D-01 in eigenvector direction. Step.Grad= -8.96D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01125363 RMS(Int)= 0.00013729 Iteration 2 RMS(Cart)= 0.00012969 RMS(Int)= 0.00005836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005836 ClnCor: largest displacement from symmetrization is 3.65D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48598 0.00067 0.00000 0.01310 0.01310 2.49909 R2 2.03487 -0.00022 0.00000 0.00034 0.00034 2.03522 R3 2.86875 0.00074 0.00000 0.00018 0.00018 2.86894 R4 2.03233 -0.00021 0.00000 -0.00021 -0.00021 2.03213 R5 2.02760 0.00025 0.00000 0.00361 0.00361 2.03121 R6 2.91360 0.00047 0.00000 -0.00731 -0.00731 2.90629 R7 2.05225 -0.00014 0.00000 0.00402 0.00402 2.05627 R8 2.05263 -0.00002 0.00000 0.00647 0.00647 2.05910 R9 2.05263 -0.00002 0.00000 0.00647 0.00647 2.05910 R10 2.05225 -0.00014 0.00000 0.00402 0.00402 2.05627 R11 2.86875 0.00074 0.00000 0.00018 0.00018 2.86894 R12 2.48598 0.00067 0.00000 0.01310 0.01310 2.49909 R13 2.03487 -0.00022 0.00000 0.00034 0.00034 2.03522 R14 2.02760 0.00025 0.00000 0.00361 0.00361 2.03121 R15 2.03233 -0.00021 0.00000 -0.00021 -0.00021 2.03213 A1 2.08175 0.00002 0.00000 0.01915 0.01910 2.10085 A2 2.17523 0.00014 0.00000 0.00032 0.00027 2.17550 A3 2.02620 -0.00015 0.00000 -0.01952 -0.01957 2.00663 A4 2.13082 -0.00022 0.00000 -0.00082 -0.00091 2.12991 A5 2.12453 0.00007 0.00000 0.00716 0.00708 2.13161 A6 2.02781 0.00015 0.00000 -0.00615 -0.00624 2.02157 A7 1.96159 0.00030 0.00000 -0.00044 -0.00045 1.96114 A8 1.91308 -0.00018 0.00000 -0.00886 -0.00887 1.90421 A9 1.91224 -0.00013 0.00000 -0.00259 -0.00259 1.90966 A10 1.90312 -0.00009 0.00000 -0.00030 -0.00032 1.90280 A11 1.90188 -0.00012 0.00000 -0.00331 -0.00331 1.89856 A12 1.86961 0.00022 0.00000 0.01639 0.01640 1.88601 A13 1.90188 -0.00012 0.00000 -0.00331 -0.00331 1.89856 A14 1.90312 -0.00009 0.00000 -0.00030 -0.00032 1.90280 A15 1.96159 0.00030 0.00000 -0.00044 -0.00045 1.96114 A16 1.86961 0.00022 0.00000 0.01639 0.01640 1.88601 A17 1.91224 -0.00013 0.00000 -0.00259 -0.00259 1.90966 A18 1.91308 -0.00018 0.00000 -0.00886 -0.00887 1.90421 A19 2.17523 0.00014 0.00000 0.00032 0.00027 2.17550 A20 2.02620 -0.00015 0.00000 -0.01952 -0.01957 2.00663 A21 2.08175 0.00002 0.00000 0.01915 0.01910 2.10085 A22 2.12453 0.00007 0.00000 0.00716 0.00708 2.13161 A23 2.13082 -0.00022 0.00000 -0.00082 -0.00091 2.12991 A24 2.02781 0.00015 0.00000 -0.00615 -0.00624 2.02157 D1 3.14086 -0.00016 0.00000 -0.02370 -0.02381 3.11705 D2 -0.00996 0.00031 0.00000 0.00159 0.00148 -0.00848 D3 0.00284 -0.00031 0.00000 -0.00484 -0.00473 -0.00189 D4 3.13520 0.00015 0.00000 0.02046 0.02057 -3.12742 D5 3.06319 -0.00010 0.00000 -0.00175 -0.00167 3.06152 D6 0.94394 -0.00006 0.00000 0.00513 0.00520 0.94914 D7 -1.10291 -0.00015 0.00000 -0.00805 -0.00797 -1.11088 D8 -0.07494 -0.00025 0.00000 0.01650 0.01643 -0.05851 D9 -2.19418 -0.00021 0.00000 0.02338 0.02329 -2.17089 D10 2.04215 -0.00030 0.00000 0.01020 0.01013 2.05228 D11 -1.01859 -0.00005 0.00000 -0.00586 -0.00586 -1.02445 D12 1.01666 0.00009 0.00000 0.01173 0.01173 1.02840 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10634 -0.00014 0.00000 -0.01759 -0.01759 1.08875 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01666 -0.00009 0.00000 -0.01173 -0.01173 -1.02840 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10634 0.00014 0.00000 0.01759 0.01759 -1.08875 D19 1.01859 0.00005 0.00000 0.00586 0.00586 1.02445 D20 -3.06319 0.00010 0.00000 0.00175 0.00167 -3.06152 D21 0.07494 0.00025 0.00000 -0.01650 -0.01643 0.05851 D22 1.10291 0.00015 0.00000 0.00805 0.00797 1.11088 D23 -2.04215 0.00030 0.00000 -0.01020 -0.01013 -2.05228 D24 -0.94394 0.00006 0.00000 -0.00513 -0.00520 -0.94914 D25 2.19418 0.00021 0.00000 -0.02338 -0.02329 2.17089 D26 -3.13520 -0.00015 0.00000 -0.02046 -0.02057 3.12742 D27 -0.00284 0.00031 0.00000 0.00484 0.00473 0.00189 D28 0.00996 -0.00031 0.00000 -0.00159 -0.00148 0.00848 D29 -3.14086 0.00016 0.00000 0.02370 0.02381 -3.11705 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.037892 0.001800 NO RMS Displacement 0.011252 0.001200 NO Predicted change in Energy=-2.193739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041564 3.757369 -0.036516 2 6 0 0.279794 3.786079 0.009184 3 1 0 -1.605523 4.674503 -0.063398 4 1 0 0.868469 2.887550 0.059166 5 1 0 0.831780 4.708379 0.013326 6 6 0 -1.878187 2.490548 -0.027227 7 6 0 -3.386635 2.785812 0.024444 8 1 0 -1.604626 1.889449 0.837573 9 1 0 -1.665059 1.909149 -0.923801 10 1 0 -3.599763 3.367211 0.921017 11 1 0 -3.660196 3.386911 -0.840357 12 6 0 -4.223258 1.518991 0.033733 13 6 0 -5.544616 1.490281 -0.011967 14 1 0 -3.659299 0.601857 0.060614 15 1 0 -6.096602 0.567981 -0.016109 16 1 0 -6.133291 2.388810 -0.061949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322460 0.000000 3 H 1.076990 2.085423 0.000000 4 H 2.100944 1.075356 3.054318 0.000000 5 H 2.101505 1.074869 2.438746 1.821775 0.000000 6 C 1.518176 2.517262 2.201208 2.776543 3.502048 7 C 2.539093 3.800457 2.597543 4.256462 4.635883 8 H 2.137801 2.799013 2.927162 2.778187 3.815996 9 H 2.142880 2.859332 2.896726 2.888296 3.866277 10 H 2.759253 4.007226 2.579744 4.575801 4.718179 11 H 2.764169 4.050257 2.546221 4.644062 4.759507 12 C 3.890815 5.041604 4.101125 5.272502 5.977125 13 C 5.041604 6.260583 5.065409 6.563923 7.142495 14 H 4.101125 5.065409 4.562874 5.071989 6.085684 15 H 5.977125 7.142495 6.085684 7.341545 8.071322 16 H 5.272502 6.563923 5.071989 7.020545 7.341545 6 7 8 9 10 6 C 0.000000 7 C 1.537943 0.000000 8 H 1.088134 2.154113 0.000000 9 H 1.089629 2.152099 1.762520 0.000000 10 H 2.152099 1.089629 2.484213 3.045058 0.000000 11 H 2.154113 1.088134 3.046836 2.484213 1.762520 12 C 2.539093 1.518176 2.764169 2.759253 2.142880 13 C 3.800457 2.517262 4.050257 4.007226 2.859332 14 H 2.597543 2.201208 2.546221 2.579744 2.896726 15 H 4.635883 3.502048 4.759507 4.718179 3.866277 16 H 4.256462 2.776543 4.644062 4.575801 2.888296 11 12 13 14 15 11 H 0.000000 12 C 2.137801 0.000000 13 C 2.799013 1.322460 0.000000 14 H 2.927162 1.076990 2.085423 0.000000 15 H 3.815996 2.101505 1.074869 2.438746 0.000000 16 H 2.778187 2.100944 1.075356 3.054318 1.821775 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590847 1.119189 -0.035125 2 6 0 2.912205 1.147899 0.010576 3 1 0 1.026888 2.036323 -0.062006 4 1 0 3.500880 0.249370 0.060557 5 1 0 3.464191 2.070199 0.014717 6 6 0 0.754224 -0.147632 -0.025835 7 6 0 -0.754224 0.147632 0.025835 8 1 0 1.027785 -0.748731 0.838965 9 1 0 0.967352 -0.729031 -0.922409 10 1 0 -0.967352 0.729031 0.922409 11 1 0 -1.027785 0.748731 -0.838965 12 6 0 -1.590847 -1.119189 0.035125 13 6 0 -2.912205 -1.147899 -0.010576 14 1 0 -1.026888 -2.036323 0.062006 15 1 0 -3.464191 -2.070199 -0.014717 16 1 0 -3.500880 -0.249370 -0.060557 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0973260 1.2732053 1.2192277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9850340723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685055758 A.U. after 10 cycles Convg = 0.3180D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006676014 0.000501510 0.001978255 2 6 -0.007506812 0.001432272 0.000697423 3 1 0.002951795 0.001210489 -0.001231713 4 1 -0.000781481 -0.000352602 -0.000668766 5 1 -0.001646268 -0.000472407 -0.000509895 6 6 0.003220513 -0.002768140 -0.001319044 7 6 -0.003220513 0.002768140 0.001319044 8 1 -0.000365944 -0.000498398 -0.002428218 9 1 0.000002135 0.000329259 0.002816162 10 1 -0.000002135 -0.000329259 -0.002816162 11 1 0.000365944 0.000498398 0.002428218 12 6 -0.006676014 -0.000501510 -0.001978255 13 6 0.007506812 -0.001432272 -0.000697423 14 1 -0.002951795 -0.001210489 0.001231713 15 1 0.001646268 0.000472407 0.000509895 16 1 0.000781481 0.000352602 0.000668766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506812 RMS 0.002564073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009929731 RMS 0.002072605 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 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 DE= 4.11D-04 DEPred=-2.19D-04 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.92D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00237 0.01274 0.02268 Eigenvalues --- 0.02681 0.02682 0.02808 0.04004 0.04014 Eigenvalues --- 0.04793 0.05337 0.05689 0.09132 0.09134 Eigenvalues --- 0.12630 0.12723 0.13570 0.14701 0.15998 Eigenvalues --- 0.16000 0.16000 0.16391 0.20597 0.21993 Eigenvalues --- 0.22001 0.24576 0.27600 0.28519 0.33988 Eigenvalues --- 0.36837 0.37194 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37324 0.38479 Eigenvalues --- 0.53930 0.787931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.25976127D-04 EMin= 1.89795260D-05 Quartic linear search produced a step of -0.96016. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.01384403 RMS(Int)= 0.00015358 Iteration 2 RMS(Cart)= 0.00015847 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000568 ClnCor: largest displacement from symmetrization is 2.61D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49909 -0.00993 -0.01258 -0.00057 -0.01315 2.48594 R2 2.03522 -0.00048 -0.00033 -0.00005 -0.00038 2.03484 R3 2.86894 0.00176 -0.00018 0.00044 0.00026 2.86920 R4 2.03213 -0.00016 0.00020 -0.00002 0.00018 2.03230 R5 2.03121 -0.00125 -0.00346 -0.00006 -0.00352 2.02768 R6 2.90629 0.00264 0.00702 0.00033 0.00735 2.91364 R7 2.05627 -0.00175 -0.00386 -0.00021 -0.00407 2.05220 R8 2.05910 -0.00249 -0.00621 -0.00012 -0.00633 2.05277 R9 2.05910 -0.00249 -0.00621 -0.00012 -0.00633 2.05277 R10 2.05627 -0.00175 -0.00386 -0.00021 -0.00407 2.05220 R11 2.86894 0.00176 -0.00018 0.00044 0.00026 2.86920 R12 2.49909 -0.00993 -0.01258 -0.00057 -0.01315 2.48594 R13 2.03522 -0.00048 -0.00033 -0.00005 -0.00038 2.03484 R14 2.03121 -0.00125 -0.00346 -0.00006 -0.00352 2.02768 R15 2.03213 -0.00016 0.00020 -0.00002 0.00018 2.03230 A1 2.10085 -0.00303 -0.01834 0.00001 -0.01832 2.08253 A2 2.17550 -0.00030 -0.00026 0.00000 -0.00025 2.17525 A3 2.00663 0.00334 0.01879 -0.00003 0.01876 2.02540 A4 2.12991 -0.00035 0.00087 -0.00024 0.00064 2.13055 A5 2.13161 -0.00103 -0.00679 0.00007 -0.00672 2.12489 A6 2.02157 0.00139 0.00599 0.00016 0.00616 2.02773 A7 1.96114 -0.00059 0.00043 -0.00022 0.00022 1.96136 A8 1.90421 0.00078 0.00851 -0.00032 0.00820 1.91241 A9 1.90966 0.00015 0.00249 -0.00016 0.00233 1.91199 A10 1.90280 0.00002 0.00031 0.00002 0.00033 1.90313 A11 1.89856 0.00061 0.00318 -0.00006 0.00312 1.90168 A12 1.88601 -0.00100 -0.01575 0.00078 -0.01497 1.87104 A13 1.89856 0.00061 0.00318 -0.00006 0.00312 1.90168 A14 1.90280 0.00002 0.00031 0.00002 0.00033 1.90313 A15 1.96114 -0.00059 0.00043 -0.00022 0.00022 1.96136 A16 1.88601 -0.00100 -0.01575 0.00078 -0.01497 1.87104 A17 1.90966 0.00015 0.00249 -0.00016 0.00233 1.91199 A18 1.90421 0.00078 0.00851 -0.00032 0.00820 1.91241 A19 2.17550 -0.00030 -0.00026 0.00000 -0.00025 2.17525 A20 2.00663 0.00334 0.01879 -0.00003 0.01876 2.02540 A21 2.10085 -0.00303 -0.01834 0.00001 -0.01832 2.08253 A22 2.13161 -0.00103 -0.00679 0.00007 -0.00672 2.12489 A23 2.12991 -0.00035 0.00087 -0.00024 0.00064 2.13055 A24 2.02157 0.00139 0.00599 0.00016 0.00616 2.02773 D1 3.11705 0.00092 0.02286 -0.00189 0.02098 3.13803 D2 -0.00848 -0.00002 -0.00142 -0.00050 -0.00191 -0.01039 D3 -0.00189 0.00018 0.00454 -0.00109 0.00343 0.00155 D4 -3.12742 -0.00076 -0.01975 0.00030 -0.01946 3.13631 D5 3.06152 0.00006 0.00160 -0.01476 -0.01317 3.04835 D6 0.94914 -0.00012 -0.00499 -0.01442 -0.01942 0.92972 D7 -1.11088 0.00054 0.00765 -0.01509 -0.00745 -1.11833 D8 -0.05851 -0.00058 -0.01578 -0.01401 -0.02978 -0.08828 D9 -2.17089 -0.00076 -0.02237 -0.01367 -0.03603 -2.20692 D10 2.05228 -0.00009 -0.00973 -0.01433 -0.02406 2.02822 D11 -1.02445 0.00023 0.00563 -0.00038 0.00525 -1.01920 D12 1.02840 -0.00062 -0.01126 0.00053 -0.01073 1.01766 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08875 0.00084 0.01689 -0.00091 0.01598 1.10473 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02840 0.00062 0.01126 -0.00053 0.01073 -1.01766 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08875 -0.00084 -0.01689 0.00091 -0.01598 -1.10473 D19 1.02445 -0.00023 -0.00563 0.00038 -0.00525 1.01920 D20 -3.06152 -0.00006 -0.00160 0.01476 0.01317 -3.04835 D21 0.05851 0.00058 0.01578 0.01401 0.02978 0.08828 D22 1.11088 -0.00054 -0.00765 0.01509 0.00745 1.11833 D23 -2.05228 0.00009 0.00973 0.01433 0.02406 -2.02822 D24 -0.94914 0.00012 0.00499 0.01442 0.01942 -0.92972 D25 2.17089 0.00076 0.02237 0.01367 0.03603 2.20692 D26 3.12742 0.00076 0.01975 -0.00030 0.01946 -3.13631 D27 0.00189 -0.00018 -0.00454 0.00109 -0.00343 -0.00155 D28 0.00848 0.00002 0.00142 0.00050 0.00191 0.01039 D29 -3.11705 -0.00092 -0.02286 0.00189 -0.02098 -3.13803 Item Value Threshold Converged? Maximum Force 0.009930 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.037179 0.001800 NO RMS Displacement 0.013859 0.001200 NO Predicted change in Energy=-3.127576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039827 3.757707 -0.035454 2 6 0 0.274263 3.786139 0.018477 3 1 0 -1.585849 4.684642 -0.081579 4 1 0 0.863285 2.887752 0.068920 5 1 0 0.819882 4.710008 0.008340 6 6 0 -1.876360 2.490634 -0.031844 7 6 0 -3.388462 2.785726 0.029060 8 1 0 -1.600901 1.875250 0.819494 9 1 0 -1.665272 1.913171 -0.927376 10 1 0 -3.599550 3.363189 0.924593 11 1 0 -3.663921 3.401110 -0.822277 12 6 0 -4.224995 1.518653 0.032671 13 6 0 -5.539085 1.490221 -0.021261 14 1 0 -3.678973 0.591718 0.078795 15 1 0 -6.084704 0.566352 -0.011123 16 1 0 -6.128107 2.388608 -0.071703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315503 0.000000 3 H 1.076790 2.068172 0.000000 4 H 2.095125 1.075448 3.041335 0.000000 5 H 2.089812 1.073004 2.407545 1.823779 0.000000 6 C 1.518313 2.511184 2.213716 2.770110 3.492414 7 C 2.542636 3.796906 2.620599 4.253158 4.627467 8 H 2.142285 2.794524 2.950397 2.767804 3.814973 9 H 2.142200 2.857349 2.898747 2.887216 3.856664 10 H 2.762158 4.000795 2.610289 4.568929 4.710076 11 H 2.762630 4.045294 2.552346 4.642560 4.744220 12 C 3.894009 5.038355 4.123304 5.269378 5.969600 13 C 5.038355 6.250427 5.082916 6.553745 7.127718 14 H 4.123304 5.082916 4.599882 5.089595 6.099588 15 H 5.969600 7.127718 6.099588 7.325972 8.052551 16 H 5.269378 6.553745 5.089595 7.010598 7.325972 6 7 8 9 10 6 C 0.000000 7 C 1.541831 0.000000 8 H 1.085979 2.156183 0.000000 9 H 1.086278 2.155344 1.748467 0.000000 10 H 2.155344 1.086278 2.493914 3.045287 0.000000 11 H 2.156183 1.085979 3.046262 2.493914 1.748467 12 C 2.542636 1.518313 2.762630 2.762158 2.142200 13 C 3.796906 2.511184 4.045294 4.000795 2.857349 14 H 2.620599 2.213716 2.552346 2.610289 2.898747 15 H 4.627467 3.492414 4.744220 4.710076 3.856664 16 H 4.253158 2.770110 4.642560 4.568929 2.887216 11 12 13 14 15 11 H 0.000000 12 C 2.142285 0.000000 13 C 2.794524 1.315503 0.000000 14 H 2.950397 1.076790 2.068172 0.000000 15 H 3.814973 2.089812 1.073004 2.407545 0.000000 16 H 2.767804 2.095125 1.075448 3.041335 1.823779 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592584 1.119527 -0.034062 2 6 0 2.906674 1.147959 0.019869 3 1 0 1.046562 2.046462 -0.080187 4 1 0 3.495696 0.249572 0.070311 5 1 0 3.452293 2.071828 0.009731 6 6 0 0.756051 -0.147546 -0.030452 7 6 0 -0.756051 0.147546 0.030452 8 1 0 1.031510 -0.762930 0.820886 9 1 0 0.967139 -0.725009 -0.925984 10 1 0 -0.967139 0.725009 0.925984 11 1 0 -1.031510 0.762930 -0.820886 12 6 0 -1.592584 -1.119527 0.034062 13 6 0 -2.906674 -1.147959 -0.019869 14 1 0 -1.046562 -2.046462 0.080187 15 1 0 -3.452293 -2.071828 -0.009731 16 1 0 -3.495696 -0.249572 -0.070311 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0756263 1.2752827 1.2208974 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1939135925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685501618 A.U. after 10 cycles Convg = 0.6086D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302649 0.000472110 0.000906951 2 6 0.000874640 -0.000132324 -0.000468065 3 1 0.000148787 -0.000185061 -0.000630383 4 1 -0.000256319 0.000070849 0.000173934 5 1 0.000036133 0.000229129 0.000195143 6 6 0.000120662 -0.000747453 -0.000206538 7 6 -0.000120662 0.000747453 0.000206538 8 1 0.000095937 0.000126051 -0.000143483 9 1 -0.000207188 0.000271573 -0.000141328 10 1 0.000207188 -0.000271573 0.000141328 11 1 -0.000095937 -0.000126051 0.000143483 12 6 0.000302649 -0.000472110 -0.000906951 13 6 -0.000874640 0.000132324 0.000468065 14 1 -0.000148787 0.000185061 0.000630383 15 1 -0.000036133 -0.000229129 -0.000195143 16 1 0.000256319 -0.000070849 -0.000173934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906951 RMS 0.000386410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000654846 RMS 0.000231641 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 DE= -3.52D-05 DEPred=-3.13D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 4.93D-02 DXNew= 8.4090D-02 1.4779D-01 Trust test= 1.13D+00 RLast= 4.93D-02 DXMaxT set to 8.41D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.00312 0.00237 0.00237 0.00389 0.01250 Eigenvalues --- 0.02139 0.02681 0.02682 0.02748 0.03965 Eigenvalues --- 0.04038 0.05118 0.05319 0.07072 0.09143 Eigenvalues --- 0.09157 0.12745 0.12754 0.14259 0.16000 Eigenvalues --- 0.16000 0.16000 0.16333 0.19584 0.20808 Eigenvalues --- 0.21958 0.22000 0.27263 0.28519 0.33541 Eigenvalues --- 0.35780 0.37145 0.37174 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.38285 Eigenvalues --- 0.53930 0.671471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.28429055D-03 EMin=-3.11841082D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.01309904 RMS(Int)= 0.00007106 Iteration 2 RMS(Cart)= 0.00009228 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 ClnCor: largest displacement from symmetrization is 4.97D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48594 0.00065 0.00000 0.00319 0.00319 2.48913 R2 2.03484 -0.00021 0.00000 -0.00057 -0.00057 2.03426 R3 2.86920 0.00065 0.00000 -0.00554 -0.00554 2.86366 R4 2.03230 -0.00019 0.00000 -0.00052 -0.00052 2.03178 R5 2.02768 0.00021 0.00000 0.00059 0.00059 2.02827 R6 2.91364 0.00049 0.00000 0.00082 0.00082 2.91446 R7 2.05220 -0.00016 0.00000 0.00114 0.00114 2.05334 R8 2.05277 -0.00007 0.00000 0.00133 0.00133 2.05410 R9 2.05277 -0.00007 0.00000 0.00133 0.00133 2.05410 R10 2.05220 -0.00016 0.00000 0.00114 0.00114 2.05334 R11 2.86920 0.00065 0.00000 -0.00554 -0.00554 2.86366 R12 2.48594 0.00065 0.00000 0.00319 0.00319 2.48913 R13 2.03484 -0.00021 0.00000 -0.00057 -0.00057 2.03426 R14 2.02768 0.00021 0.00000 0.00059 0.00059 2.02827 R15 2.03230 -0.00019 0.00000 -0.00052 -0.00052 2.03178 A1 2.08253 -0.00008 0.00000 -0.00386 -0.00386 2.07867 A2 2.17525 0.00011 0.00000 -0.00091 -0.00091 2.17433 A3 2.02540 -0.00003 0.00000 0.00478 0.00478 2.03018 A4 2.13055 -0.00018 0.00000 -0.00014 -0.00015 2.13040 A5 2.12489 0.00002 0.00000 -0.00288 -0.00289 2.12200 A6 2.02773 0.00017 0.00000 0.00306 0.00305 2.03078 A7 1.96136 0.00025 0.00000 0.00490 0.00490 1.96626 A8 1.91241 -0.00012 0.00000 -0.00034 -0.00035 1.91206 A9 1.91199 -0.00010 0.00000 -0.00301 -0.00301 1.90898 A10 1.90313 -0.00007 0.00000 0.00059 0.00058 1.90371 A11 1.90168 -0.00009 0.00000 -0.00105 -0.00105 1.90063 A12 1.87104 0.00013 0.00000 -0.00136 -0.00136 1.86968 A13 1.90168 -0.00009 0.00000 -0.00105 -0.00105 1.90063 A14 1.90313 -0.00007 0.00000 0.00059 0.00058 1.90371 A15 1.96136 0.00025 0.00000 0.00490 0.00490 1.96626 A16 1.87104 0.00013 0.00000 -0.00136 -0.00136 1.86968 A17 1.91199 -0.00010 0.00000 -0.00301 -0.00301 1.90898 A18 1.91241 -0.00012 0.00000 -0.00034 -0.00035 1.91206 A19 2.17525 0.00011 0.00000 -0.00091 -0.00091 2.17433 A20 2.02540 -0.00003 0.00000 0.00478 0.00478 2.03018 A21 2.08253 -0.00008 0.00000 -0.00386 -0.00386 2.07867 A22 2.12489 0.00002 0.00000 -0.00288 -0.00289 2.12200 A23 2.13055 -0.00018 0.00000 -0.00014 -0.00015 2.13040 A24 2.02773 0.00017 0.00000 0.00306 0.00305 2.03078 D1 3.13803 -0.00005 0.00000 -0.00274 -0.00275 3.13528 D2 -0.01039 0.00028 0.00000 0.00617 0.00616 -0.00423 D3 0.00155 -0.00027 0.00000 -0.00683 -0.00683 -0.00528 D4 3.13631 0.00007 0.00000 0.00208 0.00208 3.13840 D5 3.04835 -0.00010 0.00000 -0.01996 -0.01995 3.02840 D6 0.92972 -0.00009 0.00000 -0.02374 -0.02373 0.90599 D7 -1.11833 -0.00012 0.00000 -0.02014 -0.02014 -1.13847 D8 -0.08828 -0.00031 0.00000 -0.02391 -0.02391 -0.11219 D9 -2.20692 -0.00030 0.00000 -0.02768 -0.02769 -2.23460 D10 2.02822 -0.00033 0.00000 -0.02408 -0.02409 2.00413 D11 -1.01920 -0.00003 0.00000 -0.00132 -0.00132 -1.02053 D12 1.01766 0.00004 0.00000 -0.00321 -0.00321 1.01445 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10473 -0.00006 0.00000 0.00188 0.00189 1.10662 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01766 -0.00004 0.00000 0.00321 0.00321 -1.01445 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10473 0.00006 0.00000 -0.00188 -0.00189 -1.10662 D19 1.01920 0.00003 0.00000 0.00132 0.00132 1.02053 D20 -3.04835 0.00010 0.00000 0.01996 0.01995 -3.02840 D21 0.08828 0.00031 0.00000 0.02391 0.02391 0.11219 D22 1.11833 0.00012 0.00000 0.02014 0.02014 1.13847 D23 -2.02822 0.00033 0.00000 0.02408 0.02409 -2.00413 D24 -0.92972 0.00009 0.00000 0.02374 0.02373 -0.90599 D25 2.20692 0.00030 0.00000 0.02768 0.02769 2.23460 D26 -3.13631 -0.00007 0.00000 -0.00208 -0.00208 -3.13840 D27 -0.00155 0.00027 0.00000 0.00683 0.00683 0.00528 D28 0.01039 -0.00028 0.00000 -0.00617 -0.00616 0.00423 D29 -3.13803 0.00005 0.00000 0.00274 0.00275 -3.13528 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.038796 0.001800 NO RMS Displacement 0.013097 0.001200 NO Predicted change in Energy=-7.884444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040209 3.758239 -0.043159 2 6 0 0.275148 3.785135 0.020953 3 1 0 -1.580585 4.687400 -0.102109 4 1 0 0.861864 2.886573 0.086893 5 1 0 0.819568 4.710082 0.011921 6 6 0 -1.875815 2.494065 -0.039344 7 6 0 -3.389007 2.782295 0.036561 8 1 0 -1.590100 1.871839 0.804373 9 1 0 -1.670910 1.923610 -0.941633 10 1 0 -3.593912 3.352750 0.938850 11 1 0 -3.674722 3.404521 -0.807156 12 6 0 -4.224613 1.518121 0.040375 13 6 0 -5.539970 1.491225 -0.023736 14 1 0 -3.684237 0.588960 0.099325 15 1 0 -6.084390 0.566278 -0.014704 16 1 0 -6.126685 2.389787 -0.089676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317193 0.000000 3 H 1.076486 2.067117 0.000000 4 H 2.096329 1.075173 3.040437 0.000000 5 H 2.089931 1.073314 2.402967 1.825540 0.000000 6 C 1.515384 2.509410 2.214005 2.768553 3.489764 7 C 2.544734 3.798942 2.630407 4.252447 4.629154 8 H 2.139905 2.784528 2.957902 2.748924 3.806586 9 H 2.137966 2.859892 2.889895 2.898293 3.856964 10 H 2.765893 3.999890 2.630280 4.560383 4.709603 11 H 2.765767 4.053654 2.555050 4.652763 4.751213 12 C 3.894295 5.038608 4.129832 5.267548 5.969354 13 C 5.038608 6.251369 5.089047 6.553069 7.127835 14 H 4.129832 5.089047 4.611197 5.093742 6.105370 15 H 5.969354 7.127835 6.105370 7.324243 8.052109 16 H 5.267548 6.553069 5.093742 7.008409 7.324243 6 7 8 9 10 6 C 0.000000 7 C 1.542267 0.000000 8 H 1.086580 2.157436 0.000000 9 H 1.086982 2.155472 1.748641 0.000000 10 H 2.155472 1.086982 2.495284 3.045750 0.000000 11 H 2.157436 1.086580 3.048243 2.495284 1.748641 12 C 2.544734 1.515384 2.765767 2.765893 2.137966 13 C 3.798942 2.509410 4.053654 3.999890 2.859892 14 H 2.630407 2.214005 2.555050 2.630280 2.889895 15 H 4.629154 3.489764 4.751213 4.709603 3.856964 16 H 4.252447 2.768553 4.652763 4.560383 2.898293 11 12 13 14 15 11 H 0.000000 12 C 2.139905 0.000000 13 C 2.784528 1.317193 0.000000 14 H 2.957902 1.076486 2.067117 0.000000 15 H 3.806586 2.089931 1.073314 2.402967 0.000000 16 H 2.748924 2.096329 1.075173 3.040437 1.825540 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592202 1.120059 -0.041767 2 6 0 2.907559 1.146955 0.022345 3 1 0 1.051826 2.049220 -0.100717 4 1 0 3.494275 0.248393 0.088284 5 1 0 3.451979 2.071902 0.013313 6 6 0 0.756596 -0.144115 -0.037953 7 6 0 -0.756596 0.144115 0.037953 8 1 0 1.042311 -0.766341 0.805764 9 1 0 0.961501 -0.714570 -0.940241 10 1 0 -0.961501 0.714570 0.940241 11 1 0 -1.042311 0.766341 -0.805764 12 6 0 -1.592202 -1.120059 0.041767 13 6 0 -2.907559 -1.146955 -0.022345 14 1 0 -1.051826 -2.049220 0.100717 15 1 0 -3.451979 -2.071902 -0.013313 16 1 0 -3.494275 -0.248393 -0.088284 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0821668 1.2746929 1.2206312 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1796775549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685543972 A.U. after 10 cycles Convg = 0.4568D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002648048 0.001749177 0.000806871 2 6 -0.001494870 0.000315202 0.000273757 3 1 -0.000383941 -0.000212298 -0.000627106 4 1 -0.000035762 0.000038780 -0.000024827 5 1 0.000191310 -0.000179859 -0.000085533 6 6 -0.000461686 -0.002943764 -0.000658149 7 6 0.000461686 0.002943764 0.000658149 8 1 -0.000139788 0.000316892 -0.000440376 9 1 -0.000485573 0.000287946 0.000180356 10 1 0.000485573 -0.000287946 -0.000180356 11 1 0.000139788 -0.000316892 0.000440376 12 6 -0.002648048 -0.001749177 -0.000806871 13 6 0.001494870 -0.000315202 -0.000273757 14 1 0.000383941 0.000212298 0.000627106 15 1 -0.000191310 0.000179859 0.000085533 16 1 0.000035762 -0.000038780 0.000024827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002943764 RMS 0.000995287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001936440 RMS 0.000493004 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 DE= -4.24D-05 DEPred=-7.88D-05 R= 5.37D-01 SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4142D-01 2.5227D-01 Trust test= 5.37D-01 RLast= 8.41D-02 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00001 0.00237 0.00237 0.01245 0.02132 Eigenvalues --- 0.02681 0.02681 0.02773 0.03934 0.03960 Eigenvalues --- 0.04638 0.05310 0.05629 0.09206 0.09256 Eigenvalues --- 0.12764 0.12777 0.14156 0.16000 0.16000 Eigenvalues --- 0.16000 0.16295 0.18992 0.20480 0.21961 Eigenvalues --- 0.22000 0.24069 0.28519 0.31735 0.33870 Eigenvalues --- 0.35870 0.37193 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37490 0.39542 Eigenvalues --- 0.53930 0.731931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 1.11D-05 Eigenvector: D25 D9 D23 D10 D24 1 -0.29330 0.29330 -0.28943 0.28943 -0.28896 D6 D22 D7 D8 D21 1 0.28896 -0.28510 0.28510 0.28510 -0.28510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-8.70309243D-05. DIIS coeffs: 0.24701 0.75299 Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.019 Iteration 1 RMS(Cart)= 0.02209711 RMS(Int)= 0.00018336 Iteration 2 RMS(Cart)= 0.00026473 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000192 ClnCor: largest displacement from symmetrization is 4.55D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48913 -0.00133 -0.00005 0.00026 0.00021 2.48935 R2 2.03426 0.00004 0.00001 -0.00050 -0.00049 2.03377 R3 2.86366 0.00194 0.00008 -0.00189 -0.00181 2.86185 R4 2.03178 -0.00005 0.00001 -0.00044 -0.00043 2.03135 R5 2.02827 -0.00006 -0.00001 0.00011 0.00011 2.02837 R6 2.91446 -0.00001 -0.00001 0.00167 0.00166 2.91612 R7 2.05334 -0.00056 -0.00002 -0.00037 -0.00039 2.05295 R8 2.05410 -0.00039 -0.00002 -0.00020 -0.00022 2.05388 R9 2.05410 -0.00039 -0.00002 -0.00020 -0.00022 2.05388 R10 2.05334 -0.00056 -0.00002 -0.00037 -0.00039 2.05295 R11 2.86366 0.00194 0.00008 -0.00189 -0.00181 2.86185 R12 2.48913 -0.00133 -0.00005 0.00026 0.00021 2.48935 R13 2.03426 0.00004 0.00001 -0.00050 -0.00049 2.03377 R14 2.02827 -0.00006 -0.00001 0.00011 0.00011 2.02837 R15 2.03178 -0.00005 0.00001 -0.00044 -0.00043 2.03135 A1 2.07867 0.00032 0.00005 -0.00356 -0.00350 2.07517 A2 2.17433 0.00028 0.00001 0.00004 0.00005 2.17439 A3 2.03018 -0.00060 -0.00007 0.00352 0.00345 2.03363 A4 2.13040 -0.00018 0.00000 -0.00014 -0.00014 2.13026 A5 2.12200 0.00034 0.00004 -0.00178 -0.00175 2.12025 A6 2.03078 -0.00016 -0.00004 0.00191 0.00186 2.03264 A7 1.96626 -0.00079 -0.00007 0.00113 0.00106 1.96733 A8 1.91206 0.00025 0.00001 -0.00017 -0.00017 1.91189 A9 1.90898 0.00041 0.00004 -0.00136 -0.00132 1.90766 A10 1.90371 0.00007 -0.00001 0.00039 0.00038 1.90409 A11 1.90063 0.00009 0.00001 -0.00034 -0.00033 1.90031 A12 1.86968 0.00000 0.00002 0.00032 0.00034 1.87002 A13 1.90063 0.00009 0.00001 -0.00034 -0.00033 1.90031 A14 1.90371 0.00007 -0.00001 0.00039 0.00038 1.90409 A15 1.96626 -0.00079 -0.00007 0.00113 0.00106 1.96733 A16 1.86968 0.00000 0.00002 0.00032 0.00034 1.87002 A17 1.90898 0.00041 0.00004 -0.00136 -0.00132 1.90766 A18 1.91206 0.00025 0.00001 -0.00017 -0.00017 1.91189 A19 2.17433 0.00028 0.00001 0.00004 0.00005 2.17439 A20 2.03018 -0.00060 -0.00007 0.00352 0.00345 2.03363 A21 2.07867 0.00032 0.00005 -0.00356 -0.00350 2.07517 A22 2.12200 0.00034 0.00004 -0.00178 -0.00175 2.12025 A23 2.13040 -0.00018 0.00000 -0.00014 -0.00014 2.13026 A24 2.03078 -0.00016 -0.00004 0.00191 0.00186 2.03264 D1 3.13528 0.00010 0.00004 -0.00509 -0.00505 3.13023 D2 -0.00423 -0.00001 -0.00009 0.00199 0.00190 -0.00233 D3 -0.00528 -0.00006 0.00010 -0.00590 -0.00581 -0.01109 D4 3.13840 -0.00017 -0.00003 0.00117 0.00114 3.13954 D5 3.02840 -0.00023 0.00028 -0.03995 -0.03967 2.98873 D6 0.90599 0.00003 0.00034 -0.04109 -0.04075 0.86524 D7 -1.13847 -0.00035 0.00029 -0.04059 -0.04030 -1.17877 D8 -0.11219 -0.00039 0.00034 -0.04074 -0.04040 -0.15259 D9 -2.23460 -0.00013 0.00039 -0.04188 -0.04148 -2.27609 D10 2.00413 -0.00051 0.00034 -0.04137 -0.04103 1.96310 D11 -1.02053 0.00007 0.00002 -0.00122 -0.00120 -1.02172 D12 1.01445 0.00016 0.00005 -0.00081 -0.00076 1.01369 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10662 -0.00009 -0.00003 -0.00041 -0.00043 1.10618 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01445 -0.00016 -0.00005 0.00081 0.00076 -1.01369 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10662 0.00009 0.00003 0.00041 0.00043 -1.10618 D19 1.02053 -0.00007 -0.00002 0.00122 0.00120 1.02172 D20 -3.02840 0.00023 -0.00028 0.03995 0.03967 -2.98873 D21 0.11219 0.00039 -0.00034 0.04074 0.04040 0.15259 D22 1.13847 0.00035 -0.00029 0.04059 0.04030 1.17877 D23 -2.00413 0.00051 -0.00034 0.04137 0.04103 -1.96310 D24 -0.90599 -0.00003 -0.00034 0.04109 0.04075 -0.86524 D25 2.23460 0.00013 -0.00039 0.04188 0.04148 2.27609 D26 -3.13840 0.00017 0.00003 -0.00117 -0.00114 -3.13954 D27 0.00528 0.00006 -0.00010 0.00590 0.00581 0.01109 D28 0.00423 0.00001 0.00009 -0.00199 -0.00190 0.00233 D29 -3.13528 -0.00010 -0.00004 0.00509 0.00505 -3.13023 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.064300 0.001800 NO RMS Displacement 0.022102 0.001200 NO Predicted change in Energy=-1.086541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040249 3.757657 -0.057778 2 6 0 0.274029 3.784709 0.027309 3 1 0 -1.575620 4.687979 -0.136135 4 1 0 0.858472 2.887072 0.117757 5 1 0 0.817418 4.710323 0.017904 6 6 0 -1.876089 2.494789 -0.053725 7 6 0 -3.388733 2.781571 0.050941 8 1 0 -1.575799 1.862907 0.777397 9 1 0 -1.686471 1.935560 -0.966188 10 1 0 -3.578351 3.340800 0.963405 11 1 0 -3.689023 3.413453 -0.780180 12 6 0 -4.224573 1.518703 0.054995 13 6 0 -5.538851 1.491651 -0.030092 14 1 0 -3.689202 0.588381 0.133351 15 1 0 -6.082240 0.566037 -0.020688 16 1 0 -6.123294 2.389288 -0.120541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317307 0.000000 3 H 1.076225 2.064900 0.000000 4 H 2.096157 1.074945 3.038508 0.000000 5 H 2.089073 1.073370 2.398095 1.826445 0.000000 6 C 1.514425 2.508678 2.215210 2.767872 3.488367 7 C 2.545573 3.797719 2.637568 4.249041 4.627406 8 H 2.138787 2.770888 2.969103 2.722080 3.796327 9 H 2.136083 2.872272 2.876993 2.925244 3.864869 10 H 2.767408 3.989256 2.652321 4.539426 4.700250 11 H 2.767010 4.061483 2.550624 4.665092 4.756766 12 C 3.894298 5.037159 4.134948 5.264383 5.967369 13 C 5.037159 6.249078 5.092637 6.549412 7.124908 14 H 4.134948 5.092637 4.620233 5.095642 6.108466 15 H 5.967369 7.124908 6.108466 7.319827 8.048719 16 H 5.264383 6.549412 5.095642 7.003545 7.319827 6 7 8 9 10 6 C 0.000000 7 C 1.543144 0.000000 8 H 1.086376 2.158335 0.000000 9 H 1.086867 2.155919 1.748604 0.000000 10 H 2.155919 1.086867 2.495793 3.045856 0.000000 11 H 2.158335 1.086376 3.048927 2.495793 1.748604 12 C 2.545573 1.514425 2.767010 2.767408 2.136083 13 C 3.797719 2.508678 4.061483 3.989256 2.872272 14 H 2.637568 2.215210 2.550624 2.652321 2.876993 15 H 4.627406 3.488367 4.756766 4.700250 3.864869 16 H 4.249041 2.767872 4.665092 4.539426 2.925244 11 12 13 14 15 11 H 0.000000 12 C 2.138787 0.000000 13 C 2.770888 1.317307 0.000000 14 H 2.969103 1.076225 2.064900 0.000000 15 H 3.796327 2.089073 1.073370 2.398095 0.000000 16 H 2.722080 2.096157 1.074945 3.038508 1.826445 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592162 1.119477 -0.056387 2 6 0 2.906440 1.146529 0.028701 3 1 0 1.056791 2.049799 -0.134743 4 1 0 3.490883 0.248892 0.119149 5 1 0 3.449829 2.072143 0.019296 6 6 0 0.756322 -0.143391 -0.052333 7 6 0 -0.756322 0.143391 0.052333 8 1 0 1.056612 -0.775273 0.778789 9 1 0 0.945940 -0.702620 -0.964796 10 1 0 -0.945940 0.702620 0.964796 11 1 0 -1.056612 0.775273 -0.778789 12 6 0 -1.592162 -1.119477 0.056387 13 6 0 -2.906440 -1.146529 -0.028701 14 1 0 -1.056791 -2.049799 0.134743 15 1 0 -3.449829 -2.072143 -0.019296 16 1 0 -3.490883 -0.248892 -0.119149 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0292018 1.2751083 1.2214479 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1974302757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685665815 A.U. after 10 cycles Convg = 0.2263D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003261578 0.002159122 0.000935206 2 6 -0.001809787 0.000414379 0.000886598 3 1 -0.000915809 -0.000284278 -0.000867674 4 1 0.000175884 -0.000009555 -0.000214213 5 1 0.000377868 -0.000349291 -0.000265643 6 6 -0.001034801 -0.002999554 -0.000790873 7 6 0.001034801 0.002999554 0.000790873 8 1 -0.000106864 0.000202702 -0.000437897 9 1 -0.000618216 0.000150773 0.000062734 10 1 0.000618216 -0.000150773 -0.000062734 11 1 0.000106864 -0.000202702 0.000437897 12 6 -0.003261578 -0.002159122 -0.000935206 13 6 0.001809787 -0.000414379 -0.000886598 14 1 0.000915809 0.000284278 0.000867674 15 1 -0.000377868 0.000349291 0.000265643 16 1 -0.000175884 0.000009555 0.000214213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261578 RMS 0.001187413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002209904 RMS 0.000605018 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 18 DE= -1.22D-04 DEPred=-1.09D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.3784D-01 4.2426D-01 Trust test= 1.12D+00 RLast= 1.41D-01 DXMaxT set to 2.38D-01 Eigenvalues --- -0.01026 0.00006 0.00237 0.00237 0.01240 Eigenvalues --- 0.02107 0.02681 0.02682 0.02787 0.03929 Eigenvalues --- 0.03956 0.04761 0.05308 0.09216 0.09271 Eigenvalues --- 0.12739 0.12783 0.13870 0.14015 0.16000 Eigenvalues --- 0.16000 0.16000 0.16293 0.19745 0.20512 Eigenvalues --- 0.21963 0.22000 0.28519 0.28819 0.30612 Eigenvalues --- 0.35188 0.37064 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37446 Eigenvalues --- 0.53930 0.636551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 2 is 5.79D-05 Eigenvector: D6 D24 D20 D5 D7 1 0.25610 -0.25610 -0.25363 0.25363 0.25201 D22 D9 D25 D21 D8 1 -0.25201 0.24912 -0.24912 -0.24665 0.24665 Use linear search instead of GDIIS. RFO step: Lambda=-1.03644263D-02 EMin=-1.02640908D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02530752 RMS(Int)= 0.00091465 Iteration 2 RMS(Cart)= 0.00090477 RMS(Int)= 0.00061886 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00061886 ClnCor: largest displacement from symmetrization is 9.66D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48935 -0.00123 0.00000 0.02145 0.02145 2.51080 R2 2.03377 0.00027 0.00000 0.00185 0.00185 2.03562 R3 2.86185 0.00221 0.00000 -0.00674 -0.00674 2.85510 R4 2.03135 0.00009 0.00000 0.00004 0.00004 2.03140 R5 2.02837 -0.00011 0.00000 -0.00029 -0.00029 2.02809 R6 2.91612 -0.00048 0.00000 -0.00704 -0.00704 2.90908 R7 2.05295 -0.00048 0.00000 -0.00516 -0.00516 2.04779 R8 2.05388 -0.00024 0.00000 -0.00482 -0.00482 2.04906 R9 2.05388 -0.00024 0.00000 -0.00482 -0.00482 2.04906 R10 2.05295 -0.00048 0.00000 -0.00516 -0.00516 2.04779 R11 2.86185 0.00221 0.00000 -0.00674 -0.00674 2.85510 R12 2.48935 -0.00123 0.00000 0.02145 0.02145 2.51080 R13 2.03377 0.00027 0.00000 0.00185 0.00185 2.03562 R14 2.02837 -0.00011 0.00000 -0.00029 -0.00029 2.02809 R15 2.03135 0.00009 0.00000 0.00004 0.00004 2.03140 A1 2.07517 0.00084 0.00000 0.00397 0.00396 2.07913 A2 2.17439 0.00028 0.00000 -0.00699 -0.00701 2.16738 A3 2.03363 -0.00112 0.00000 0.00303 0.00301 2.03664 A4 2.13026 -0.00014 0.00000 0.00993 0.00786 2.13812 A5 2.12025 0.00056 0.00000 -0.00727 -0.00934 2.11091 A6 2.03264 -0.00042 0.00000 -0.00176 -0.00384 2.02879 A7 1.96733 -0.00107 0.00000 -0.02960 -0.02954 1.93778 A8 1.91189 0.00035 0.00000 0.01256 0.01256 1.92445 A9 1.90766 0.00060 0.00000 0.01070 0.01068 1.91834 A10 1.90409 0.00012 0.00000 0.00787 0.00793 1.91201 A11 1.90031 0.00009 0.00000 0.00731 0.00735 1.90765 A12 1.87002 -0.00006 0.00000 -0.00792 -0.00801 1.86201 A13 1.90031 0.00009 0.00000 0.00731 0.00735 1.90765 A14 1.90409 0.00012 0.00000 0.00787 0.00793 1.91201 A15 1.96733 -0.00107 0.00000 -0.02960 -0.02954 1.93778 A16 1.87002 -0.00006 0.00000 -0.00792 -0.00801 1.86201 A17 1.90766 0.00060 0.00000 0.01070 0.01068 1.91834 A18 1.91189 0.00035 0.00000 0.01256 0.01256 1.92445 A19 2.17439 0.00028 0.00000 -0.00699 -0.00701 2.16738 A20 2.03363 -0.00112 0.00000 0.00303 0.00301 2.03664 A21 2.07517 0.00084 0.00000 0.00397 0.00396 2.07913 A22 2.12025 0.00056 0.00000 -0.00727 -0.00934 2.11091 A23 2.13026 -0.00014 0.00000 0.00993 0.00786 2.13812 A24 2.03264 -0.00042 0.00000 -0.00176 -0.00384 2.02879 D1 3.13023 0.00030 0.00000 0.06186 0.06177 -3.09119 D2 -0.00233 -0.00016 0.00000 -0.06264 -0.06254 -0.06487 D3 -0.01109 0.00009 0.00000 0.05205 0.05196 0.04087 D4 3.13954 -0.00037 0.00000 -0.07245 -0.07236 3.06719 D5 2.98873 -0.00030 0.00000 -0.03598 -0.03599 2.95274 D6 0.86524 0.00002 0.00000 -0.03497 -0.03491 0.83032 D7 -1.17877 -0.00047 0.00000 -0.03881 -0.03886 -1.21763 D8 -0.15259 -0.00050 0.00000 -0.04558 -0.04559 -0.19818 D9 -2.27609 -0.00018 0.00000 -0.04457 -0.04451 -2.32059 D10 1.96310 -0.00067 0.00000 -0.04841 -0.04846 1.91464 D11 -1.02172 0.00013 0.00000 -0.00077 -0.00077 -1.02250 D12 1.01369 0.00018 0.00000 -0.00178 -0.00177 1.01192 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10618 -0.00005 0.00000 0.00101 0.00100 1.10718 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01369 -0.00018 0.00000 0.00178 0.00177 -1.01192 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10618 0.00005 0.00000 -0.00101 -0.00100 -1.10718 D19 1.02172 -0.00013 0.00000 0.00077 0.00077 1.02250 D20 -2.98873 0.00030 0.00000 0.03598 0.03599 -2.95274 D21 0.15259 0.00050 0.00000 0.04558 0.04559 0.19818 D22 1.17877 0.00047 0.00000 0.03881 0.03886 1.21763 D23 -1.96310 0.00067 0.00000 0.04841 0.04846 -1.91464 D24 -0.86524 -0.00002 0.00000 0.03497 0.03491 -0.83032 D25 2.27609 0.00018 0.00000 0.04457 0.04451 2.32059 D26 -3.13954 0.00037 0.00000 0.07245 0.07236 -3.06719 D27 0.01109 -0.00009 0.00000 -0.05205 -0.05196 -0.04087 D28 0.00233 0.00016 0.00000 0.06264 0.06254 0.06487 D29 -3.13023 -0.00030 0.00000 -0.06186 -0.06177 3.09119 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.071158 0.001800 NO RMS Displacement 0.025422 0.001200 NO Predicted change in Energy=-5.774205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059691 3.748832 -0.053021 2 6 0 0.263345 3.780284 0.064964 3 1 0 -1.598757 4.675367 -0.159366 4 1 0 0.859023 2.887702 0.128383 5 1 0 0.801692 4.706169 -0.003696 6 6 0 -1.881287 2.480919 -0.060839 7 6 0 -3.383535 2.795441 0.058056 8 1 0 -1.580614 1.833853 0.754751 9 1 0 -1.701874 1.930241 -0.977520 10 1 0 -3.562948 3.346119 0.974736 11 1 0 -3.684208 3.442507 -0.757535 12 6 0 -4.205131 1.527528 0.050238 13 6 0 -5.528167 1.496076 -0.067748 14 1 0 -3.666064 0.600993 0.156583 15 1 0 -6.066514 0.570191 0.000912 16 1 0 -6.123845 2.388658 -0.131166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328659 0.000000 3 H 1.077203 2.078202 0.000000 4 H 2.110904 1.074968 3.052741 0.000000 5 H 2.093722 1.073217 2.405689 1.824158 0.000000 6 C 1.510856 2.510701 2.214753 2.776792 3.486169 7 C 2.514268 3.777526 2.601312 4.244144 4.601176 8 H 2.142662 2.768498 2.984985 2.730341 3.807994 9 H 2.138777 2.893357 2.866308 2.949228 3.862894 10 H 2.735829 3.956855 2.628904 4.525515 4.675163 11 H 2.734642 4.046452 2.495367 4.661932 4.721061 12 C 3.852097 5.004239 4.092188 5.244219 5.930847 13 C 5.004239 6.227105 5.055348 6.539976 7.097599 14 H 4.092188 5.055348 4.579749 5.070133 6.069514 15 H 5.930847 7.097599 6.069514 7.304120 8.017392 16 H 5.244219 6.539976 5.070133 7.005488 7.304120 6 7 8 9 10 6 C 0.000000 7 C 1.539419 0.000000 8 H 1.083645 2.158834 0.000000 9 H 1.084314 2.156148 1.739183 0.000000 10 H 2.156148 1.084314 2.502996 3.046245 0.000000 11 H 2.158834 1.083645 3.049571 2.502996 1.739183 12 C 2.514268 1.510856 2.734642 2.735829 2.138777 13 C 3.777526 2.510701 4.046452 3.956855 2.893357 14 H 2.601312 2.214753 2.495367 2.628904 2.866308 15 H 4.601176 3.486169 4.721061 4.675163 3.862894 16 H 4.244144 2.776792 4.661932 4.525515 2.949228 11 12 13 14 15 11 H 0.000000 12 C 2.142662 0.000000 13 C 2.768498 1.328659 0.000000 14 H 2.984985 1.077203 2.078202 0.000000 15 H 3.807994 2.093722 1.073217 2.405689 0.000000 16 H 2.730341 2.110904 1.074968 3.052741 1.824158 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572720 1.110652 -0.051630 2 6 0 2.895756 1.142104 0.066356 3 1 0 1.033654 2.037187 -0.157975 4 1 0 3.491434 0.249522 0.129774 5 1 0 3.434103 2.067989 -0.002304 6 6 0 0.751124 -0.157261 -0.059448 7 6 0 -0.751124 0.157261 0.059448 8 1 0 1.051797 -0.804327 0.756143 9 1 0 0.930537 -0.707939 -0.976128 10 1 0 -0.930537 0.707939 0.976128 11 1 0 -1.051797 0.804327 -0.756143 12 6 0 -1.572720 -1.110652 0.051630 13 6 0 -2.895756 -1.142104 -0.066356 14 1 0 -1.033654 -2.037187 0.157975 15 1 0 -3.434103 -2.067989 0.002304 16 1 0 -3.491434 -0.249522 -0.129774 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6879929 1.2894924 1.2338971 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4992682936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684357937 A.U. after 11 cycles Convg = 0.2069D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022651665 -0.000002075 0.003267121 2 6 -0.014769872 0.002507205 -0.010363307 3 1 0.000202965 -0.001112194 -0.000344695 4 1 -0.001294556 -0.000288729 0.003222487 5 1 0.000602710 0.000284281 0.003727543 6 6 -0.001887007 0.004332931 0.000094725 7 6 0.001887007 -0.004332931 -0.000094725 8 1 0.000233251 0.000370084 0.001786366 9 1 -0.000759492 0.000595038 -0.002251800 10 1 0.000759492 -0.000595038 0.002251800 11 1 -0.000233251 -0.000370084 -0.001786366 12 6 -0.022651665 0.000002075 -0.003267121 13 6 0.014769872 -0.002507205 0.010363307 14 1 -0.000202965 0.001112194 0.000344695 15 1 -0.000602710 -0.000284281 -0.003727543 16 1 0.001294556 0.000288729 -0.003222487 ------------------------------------------------------------------- Cartesian Forces: Max 0.022651665 RMS 0.006175262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015640143 RMS 0.003566913 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 19 18 DE= 1.31D-03 DEPred=-5.77D-04 R=-2.27D+00 Trust test=-2.27D+00 RLast= 2.38D-01 DXMaxT set to 1.19D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.05561 0.00003 0.00237 0.00237 0.01241 Eigenvalues --- 0.02151 0.02681 0.02720 0.02773 0.04074 Eigenvalues --- 0.04105 0.04821 0.05328 0.07670 0.08966 Eigenvalues --- 0.10646 0.12615 0.12648 0.13928 0.16000 Eigenvalues --- 0.16000 0.16000 0.16307 0.16975 0.21023 Eigenvalues --- 0.21905 0.22000 0.28295 0.28519 0.32305 Eigenvalues --- 0.34508 0.37116 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37325 0.38048 Eigenvalues --- 0.53930 0.706401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.56189783D-02 EMin=-5.56104895D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.97D-01 in eigenvector direction. Step.Grad= -2.04D-04. Quartic linear search produced a step of -0.90495. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04187961 RMS(Int)= 0.00087080 Iteration 2 RMS(Cart)= 0.00116559 RMS(Int)= 0.00044678 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00044678 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51080 -0.01564 -0.01941 -0.00687 -0.02628 2.48452 R2 2.03562 -0.00102 -0.00167 -0.00148 -0.00315 2.03246 R3 2.85510 0.00518 0.00610 0.00376 0.00986 2.86497 R4 2.03140 -0.00029 -0.00004 0.00014 0.00010 2.03150 R5 2.02809 0.00031 0.00026 0.00242 0.00268 2.03077 R6 2.90908 0.00356 0.00637 0.00530 0.01167 2.92075 R7 2.04779 0.00119 0.00467 0.01237 0.01704 2.06483 R8 2.04906 0.00148 0.00437 0.01325 0.01762 2.06667 R9 2.04906 0.00148 0.00437 0.01325 0.01762 2.06667 R10 2.04779 0.00119 0.00467 0.01237 0.01704 2.06483 R11 2.85510 0.00518 0.00610 0.00376 0.00986 2.86497 R12 2.51080 -0.01564 -0.01941 -0.00687 -0.02628 2.48452 R13 2.03562 -0.00102 -0.00167 -0.00148 -0.00315 2.03246 R14 2.02809 0.00031 0.00026 0.00242 0.00268 2.03077 R15 2.03140 -0.00029 -0.00004 0.00014 0.00010 2.03150 A1 2.07913 -0.00096 -0.00358 0.01855 0.01497 2.09409 A2 2.16738 0.00275 0.00634 -0.00807 -0.00173 2.16565 A3 2.03664 -0.00179 -0.00273 -0.01047 -0.01320 2.02344 A4 2.13812 -0.00180 -0.00711 -0.01816 -0.02387 2.11425 A5 2.11091 0.00210 0.00845 0.00474 0.01459 2.12551 A6 2.02879 0.00026 0.00348 0.00854 0.01342 2.04221 A7 1.93778 0.00786 0.02673 0.03797 0.06493 2.00271 A8 1.92445 -0.00270 -0.01137 -0.01733 -0.02886 1.89558 A9 1.91834 -0.00237 -0.00967 -0.02093 -0.03070 1.88765 A10 1.91201 -0.00256 -0.00717 -0.00555 -0.01248 1.89954 A11 1.90765 -0.00256 -0.00665 -0.00672 -0.01303 1.89463 A12 1.86201 0.00205 0.00725 0.01135 0.01819 1.88020 A13 1.90765 -0.00256 -0.00665 -0.00672 -0.01303 1.89463 A14 1.91201 -0.00256 -0.00717 -0.00555 -0.01248 1.89954 A15 1.93778 0.00786 0.02673 0.03797 0.06493 2.00271 A16 1.86201 0.00205 0.00725 0.01135 0.01819 1.88020 A17 1.91834 -0.00237 -0.00967 -0.02093 -0.03070 1.88765 A18 1.92445 -0.00270 -0.01137 -0.01733 -0.02886 1.89558 A19 2.16738 0.00275 0.00634 -0.00807 -0.00173 2.16565 A20 2.03664 -0.00179 -0.00273 -0.01047 -0.01320 2.02344 A21 2.07913 -0.00096 -0.00358 0.01855 0.01497 2.09409 A22 2.11091 0.00210 0.00845 0.00474 0.01459 2.12551 A23 2.13812 -0.00180 -0.00711 -0.01816 -0.02387 2.11425 A24 2.02879 0.00026 0.00348 0.00854 0.01342 2.04221 D1 -3.09119 -0.00302 -0.05590 0.02682 -0.02909 -3.12028 D2 -0.06487 0.00299 0.05660 -0.02490 0.03162 -0.03325 D3 0.04087 -0.00265 -0.04702 0.02820 -0.01874 0.02213 D4 3.06719 0.00336 0.06548 -0.02352 0.04197 3.10916 D5 2.95274 -0.00068 0.03257 -0.00817 0.02446 2.97720 D6 0.83032 -0.00088 0.03160 -0.01483 0.01711 0.84743 D7 -1.21763 -0.00034 0.03517 -0.00572 0.02914 -1.18849 D8 -0.19818 -0.00031 0.04125 -0.00668 0.03457 -0.16361 D9 -2.32059 -0.00051 0.04028 -0.01335 0.02721 -2.29338 D10 1.91464 0.00003 0.04385 -0.00423 0.03925 1.95389 D11 -1.02250 0.00040 0.00070 -0.00615 -0.00542 -1.02791 D12 1.01192 -0.00005 0.00160 0.00052 0.00205 1.01397 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10718 0.00045 -0.00090 -0.00666 -0.00747 1.09971 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01192 0.00005 -0.00160 -0.00052 -0.00205 -1.01397 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10718 -0.00045 0.00090 0.00666 0.00747 -1.09971 D19 1.02250 -0.00040 -0.00070 0.00615 0.00542 1.02791 D20 -2.95274 0.00068 -0.03257 0.00817 -0.02446 -2.97720 D21 0.19818 0.00031 -0.04125 0.00668 -0.03457 0.16361 D22 1.21763 0.00034 -0.03517 0.00572 -0.02914 1.18849 D23 -1.91464 -0.00003 -0.04385 0.00423 -0.03925 -1.95389 D24 -0.83032 0.00088 -0.03160 0.01483 -0.01711 -0.84743 D25 2.32059 0.00051 -0.04028 0.01335 -0.02721 2.29338 D26 -3.06719 -0.00336 -0.06548 0.02352 -0.04197 -3.10916 D27 -0.04087 0.00265 0.04702 -0.02820 0.01874 -0.02213 D28 0.06487 -0.00299 -0.05660 0.02490 -0.03162 0.03325 D29 3.09119 0.00302 0.05590 -0.02682 0.02909 3.12028 Item Value Threshold Converged? Maximum Force 0.015640 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.106285 0.001800 NO RMS Displacement 0.041797 0.001200 NO Predicted change in Energy=-4.881096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028164 3.778379 -0.055659 2 6 0 0.282815 3.788473 0.043345 3 1 0 -1.567565 4.704556 -0.145187 4 1 0 0.842007 2.873067 0.114114 5 1 0 0.846108 4.702953 0.007657 6 6 0 -1.870729 2.517999 -0.052506 7 6 0 -3.394093 2.758361 0.049723 8 1 0 -1.555723 1.890097 0.784406 9 1 0 -1.666239 1.969107 -0.976056 10 1 0 -3.598583 3.307253 0.973273 11 1 0 -3.709099 3.386263 -0.787189 12 6 0 -4.236658 1.497981 0.052876 13 6 0 -5.547637 1.487887 -0.046128 14 1 0 -3.697257 0.571804 0.142404 15 1 0 -6.110930 0.573407 -0.010440 16 1 0 -6.106829 2.403293 -0.116898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314751 0.000000 3 H 1.075534 2.073321 0.000000 4 H 2.084695 1.075022 3.037701 0.000000 5 H 2.090871 1.074638 2.418508 1.832985 0.000000 6 C 1.516075 2.502208 2.209419 2.740944 3.486954 7 C 2.578597 3.818484 2.676167 4.238142 4.665030 8 H 2.132988 2.744672 2.964028 2.676683 3.779456 9 H 2.127847 2.854485 2.860552 2.880437 3.841027 10 H 2.808508 4.020148 2.707110 4.543733 4.757696 11 H 2.806475 4.097187 2.595425 4.667792 4.807843 12 C 3.937820 5.066763 4.176770 5.261887 6.009026 13 C 5.066763 6.268563 5.118374 6.540027 7.156781 14 H 4.176770 5.118374 4.658104 5.089355 6.142208 15 H 6.009026 7.156781 6.142208 7.324430 8.090355 16 H 5.261887 6.540027 5.089355 6.968528 7.324430 6 7 8 9 10 6 C 0.000000 7 C 1.545594 0.000000 8 H 1.092662 2.161769 0.000000 9 H 1.093637 2.158848 1.765696 0.000000 10 H 2.158848 1.093637 2.493447 3.053599 0.000000 11 H 2.161769 1.092662 3.057033 2.493447 1.765696 12 C 2.578597 1.516075 2.806475 2.808508 2.127847 13 C 3.818484 2.502208 4.097187 4.020148 2.854485 14 H 2.676167 2.209419 2.595425 2.707110 2.860552 15 H 4.665030 3.486954 4.807843 4.757696 3.841027 16 H 4.238142 2.740944 4.667792 4.543733 2.880437 11 12 13 14 15 11 H 0.000000 12 C 2.132988 0.000000 13 C 2.744672 1.314751 0.000000 14 H 2.964028 1.075534 2.073321 0.000000 15 H 3.779456 2.090871 1.074638 2.418508 0.000000 16 H 2.676683 2.084695 1.075022 3.037701 1.832985 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604247 1.140199 -0.054268 2 6 0 2.915226 1.150293 0.044737 3 1 0 1.064846 2.066376 -0.143796 4 1 0 3.474418 0.234887 0.115506 5 1 0 3.478519 2.064773 0.009048 6 6 0 0.761682 -0.120181 -0.051115 7 6 0 -0.761682 0.120181 0.051115 8 1 0 1.076688 -0.748083 0.785797 9 1 0 0.966172 -0.669073 -0.974665 10 1 0 -0.966172 0.669073 0.974665 11 1 0 -1.076688 0.748083 -0.785797 12 6 0 -1.604247 -1.140199 0.054268 13 6 0 -2.915226 -1.150293 -0.044737 14 1 0 -1.064846 -2.066376 0.143796 15 1 0 -3.478519 -2.064773 -0.009048 16 1 0 -3.474418 -0.234887 -0.115506 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1623230 1.2620559 1.2103436 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7162873901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.684715226 A.U. after 11 cycles Convg = 0.2162D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006314892 0.003153775 0.002517970 2 6 0.000566939 0.000403031 -0.004278105 3 1 0.000585839 0.001327884 -0.000637796 4 1 0.001585769 0.000901649 0.001888596 5 1 -0.000222248 -0.001434280 0.001493525 6 6 0.001401555 -0.013642853 -0.001760459 7 6 -0.001401555 0.013642853 0.001760459 8 1 -0.001568494 0.000857574 -0.004823808 9 1 -0.001632547 0.000361804 0.004803462 10 1 0.001632547 -0.000361804 -0.004803462 11 1 0.001568494 -0.000857574 0.004823808 12 6 0.006314892 -0.003153775 -0.002517970 13 6 -0.000566939 -0.000403031 0.004278105 14 1 -0.000585839 -0.001327884 0.000637796 15 1 0.000222248 0.001434280 -0.001493525 16 1 -0.001585769 -0.000901649 -0.001888596 ------------------------------------------------------------------- Cartesian Forces: Max 0.013642853 RMS 0.003720553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010531193 RMS 0.002689007 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 19 20 18 DE= 9.51D-04 DEPred=-4.88D-04 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.31D-01 DXMaxT set to 5.95D-02 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.97790. Iteration 1 RMS(Cart)= 0.02483962 RMS(Int)= 0.00035710 Iteration 2 RMS(Cart)= 0.00053459 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000384 ClnCor: largest displacement from symmetrization is 5.69D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48452 0.00186 0.00472 0.00000 0.00472 2.48924 R2 2.03246 0.00090 0.00128 0.00000 0.00128 2.03374 R3 2.86497 0.00150 -0.00305 0.00000 -0.00305 2.86192 R4 2.03150 0.00018 -0.00014 0.00000 -0.00014 2.03136 R5 2.03077 -0.00139 -0.00234 0.00000 -0.00234 2.02843 R6 2.92075 -0.00421 -0.00453 0.00000 -0.00453 2.91622 R7 2.06483 -0.00464 -0.01162 0.00000 -0.01162 2.05322 R8 2.06667 -0.00454 -0.01251 0.00000 -0.01251 2.05416 R9 2.06667 -0.00454 -0.01251 0.00000 -0.01251 2.05416 R10 2.06483 -0.00464 -0.01162 0.00000 -0.01162 2.05322 R11 2.86497 0.00150 -0.00305 0.00000 -0.00305 2.86192 R12 2.48452 0.00186 0.00472 0.00000 0.00472 2.48924 R13 2.03246 0.00090 0.00128 0.00000 0.00128 2.03374 R14 2.03077 -0.00139 -0.00234 0.00000 -0.00234 2.02843 R15 2.03150 0.00018 -0.00014 0.00000 -0.00014 2.03136 A1 2.09409 -0.00152 -0.01850 0.00000 -0.01850 2.07559 A2 2.16565 0.00069 0.00854 0.00000 0.00854 2.17419 A3 2.02344 0.00082 0.00996 0.00000 0.00996 2.03340 A4 2.11425 0.00215 0.01566 0.00000 0.01567 2.12992 A5 2.12551 -0.00028 -0.00514 0.00000 -0.00513 2.12038 A6 2.04221 -0.00174 -0.00936 0.00000 -0.00935 2.03286 A7 2.00271 -0.01053 -0.03461 0.00000 -0.03461 1.96811 A8 1.89558 0.00400 0.01594 0.00000 0.01595 1.91153 A9 1.88765 0.00436 0.01957 0.00000 0.01957 1.90722 A10 1.89954 0.00248 0.00445 0.00000 0.00445 1.90398 A11 1.89463 0.00234 0.00555 0.00000 0.00555 1.90018 A12 1.88020 -0.00232 -0.00996 0.00000 -0.00995 1.87025 A13 1.89463 0.00234 0.00555 0.00000 0.00555 1.90018 A14 1.89954 0.00248 0.00445 0.00000 0.00445 1.90398 A15 2.00271 -0.01053 -0.03461 0.00000 -0.03461 1.96811 A16 1.88020 -0.00232 -0.00996 0.00000 -0.00995 1.87025 A17 1.88765 0.00436 0.01957 0.00000 0.01957 1.90722 A18 1.89558 0.00400 0.01594 0.00000 0.01595 1.91153 A19 2.16565 0.00069 0.00854 0.00000 0.00854 2.17419 A20 2.02344 0.00082 0.00996 0.00000 0.00996 2.03340 A21 2.09409 -0.00152 -0.01850 0.00000 -0.01850 2.07559 A22 2.12551 -0.00028 -0.00514 0.00000 -0.00513 2.12038 A23 2.11425 0.00215 0.01566 0.00000 0.01567 2.12992 A24 2.04221 -0.00174 -0.00936 0.00000 -0.00935 2.03286 D1 -3.12028 -0.00152 -0.03196 0.00000 -0.03196 3.13095 D2 -0.03325 0.00130 0.03024 0.00000 0.03024 -0.00301 D3 0.02213 -0.00167 -0.03248 0.00000 -0.03248 -0.01035 D4 3.10916 0.00115 0.02971 0.00000 0.02971 3.13887 D5 2.97720 -0.00038 0.01128 0.00000 0.01128 2.98848 D6 0.84743 0.00061 0.01741 0.00000 0.01741 0.86484 D7 -1.18849 -0.00114 0.00951 0.00000 0.00951 -1.17898 D8 -0.16361 -0.00052 0.01078 0.00000 0.01078 -0.15284 D9 -2.29338 0.00047 0.01691 0.00000 0.01691 -2.27647 D10 1.95389 -0.00129 0.00901 0.00000 0.00901 1.96290 D11 -1.02791 0.00029 0.00605 0.00000 0.00605 -1.02186 D12 1.01397 0.00019 -0.00028 0.00000 -0.00028 1.01369 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09971 0.00011 0.00633 0.00000 0.00633 1.10604 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01397 -0.00019 0.00028 0.00000 0.00028 -1.01369 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09971 -0.00011 -0.00633 0.00000 -0.00633 -1.10604 D19 1.02791 -0.00029 -0.00605 0.00000 -0.00605 1.02186 D20 -2.97720 0.00038 -0.01128 0.00000 -0.01128 -2.98848 D21 0.16361 0.00052 -0.01078 0.00000 -0.01078 0.15284 D22 1.18849 0.00114 -0.00951 0.00000 -0.00951 1.17898 D23 -1.95389 0.00129 -0.00901 0.00000 -0.00901 -1.96290 D24 -0.84743 -0.00061 -0.01741 0.00000 -0.01741 -0.86484 D25 2.29338 -0.00047 -0.01691 0.00000 -0.01691 2.27647 D26 -3.10916 -0.00115 -0.02971 0.00000 -0.02971 -3.13887 D27 -0.02213 0.00167 0.03248 0.00000 0.03248 0.01035 D28 0.03325 -0.00130 -0.03024 0.00000 -0.03024 0.00301 D29 3.12028 0.00152 0.03196 0.00000 0.03196 -3.13095 Item Value Threshold Converged? Maximum Force 0.010531 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.062106 0.001800 NO RMS Displacement 0.024965 0.001200 NO Predicted change in Energy=-2.749514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039983 3.758120 -0.057826 2 6 0 0.274227 3.784809 0.027543 3 1 0 -1.575452 4.688343 -0.136474 4 1 0 0.858131 2.886780 0.117610 5 1 0 0.818057 4.710190 0.017489 6 6 0 -1.875963 2.495300 -0.053704 7 6 0 -3.388859 2.781060 0.050921 8 1 0 -1.575331 1.863553 0.777578 9 1 0 -1.686029 1.936242 -0.966385 10 1 0 -3.578793 3.340118 0.963601 11 1 0 -3.689491 3.412807 -0.780361 12 6 0 -4.224839 1.518240 0.055043 13 6 0 -5.539049 1.491551 -0.030327 14 1 0 -3.689369 0.588017 0.133691 15 1 0 -6.082879 0.566170 -0.020272 16 1 0 -6.122953 2.389580 -0.120393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317250 0.000000 3 H 1.076210 2.065088 0.000000 4 H 2.095912 1.074947 3.038505 0.000000 5 H 2.089120 1.073398 2.398555 1.826597 0.000000 6 C 1.514461 2.508536 2.215083 2.767286 3.488345 7 C 2.546309 3.798192 2.638425 4.248829 4.628261 8 H 2.138663 2.770314 2.968994 2.721082 3.795969 9 H 2.135905 2.871880 2.876636 2.924263 3.864355 10 H 2.768320 3.989952 2.653535 4.539549 4.701543 11 H 2.767886 4.062285 2.551615 4.665182 4.757915 12 C 3.895267 5.037825 4.135877 5.264351 5.968312 13 C 5.037825 6.249525 5.093215 6.549233 7.125638 14 H 4.135877 5.093215 4.621071 5.095520 6.109231 15 H 5.968312 7.125638 6.109231 7.319963 8.049673 16 H 5.264351 6.549233 5.095520 7.002812 7.319963 6 7 8 9 10 6 C 0.000000 7 C 1.543198 0.000000 8 H 1.086515 2.158410 0.000000 9 H 1.087017 2.155981 1.748984 0.000000 10 H 2.155981 1.087017 2.495738 3.046024 0.000000 11 H 2.158410 1.086515 3.049104 2.495738 1.748984 12 C 2.546309 1.514461 2.767886 2.768320 2.135905 13 C 3.798192 2.508536 4.062285 3.989952 2.871880 14 H 2.638425 2.215083 2.551615 2.653535 2.876636 15 H 4.628261 3.488345 4.757915 4.701543 3.864355 16 H 4.248829 2.767286 4.665182 4.539549 2.924263 11 12 13 14 15 11 H 0.000000 12 C 2.138663 0.000000 13 C 2.770314 1.317250 0.000000 14 H 2.968994 1.076210 2.065088 0.000000 15 H 3.795969 2.089120 1.073398 2.398555 0.000000 16 H 2.721082 2.095912 1.074947 3.038505 1.826597 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592428 1.119940 -0.056435 2 6 0 2.906638 1.146629 0.028935 3 1 0 1.056958 2.050163 -0.135082 4 1 0 3.490542 0.248600 0.119001 5 1 0 3.450468 2.072010 0.018880 6 6 0 0.756448 -0.142880 -0.052312 7 6 0 -0.756448 0.142880 0.052312 8 1 0 1.057080 -0.774627 0.778970 9 1 0 0.946382 -0.701938 -0.964993 10 1 0 -0.946382 0.701938 0.964993 11 1 0 -1.057080 0.774627 -0.778970 12 6 0 -1.592428 -1.119940 0.056435 13 6 0 -2.906638 -1.146629 -0.028935 14 1 0 -1.056958 -2.050163 0.135082 15 1 0 -3.450468 -2.072010 -0.018880 16 1 0 -3.490542 -0.248600 -0.119001 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0322501 1.2748109 1.2211950 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1863882253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685666304 A.U. after 10 cycles Convg = 0.6596D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003048543 0.002177798 0.000970774 2 6 -0.001758447 0.000415152 0.000772584 3 1 -0.000882581 -0.000248867 -0.000862824 4 1 0.000205251 0.000012346 -0.000168367 5 1 0.000364249 -0.000374782 -0.000226827 6 6 -0.000987034 -0.003238196 -0.000811788 7 6 0.000987034 0.003238196 0.000811788 8 1 -0.000138935 0.000218525 -0.000536656 9 1 -0.000639988 0.000157513 0.000169883 10 1 0.000639988 -0.000157513 -0.000169883 11 1 0.000138935 -0.000218525 0.000536656 12 6 -0.003048543 -0.002177798 -0.000970774 13 6 0.001758447 -0.000415152 -0.000772584 14 1 0.000882581 0.000248867 0.000862824 15 1 -0.000364249 0.000374782 0.000226827 16 1 -0.000205251 -0.000012346 0.000168367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238196 RMS 0.001185998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002190367 RMS 0.000616540 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 Update second derivatives using D2CorX and points 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 19 20 18 21 Use linear search instead of GDIIS. Eigenvalues --- -0.00223 0.00237 0.00237 0.01054 0.01241 Eigenvalues --- 0.02681 0.02682 0.02770 0.03824 0.03925 Eigenvalues --- 0.04238 0.05208 0.05307 0.09219 0.09223 Eigenvalues --- 0.12722 0.12788 0.13253 0.14056 0.15760 Eigenvalues --- 0.16000 0.16000 0.16000 0.20281 0.21965 Eigenvalues --- 0.22000 0.24394 0.27348 0.28519 0.33628 Eigenvalues --- 0.35024 0.37073 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37290 0.39011 Eigenvalues --- 0.53930 0.677151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.79772744D-03 EMin=-2.23347709D-03 Quartic linear search produced a step of -0.00016. Maximum step size ( 0.059) exceeded in Quadratic search. -- Step size scaled by 0.108 Iteration 1 RMS(Cart)= 0.00900148 RMS(Int)= 0.00003003 Iteration 2 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48924 -0.00116 0.00000 -0.00026 -0.00026 2.48898 R2 2.03374 0.00029 0.00000 0.00008 0.00008 2.03383 R3 2.86192 0.00219 0.00000 0.00088 0.00088 2.86279 R4 2.03136 0.00009 0.00000 0.00006 0.00006 2.03142 R5 2.02843 -0.00014 0.00000 -0.00005 -0.00005 2.02838 R6 2.91622 -0.00056 0.00000 -0.00013 -0.00013 2.91609 R7 2.05322 -0.00058 0.00000 -0.00027 -0.00027 2.05295 R8 2.05416 -0.00034 0.00000 -0.00011 -0.00011 2.05405 R9 2.05416 -0.00034 0.00000 -0.00011 -0.00011 2.05405 R10 2.05322 -0.00058 0.00000 -0.00027 -0.00027 2.05295 R11 2.86192 0.00219 0.00000 0.00088 0.00088 2.86279 R12 2.48924 -0.00116 0.00000 -0.00026 -0.00026 2.48898 R13 2.03374 0.00029 0.00000 0.00008 0.00008 2.03383 R14 2.02843 -0.00014 0.00000 -0.00005 -0.00005 2.02838 R15 2.03136 0.00009 0.00000 0.00006 0.00006 2.03142 A1 2.07559 0.00079 0.00000 0.00087 0.00087 2.07646 A2 2.17419 0.00029 0.00000 0.00016 0.00016 2.17435 A3 2.03340 -0.00108 0.00000 -0.00103 -0.00103 2.03237 A4 2.12992 -0.00009 0.00000 -0.00010 -0.00010 2.12982 A5 2.12038 0.00054 0.00000 0.00062 0.00062 2.12100 A6 2.03286 -0.00044 0.00000 -0.00051 -0.00051 2.03235 A7 1.96811 -0.00129 0.00000 -0.00073 -0.00073 1.96737 A8 1.91153 0.00044 0.00000 0.00007 0.00007 1.91160 A9 1.90722 0.00069 0.00000 0.00029 0.00029 1.90751 A10 1.90398 0.00018 0.00000 0.00020 0.00020 1.90418 A11 1.90018 0.00015 0.00000 -0.00002 -0.00002 1.90015 A12 1.87025 -0.00011 0.00000 0.00025 0.00025 1.87050 A13 1.90018 0.00015 0.00000 -0.00002 -0.00002 1.90015 A14 1.90398 0.00018 0.00000 0.00020 0.00020 1.90418 A15 1.96811 -0.00129 0.00000 -0.00073 -0.00073 1.96737 A16 1.87025 -0.00011 0.00000 0.00025 0.00025 1.87050 A17 1.90722 0.00069 0.00000 0.00029 0.00029 1.90751 A18 1.91153 0.00044 0.00000 0.00007 0.00007 1.91160 A19 2.17419 0.00029 0.00000 0.00016 0.00016 2.17435 A20 2.03340 -0.00108 0.00000 -0.00103 -0.00103 2.03237 A21 2.07559 0.00079 0.00000 0.00087 0.00087 2.07646 A22 2.12038 0.00054 0.00000 0.00062 0.00062 2.12100 A23 2.12992 -0.00009 0.00000 -0.00010 -0.00010 2.12982 A24 2.03286 -0.00044 0.00000 -0.00051 -0.00051 2.03235 D1 3.13095 0.00026 0.00000 0.00012 0.00012 3.13107 D2 -0.00301 -0.00013 0.00000 -0.00048 -0.00048 -0.00349 D3 -0.01035 0.00006 0.00000 -0.00097 -0.00097 -0.01132 D4 3.13887 -0.00033 0.00000 -0.00157 -0.00157 3.13730 D5 2.98848 -0.00030 0.00000 -0.01655 -0.01655 2.97193 D6 0.86484 0.00003 0.00000 -0.01635 -0.01635 0.84849 D7 -1.17898 -0.00049 0.00000 -0.01686 -0.01686 -1.19584 D8 -0.15284 -0.00050 0.00000 -0.01761 -0.01761 -0.17044 D9 -2.27647 -0.00017 0.00000 -0.01741 -0.01741 -2.29388 D10 1.96290 -0.00068 0.00000 -0.01792 -0.01792 1.94498 D11 -1.02186 0.00013 0.00000 -0.00013 -0.00013 -1.02200 D12 1.01369 0.00018 0.00000 0.00026 0.00026 1.01395 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10604 -0.00005 0.00000 -0.00039 -0.00039 1.10564 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01369 -0.00018 0.00000 -0.00026 -0.00026 -1.01395 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10604 0.00005 0.00000 0.00039 0.00039 -1.10564 D19 1.02186 -0.00013 0.00000 0.00013 0.00013 1.02200 D20 -2.98848 0.00030 0.00000 0.01655 0.01655 -2.97193 D21 0.15284 0.00050 0.00000 0.01761 0.01761 0.17044 D22 1.17898 0.00049 0.00000 0.01686 0.01686 1.19584 D23 -1.96290 0.00068 0.00000 0.01792 0.01792 -1.94498 D24 -0.86484 -0.00003 0.00000 0.01635 0.01635 -0.84849 D25 2.27647 0.00017 0.00000 0.01741 0.01741 2.29388 D26 -3.13887 0.00033 0.00000 0.00157 0.00157 -3.13730 D27 0.01035 -0.00006 0.00000 0.00097 0.00097 0.01132 D28 0.00301 0.00013 0.00000 0.00048 0.00048 0.00349 D29 -3.13095 -0.00026 0.00000 -0.00012 -0.00012 -3.13107 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.026607 0.001800 NO RMS Displacement 0.009003 0.001200 NO Predicted change in Energy=-8.994863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040062 3.757949 -0.063249 2 6 0 0.273389 3.785028 0.031078 3 1 0 -1.575734 4.687335 -0.150553 4 1 0 0.856514 2.887367 0.129823 5 1 0 0.817937 4.709938 0.019530 6 6 0 -1.876510 2.494881 -0.059626 7 6 0 -3.388312 2.781479 0.056842 8 1 0 -1.570527 1.859093 0.766421 9 1 0 -1.693424 1.940285 -0.976348 10 1 0 -3.571398 3.336075 0.973564 11 1 0 -3.694295 3.417267 -0.769204 12 6 0 -4.224760 1.518411 0.060466 13 6 0 -5.538211 1.491332 -0.033861 14 1 0 -3.689088 0.589025 0.147770 15 1 0 -6.082759 0.566422 -0.022313 16 1 0 -6.121336 2.388993 -0.132607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317112 0.000000 3 H 1.076255 2.065528 0.000000 4 H 2.095755 1.074979 3.038804 0.000000 5 H 2.089329 1.073371 2.399813 1.826313 0.000000 6 C 1.514926 2.508938 2.214856 2.767554 3.488952 7 C 2.546015 3.796818 2.638321 4.246773 4.627405 8 H 2.139019 2.765860 2.973184 2.711666 3.793406 9 H 2.136477 2.878600 2.870900 2.936454 3.869068 10 H 2.767783 3.983996 2.659364 4.529861 4.697227 11 H 2.767560 4.064261 2.546389 4.668930 4.759552 12 C 3.895271 5.037039 4.135692 5.262908 5.967941 13 C 5.037039 6.248196 5.092079 6.547382 7.124808 14 H 4.135692 5.092079 4.620757 5.093642 6.108325 15 H 5.967941 7.124808 6.108325 7.318705 8.049229 16 H 5.262908 6.547382 5.093642 7.000546 7.318705 6 7 8 9 10 6 C 0.000000 7 C 1.543129 0.000000 8 H 1.086372 2.158388 0.000000 9 H 1.086957 2.155860 1.748982 0.000000 10 H 2.155860 1.086957 2.495570 3.045844 0.000000 11 H 2.158388 1.086372 3.049007 2.495570 1.748982 12 C 2.546015 1.514926 2.767560 2.767783 2.136477 13 C 3.796818 2.508938 4.064261 3.983996 2.878600 14 H 2.638321 2.214856 2.546389 2.659364 2.870900 15 H 4.627405 3.488952 4.759552 4.697227 3.869068 16 H 4.246773 2.767554 4.668930 4.529861 2.936454 11 12 13 14 15 11 H 0.000000 12 C 2.139019 0.000000 13 C 2.765860 1.317112 0.000000 14 H 2.973184 1.076255 2.065528 0.000000 15 H 3.793406 2.089329 1.073371 2.399813 0.000000 16 H 2.711666 2.095755 1.074979 3.038804 1.826313 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592349 1.119769 -0.061857 2 6 0 2.905800 1.146848 0.032469 3 1 0 1.056677 2.049155 -0.149162 4 1 0 3.488925 0.249187 0.131215 5 1 0 3.450348 2.071758 0.020922 6 6 0 0.755901 -0.143299 -0.058234 7 6 0 -0.755901 0.143299 0.058234 8 1 0 1.061884 -0.779087 0.767812 9 1 0 0.938987 -0.697895 -0.974956 10 1 0 -0.938987 0.697895 0.974956 11 1 0 -1.061884 0.779087 -0.767812 12 6 0 -1.592349 -1.119769 0.061857 13 6 0 -2.905800 -1.146848 -0.032469 14 1 0 -1.056677 -2.049155 0.149162 15 1 0 -3.450348 -2.071758 -0.020922 16 1 0 -3.488925 -0.249187 -0.131215 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9956340 1.2751725 1.2217110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1891914388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685755923 A.U. after 9 cycles Convg = 0.8277D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002688957 0.001917874 0.000915276 2 6 -0.001560664 0.000349572 0.000781715 3 1 -0.000768813 -0.000234696 -0.000902808 4 1 0.000171970 0.000016206 -0.000149271 5 1 0.000315349 -0.000319091 -0.000204035 6 6 -0.000828994 -0.002859718 -0.000778817 7 6 0.000828994 0.002859718 0.000778817 8 1 -0.000079253 0.000165671 -0.000509282 9 1 -0.000622474 0.000176093 0.000106994 10 1 0.000622474 -0.000176093 -0.000106994 11 1 0.000079253 -0.000165671 0.000509282 12 6 -0.002688957 -0.001917874 -0.000915276 13 6 0.001560664 -0.000349572 -0.000781715 14 1 0.000768813 0.000234696 0.000902808 15 1 -0.000315349 0.000319091 0.000204035 16 1 -0.000171970 -0.000016206 0.000149271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859718 RMS 0.001058034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001908769 RMS 0.000552363 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 19 20 18 21 22 DE= -8.96D-05 DEPred=-8.99D-05 R= 9.96D-01 SS= 1.41D+00 RLast= 5.95D-02 DXNew= 1.0000D-01 1.7838D-01 Trust test= 9.96D-01 RLast= 5.95D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00225 0.00237 0.00237 0.00916 0.01242 Eigenvalues --- 0.02681 0.02682 0.02761 0.03902 0.03929 Eigenvalues --- 0.04509 0.05172 0.05308 0.09097 0.09216 Eigenvalues --- 0.11815 0.12783 0.12837 0.13956 0.15710 Eigenvalues --- 0.16000 0.16000 0.16000 0.19788 0.21964 Eigenvalues --- 0.22000 0.24534 0.26647 0.28519 0.33061 Eigenvalues --- 0.34356 0.37061 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.38798 Eigenvalues --- 0.53930 0.713091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-2.85339707D-03 EMin=-2.24817151D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.175 Iteration 1 RMS(Cart)= 0.01514161 RMS(Int)= 0.00008511 Iteration 2 RMS(Cart)= 0.00012225 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48898 -0.00104 0.00000 -0.00031 -0.00031 2.48867 R2 2.03383 0.00025 0.00000 0.00005 0.00005 2.03388 R3 2.86279 0.00191 0.00000 0.00061 0.00061 2.86340 R4 2.03142 0.00007 0.00000 -0.00004 -0.00004 2.03138 R5 2.02838 -0.00011 0.00000 0.00008 0.00008 2.02846 R6 2.91609 -0.00047 0.00000 0.00035 0.00035 2.91644 R7 2.05295 -0.00051 0.00000 -0.00031 -0.00031 2.05264 R8 2.05405 -0.00028 0.00000 -0.00002 -0.00002 2.05404 R9 2.05405 -0.00028 0.00000 -0.00002 -0.00002 2.05404 R10 2.05295 -0.00051 0.00000 -0.00031 -0.00031 2.05264 R11 2.86279 0.00191 0.00000 0.00061 0.00061 2.86340 R12 2.48898 -0.00104 0.00000 -0.00031 -0.00031 2.48867 R13 2.03383 0.00025 0.00000 0.00005 0.00005 2.03388 R14 2.02838 -0.00011 0.00000 0.00008 0.00008 2.02846 R15 2.03142 0.00007 0.00000 -0.00004 -0.00004 2.03138 A1 2.07646 0.00070 0.00000 0.00091 0.00090 2.07737 A2 2.17435 0.00026 0.00000 0.00045 0.00045 2.17480 A3 2.03237 -0.00096 0.00000 -0.00136 -0.00136 2.03101 A4 2.12982 -0.00008 0.00000 0.00006 0.00006 2.12988 A5 2.12100 0.00046 0.00000 0.00044 0.00044 2.12144 A6 2.03235 -0.00038 0.00000 -0.00050 -0.00050 2.03185 A7 1.96737 -0.00115 0.00000 -0.00118 -0.00118 1.96619 A8 1.91160 0.00039 0.00000 -0.00002 -0.00002 1.91158 A9 1.90751 0.00061 0.00000 0.00034 0.00034 1.90785 A10 1.90418 0.00015 0.00000 0.00016 0.00016 1.90434 A11 1.90015 0.00014 0.00000 0.00006 0.00006 1.90022 A12 1.87050 -0.00009 0.00000 0.00074 0.00074 1.87124 A13 1.90015 0.00014 0.00000 0.00006 0.00006 1.90022 A14 1.90418 0.00015 0.00000 0.00016 0.00016 1.90434 A15 1.96737 -0.00115 0.00000 -0.00118 -0.00118 1.96619 A16 1.87050 -0.00009 0.00000 0.00074 0.00074 1.87124 A17 1.90751 0.00061 0.00000 0.00034 0.00034 1.90785 A18 1.91160 0.00039 0.00000 -0.00002 -0.00002 1.91158 A19 2.17435 0.00026 0.00000 0.00045 0.00045 2.17480 A20 2.03237 -0.00096 0.00000 -0.00136 -0.00136 2.03101 A21 2.07646 0.00070 0.00000 0.00091 0.00090 2.07737 A22 2.12100 0.00046 0.00000 0.00044 0.00044 2.12144 A23 2.12982 -0.00008 0.00000 0.00006 0.00006 2.12988 A24 2.03235 -0.00038 0.00000 -0.00050 -0.00050 2.03185 D1 3.13107 0.00023 0.00000 0.00031 0.00031 3.13138 D2 -0.00349 -0.00012 0.00000 -0.00017 -0.00017 -0.00367 D3 -0.01132 0.00004 0.00000 -0.00254 -0.00254 -0.01386 D4 3.13730 -0.00031 0.00000 -0.00302 -0.00303 3.13428 D5 2.97193 -0.00034 0.00000 -0.02742 -0.02742 2.94451 D6 0.84849 -0.00004 0.00000 -0.02681 -0.02681 0.82168 D7 -1.19584 -0.00050 0.00000 -0.02788 -0.02788 -1.22372 D8 -0.17044 -0.00053 0.00000 -0.03021 -0.03020 -0.20065 D9 -2.29388 -0.00022 0.00000 -0.02959 -0.02959 -2.32347 D10 1.94498 -0.00069 0.00000 -0.03067 -0.03067 1.91431 D11 -1.02200 0.00011 0.00000 -0.00030 -0.00030 -1.02229 D12 1.01395 0.00016 0.00000 0.00071 0.00071 1.01466 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.10564 -0.00005 0.00000 -0.00100 -0.00100 1.10464 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01395 -0.00016 0.00000 -0.00071 -0.00071 -1.01466 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10564 0.00005 0.00000 0.00100 0.00100 -1.10464 D19 1.02200 -0.00011 0.00000 0.00030 0.00030 1.02229 D20 -2.97193 0.00034 0.00000 0.02742 0.02742 -2.94451 D21 0.17044 0.00053 0.00000 0.03021 0.03020 0.20065 D22 1.19584 0.00050 0.00000 0.02788 0.02788 1.22372 D23 -1.94498 0.00069 0.00000 0.03067 0.03067 -1.91431 D24 -0.84849 0.00004 0.00000 0.02681 0.02681 -0.82168 D25 2.29388 0.00022 0.00000 0.02959 0.02959 2.32347 D26 -3.13730 0.00031 0.00000 0.00302 0.00303 -3.13428 D27 0.01132 -0.00004 0.00000 0.00254 0.00254 0.01386 D28 0.00349 0.00012 0.00000 0.00017 0.00017 0.00367 D29 -3.13107 -0.00023 0.00000 -0.00031 -0.00031 -3.13138 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.044786 0.001800 NO RMS Displacement 0.015145 0.001200 NO Predicted change in Energy=-1.588176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040290 3.757248 -0.072049 2 6 0 0.271844 3.785143 0.036922 3 1 0 -1.575641 4.685332 -0.174253 4 1 0 0.853732 2.888455 0.150477 5 1 0 0.817079 4.709663 0.022717 6 6 0 -1.877377 2.494214 -0.069607 7 6 0 -3.387445 2.782146 0.066824 8 1 0 -1.562619 1.851648 0.747634 9 1 0 -1.705717 1.947416 -0.993188 10 1 0 -3.559105 3.328944 0.990405 11 1 0 -3.702203 3.424712 -0.750418 12 6 0 -4.224532 1.519112 0.069266 13 6 0 -5.536666 1.491217 -0.039705 14 1 0 -3.689181 0.591028 0.171470 15 1 0 -6.081901 0.566697 -0.025500 16 1 0 -6.118554 2.387905 -0.153260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316947 0.000000 3 H 1.076284 2.065947 0.000000 4 H 2.095623 1.074959 3.039090 0.000000 5 H 2.089473 1.073415 2.400938 1.826051 0.000000 6 C 1.515247 2.509382 2.214270 2.768180 3.489532 7 C 2.545436 3.794377 2.638725 4.243333 4.625505 8 H 2.139164 2.758401 2.979902 2.696353 3.789027 9 H 2.137003 2.889484 2.860727 2.957077 3.876413 10 H 2.767071 3.974093 2.670270 4.513606 4.689754 11 H 2.767046 4.067292 2.538383 4.675010 4.761590 12 C 3.894691 5.035210 4.135320 5.260272 5.966542 13 C 5.035210 6.245539 5.090205 6.544129 7.122666 14 H 4.135320 5.090205 4.620595 5.090841 6.106690 15 H 5.966542 7.122666 6.106690 7.316047 8.047511 16 H 5.260272 6.544129 5.090841 6.996826 7.316047 6 7 8 9 10 6 C 0.000000 7 C 1.543315 0.000000 8 H 1.086208 2.158545 0.000000 9 H 1.086949 2.156063 1.749317 0.000000 10 H 2.156063 1.086949 2.495455 3.046032 0.000000 11 H 2.158545 1.086208 3.049018 2.495455 1.749317 12 C 2.545436 1.515247 2.767046 2.767071 2.137003 13 C 3.794377 2.509382 4.067292 3.974093 2.889484 14 H 2.638725 2.214270 2.538383 2.670270 2.860727 15 H 4.625505 3.489532 4.761590 4.689754 3.876413 16 H 4.243333 2.768180 4.675010 4.513606 2.957077 11 12 13 14 15 11 H 0.000000 12 C 2.139164 0.000000 13 C 2.758401 1.316947 0.000000 14 H 2.979902 1.076284 2.065947 0.000000 15 H 3.789027 2.089473 1.073415 2.400938 0.000000 16 H 2.696353 2.095623 1.074959 3.039090 1.826051 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592121 1.119068 -0.070658 2 6 0 2.904255 1.146963 0.038313 3 1 0 1.056770 2.047152 -0.172862 4 1 0 3.486143 0.250275 0.151869 5 1 0 3.449490 2.071483 0.024109 6 6 0 0.755034 -0.143966 -0.068215 7 6 0 -0.755034 0.143966 0.068215 8 1 0 1.069792 -0.786532 0.749026 9 1 0 0.926694 -0.690764 -0.991797 10 1 0 -0.926694 0.690764 0.991797 11 1 0 -1.069792 0.786532 -0.749026 12 6 0 -1.592121 -1.119068 0.070658 13 6 0 -2.904255 -1.146963 -0.038313 14 1 0 -1.056770 -2.047152 0.172862 15 1 0 -3.449490 -2.071483 -0.024109 16 1 0 -3.486143 -0.250275 -0.151869 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9310665 1.2759363 1.2227850 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2022976327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685914130 A.U. after 10 cycles Convg = 0.1713D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002327393 0.001649684 0.000713123 2 6 -0.001331083 0.000374521 0.000853068 3 1 -0.000644983 -0.000199337 -0.000943002 4 1 0.000147112 -0.000011686 -0.000133241 5 1 0.000252738 -0.000311118 -0.000164952 6 6 -0.000759912 -0.002362794 -0.000642515 7 6 0.000759912 0.002362794 0.000642515 8 1 -0.000000744 0.000063114 -0.000529968 9 1 -0.000633850 0.000207704 0.000079443 10 1 0.000633850 -0.000207704 -0.000079443 11 1 0.000000744 -0.000063114 0.000529968 12 6 -0.002327393 -0.001649684 -0.000713123 13 6 0.001331083 -0.000374521 -0.000853068 14 1 0.000644983 0.000199337 0.000943002 15 1 -0.000252738 0.000311118 0.000164952 16 1 -0.000147112 0.000011686 0.000133241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362794 RMS 0.000916699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001666502 RMS 0.000489634 Search for a local minimum. Step number 23 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 7 9 11 12 13 10 15 14 16 17 19 20 18 21 22 23 DE= -1.58D-04 DEPred=-1.59D-04 R= 9.96D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6818D-01 3.0000D-01 Trust test= 9.96D-01 RLast= 1.00D-01 DXMaxT set to 1.68D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.00260 0.00237 0.00237 0.00354 0.01243 Eigenvalues --- 0.01628 0.02681 0.02681 0.02962 0.03938 Eigenvalues --- 0.03984 0.05298 0.05311 0.08695 0.09204 Eigenvalues --- 0.10808 0.12775 0.12778 0.14038 0.15544 Eigenvalues --- 0.16000 0.16000 0.16000 0.19975 0.21965 Eigenvalues --- 0.22000 0.23843 0.26978 0.28519 0.34121 Eigenvalues --- 0.34881 0.37063 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.38616 Eigenvalues --- 0.53930 0.746681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.10444826D-03 EMin=-2.60122413D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.02554169 RMS(Int)= 0.00024865 Iteration 2 RMS(Cart)= 0.00037972 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000913 ClnCor: largest displacement from symmetrization is 9.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48867 -0.00088 0.00000 -0.00001 -0.00001 2.48866 R2 2.03388 0.00024 0.00000 0.00027 0.00027 2.03415 R3 2.86340 0.00167 0.00000 0.00746 0.00746 2.87086 R4 2.03138 0.00008 0.00000 0.00011 0.00011 2.03149 R5 2.02846 -0.00014 0.00000 -0.00056 -0.00056 2.02790 R6 2.91644 -0.00045 0.00000 -0.00169 -0.00169 2.91476 R7 2.05264 -0.00044 0.00000 -0.00201 -0.00201 2.05063 R8 2.05404 -0.00027 0.00000 -0.00135 -0.00135 2.05268 R9 2.05404 -0.00027 0.00000 -0.00135 -0.00135 2.05268 R10 2.05264 -0.00044 0.00000 -0.00201 -0.00201 2.05063 R11 2.86340 0.00167 0.00000 0.00746 0.00746 2.87086 R12 2.48867 -0.00088 0.00000 -0.00001 -0.00001 2.48866 R13 2.03388 0.00024 0.00000 0.00027 0.00027 2.03415 R14 2.02846 -0.00014 0.00000 -0.00056 -0.00056 2.02790 R15 2.03138 0.00008 0.00000 0.00011 0.00011 2.03149 A1 2.07737 0.00061 0.00000 0.00655 0.00654 2.08391 A2 2.17480 0.00020 0.00000 -0.00113 -0.00114 2.17366 A3 2.03101 -0.00081 0.00000 -0.00540 -0.00541 2.02560 A4 2.12988 -0.00009 0.00000 -0.00267 -0.00267 2.12720 A5 2.12144 0.00041 0.00000 0.00348 0.00348 2.12492 A6 2.03185 -0.00032 0.00000 -0.00078 -0.00078 2.03107 A7 1.96619 -0.00094 0.00000 -0.00414 -0.00415 1.96204 A8 1.91158 0.00034 0.00000 -0.00047 -0.00047 1.91111 A9 1.90785 0.00051 0.00000 0.00098 0.00098 1.90883 A10 1.90434 0.00012 0.00000 0.00035 0.00035 1.90468 A11 1.90022 0.00009 0.00000 -0.00045 -0.00045 1.89977 A12 1.87124 -0.00009 0.00000 0.00414 0.00414 1.87537 A13 1.90022 0.00009 0.00000 -0.00045 -0.00045 1.89977 A14 1.90434 0.00012 0.00000 0.00035 0.00035 1.90468 A15 1.96619 -0.00094 0.00000 -0.00414 -0.00415 1.96204 A16 1.87124 -0.00009 0.00000 0.00414 0.00414 1.87537 A17 1.90785 0.00051 0.00000 0.00098 0.00098 1.90883 A18 1.91158 0.00034 0.00000 -0.00047 -0.00047 1.91111 A19 2.17480 0.00020 0.00000 -0.00113 -0.00114 2.17366 A20 2.03101 -0.00081 0.00000 -0.00540 -0.00541 2.02560 A21 2.07737 0.00061 0.00000 0.00655 0.00654 2.08391 A22 2.12144 0.00041 0.00000 0.00348 0.00348 2.12492 A23 2.12988 -0.00009 0.00000 -0.00267 -0.00267 2.12720 A24 2.03185 -0.00032 0.00000 -0.00078 -0.00078 2.03107 D1 3.13138 0.00020 0.00000 -0.00313 -0.00314 3.12824 D2 -0.00367 -0.00011 0.00000 -0.00893 -0.00894 -0.01261 D3 -0.01386 0.00006 0.00000 0.00658 0.00659 -0.00727 D4 3.13428 -0.00025 0.00000 0.00078 0.00079 3.13507 D5 2.94451 -0.00041 0.00000 -0.05240 -0.05239 2.89212 D6 0.82168 -0.00017 0.00000 -0.04973 -0.04972 0.77196 D7 -1.22372 -0.00056 0.00000 -0.05502 -0.05501 -1.27873 D8 -0.20065 -0.00055 0.00000 -0.04291 -0.04292 -0.24357 D9 -2.32347 -0.00030 0.00000 -0.04024 -0.04025 -2.36373 D10 1.91431 -0.00069 0.00000 -0.04553 -0.04554 1.86876 D11 -1.02229 0.00010 0.00000 -0.00178 -0.00178 -1.02407 D12 1.01466 0.00011 0.00000 0.00311 0.00311 1.01777 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10464 -0.00001 0.00000 -0.00489 -0.00489 1.09975 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01466 -0.00011 0.00000 -0.00311 -0.00311 -1.01777 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10464 0.00001 0.00000 0.00489 0.00489 -1.09975 D19 1.02229 -0.00010 0.00000 0.00178 0.00178 1.02407 D20 -2.94451 0.00041 0.00000 0.05240 0.05239 -2.89212 D21 0.20065 0.00055 0.00000 0.04291 0.04292 0.24357 D22 1.22372 0.00056 0.00000 0.05502 0.05501 1.27873 D23 -1.91431 0.00069 0.00000 0.04553 0.04554 -1.86876 D24 -0.82168 0.00017 0.00000 0.04973 0.04972 -0.77196 D25 2.32347 0.00030 0.00000 0.04024 0.04025 2.36373 D26 -3.13428 0.00025 0.00000 -0.00078 -0.00079 -3.13507 D27 0.01386 -0.00006 0.00000 -0.00658 -0.00659 0.00727 D28 0.00367 0.00011 0.00000 0.00893 0.00894 0.01261 D29 -3.13138 -0.00020 0.00000 0.00313 0.00314 -3.12824 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.072973 0.001800 NO RMS Displacement 0.025559 0.001200 NO Predicted change in Energy=-3.283461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040626 3.758180 -0.091409 2 6 0 0.268668 3.786601 0.047446 3 1 0 -1.579297 4.682178 -0.212869 4 1 0 0.844804 2.889244 0.183393 5 1 0 0.818313 4.708135 0.031599 6 6 0 -1.880038 2.491959 -0.086949 7 6 0 -3.384784 2.784401 0.084166 8 1 0 -1.550469 1.841742 0.716882 9 1 0 -1.730401 1.957273 -1.020555 10 1 0 -3.534421 3.319087 1.017772 11 1 0 -3.714353 3.434618 -0.719665 12 6 0 -4.224196 1.518180 0.088626 13 6 0 -5.533490 1.489759 -0.050230 14 1 0 -3.685525 0.594182 0.210085 15 1 0 -6.083135 0.568225 -0.034382 16 1 0 -6.109626 2.387116 -0.186176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316943 0.000000 3 H 1.076425 2.069975 0.000000 4 H 2.094138 1.075018 3.041036 0.000000 5 H 2.091220 1.073119 2.410181 1.825406 0.000000 6 C 1.519193 2.512190 2.214353 2.766891 3.493792 7 C 2.544435 3.788597 2.636204 4.232051 4.622720 8 H 2.141496 2.745884 2.988870 2.668184 3.781130 9 H 2.140646 2.912619 2.846102 2.991612 3.894896 10 H 2.764434 3.952668 2.682350 4.478679 4.674214 11 H 2.765540 4.071462 2.524225 4.679622 4.767735 12 C 3.896810 5.033215 4.134885 5.252005 5.967073 13 C 5.033215 6.240999 5.084647 6.534201 7.121098 14 H 4.134885 5.084647 4.618094 5.078573 6.102542 15 H 5.967073 7.121098 6.102542 7.309644 8.048179 16 H 5.252005 6.534201 5.078573 6.982322 7.309644 6 7 8 9 10 6 C 0.000000 7 C 1.542422 0.000000 8 H 1.085145 2.157232 0.000000 9 H 1.086232 2.154422 1.750545 0.000000 10 H 2.154422 1.086232 2.491816 3.043649 0.000000 11 H 2.157232 1.085145 3.046852 2.491816 1.750545 12 C 2.544435 1.519193 2.765540 2.764434 2.140646 13 C 3.788597 2.512190 4.071462 3.952668 2.912619 14 H 2.636204 2.214353 2.524225 2.682350 2.846102 15 H 4.622720 3.493792 4.767735 4.674214 3.894896 16 H 4.232051 2.766891 4.679622 4.478679 2.991612 11 12 13 14 15 11 H 0.000000 12 C 2.141496 0.000000 13 C 2.745884 1.316943 0.000000 14 H 2.988870 1.076425 2.069975 0.000000 15 H 3.781130 2.091220 1.073119 2.410181 0.000000 16 H 2.668184 2.094138 1.075018 3.041036 1.825406 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591785 1.120000 -0.090018 2 6 0 2.901079 1.148421 0.048838 3 1 0 1.053114 2.043998 -0.211477 4 1 0 3.477215 0.251064 0.184785 5 1 0 3.450724 2.069955 0.032991 6 6 0 0.752373 -0.146221 -0.085557 7 6 0 -0.752373 0.146221 0.085557 8 1 0 1.081942 -0.796438 0.718273 9 1 0 0.902010 -0.680907 -1.019163 10 1 0 -0.902010 0.680907 1.019163 11 1 0 -1.081942 0.796438 -0.718273 12 6 0 -1.591785 -1.120000 0.090018 13 6 0 -2.901079 -1.148421 -0.048838 14 1 0 -1.053114 -2.043998 0.211477 15 1 0 -3.450724 -2.069955 -0.032991 16 1 0 -3.477215 -0.251064 -0.184785 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7491375 1.2771297 1.2245673 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1673651116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686208323 A.U. after 11 cycles Convg = 0.1335D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924976 -0.000282193 0.001704955 2 6 -0.001526062 -0.000037839 0.000201680 3 1 0.000089167 -0.000045718 -0.001387348 4 1 0.000196086 0.000078113 0.000020997 5 1 0.000096429 0.000017147 -0.000060831 6 6 0.000358559 0.000460224 -0.000837082 7 6 -0.000358559 -0.000460224 0.000837082 8 1 0.000422082 -0.000434359 -0.000356534 9 1 -0.000336747 -0.000049643 -0.000229569 10 1 0.000336747 0.000049643 0.000229569 11 1 -0.000422082 0.000434359 0.000356534 12 6 -0.000924976 0.000282193 -0.001704955 13 6 0.001526062 0.000037839 -0.000201680 14 1 -0.000089167 0.000045718 0.001387348 15 1 -0.000096429 -0.000017147 0.000060831 16 1 -0.000196086 -0.000078113 -0.000020997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704955 RMS 0.000642576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001208077 RMS 0.000355255 Search for a local minimum. Step number 24 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 7 12 13 14 16 17 19 20 18 21 22 23 24 DE= -2.94D-04 DEPred=-3.28D-04 R= 8.96D-01 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.8284D-01 5.0454D-01 Trust test= 8.96D-01 RLast= 1.68D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.05686 0.00002 0.00237 0.00237 0.01251 Eigenvalues --- 0.01468 0.02681 0.02681 0.02822 0.03805 Eigenvalues --- 0.03972 0.04588 0.05322 0.07428 0.08784 Eigenvalues --- 0.09159 0.12720 0.12744 0.13504 0.15608 Eigenvalues --- 0.16000 0.16000 0.16000 0.18357 0.20031 Eigenvalues --- 0.21969 0.22000 0.28519 0.28750 0.31838 Eigenvalues --- 0.34400 0.37032 0.37187 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38168 Eigenvalues --- 0.53930 0.689521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 2 is 2.14D-05 Eigenvector: D7 D22 D10 D23 D20 1 0.30874 -0.30874 0.29115 -0.29115 -0.29016 D5 D21 D8 D6 D24 1 0.29016 -0.27257 0.27257 0.26308 -0.26308 Use linear search instead of GDIIS. Linear search step of 0.336 exceeds DXMaxT= 0.283 but not scaled. RFO step: Lambda=-5.70738920D-02 EMin=-5.68592450D-02 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.07013383 RMS(Int)= 0.00229895 Iteration 2 RMS(Cart)= 0.00316552 RMS(Int)= 0.00025542 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00025539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025539 ClnCor: largest displacement from symmetrization is 1.99D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48866 -0.00121 -0.00001 0.02567 0.02565 2.51431 R2 2.03415 0.00007 0.00053 0.01322 0.01375 2.04790 R3 2.87086 -0.00035 0.01491 -0.08105 -0.06614 2.80472 R4 2.03149 0.00004 0.00022 0.00977 0.01000 2.04149 R5 2.02790 0.00007 -0.00112 0.00346 0.00234 2.03024 R6 2.91476 0.00038 -0.00337 -0.04286 -0.04624 2.86852 R7 2.05063 0.00012 -0.00402 0.03382 0.02980 2.08043 R8 2.05268 0.00018 -0.00271 0.03428 0.03157 2.08425 R9 2.05268 0.00018 -0.00271 0.03428 0.03157 2.08425 R10 2.05063 0.00012 -0.00402 0.03382 0.02980 2.08043 R11 2.87086 -0.00035 0.01491 -0.08105 -0.06614 2.80472 R12 2.48866 -0.00121 -0.00001 0.02567 0.02565 2.51431 R13 2.03415 0.00007 0.00053 0.01322 0.01375 2.04790 R14 2.02790 0.00007 -0.00112 0.00346 0.00234 2.03024 R15 2.03149 0.00004 0.00022 0.00977 0.01000 2.04149 A1 2.08391 -0.00013 0.01308 0.00152 0.01456 2.09847 A2 2.17366 0.00031 -0.00228 0.02779 0.02547 2.19913 A3 2.02560 -0.00017 -0.01082 -0.02928 -0.04013 1.98546 A4 2.12720 0.00024 -0.00535 0.03269 0.02686 2.15406 A5 2.12492 -0.00005 0.00695 0.01636 0.02282 2.14773 A6 2.03107 -0.00018 -0.00157 -0.04909 -0.05115 1.97991 A7 1.96204 -0.00036 -0.00830 0.04366 0.03501 1.99705 A8 1.91111 0.00011 -0.00094 0.01366 0.01244 1.92355 A9 1.90883 0.00019 0.00196 0.00964 0.01177 1.92060 A10 1.90468 0.00011 0.00070 -0.00372 -0.00373 1.90096 A11 1.89977 0.00013 -0.00089 -0.01850 -0.01979 1.87998 A12 1.87537 -0.00018 0.00827 -0.04922 -0.04123 1.83415 A13 1.89977 0.00013 -0.00089 -0.01850 -0.01979 1.87998 A14 1.90468 0.00011 0.00070 -0.00372 -0.00373 1.90096 A15 1.96204 -0.00036 -0.00830 0.04366 0.03501 1.99705 A16 1.87537 -0.00018 0.00827 -0.04922 -0.04123 1.83415 A17 1.90883 0.00019 0.00196 0.00964 0.01177 1.92060 A18 1.91111 0.00011 -0.00094 0.01366 0.01244 1.92355 A19 2.17366 0.00031 -0.00228 0.02779 0.02547 2.19913 A20 2.02560 -0.00017 -0.01082 -0.02928 -0.04013 1.98546 A21 2.08391 -0.00013 0.01308 0.00152 0.01456 2.09847 A22 2.12492 -0.00005 0.00695 0.01636 0.02282 2.14773 A23 2.12720 0.00024 -0.00535 0.03269 0.02686 2.15406 A24 2.03107 -0.00018 -0.00157 -0.04909 -0.05115 1.97991 D1 3.12824 0.00020 -0.00629 -0.02109 -0.02749 3.10075 D2 -0.01261 0.00015 -0.01789 0.05211 0.03409 0.02147 D3 -0.00727 -0.00021 0.01319 -0.02871 -0.01538 -0.02265 D4 3.13507 -0.00027 0.00159 0.04449 0.04619 -3.10192 D5 2.89212 -0.00036 -0.10477 -0.01055 -0.11520 2.77692 D6 0.77196 -0.00033 -0.09943 -0.04454 -0.14414 0.62783 D7 -1.27873 -0.00029 -0.11002 0.00145 -0.10827 -1.38700 D8 -0.24357 -0.00076 -0.08584 -0.01803 -0.10393 -0.34750 D9 -2.36373 -0.00073 -0.08050 -0.05202 -0.13286 -2.49659 D10 1.86876 -0.00069 -0.09109 -0.00603 -0.09700 1.77177 D11 -1.02407 0.00010 -0.00356 0.02780 0.02393 -1.00015 D12 1.01777 0.00002 0.00622 -0.04364 -0.03741 0.98036 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09975 0.00008 -0.00979 0.07144 0.06134 1.16109 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01777 -0.00002 -0.00622 0.04364 0.03741 -0.98036 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09975 -0.00008 0.00979 -0.07144 -0.06134 -1.16109 D19 1.02407 -0.00010 0.00356 -0.02780 -0.02393 1.00015 D20 -2.89212 0.00036 0.10477 0.01055 0.11520 -2.77692 D21 0.24357 0.00076 0.08584 0.01803 0.10393 0.34750 D22 1.27873 0.00029 0.11002 -0.00145 0.10827 1.38700 D23 -1.86876 0.00069 0.09109 0.00603 0.09700 -1.77177 D24 -0.77196 0.00033 0.09943 0.04454 0.14414 -0.62783 D25 2.36373 0.00073 0.08050 0.05202 0.13286 2.49659 D26 -3.13507 0.00027 -0.00159 -0.04449 -0.04619 3.10192 D27 0.00727 0.00021 -0.01319 0.02871 0.01538 0.02265 D28 0.01261 -0.00015 0.01789 -0.05211 -0.03409 -0.02147 D29 -3.12824 -0.00020 0.00629 0.02109 0.02749 -3.10075 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.192801 0.001800 NO RMS Displacement 0.070226 0.001200 NO Predicted change in Energy=-3.883375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054051 3.733673 -0.139478 2 6 0 0.261116 3.781456 0.056299 3 1 0 -1.613098 4.645326 -0.314895 4 1 0 0.862639 2.910318 0.271608 5 1 0 0.818557 4.699779 0.070087 6 6 0 -1.894442 2.510421 -0.124382 7 6 0 -3.370380 2.765939 0.121598 8 1 0 -1.523444 1.803412 0.633585 9 1 0 -1.801838 1.976321 -1.084919 10 1 0 -3.462984 3.300039 1.082136 11 1 0 -3.741378 3.472948 -0.636368 12 6 0 -4.210771 1.542687 0.136694 13 6 0 -5.525938 1.494904 -0.059082 14 1 0 -3.651724 0.631034 0.312112 15 1 0 -6.083379 0.576581 -0.072871 16 1 0 -6.127461 2.366042 -0.274391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330518 0.000000 3 H 1.083704 2.096839 0.000000 4 H 2.126172 1.080310 3.079531 0.000000 5 H 2.117531 1.074359 2.462543 1.801311 0.000000 6 C 1.484194 2.508906 2.161774 2.813934 3.491628 7 C 2.523895 3.771379 2.609724 4.238137 4.614063 8 H 2.131635 2.725908 2.997353 2.655120 3.767153 9 H 2.131040 2.969288 2.784267 3.132404 3.951927 10 H 2.735568 3.892689 2.680218 4.418128 4.616828 11 H 2.745287 4.073687 2.450998 4.726304 4.774641 12 C 3.852476 5.001632 4.071634 5.256245 5.938501 13 C 5.001632 6.223474 5.030002 6.551845 7.109186 14 H 4.071634 5.030002 4.545731 5.057297 6.049518 15 H 5.938501 7.109186 6.049518 7.335677 8.041014 16 H 5.256245 6.551845 5.057297 7.032486 7.335677 6 7 8 9 10 6 C 0.000000 7 C 1.517955 0.000000 8 H 1.100916 2.144706 0.000000 9 H 1.102937 2.130611 1.749473 0.000000 10 H 2.130611 1.102937 2.490564 3.034429 0.000000 11 H 2.144706 1.100916 3.052764 2.490564 1.749473 12 C 2.523895 1.484194 2.745287 2.735568 2.131040 13 C 3.771379 2.508906 4.073687 3.892689 2.969288 14 H 2.609724 2.161774 2.450998 2.680218 2.784267 15 H 4.614063 3.491628 4.774641 4.616828 3.951927 16 H 4.238137 2.813934 4.726304 4.418128 3.132404 11 12 13 14 15 11 H 0.000000 12 C 2.131635 0.000000 13 C 2.725908 1.330518 0.000000 14 H 2.997353 1.083704 2.096839 0.000000 15 H 3.767153 2.117531 1.074359 2.462543 0.000000 16 H 2.655120 2.126172 1.080310 3.079531 1.801311 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578360 1.095493 -0.138086 2 6 0 2.893527 1.143276 0.057690 3 1 0 1.019313 2.007146 -0.313503 4 1 0 3.495050 0.272138 0.272999 5 1 0 3.450968 2.061599 0.071479 6 6 0 0.737969 -0.127759 -0.122990 7 6 0 -0.737969 0.127759 0.122990 8 1 0 1.108967 -0.834768 0.634977 9 1 0 0.830573 -0.661859 -1.083527 10 1 0 -0.830573 0.661859 1.083527 11 1 0 -1.108967 0.834768 -0.634977 12 6 0 -1.578360 -1.095493 0.138086 13 6 0 -2.893527 -1.143276 -0.057690 14 1 0 -1.019313 -2.007146 0.313503 15 1 0 -3.450968 -2.061599 -0.071479 16 1 0 -3.495050 -0.272138 -0.272999 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9257730 1.2869237 1.2381319 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8127828873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.682695873 A.U. after 11 cycles Convg = 0.4542D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018683491 0.019109718 0.003741581 2 6 -0.011642237 -0.001782070 0.003793264 3 1 0.007419180 -0.000894838 -0.000791471 4 1 -0.006288811 -0.000434843 -0.002241407 5 1 -0.004335126 0.001904215 -0.003581091 6 6 0.009137098 -0.040517057 -0.007587824 7 6 -0.009137098 0.040517057 0.007587824 8 1 -0.002171300 0.006737206 -0.005497306 9 1 0.000380357 0.006113163 0.006374396 10 1 -0.000380357 -0.006113163 -0.006374396 11 1 0.002171300 -0.006737206 0.005497306 12 6 -0.018683491 -0.019109718 -0.003741581 13 6 0.011642237 0.001782070 -0.003793264 14 1 -0.007419180 0.000894838 0.000791471 15 1 0.004335126 -0.001904215 0.003581091 16 1 0.006288811 0.000434843 0.002241407 ------------------------------------------------------------------- Cartesian Forces: Max 0.040517057 RMS 0.011103685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022319109 RMS 0.006217231 Search for a local minimum. Step number 25 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 12 13 14 16 17 19 20 18 21 22 23 25 24 DE= 3.51D-03 DEPred=-3.88D-03 R=-9.04D-01 Trust test=-9.04D-01 RLast= 4.73D-01 DXMaxT set to 1.41D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00202 0.00237 0.00237 0.01283 Eigenvalues --- 0.02681 0.02691 0.03026 0.03639 0.03680 Eigenvalues --- 0.04217 0.05261 0.05513 0.07106 0.09511 Eigenvalues --- 0.10151 0.12985 0.13004 0.14972 0.15999 Eigenvalues --- 0.16000 0.16000 0.17156 0.20672 0.21920 Eigenvalues --- 0.22000 0.22611 0.26948 0.28519 0.32954 Eigenvalues --- 0.36171 0.36908 0.37125 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37688 0.41242 Eigenvalues --- 0.51422 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.90463286D-03 EMin= 2.91396099D-06 Quartic linear search produced a step of -0.91067. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.150 Iteration 1 RMS(Cart)= 0.04420533 RMS(Int)= 0.00105832 Iteration 2 RMS(Cart)= 0.00154176 RMS(Int)= 0.00003590 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00003588 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51431 -0.02232 -0.02336 -0.00825 -0.03161 2.48270 R2 2.04790 -0.00445 -0.01253 0.00148 -0.01104 2.03686 R3 2.80472 0.01692 0.06023 -0.00776 0.05248 2.85719 R4 2.04149 -0.00360 -0.00911 0.00105 -0.00805 2.03344 R5 2.03024 -0.00067 -0.00213 -0.00034 -0.00247 2.02777 R6 2.86852 0.01346 0.04211 0.00089 0.04300 2.91152 R7 2.08043 -0.00884 -0.02714 0.00193 -0.02521 2.05522 R8 2.08425 -0.00848 -0.02875 0.00175 -0.02700 2.05725 R9 2.08425 -0.00848 -0.02875 0.00175 -0.02700 2.05725 R10 2.08043 -0.00884 -0.02714 0.00193 -0.02521 2.05522 R11 2.80472 0.01692 0.06023 -0.00776 0.05248 2.85719 R12 2.51431 -0.02232 -0.02336 -0.00825 -0.03161 2.48270 R13 2.04790 -0.00445 -0.01253 0.00148 -0.01104 2.03686 R14 2.03024 -0.00067 -0.00213 -0.00034 -0.00247 2.02777 R15 2.04149 -0.00360 -0.00911 0.00105 -0.00805 2.03344 A1 2.09847 -0.00404 -0.01326 -0.00208 -0.01532 2.08315 A2 2.19913 -0.00370 -0.02319 0.00472 -0.01845 2.18067 A3 1.98546 0.00775 0.03655 -0.00273 0.03383 2.01929 A4 2.15406 -0.00389 -0.02446 0.00418 -0.02034 2.13372 A5 2.14773 -0.00330 -0.02078 -0.00076 -0.02160 2.12613 A6 1.97991 0.00732 0.04658 -0.00309 0.04342 2.02334 A7 1.99705 -0.00631 -0.03189 -0.00273 -0.03466 1.96239 A8 1.92355 0.00139 -0.01133 -0.00132 -0.01270 1.91085 A9 1.92060 0.00024 -0.01072 0.00033 -0.01040 1.91020 A10 1.90096 0.00176 0.00339 -0.00071 0.00262 1.90358 A11 1.87998 0.00358 0.01803 0.00011 0.01814 1.89811 A12 1.83415 -0.00011 0.03754 0.00501 0.04257 1.87671 A13 1.87998 0.00358 0.01803 0.00011 0.01814 1.89811 A14 1.90096 0.00176 0.00339 -0.00071 0.00262 1.90358 A15 1.99705 -0.00631 -0.03189 -0.00273 -0.03466 1.96239 A16 1.83415 -0.00011 0.03754 0.00501 0.04257 1.87671 A17 1.92060 0.00024 -0.01072 0.00033 -0.01040 1.91020 A18 1.92355 0.00139 -0.01133 -0.00132 -0.01270 1.91085 A19 2.19913 -0.00370 -0.02319 0.00472 -0.01845 2.18067 A20 1.98546 0.00775 0.03655 -0.00273 0.03383 2.01929 A21 2.09847 -0.00404 -0.01326 -0.00208 -0.01532 2.08315 A22 2.14773 -0.00330 -0.02078 -0.00076 -0.02160 2.12613 A23 2.15406 -0.00389 -0.02446 0.00418 -0.02034 2.13372 A24 1.97991 0.00732 0.04658 -0.00309 0.04342 2.02334 D1 3.10075 0.00150 0.02504 -0.00384 0.02125 3.12199 D2 0.02147 -0.00160 -0.03104 -0.01078 -0.04177 -0.02030 D3 -0.02265 0.00038 0.01401 0.00231 0.01627 -0.00638 D4 -3.10192 -0.00271 -0.04207 -0.00463 -0.04675 3.13451 D5 2.77692 -0.00083 0.10491 -0.04346 0.06144 2.83836 D6 0.62783 0.00039 0.13126 -0.03948 0.09173 0.71955 D7 -1.38700 -0.00042 0.09860 -0.04498 0.05359 -1.33341 D8 -0.34750 -0.00178 0.09464 -0.03765 0.05705 -0.29045 D9 -2.49659 -0.00056 0.12099 -0.03367 0.08733 -2.40925 D10 1.77177 -0.00137 0.08833 -0.03917 0.04920 1.82096 D11 -1.00015 -0.00125 -0.02179 -0.00132 -0.02311 -1.02326 D12 0.98036 0.00133 0.03407 0.00423 0.03828 1.01865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.16109 -0.00258 -0.05586 -0.00555 -0.06139 1.09969 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.98036 -0.00133 -0.03407 -0.00423 -0.03828 -1.01865 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.16109 0.00258 0.05586 0.00555 0.06139 -1.09969 D19 1.00015 0.00125 0.02179 0.00132 0.02311 1.02326 D20 -2.77692 0.00083 -0.10491 0.04346 -0.06144 -2.83836 D21 0.34750 0.00178 -0.09464 0.03765 -0.05705 0.29045 D22 1.38700 0.00042 -0.09860 0.04498 -0.05359 1.33341 D23 -1.77177 0.00137 -0.08833 0.03917 -0.04920 -1.82096 D24 -0.62783 -0.00039 -0.13126 0.03948 -0.09173 -0.71955 D25 2.49659 0.00056 -0.12099 0.03367 -0.08733 2.40925 D26 3.10192 0.00271 0.04207 0.00463 0.04675 -3.13451 D27 0.02265 -0.00038 -0.01401 -0.00231 -0.01627 0.00638 D28 -0.02147 0.00160 0.03104 0.01078 0.04177 0.02030 D29 -3.10075 -0.00150 -0.02504 0.00384 -0.02125 -3.12199 Item Value Threshold Converged? Maximum Force 0.022319 0.000450 NO RMS Force 0.006217 0.000300 NO Maximum Displacement 0.118809 0.001800 NO RMS Displacement 0.044230 0.001200 NO Predicted change in Energy=-3.381993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043506 3.748202 -0.109963 2 6 0 0.259121 3.783545 0.057242 3 1 0 -1.583214 4.670327 -0.252024 4 1 0 0.841488 2.893543 0.220413 5 1 0 0.807107 4.705928 0.038352 6 6 0 -1.883419 2.491001 -0.105296 7 6 0 -3.381403 2.785359 0.102513 8 1 0 -1.538822 1.827461 0.684505 9 1 0 -1.757560 1.967516 -1.051488 10 1 0 -3.507262 3.308844 1.048704 11 1 0 -3.726000 3.448899 -0.687289 12 6 0 -4.221316 1.528158 0.107180 13 6 0 -5.523943 1.492815 -0.060026 14 1 0 -3.681608 0.606033 0.249241 15 1 0 -6.071929 0.570432 -0.041135 16 1 0 -6.106310 2.382817 -0.223197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313790 0.000000 3 H 1.077859 2.067904 0.000000 4 H 2.095899 1.076048 3.042916 0.000000 5 H 2.089020 1.073050 2.408157 1.821831 0.000000 6 C 1.511962 2.507502 2.204793 2.773670 3.487903 7 C 2.537317 3.775161 2.629122 4.225921 4.608288 8 H 2.136765 2.729894 2.993483 2.649111 3.769147 9 H 2.137097 2.931594 2.823955 3.038142 3.906938 10 H 2.757833 3.923516 2.692116 4.446365 4.646120 11 H 2.760193 4.067862 2.504570 4.689807 4.759804 12 C 3.882555 5.016332 4.118475 5.244911 5.948782 13 C 5.016332 6.221336 5.065845 6.523756 7.100420 14 H 4.118475 5.065845 4.601413 5.068721 6.082941 15 H 5.948782 7.100420 6.082941 7.297985 8.026816 16 H 5.244911 6.523756 5.068721 6.980654 7.297985 6 7 8 9 10 6 C 0.000000 7 C 1.540709 0.000000 8 H 1.087575 2.156707 0.000000 9 H 1.088648 2.153473 1.755316 0.000000 10 H 2.153473 1.088648 2.490359 3.044901 0.000000 11 H 2.156707 1.087575 3.048709 2.490359 1.755316 12 C 2.537317 1.511962 2.760193 2.757833 2.137097 13 C 3.775161 2.507502 4.067862 3.923516 2.931594 14 H 2.629122 2.204793 2.504570 2.692116 2.823955 15 H 4.608288 3.487903 4.759804 4.646120 3.906938 16 H 4.225921 2.773670 4.689807 4.446365 3.038142 11 12 13 14 15 11 H 0.000000 12 C 2.136765 0.000000 13 C 2.729894 1.313790 0.000000 14 H 2.993483 1.077859 2.067904 0.000000 15 H 3.769147 2.089020 1.073050 2.408157 0.000000 16 H 2.649111 2.095899 1.076048 3.042916 1.821831 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588905 1.110022 -0.108571 2 6 0 2.891532 1.145365 0.058634 3 1 0 1.049197 2.032147 -0.250632 4 1 0 3.473899 0.255363 0.221805 5 1 0 3.439518 2.067748 0.039743 6 6 0 0.748992 -0.147179 -0.103905 7 6 0 -0.748992 0.147179 0.103905 8 1 0 1.093589 -0.810719 0.685897 9 1 0 0.874851 -0.670664 -1.050096 10 1 0 -0.874851 0.670664 1.050096 11 1 0 -1.093589 0.810719 -0.685897 12 6 0 -1.588905 -1.110022 0.108571 13 6 0 -2.891532 -1.145365 -0.058634 14 1 0 -1.049197 -2.032147 0.250632 15 1 0 -3.439518 -2.067748 -0.039743 16 1 0 -3.473899 -0.255363 -0.221805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6889699 1.2842741 1.2326604 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5793553401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686455875 A.U. after 11 cycles Convg = 0.3115D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002493263 0.003511049 0.001657593 2 6 0.003839210 -0.000392596 0.000716433 3 1 0.001034020 -0.000534427 -0.001775866 4 1 -0.000885848 0.000180329 -0.000186067 5 1 -0.000202408 0.000400011 -0.000029612 6 6 0.000615132 -0.004191922 -0.000874619 7 6 -0.000615132 0.004191922 0.000874619 8 1 -0.000028854 0.000134755 -0.001893511 9 1 -0.000429922 0.000474033 0.001179391 10 1 0.000429922 -0.000474033 -0.001179391 11 1 0.000028854 -0.000134755 0.001893511 12 6 0.002493263 -0.003511049 -0.001657593 13 6 -0.003839210 0.000392596 -0.000716433 14 1 -0.001034020 0.000534427 0.001775866 15 1 0.000202408 -0.000400011 0.000029612 16 1 0.000885848 -0.000180329 0.000186067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191922 RMS 0.001663092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003347558 RMS 0.000956619 Search for a local minimum. Step number 26 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 19 20 18 21 22 23 25 24 26 DE= -2.48D-04 DEPred=-3.38D-04 R= 7.32D-01 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.3784D-01 5.3271D-01 Trust test= 7.32D-01 RLast= 1.78D-01 DXMaxT set to 2.38D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.46632 0.00000 0.00237 0.00237 0.00469 Eigenvalues --- 0.01254 0.02681 0.02681 0.02905 0.03924 Eigenvalues --- 0.03974 0.04774 0.05327 0.06048 0.08642 Eigenvalues --- 0.09155 0.12614 0.12743 0.12746 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.18913 0.21973 Eigenvalues --- 0.22000 0.22873 0.27017 0.28519 0.31221 Eigenvalues --- 0.35754 0.36794 0.37090 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.39401 Eigenvalues --- 0.53930 0.638101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.66415269D-01 EMin=-4.66318977D-01 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.95D-01 in eigenvector direction. Step.Grad= -3.98D-03. Quartic linear search produced a step of 0.77135. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04465963 RMS(Int)= 0.00119153 Iteration 2 RMS(Cart)= 0.00127279 RMS(Int)= 0.00029952 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00029952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029952 ClnCor: largest displacement from symmetrization is 1.07D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48270 0.00280 -0.00460 0.06139 0.05679 2.53950 R2 2.03686 -0.00074 0.00209 -0.02427 -0.02218 2.01468 R3 2.85719 0.00335 -0.01054 -0.01660 -0.02714 2.83005 R4 2.03344 -0.00066 0.00150 -0.01652 -0.01502 2.01841 R5 2.02777 0.00024 -0.00010 0.01886 0.01876 2.04653 R6 2.91152 0.00165 -0.00250 0.07118 0.06869 2.98021 R7 2.05522 -0.00147 0.00354 -0.00331 0.00024 2.05545 R8 2.05725 -0.00130 0.00352 0.00269 0.00622 2.06346 R9 2.05725 -0.00130 0.00352 0.00269 0.00622 2.06346 R10 2.05522 -0.00147 0.00354 -0.00331 0.00024 2.05545 R11 2.85719 0.00335 -0.01054 -0.01660 -0.02714 2.83005 R12 2.48270 0.00280 -0.00460 0.06139 0.05679 2.53950 R13 2.03686 -0.00074 0.00209 -0.02427 -0.02218 2.01468 R14 2.02777 0.00024 -0.00010 0.01886 0.01876 2.04653 R15 2.03344 -0.00066 0.00150 -0.01652 -0.01502 2.01841 A1 2.08315 -0.00024 -0.00059 -0.02987 -0.03070 2.05245 A2 2.18067 -0.00054 0.00541 -0.03414 -0.02900 2.15168 A3 2.01929 0.00079 -0.00486 0.06453 0.05938 2.07868 A4 2.13372 -0.00062 0.00503 -0.00085 0.00413 2.13785 A5 2.12613 -0.00007 0.00094 -0.04628 -0.04539 2.08073 A6 2.02334 0.00069 -0.00596 0.04712 0.04111 2.06445 A7 1.96239 -0.00036 0.00027 0.01835 0.01858 1.98097 A8 1.91085 0.00027 -0.00020 -0.01005 -0.01046 1.90039 A9 1.91020 0.00016 0.00106 -0.01853 -0.01772 1.89249 A10 1.90358 0.00012 -0.00085 0.00895 0.00813 1.91171 A11 1.89811 0.00022 -0.00128 0.01679 0.01558 1.91370 A12 1.87671 -0.00042 0.00104 -0.01686 -0.01606 1.86065 A13 1.89811 0.00022 -0.00128 0.01679 0.01558 1.91370 A14 1.90358 0.00012 -0.00085 0.00895 0.00813 1.91171 A15 1.96239 -0.00036 0.00027 0.01835 0.01858 1.98097 A16 1.87671 -0.00042 0.00104 -0.01686 -0.01606 1.86065 A17 1.91020 0.00016 0.00106 -0.01853 -0.01772 1.89249 A18 1.91085 0.00027 -0.00020 -0.01005 -0.01046 1.90039 A19 2.18067 -0.00054 0.00541 -0.03414 -0.02900 2.15168 A20 2.01929 0.00079 -0.00486 0.06453 0.05938 2.07868 A21 2.08315 -0.00024 -0.00059 -0.02987 -0.03070 2.05245 A22 2.12613 -0.00007 0.00094 -0.04628 -0.04539 2.08073 A23 2.13372 -0.00062 0.00503 -0.00085 0.00413 2.13785 A24 2.02334 0.00069 -0.00596 0.04712 0.04111 2.06445 D1 3.12199 0.00036 -0.00482 0.02883 0.02339 -3.13780 D2 -0.02030 0.00035 -0.00593 0.01176 0.00521 -0.01509 D3 -0.00638 -0.00028 0.00068 -0.02114 -0.01984 -0.02622 D4 3.13451 -0.00029 -0.00043 -0.03821 -0.03802 3.09649 D5 2.83836 -0.00034 -0.04147 0.01160 -0.02943 2.80892 D6 0.71955 -0.00044 -0.04043 -0.00498 -0.04484 0.67471 D7 -1.33341 -0.00018 -0.04218 0.03213 -0.00983 -1.34325 D8 -0.29045 -0.00095 -0.03616 -0.03612 -0.07266 -0.36311 D9 -2.40925 -0.00105 -0.03512 -0.05270 -0.08807 -2.49732 D10 1.82096 -0.00080 -0.03687 -0.01560 -0.05306 1.76790 D11 -1.02326 0.00012 0.00063 0.00013 0.00086 -1.02240 D12 1.01865 -0.00019 0.00067 -0.00563 -0.00498 1.01367 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09969 0.00031 -0.00004 0.00577 0.00584 1.10553 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01865 0.00019 -0.00067 0.00563 0.00498 -1.01367 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09969 -0.00031 0.00004 -0.00577 -0.00584 -1.10553 D19 1.02326 -0.00012 -0.00063 -0.00013 -0.00086 1.02240 D20 -2.83836 0.00034 0.04147 -0.01160 0.02943 -2.80892 D21 0.29045 0.00095 0.03616 0.03612 0.07266 0.36311 D22 1.33341 0.00018 0.04218 -0.03213 0.00983 1.34325 D23 -1.82096 0.00080 0.03687 0.01560 0.05306 -1.76790 D24 -0.71955 0.00044 0.04043 0.00498 0.04484 -0.67471 D25 2.40925 0.00105 0.03512 0.05270 0.08807 2.49732 D26 -3.13451 0.00029 0.00043 0.03821 0.03802 -3.09649 D27 0.00638 0.00028 -0.00068 0.02114 0.01984 0.02622 D28 0.02030 -0.00035 0.00593 -0.01176 -0.00521 0.01509 D29 -3.12199 -0.00036 0.00482 -0.02883 -0.02339 3.13780 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.110899 0.001800 NO RMS Displacement 0.044947 0.001200 NO Predicted change in Energy=-1.485677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043828 3.765060 -0.115090 2 6 0 0.286726 3.775556 0.073144 3 1 0 -1.524529 4.699464 -0.295187 4 1 0 0.847354 2.884981 0.255912 5 1 0 0.820413 4.716523 0.022214 6 6 0 -1.863246 2.511533 -0.120232 7 6 0 -3.401576 2.764827 0.117448 8 1 0 -1.482833 1.839128 0.645437 9 1 0 -1.717794 2.007919 -1.078118 10 1 0 -3.547028 3.268441 1.075334 11 1 0 -3.781989 3.437232 -0.648220 12 6 0 -4.220994 1.511300 0.112307 13 6 0 -5.551548 1.500804 -0.075927 14 1 0 -3.740293 0.576896 0.292404 15 1 0 -6.085235 0.559837 -0.024998 16 1 0 -6.112176 2.391379 -0.258695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343844 0.000000 3 H 1.066124 2.066378 0.000000 4 H 2.118668 1.068098 3.036757 0.000000 5 H 2.097505 1.082975 2.366387 1.846588 0.000000 6 C 1.497598 2.501505 2.220896 2.761938 3.476247 7 C 2.571676 3.824540 2.726975 4.252884 4.652244 8 H 2.116681 2.684885 3.011318 2.583662 3.738014 9 H 2.114047 2.909990 2.809760 3.021400 3.871661 10 H 2.815982 3.994900 2.831371 4.486546 4.720227 11 H 2.808776 4.145994 2.610362 4.749027 4.823709 12 C 3.901989 5.044593 4.195398 5.253168 5.974726 13 C 5.044593 6.267548 5.147463 6.555304 7.138092 14 H 4.195398 5.147463 4.717037 5.135669 6.165188 15 H 5.974726 7.138092 6.165188 7.317513 8.060287 16 H 5.253168 6.555304 5.135669 6.995965 7.317513 6 7 8 9 10 6 C 0.000000 7 C 1.577057 0.000000 8 H 1.087700 2.194827 0.000000 9 H 1.091939 2.199412 1.747666 0.000000 10 H 2.199412 1.091939 2.547283 3.093925 0.000000 11 H 2.194827 1.087700 3.084413 2.547283 1.747666 12 C 2.571676 1.497598 2.808776 2.815982 2.114047 13 C 3.824540 2.501505 4.145994 3.994900 2.909990 14 H 2.726975 2.220896 2.610362 2.831371 2.809760 15 H 4.652244 3.476247 4.823709 4.720227 3.871661 16 H 4.252884 2.761938 4.749027 4.486546 3.021400 11 12 13 14 15 11 H 0.000000 12 C 2.116681 0.000000 13 C 2.684885 1.343844 0.000000 14 H 3.011318 1.066124 2.066378 0.000000 15 H 3.738014 2.097505 1.082975 2.366387 0.000000 16 H 2.583662 2.118668 1.068098 3.036757 1.846588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588583 1.126880 -0.113699 2 6 0 2.919137 1.137376 0.074535 3 1 0 1.107882 2.061284 -0.293796 4 1 0 3.479765 0.246801 0.257304 5 1 0 3.452824 2.078343 0.023606 6 6 0 0.769165 -0.126647 -0.118840 7 6 0 -0.769165 0.126647 0.118840 8 1 0 1.149578 -0.799052 0.646829 9 1 0 0.914617 -0.630261 -1.076726 10 1 0 -0.914617 0.630261 1.076726 11 1 0 -1.149578 0.799052 -0.646829 12 6 0 -1.588583 -1.126880 0.113699 13 6 0 -2.919137 -1.137376 -0.074535 14 1 0 -1.107882 -2.061284 0.293796 15 1 0 -3.452824 -2.078343 -0.023606 16 1 0 -3.479765 -0.246801 -0.257304 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2908964 1.2650397 1.2148616 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1251301067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.682590583 A.U. after 11 cycles Convg = 0.3105D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044511201 0.000364484 0.007058087 2 6 -0.034123470 0.014597987 -0.006906289 3 1 -0.006995732 0.004247528 -0.002330376 4 1 0.002751991 -0.002865639 0.001253520 5 1 0.000119039 -0.008152948 0.001857965 6 6 -0.016095716 -0.006989701 0.000351902 7 6 0.016095716 0.006989701 -0.000351902 8 1 -0.003051852 0.000167656 -0.000713885 9 1 -0.005429466 0.001269016 0.002459430 10 1 0.005429466 -0.001269016 -0.002459430 11 1 0.003051852 -0.000167656 0.000713885 12 6 -0.044511201 -0.000364484 -0.007058087 13 6 0.034123470 -0.014597987 0.006906289 14 1 0.006995732 -0.004247528 0.002330376 15 1 -0.000119039 0.008152948 -0.001857965 16 1 -0.002751991 0.002865639 -0.001253520 ------------------------------------------------------------------- Cartesian Forces: Max 0.044511201 RMS 0.012863309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031446958 RMS 0.006832080 Search for a local minimum. Step number 27 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 19 20 18 21 22 23 25 24 27 26 DE= 3.87D-03 DEPred=-1.49D-02 R=-2.60D-01 Trust test=-2.60D-01 RLast= 2.80D-01 DXMaxT set to 1.19D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.07403 0.00010 0.00237 0.00237 0.00456 Eigenvalues --- 0.01199 0.02681 0.02682 0.02855 0.03825 Eigenvalues --- 0.03988 0.04282 0.05233 0.06905 0.09406 Eigenvalues --- 0.09519 0.12856 0.12882 0.14081 0.15639 Eigenvalues --- 0.15995 0.16000 0.16000 0.19841 0.21956 Eigenvalues --- 0.22001 0.23123 0.27249 0.28519 0.32569 Eigenvalues --- 0.33576 0.36767 0.37141 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38206 Eigenvalues --- 0.43923 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.40385859D-02 EMin=-7.40301182D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.97D-01 in eigenvector direction. Step.Grad= -2.35D-04. Quartic linear search produced a step of -0.89868. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03428746 RMS(Int)= 0.00065854 Iteration 2 RMS(Cart)= 0.00075553 RMS(Int)= 0.00025243 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00025243 ClnCor: largest displacement from symmetrization is 9.89D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53950 -0.03145 -0.05104 -0.02602 -0.07706 2.46244 R2 2.01468 0.00727 0.01993 0.00255 0.02248 2.03717 R3 2.83005 0.01029 0.02439 -0.00921 0.01519 2.84524 R4 2.01841 0.00405 0.01350 0.00108 0.01458 2.03299 R5 2.04653 -0.00711 -0.01686 -0.01133 -0.02819 2.01834 R6 2.98021 -0.01874 -0.06173 -0.01240 -0.07413 2.90608 R7 2.05545 -0.00167 -0.00021 -0.00327 -0.00348 2.05197 R8 2.06346 -0.00347 -0.00559 -0.00998 -0.01557 2.04790 R9 2.06346 -0.00347 -0.00559 -0.00998 -0.01557 2.04790 R10 2.05545 -0.00167 -0.00021 -0.00327 -0.00348 2.05197 R11 2.83005 0.01029 0.02439 -0.00921 0.01519 2.84524 R12 2.53950 -0.03145 -0.05104 -0.02602 -0.07706 2.46244 R13 2.01468 0.00727 0.01993 0.00255 0.02248 2.03717 R14 2.04653 -0.00711 -0.01686 -0.01133 -0.02819 2.01834 R15 2.01841 0.00405 0.01350 0.00108 0.01458 2.03299 A1 2.05245 0.00214 0.02759 -0.03798 -0.01032 2.04213 A2 2.15168 0.00454 0.02606 -0.00018 0.02595 2.17763 A3 2.07868 -0.00666 -0.05337 0.03804 -0.01526 2.06342 A4 2.13785 -0.00183 -0.00371 -0.01179 -0.01570 2.12216 A5 2.08073 0.00536 0.04079 -0.00945 0.03115 2.11189 A6 2.06445 -0.00351 -0.03695 0.02163 -0.01551 2.04894 A7 1.98097 -0.00344 -0.01669 0.01808 0.00142 1.98239 A8 1.90039 0.00278 0.00940 -0.00404 0.00552 1.90591 A9 1.89249 0.00377 0.01592 -0.01323 0.00285 1.89534 A10 1.91171 -0.00101 -0.00731 -0.00566 -0.01300 1.89871 A11 1.91370 -0.00248 -0.01400 -0.00393 -0.01802 1.89567 A12 1.86065 0.00069 0.01444 0.00825 0.02278 1.88343 A13 1.91370 -0.00248 -0.01400 -0.00393 -0.01802 1.89567 A14 1.91171 -0.00101 -0.00731 -0.00566 -0.01300 1.89871 A15 1.98097 -0.00344 -0.01669 0.01808 0.00142 1.98239 A16 1.86065 0.00069 0.01444 0.00825 0.02278 1.88343 A17 1.89249 0.00377 0.01592 -0.01323 0.00285 1.89534 A18 1.90039 0.00278 0.00940 -0.00404 0.00552 1.90591 A19 2.15168 0.00454 0.02606 -0.00018 0.02595 2.17763 A20 2.07868 -0.00666 -0.05337 0.03804 -0.01526 2.06342 A21 2.05245 0.00214 0.02759 -0.03798 -0.01032 2.04213 A22 2.08073 0.00536 0.04079 -0.00945 0.03115 2.11189 A23 2.13785 -0.00183 -0.00371 -0.01179 -0.01570 2.12216 A24 2.06445 -0.00351 -0.03695 0.02163 -0.01551 2.04894 D1 -3.13780 -0.00065 -0.02102 -0.01227 -0.03275 3.11263 D2 -0.01509 0.00050 -0.00468 0.01250 0.00835 -0.00674 D3 -0.02622 -0.00029 0.01783 -0.01605 0.00124 -0.02498 D4 3.09649 0.00086 0.03417 0.00871 0.04235 3.13883 D5 2.80892 -0.00061 0.02645 -0.00880 0.01727 2.82619 D6 0.67471 0.00099 0.04030 -0.01086 0.02898 0.70369 D7 -1.34325 -0.00334 0.00884 -0.01134 -0.00273 -1.34598 D8 -0.36311 -0.00010 0.06530 -0.01389 0.05174 -0.31137 D9 -2.49732 0.00151 0.07915 -0.01595 0.06345 -2.43387 D10 1.76790 -0.00283 0.04768 -0.01643 0.03174 1.79964 D11 -1.02240 0.00070 -0.00077 -0.00753 -0.00837 -1.03077 D12 1.01367 -0.00048 0.00447 -0.00310 0.00142 1.01509 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10553 0.00118 -0.00524 -0.00443 -0.00979 1.09574 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01367 0.00048 -0.00447 0.00310 -0.00142 -1.01509 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10553 -0.00118 0.00524 0.00443 0.00979 -1.09574 D19 1.02240 -0.00070 0.00077 0.00753 0.00837 1.03077 D20 -2.80892 0.00061 -0.02645 0.00880 -0.01727 -2.82619 D21 0.36311 0.00010 -0.06530 0.01389 -0.05174 0.31137 D22 1.34325 0.00334 -0.00884 0.01134 0.00273 1.34598 D23 -1.76790 0.00283 -0.04768 0.01643 -0.03174 -1.79964 D24 -0.67471 -0.00099 -0.04030 0.01086 -0.02898 -0.70369 D25 2.49732 -0.00151 -0.07915 0.01595 -0.06345 2.43387 D26 -3.09649 -0.00086 -0.03417 -0.00871 -0.04235 -3.13883 D27 0.02622 0.00029 -0.01783 0.01605 -0.00124 0.02498 D28 0.01509 -0.00050 0.00468 -0.01250 -0.00835 0.00674 D29 3.13780 0.00065 0.02102 0.01227 0.03275 -3.11263 Item Value Threshold Converged? Maximum Force 0.031447 0.000450 NO RMS Force 0.006832 0.000300 NO Maximum Displacement 0.088665 0.001800 NO RMS Displacement 0.034395 0.001200 NO Predicted change in Energy=-5.883718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042328 3.752987 -0.116823 2 6 0 0.249296 3.780244 0.053320 3 1 0 -1.536034 4.699084 -0.269416 4 1 0 0.812512 2.882370 0.237671 5 1 0 0.787304 4.702709 0.034536 6 6 0 -1.883107 2.503997 -0.109880 7 6 0 -3.381715 2.772363 0.107096 8 1 0 -1.529752 1.839988 0.673267 9 1 0 -1.756406 1.996857 -1.059176 10 1 0 -3.508416 3.279503 1.056393 11 1 0 -3.735070 3.436372 -0.676050 12 6 0 -4.222494 1.523373 0.114039 13 6 0 -5.514118 1.496116 -0.056103 14 1 0 -3.728787 0.577276 0.266633 15 1 0 -6.052126 0.573651 -0.037319 16 1 0 -6.077334 2.393990 -0.240455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.303067 0.000000 3 H 1.078022 2.033675 0.000000 4 H 2.079440 1.075813 3.012185 0.000000 5 H 2.066987 1.068058 2.343139 1.831811 0.000000 6 C 1.505634 2.490499 2.228076 2.744143 3.462122 7 C 2.546467 3.768681 2.694541 4.197701 4.594803 8 H 2.126356 2.704430 3.010502 2.600482 3.737900 9 H 2.117057 2.905333 2.823883 3.010862 3.871473 10 H 2.771680 3.921390 2.768261 4.415704 4.639280 11 H 2.768364 4.065145 2.568180 4.671435 4.749780 12 C 3.890750 5.009397 4.177230 5.216651 5.934018 13 C 5.009397 6.200497 5.111718 6.483383 7.070953 14 H 4.177230 5.111718 4.699449 5.092907 6.121123 15 H 5.934018 7.070953 6.121123 7.247693 7.989498 16 H 5.216651 6.483383 5.092907 6.923662 7.247693 6 7 8 9 10 6 C 0.000000 7 C 1.537831 0.000000 8 H 1.085857 2.149334 0.000000 9 H 1.083701 2.145514 1.754234 0.000000 10 H 2.145514 1.083701 2.476711 3.031559 0.000000 11 H 2.149334 1.085857 3.038506 2.476711 1.754234 12 C 2.546467 1.505634 2.768364 2.771680 2.117057 13 C 3.768681 2.490499 4.065145 3.921390 2.905333 14 H 2.694541 2.228076 2.568180 2.768261 2.823883 15 H 4.594803 3.462122 4.749780 4.639280 3.871473 16 H 4.197701 2.744143 4.671435 4.415704 3.010862 11 12 13 14 15 11 H 0.000000 12 C 2.126356 0.000000 13 C 2.704430 1.303067 0.000000 14 H 3.010502 1.078022 2.033675 0.000000 15 H 3.737900 2.066987 1.068058 2.343139 0.000000 16 H 2.600482 2.079440 1.075813 3.012185 1.831811 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590083 1.114807 -0.115431 2 6 0 2.881707 1.142064 0.054711 3 1 0 1.096377 2.060904 -0.268025 4 1 0 3.444923 0.244190 0.239063 5 1 0 3.419715 2.064529 0.035928 6 6 0 0.749304 -0.134183 -0.108488 7 6 0 -0.749304 0.134183 0.108488 8 1 0 1.102659 -0.798192 0.674659 9 1 0 0.876005 -0.641323 -1.057785 10 1 0 -0.876005 0.641323 1.057785 11 1 0 -1.102659 0.798192 -0.674659 12 6 0 -1.590083 -1.114807 0.115431 13 6 0 -2.881707 -1.142064 -0.054711 14 1 0 -1.096377 -2.060904 0.268025 15 1 0 -3.419715 -2.064529 -0.035928 16 1 0 -3.444923 -0.244190 -0.239063 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8568754 1.2884643 1.2374844 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2447675317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685156434 A.U. after 11 cycles Convg = 0.2821D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013163479 0.009908194 0.000015410 2 6 0.015002774 -0.005160999 0.004886493 3 1 -0.005074796 -0.003297947 -0.002180630 4 1 0.001924149 0.001448001 -0.000639107 5 1 0.004268935 0.001939144 -0.000297589 6 6 -0.001541665 -0.005738709 -0.000226829 7 6 0.001541665 0.005738709 0.000226829 8 1 0.000818985 -0.001128560 -0.001632524 9 1 -0.000327555 -0.002619335 -0.001307784 10 1 0.000327555 0.002619335 0.001307784 11 1 -0.000818985 0.001128560 0.001632524 12 6 0.013163479 -0.009908194 -0.000015410 13 6 -0.015002774 0.005160999 -0.004886493 14 1 0.005074796 0.003297947 0.002180630 15 1 -0.004268935 -0.001939144 0.000297589 16 1 -0.001924149 -0.001448001 0.000639107 ------------------------------------------------------------------- Cartesian Forces: Max 0.015002774 RMS 0.005265299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021488347 RMS 0.004405911 Search for a local minimum. Step number 28 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 19 20 18 21 22 23 25 24 27 28 26 DE= 1.30D-03 DEPred=-5.88D-04 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.33D-01 DXMaxT set to 5.95D-02 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96360. Iteration 1 RMS(Cart)= 0.02553737 RMS(Int)= 0.00041952 Iteration 2 RMS(Cart)= 0.00043493 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46244 0.02149 0.01952 0.00000 0.01952 2.48196 R2 2.03717 -0.00026 -0.00030 0.00000 -0.00030 2.03687 R3 2.84524 0.00566 0.01152 0.00000 0.01152 2.85676 R4 2.03299 -0.00031 0.00043 0.00000 0.00043 2.03342 R5 2.01834 0.00383 0.00909 0.00000 0.00909 2.02743 R6 2.90608 0.00287 0.00524 0.00000 0.00524 2.91132 R7 2.05197 -0.00022 0.00313 0.00000 0.00313 2.05510 R8 2.04790 0.00233 0.00901 0.00000 0.00901 2.05691 R9 2.04790 0.00233 0.00901 0.00000 0.00901 2.05691 R10 2.05197 -0.00022 0.00313 0.00000 0.00313 2.05510 R11 2.84524 0.00566 0.01152 0.00000 0.01152 2.85676 R12 2.46244 0.02149 0.01952 0.00000 0.01952 2.48196 R13 2.03717 -0.00026 -0.00030 0.00000 -0.00030 2.03687 R14 2.01834 0.00383 0.00909 0.00000 0.00909 2.02743 R15 2.03299 -0.00031 0.00043 0.00000 0.00043 2.03342 A1 2.04213 0.00627 0.03952 0.00000 0.03952 2.08165 A2 2.17763 0.00002 0.00294 0.00000 0.00294 2.18056 A3 2.06342 -0.00630 -0.04252 0.00000 -0.04252 2.02090 A4 2.12216 0.00144 0.01114 0.00000 0.01114 2.13330 A5 2.11189 0.00195 0.01372 0.00000 0.01373 2.12561 A6 2.04894 -0.00337 -0.02467 0.00000 -0.02467 2.02427 A7 1.98239 -0.00502 -0.01927 0.00000 -0.01927 1.96312 A8 1.90591 0.00138 0.00476 0.00000 0.00476 1.91067 A9 1.89534 0.00246 0.01432 0.00000 0.01432 1.90966 A10 1.89871 0.00185 0.00469 0.00000 0.00469 1.90340 A11 1.89567 0.00105 0.00235 0.00000 0.00235 1.89802 A12 1.88343 -0.00164 -0.00647 0.00000 -0.00647 1.87696 A13 1.89567 0.00105 0.00235 0.00000 0.00235 1.89802 A14 1.89871 0.00185 0.00469 0.00000 0.00469 1.90340 A15 1.98239 -0.00502 -0.01927 0.00000 -0.01927 1.96312 A16 1.88343 -0.00164 -0.00647 0.00000 -0.00647 1.87696 A17 1.89534 0.00246 0.01432 0.00000 0.01432 1.90966 A18 1.90591 0.00138 0.00476 0.00000 0.00476 1.91067 A19 2.17763 0.00002 0.00294 0.00000 0.00294 2.18056 A20 2.06342 -0.00630 -0.04252 0.00000 -0.04252 2.02090 A21 2.04213 0.00627 0.03952 0.00000 0.03952 2.08165 A22 2.11189 0.00195 0.01372 0.00000 0.01373 2.12561 A23 2.12216 0.00144 0.01114 0.00000 0.01114 2.13330 A24 2.04894 -0.00337 -0.02467 0.00000 -0.02467 2.02427 D1 3.11263 0.00089 0.00902 0.00000 0.00902 3.12166 D2 -0.00674 -0.00036 -0.01306 0.00000 -0.01306 -0.01980 D3 -0.02498 0.00040 0.01792 0.00000 0.01791 -0.00706 D4 3.13883 -0.00086 -0.00417 0.00000 -0.00417 3.13466 D5 2.82619 -0.00031 0.01172 0.00000 0.01172 2.83791 D6 0.70369 -0.00030 0.01528 0.00000 0.01528 0.71897 D7 -1.34598 -0.00051 0.01211 0.00000 0.01211 -1.33387 D8 -0.31137 -0.00083 0.02016 0.00000 0.02016 -0.29121 D9 -2.43387 -0.00082 0.02372 0.00000 0.02372 -2.41015 D10 1.79964 -0.00103 0.02055 0.00000 0.02055 1.82019 D11 -1.03077 0.00059 0.00724 0.00000 0.00724 -1.02353 D12 1.01509 0.00025 0.00343 0.00000 0.00343 1.01852 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09574 0.00034 0.00381 0.00000 0.00381 1.09955 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01509 -0.00025 -0.00343 0.00000 -0.00343 -1.01852 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09574 -0.00034 -0.00381 0.00000 -0.00381 -1.09955 D19 1.03077 -0.00059 -0.00724 0.00000 -0.00724 1.02353 D20 -2.82619 0.00031 -0.01172 0.00000 -0.01172 -2.83791 D21 0.31137 0.00083 -0.02016 0.00000 -0.02016 0.29121 D22 1.34598 0.00051 -0.01211 0.00000 -0.01211 1.33387 D23 -1.79964 0.00103 -0.02055 0.00000 -0.02055 -1.82019 D24 -0.70369 0.00030 -0.01528 0.00000 -0.01528 -0.71897 D25 2.43387 0.00082 -0.02372 0.00000 -0.02372 2.41015 D26 -3.13883 0.00086 0.00417 0.00000 0.00417 -3.13466 D27 0.02498 -0.00040 -0.01792 0.00000 -0.01791 0.00706 D28 0.00674 0.00036 0.01306 0.00000 0.01306 0.01980 D29 -3.11263 -0.00089 -0.00902 0.00000 -0.00902 -3.12166 Item Value Threshold Converged? Maximum Force 0.021488 0.000450 NO RMS Force 0.004406 0.000300 NO Maximum Displacement 0.085783 0.001800 NO RMS Displacement 0.025571 0.001200 NO Predicted change in Energy=-8.609701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043412 3.748296 -0.110352 2 6 0 0.258813 3.783317 0.056985 3 1 0 -1.581429 4.671332 -0.252958 4 1 0 0.840451 2.893018 0.221079 5 1 0 0.806475 4.705678 0.037967 6 6 0 -1.883408 2.491428 -0.105428 7 6 0 -3.381414 2.784932 0.102645 8 1 0 -1.538533 1.827977 0.684240 9 1 0 -1.757517 1.968389 -1.051655 10 1 0 -3.507305 3.307971 1.048871 11 1 0 -3.726289 3.448383 -0.687024 12 6 0 -4.221410 1.528064 0.107569 13 6 0 -5.523635 1.493043 -0.059769 14 1 0 -3.683393 0.605028 0.250175 15 1 0 -6.071297 0.570682 -0.040750 16 1 0 -6.105273 2.383342 -0.223862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313399 0.000000 3 H 1.077865 2.066670 0.000000 4 H 2.095301 1.076039 3.041811 0.000000 5 H 2.088219 1.072868 2.405805 1.822202 0.000000 6 C 1.511732 2.506883 2.205660 2.772596 3.486966 7 C 2.537655 3.774932 2.631522 4.224909 4.607805 8 H 2.136386 2.728965 2.994136 2.647338 3.768009 9 H 2.136368 2.930637 2.823974 3.037142 3.905648 10 H 2.758342 3.923446 2.694904 4.445268 4.645880 11 H 2.760495 4.067772 2.506880 4.689158 4.759449 12 C 3.882859 5.016086 4.120633 5.243894 5.948252 13 C 5.016086 6.220586 5.067527 6.522300 7.099356 14 H 4.120633 5.067527 4.605022 5.069607 6.084347 15 H 5.948252 7.099356 6.084347 7.296168 8.025467 16 H 5.243894 6.522300 5.069607 6.978598 7.296168 6 7 8 9 10 6 C 0.000000 7 C 1.540604 0.000000 8 H 1.087512 2.156439 0.000000 9 H 1.088468 2.153182 1.755278 0.000000 10 H 2.153182 1.088468 2.489860 3.044412 0.000000 11 H 2.156439 1.087512 3.048337 2.489860 1.755278 12 C 2.537655 1.511732 2.760495 2.758342 2.136368 13 C 3.774932 2.506883 4.067772 3.923446 2.930637 14 H 2.631522 2.205660 2.506880 2.694904 2.823974 15 H 4.607805 3.486966 4.759449 4.645880 3.905648 16 H 4.224909 2.772596 4.689158 4.445268 3.037142 11 12 13 14 15 11 H 0.000000 12 C 2.136386 0.000000 13 C 2.728965 1.313399 0.000000 14 H 2.994136 1.077865 2.066670 0.000000 15 H 3.768009 2.088219 1.072868 2.405805 0.000000 16 H 2.647338 2.095301 1.076039 3.041811 1.822202 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588999 1.110116 -0.108961 2 6 0 2.891224 1.145137 0.058377 3 1 0 1.050982 2.033152 -0.251566 4 1 0 3.472862 0.254838 0.222471 5 1 0 3.438886 2.067498 0.039358 6 6 0 0.749003 -0.146752 -0.104037 7 6 0 -0.749003 0.146752 0.104037 8 1 0 1.093878 -0.810203 0.685632 9 1 0 0.874894 -0.669791 -1.050263 10 1 0 -0.874894 0.669791 1.050263 11 1 0 -1.093878 0.810203 -0.685632 12 6 0 -1.588999 -1.110116 0.108961 13 6 0 -2.891224 -1.145137 -0.058377 14 1 0 -1.050982 -2.033152 0.251566 15 1 0 -3.438886 -2.067498 -0.039358 16 1 0 -3.472862 -0.254838 -0.222471 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6948363 1.2844238 1.2328328 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6030354320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686457714 A.U. after 10 cycles Convg = 0.9761D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002871019 0.003740943 0.001601100 2 6 0.004228865 -0.000560195 0.000861875 3 1 0.000817554 -0.000645284 -0.001788713 4 1 -0.000785483 0.000229212 -0.000202943 5 1 -0.000042060 0.000453771 -0.000040177 6 6 0.000536856 -0.004245529 -0.000850269 7 6 -0.000536856 0.004245529 0.000850269 8 1 0.000001369 0.000088188 -0.001883976 9 1 -0.000426429 0.000362003 0.001091700 10 1 0.000426429 -0.000362003 -0.001091700 11 1 -0.000001369 -0.000088188 0.001883976 12 6 0.002871019 -0.003740943 -0.001601100 13 6 -0.004228865 0.000560195 -0.000861875 14 1 -0.000817554 0.000645284 0.001788713 15 1 0.000042060 -0.000453771 0.000040177 16 1 0.000785483 -0.000229212 0.000202943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245529 RMS 0.001744547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003454492 RMS 0.001014139 Search for a local minimum. Step number 29 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 19 20 18 21 22 23 25 24 27 28 26 29 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.00704 0.01252 Eigenvalues --- 0.02681 0.02681 0.02922 0.03970 0.04013 Eigenvalues --- 0.04401 0.05327 0.05998 0.09161 0.09588 Eigenvalues --- 0.12667 0.12747 0.13815 0.14368 0.15999 Eigenvalues --- 0.16000 0.16000 0.16163 0.19950 0.21974 Eigenvalues --- 0.22000 0.24365 0.28519 0.29861 0.34160 Eigenvalues --- 0.36585 0.37115 0.37156 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37632 0.38521 Eigenvalues --- 0.53930 0.720721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.30177799D-03 EMin= 4.12994348D-06 Quartic linear search produced a step of -0.00045. Maximum step size ( 0.059) exceeded in Quadratic search. -- Step size scaled by 0.064 Iteration 1 RMS(Cart)= 0.00887197 RMS(Int)= 0.00003100 Iteration 2 RMS(Cart)= 0.00004263 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48196 0.00345 0.00000 -0.00025 -0.00025 2.48172 R2 2.03687 -0.00072 0.00000 -0.00028 -0.00028 2.03659 R3 2.85676 0.00342 0.00000 0.00029 0.00029 2.85705 R4 2.03342 -0.00065 0.00000 -0.00020 -0.00020 2.03322 R5 2.02743 0.00037 0.00000 0.00033 0.00033 2.02776 R6 2.91132 0.00169 0.00000 0.00134 0.00134 2.91266 R7 2.05510 -0.00142 0.00000 -0.00026 -0.00026 2.05484 R8 2.05691 -0.00117 0.00000 0.00004 0.00004 2.05694 R9 2.05691 -0.00117 0.00000 0.00004 0.00004 2.05694 R10 2.05510 -0.00142 0.00000 -0.00026 -0.00026 2.05484 R11 2.85676 0.00342 0.00000 0.00029 0.00029 2.85705 R12 2.48196 0.00345 0.00000 -0.00025 -0.00025 2.48172 R13 2.03687 -0.00072 0.00000 -0.00028 -0.00028 2.03659 R14 2.02743 0.00037 0.00000 0.00033 0.00033 2.02776 R15 2.03342 -0.00065 0.00000 -0.00020 -0.00020 2.03322 A1 2.08165 0.00000 0.00000 0.00030 0.00030 2.08195 A2 2.18056 -0.00052 0.00000 -0.00006 -0.00006 2.18051 A3 2.02090 0.00053 0.00000 -0.00019 -0.00020 2.02070 A4 2.13330 -0.00055 0.00000 0.00046 0.00046 2.13376 A5 2.12561 0.00000 0.00000 -0.00067 -0.00067 2.12494 A6 2.02427 0.00055 0.00000 0.00022 0.00022 2.02449 A7 1.96312 -0.00053 0.00000 -0.00073 -0.00073 1.96238 A8 1.91067 0.00031 0.00000 -0.00021 -0.00021 1.91046 A9 1.90966 0.00024 0.00000 0.00017 0.00017 1.90984 A10 1.90340 0.00018 0.00000 0.00039 0.00039 1.90379 A11 1.89802 0.00025 0.00000 0.00075 0.00075 1.89878 A12 1.87696 -0.00046 0.00000 -0.00036 -0.00036 1.87660 A13 1.89802 0.00025 0.00000 0.00075 0.00075 1.89878 A14 1.90340 0.00018 0.00000 0.00039 0.00039 1.90379 A15 1.96312 -0.00053 0.00000 -0.00073 -0.00073 1.96238 A16 1.87696 -0.00046 0.00000 -0.00036 -0.00036 1.87660 A17 1.90966 0.00024 0.00000 0.00017 0.00017 1.90984 A18 1.91067 0.00031 0.00000 -0.00021 -0.00021 1.91046 A19 2.18056 -0.00052 0.00000 -0.00006 -0.00006 2.18051 A20 2.02090 0.00053 0.00000 -0.00019 -0.00020 2.02070 A21 2.08165 0.00000 0.00000 0.00030 0.00030 2.08195 A22 2.12561 0.00000 0.00000 -0.00067 -0.00067 2.12494 A23 2.13330 -0.00055 0.00000 0.00046 0.00046 2.13376 A24 2.02427 0.00055 0.00000 0.00022 0.00022 2.02449 D1 3.12166 0.00038 0.00000 0.00084 0.00085 3.12250 D2 -0.01980 0.00033 0.00000 0.00129 0.00129 -0.01851 D3 -0.00706 -0.00025 0.00000 -0.00442 -0.00442 -0.01148 D4 3.13466 -0.00031 0.00000 -0.00397 -0.00397 3.13069 D5 2.83791 -0.00033 0.00000 -0.01446 -0.01446 2.82345 D6 0.71897 -0.00043 0.00000 -0.01432 -0.01432 0.70465 D7 -1.33387 -0.00020 0.00000 -0.01387 -0.01387 -1.34774 D8 -0.29121 -0.00094 0.00000 -0.01956 -0.01956 -0.31077 D9 -2.41015 -0.00104 0.00000 -0.01942 -0.01942 -2.42957 D10 1.82019 -0.00081 0.00000 -0.01897 -0.01897 1.80123 D11 -1.02353 0.00014 0.00000 0.00026 0.00026 -1.02327 D12 1.01852 -0.00017 0.00000 0.00048 0.00048 1.01899 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09955 0.00031 0.00000 -0.00021 -0.00021 1.09934 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01852 0.00017 0.00000 -0.00048 -0.00048 -1.01899 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09955 -0.00031 0.00000 0.00021 0.00021 -1.09934 D19 1.02353 -0.00014 0.00000 -0.00026 -0.00026 1.02327 D20 -2.83791 0.00033 0.00000 0.01446 0.01446 -2.82345 D21 0.29121 0.00094 0.00000 0.01956 0.01956 0.31077 D22 1.33387 0.00020 0.00000 0.01387 0.01387 1.34774 D23 -1.82019 0.00081 0.00000 0.01897 0.01897 -1.80123 D24 -0.71897 0.00043 0.00000 0.01432 0.01432 -0.70465 D25 2.41015 0.00104 0.00000 0.01942 0.01942 2.42957 D26 -3.13466 0.00031 0.00000 0.00397 0.00397 -3.13069 D27 0.00706 0.00025 0.00000 0.00442 0.00442 0.01148 D28 0.01980 -0.00033 0.00000 -0.00129 -0.00129 0.01851 D29 -3.12166 -0.00038 0.00000 -0.00084 -0.00085 -3.12250 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.026157 0.001800 NO RMS Displacement 0.008874 0.001200 NO Predicted change in Energy=-1.460248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043555 3.748079 -0.114242 2 6 0 0.257595 3.783153 0.060268 3 1 0 -1.580069 4.670228 -0.266800 4 1 0 0.837889 2.893850 0.233567 5 1 0 0.805556 4.705482 0.038549 6 6 0 -1.883899 2.491255 -0.111184 7 6 0 -3.380923 2.785105 0.108401 8 1 0 -1.534084 1.823463 0.672439 9 1 0 -1.763887 1.973222 -1.060945 10 1 0 -3.500935 3.303138 1.058161 11 1 0 -3.730738 3.452897 -0.675222 12 6 0 -4.221267 1.528281 0.111459 13 6 0 -5.522417 1.493207 -0.063051 14 1 0 -3.684753 0.606132 0.264016 15 1 0 -6.070378 0.570878 -0.041333 16 1 0 -6.102711 2.382510 -0.236350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313269 0.000000 3 H 1.077720 2.066612 0.000000 4 H 2.095354 1.075934 3.041777 0.000000 5 H 2.087865 1.073045 2.405346 1.822386 0.000000 6 C 1.511884 2.506869 2.205550 2.772916 3.486889 7 C 2.537751 3.773225 2.633921 4.222069 4.606445 8 H 2.136266 2.724931 2.998058 2.639052 3.765869 9 H 2.136643 2.935874 2.817498 3.048369 3.908474 10 H 2.758844 3.918259 2.704475 4.435410 4.642418 11 H 2.760939 4.069006 2.504811 4.691565 4.759874 12 C 3.882821 5.014706 4.121995 5.241636 5.947174 13 C 5.014706 6.218327 5.067256 6.519454 7.097343 14 H 4.121995 5.067256 4.607422 5.068419 6.084274 15 H 5.947174 7.097343 6.084274 7.293554 8.023703 16 H 5.241636 6.519454 5.068419 6.975258 7.293554 6 7 8 9 10 6 C 0.000000 7 C 1.541314 0.000000 8 H 1.087374 2.157245 0.000000 9 H 1.088488 2.154374 1.754952 0.000000 10 H 2.154374 1.088488 2.491329 3.045754 0.000000 11 H 2.157245 1.087374 3.049022 2.491329 1.754952 12 C 2.537751 1.511884 2.760939 2.758844 2.136643 13 C 3.773225 2.506869 4.069006 3.918259 2.935874 14 H 2.633921 2.205550 2.504811 2.704475 2.817498 15 H 4.606445 3.486889 4.759874 4.642418 3.908474 16 H 4.222069 2.772916 4.691565 4.435410 3.048369 11 12 13 14 15 11 H 0.000000 12 C 2.136266 0.000000 13 C 2.724931 1.313269 0.000000 14 H 2.998058 1.077720 2.066612 0.000000 15 H 3.765869 2.087865 1.073045 2.405346 0.000000 16 H 2.639052 2.095354 1.075934 3.041777 1.822386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588856 1.109899 -0.112850 2 6 0 2.890006 1.144973 0.061659 3 1 0 1.052342 2.032048 -0.265408 4 1 0 3.470300 0.255670 0.234959 5 1 0 3.437967 2.067302 0.039941 6 6 0 0.748512 -0.146925 -0.109793 7 6 0 -0.748512 0.146925 0.109793 8 1 0 1.098327 -0.814717 0.673830 9 1 0 0.868524 -0.664958 -1.059553 10 1 0 -0.868524 0.664958 1.059553 11 1 0 -1.098327 0.814717 -0.673830 12 6 0 -1.588856 -1.109899 0.112850 13 6 0 -2.890006 -1.144973 -0.061659 14 1 0 -1.052342 -2.032048 0.265408 15 1 0 -3.437967 -2.067302 -0.039941 16 1 0 -3.470300 -0.255670 -0.234959 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6343337 1.2849445 1.2336373 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6039228263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686604324 A.U. after 9 cycles Convg = 0.7859D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002991430 0.003348624 0.001071373 2 6 0.004377096 -0.000259011 0.001064186 3 1 0.000770577 -0.000562325 -0.001715320 4 1 -0.000765741 0.000172204 -0.000245919 5 1 -0.000048296 0.000325896 0.000027585 6 6 0.000361275 -0.003816834 -0.000570784 7 6 -0.000361275 0.003816834 0.000570784 8 1 -0.000026995 0.000038235 -0.001800501 9 1 -0.000532883 0.000462517 0.001057618 10 1 0.000532883 -0.000462517 -0.001057618 11 1 0.000026995 -0.000038235 0.001800501 12 6 0.002991430 -0.003348624 -0.001071373 13 6 -0.004377096 0.000259011 -0.001064186 14 1 -0.000770577 0.000562325 0.001715320 15 1 0.000048296 -0.000325896 -0.000027585 16 1 0.000765741 -0.000172204 0.000245919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377096 RMS 0.001660715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003648964 RMS 0.000997047 Search for a local minimum. Step number 30 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 19 20 18 21 22 23 25 24 27 28 26 29 30 DE= -1.47D-04 DEPred=-1.46D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 5.95D-02 DXNew= 1.0000D-01 1.7838D-01 Trust test= 1.00D+00 RLast= 5.95D-02 DXMaxT set to 1.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01252 0.01916 Eigenvalues --- 0.02681 0.02681 0.02811 0.03677 0.03973 Eigenvalues --- 0.05266 0.05326 0.06465 0.09157 0.09887 Eigenvalues --- 0.12696 0.12744 0.13795 0.14177 0.16000 Eigenvalues --- 0.16000 0.16000 0.17545 0.19894 0.21972 Eigenvalues --- 0.22000 0.28519 0.28764 0.32691 0.34958 Eigenvalues --- 0.36033 0.37144 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.38009 0.53930 Eigenvalues --- 0.62619 7.149961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54268395D-03 EMin= 4.38591889D-09 Skip linear search -- no minimum in search direction. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.103 Iteration 1 RMS(Cart)= 0.01487442 RMS(Int)= 0.00008706 Iteration 2 RMS(Cart)= 0.00011880 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000302 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48172 0.00365 0.00000 0.00023 0.00023 2.48195 R2 2.03659 -0.00062 0.00000 -0.00062 -0.00062 2.03597 R3 2.85705 0.00326 0.00000 0.00146 0.00146 2.85850 R4 2.03322 -0.00059 0.00000 -0.00049 -0.00049 2.03273 R5 2.02776 0.00025 0.00000 0.00054 0.00054 2.02830 R6 2.91266 0.00132 0.00000 0.00243 0.00243 2.91509 R7 2.05484 -0.00133 0.00000 -0.00081 -0.00081 2.05403 R8 2.05694 -0.00120 0.00000 -0.00034 -0.00034 2.05661 R9 2.05694 -0.00120 0.00000 -0.00034 -0.00034 2.05661 R10 2.05484 -0.00133 0.00000 -0.00081 -0.00081 2.05403 R11 2.85705 0.00326 0.00000 0.00146 0.00146 2.85850 R12 2.48172 0.00365 0.00000 0.00023 0.00023 2.48195 R13 2.03659 -0.00062 0.00000 -0.00062 -0.00062 2.03597 R14 2.02776 0.00025 0.00000 0.00054 0.00054 2.02830 R15 2.03322 -0.00059 0.00000 -0.00049 -0.00049 2.03273 A1 2.08195 -0.00002 0.00000 0.00046 0.00045 2.08240 A2 2.18051 -0.00048 0.00000 -0.00054 -0.00055 2.17996 A3 2.02070 0.00051 0.00000 0.00013 0.00012 2.02082 A4 2.13376 -0.00062 0.00000 0.00019 0.00019 2.13395 A5 2.12494 0.00011 0.00000 -0.00108 -0.00108 2.12386 A6 2.02449 0.00051 0.00000 0.00089 0.00089 2.02538 A7 1.96238 -0.00034 0.00000 -0.00136 -0.00136 1.96102 A8 1.91046 0.00030 0.00000 -0.00012 -0.00012 1.91034 A9 1.90984 0.00019 0.00000 0.00022 0.00022 1.91006 A10 1.90379 0.00010 0.00000 0.00076 0.00076 1.90455 A11 1.89878 0.00013 0.00000 0.00117 0.00117 1.89995 A12 1.87660 -0.00038 0.00000 -0.00064 -0.00064 1.87596 A13 1.89878 0.00013 0.00000 0.00117 0.00117 1.89995 A14 1.90379 0.00010 0.00000 0.00076 0.00076 1.90455 A15 1.96238 -0.00034 0.00000 -0.00136 -0.00136 1.96102 A16 1.87660 -0.00038 0.00000 -0.00064 -0.00064 1.87596 A17 1.90984 0.00019 0.00000 0.00022 0.00022 1.91006 A18 1.91046 0.00030 0.00000 -0.00012 -0.00012 1.91034 A19 2.18051 -0.00048 0.00000 -0.00054 -0.00055 2.17996 A20 2.02070 0.00051 0.00000 0.00013 0.00012 2.02082 A21 2.08195 -0.00002 0.00000 0.00046 0.00045 2.08240 A22 2.12494 0.00011 0.00000 -0.00108 -0.00108 2.12386 A23 2.13376 -0.00062 0.00000 0.00019 0.00019 2.13395 A24 2.02449 0.00051 0.00000 0.00089 0.00089 2.02538 D1 3.12250 0.00036 0.00000 0.00191 0.00191 3.12441 D2 -0.01851 0.00031 0.00000 0.00288 0.00288 -0.01564 D3 -0.01148 -0.00015 0.00000 -0.00684 -0.00684 -0.01832 D4 3.13069 -0.00019 0.00000 -0.00587 -0.00587 3.12482 D5 2.82345 -0.00040 0.00000 -0.02426 -0.02426 2.79919 D6 0.70465 -0.00050 0.00000 -0.02423 -0.02423 0.68042 D7 -1.34774 -0.00033 0.00000 -0.02351 -0.02351 -1.37125 D8 -0.31077 -0.00089 0.00000 -0.03273 -0.03273 -0.34350 D9 -2.42957 -0.00099 0.00000 -0.03271 -0.03271 -2.46227 D10 1.80123 -0.00081 0.00000 -0.03199 -0.03199 1.76924 D11 -1.02327 0.00011 0.00000 0.00021 0.00021 -1.02306 D12 1.01899 -0.00022 0.00000 0.00052 0.00052 1.01951 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09934 0.00033 0.00000 -0.00031 -0.00031 1.09902 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01899 0.00022 0.00000 -0.00052 -0.00052 -1.01951 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09934 -0.00033 0.00000 0.00031 0.00031 -1.09902 D19 1.02327 -0.00011 0.00000 -0.00021 -0.00021 1.02306 D20 -2.82345 0.00040 0.00000 0.02426 0.02426 -2.79919 D21 0.31077 0.00089 0.00000 0.03273 0.03273 0.34350 D22 1.34774 0.00033 0.00000 0.02351 0.02351 1.37125 D23 -1.80123 0.00081 0.00000 0.03199 0.03199 -1.76924 D24 -0.70465 0.00050 0.00000 0.02423 0.02423 -0.68042 D25 2.42957 0.00099 0.00000 0.03271 0.03271 2.46227 D26 -3.13069 0.00019 0.00000 0.00587 0.00587 -3.12482 D27 0.01148 0.00015 0.00000 0.00684 0.00684 0.01832 D28 0.01851 -0.00031 0.00000 -0.00288 -0.00288 0.01564 D29 -3.12250 -0.00036 0.00000 -0.00191 -0.00191 -3.12441 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.044529 0.001800 NO RMS Displacement 0.014878 0.001200 NO Predicted change in Energy=-2.620707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043723 3.748327 -0.120991 2 6 0 0.255862 3.783175 0.065714 3 1 0 -1.577148 4.668946 -0.290364 4 1 0 0.832960 2.895175 0.254112 5 1 0 0.804626 4.705255 0.040045 6 6 0 -1.884748 2.491027 -0.120769 7 6 0 -3.380074 2.785333 0.117986 8 1 0 -1.526779 1.816171 0.652455 9 1 0 -1.774663 1.981480 -1.076102 10 1 0 -3.490159 3.294880 1.073319 11 1 0 -3.738043 3.460189 -0.655239 12 6 0 -4.221099 1.528033 0.118207 13 6 0 -5.520684 1.493186 -0.068498 14 1 0 -3.687674 0.607414 0.287580 15 1 0 -6.069448 0.571105 -0.042828 16 1 0 -6.097782 2.381185 -0.256896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313390 0.000000 3 H 1.077391 2.066715 0.000000 4 H 2.095354 1.075676 3.041602 0.000000 5 H 2.087592 1.073329 2.404857 1.822915 0.000000 6 C 1.512655 2.507316 2.206062 2.773051 3.487320 7 C 2.538307 3.770736 2.639184 4.216663 4.604769 8 H 2.136536 2.718672 3.004957 2.625128 3.762620 9 H 2.137349 2.944976 2.806933 3.066596 3.913754 10 H 2.759898 3.909779 2.721635 4.418170 4.637024 11 H 2.761848 4.071286 2.502737 4.694702 4.761245 12 C 3.883637 5.013143 4.125862 5.237467 5.946324 13 C 5.013143 6.215347 5.068151 6.514480 7.094979 14 H 4.125862 5.068151 4.613500 5.066666 6.085585 15 H 5.946324 7.094979 6.085585 7.289220 8.021906 16 H 5.237467 6.514480 5.066666 6.968537 7.289220 6 7 8 9 10 6 C 0.000000 7 C 1.542601 0.000000 8 H 1.086945 2.158618 0.000000 9 H 1.088310 2.156240 1.754048 0.000000 10 H 2.156240 1.088310 2.493705 3.047615 0.000000 11 H 2.158618 1.086945 3.050007 2.493705 1.754048 12 C 2.538307 1.512655 2.761848 2.759898 2.137349 13 C 3.770736 2.507316 4.071286 3.909779 2.944976 14 H 2.639184 2.206062 2.502737 2.721635 2.806933 15 H 4.604769 3.487320 4.761245 4.637024 3.913754 16 H 4.216663 2.773051 4.694702 4.418170 3.066596 11 12 13 14 15 11 H 0.000000 12 C 2.136536 0.000000 13 C 2.718672 1.313390 0.000000 14 H 3.004957 1.077391 2.066715 0.000000 15 H 3.762620 2.087592 1.073329 2.404857 0.000000 16 H 2.625128 2.095354 1.075676 3.041602 1.822915 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588688 1.110147 -0.119599 2 6 0 2.888273 1.144995 0.067106 3 1 0 1.055263 2.030766 -0.288972 4 1 0 3.465371 0.256995 0.255504 5 1 0 3.437037 2.067075 0.041436 6 6 0 0.747663 -0.147153 -0.119378 7 6 0 -0.747663 0.147153 0.119378 8 1 0 1.105632 -0.822009 0.653847 9 1 0 0.857748 -0.656700 -1.074711 10 1 0 -0.857748 0.656700 1.074711 11 1 0 -1.105632 0.822009 -0.653847 12 6 0 -1.588688 -1.110147 0.119599 13 6 0 -2.888273 -1.144995 -0.067106 14 1 0 -1.055263 -2.030766 0.288972 15 1 0 -3.437037 -2.067075 -0.041436 16 1 0 -3.465371 -0.256995 -0.255504 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5203808 1.2854724 1.2346768 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5768819787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686865816 A.U. after 10 cycles Convg = 0.5205D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002795392 0.002419226 0.000280291 2 6 0.004084094 0.000225646 0.001333176 3 1 0.000617030 -0.000403877 -0.001576322 4 1 -0.000652268 0.000068578 -0.000285668 5 1 -0.000044214 0.000100240 0.000116082 6 6 0.000065934 -0.002731097 -0.000145851 7 6 -0.000065934 0.002731097 0.000145851 8 1 -0.000015710 -0.000078118 -0.001546165 9 1 -0.000682676 0.000577933 0.000879284 10 1 0.000682676 -0.000577933 -0.000879284 11 1 0.000015710 0.000078118 0.001546165 12 6 0.002795392 -0.002419226 -0.000280291 13 6 -0.004084094 -0.000225646 -0.001333176 14 1 -0.000617030 0.000403877 0.001576322 15 1 0.000044214 -0.000100240 -0.000116082 16 1 0.000652268 -0.000068578 0.000285668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084094 RMS 0.001403479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003527880 RMS 0.000891244 Search for a local minimum. Step number 31 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 19 22 23 25 24 27 28 26 29 30 31 DE= -2.61D-04 DEPred=-2.62D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6818D-01 3.0000D-01 Trust test= 9.98D-01 RLast= 1.00D-01 DXMaxT set to 1.68D-01 Eigenvalues --- 0.00000 0.00237 0.00237 0.01253 0.01857 Eigenvalues --- 0.02400 0.02681 0.02681 0.03163 0.03979 Eigenvalues --- 0.04406 0.05324 0.06047 0.09148 0.09703 Eigenvalues --- 0.12690 0.12737 0.13116 0.13908 0.16000 Eigenvalues --- 0.16000 0.16000 0.16918 0.19637 0.21969 Eigenvalues --- 0.22000 0.28077 0.28519 0.31212 0.33843 Eigenvalues --- 0.35368 0.37139 0.37183 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37704 0.53930 Eigenvalues --- 0.56402 1.702471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 2.77D-08 Eigenvector: D21 D8 D25 D9 D10 1 -0.32465 0.32465 -0.32355 0.32355 0.31720 D23 D20 D5 D24 D6 1 -0.31720 -0.24770 0.24770 -0.24660 0.24660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-6.49396930D-04. DIIS coeffs: 5.26860 -4.26860 Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.02520073 RMS(Int)= 0.00024716 Iteration 2 RMS(Cart)= 0.00033841 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000725 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48195 0.00353 0.00001 -0.00078 -0.00077 2.48118 R2 2.03597 -0.00040 -0.00002 -0.00076 -0.00077 2.03520 R3 2.85850 0.00268 0.00004 0.00059 0.00063 2.85913 R4 2.03273 -0.00046 -0.00001 -0.00060 -0.00062 2.03212 R5 2.02830 0.00006 0.00002 0.00057 0.00058 2.02888 R6 2.91509 0.00067 0.00007 0.00342 0.00350 2.91859 R7 2.05403 -0.00106 -0.00002 -0.00092 -0.00095 2.05308 R8 2.05661 -0.00111 -0.00001 -0.00035 -0.00036 2.05625 R9 2.05661 -0.00111 -0.00001 -0.00035 -0.00036 2.05625 R10 2.05403 -0.00106 -0.00002 -0.00092 -0.00095 2.05308 R11 2.85850 0.00268 0.00004 0.00059 0.00063 2.85913 R12 2.48195 0.00353 0.00001 -0.00078 -0.00077 2.48118 R13 2.03597 -0.00040 -0.00002 -0.00076 -0.00077 2.03520 R14 2.02830 0.00006 0.00002 0.00057 0.00058 2.02888 R15 2.03273 -0.00046 -0.00001 -0.00060 -0.00062 2.03212 A1 2.08240 -0.00002 0.00001 -0.00059 -0.00060 2.08180 A2 2.17996 -0.00037 -0.00002 -0.00046 -0.00050 2.17946 A3 2.02082 0.00039 0.00000 0.00104 0.00102 2.02184 A4 2.13395 -0.00066 0.00001 0.00058 0.00058 2.13453 A5 2.12386 0.00026 -0.00003 -0.00215 -0.00219 2.12167 A6 2.02538 0.00040 0.00003 0.00157 0.00160 2.02698 A7 1.96102 -0.00001 -0.00004 -0.00146 -0.00150 1.95952 A8 1.91034 0.00025 0.00000 -0.00052 -0.00053 1.90981 A9 1.91006 0.00009 0.00001 -0.00005 -0.00004 1.91002 A10 1.90455 -0.00004 0.00002 0.00092 0.00094 1.90549 A11 1.89995 -0.00006 0.00004 0.00174 0.00177 1.90172 A12 1.87596 -0.00023 -0.00002 -0.00058 -0.00060 1.87536 A13 1.89995 -0.00006 0.00004 0.00174 0.00177 1.90172 A14 1.90455 -0.00004 0.00002 0.00092 0.00094 1.90549 A15 1.96102 -0.00001 -0.00004 -0.00146 -0.00150 1.95952 A16 1.87596 -0.00023 -0.00002 -0.00058 -0.00060 1.87536 A17 1.91006 0.00009 0.00001 -0.00005 -0.00004 1.91002 A18 1.91034 0.00025 0.00000 -0.00052 -0.00053 1.90981 A19 2.17996 -0.00037 -0.00002 -0.00046 -0.00050 2.17946 A20 2.02082 0.00039 0.00000 0.00104 0.00102 2.02184 A21 2.08240 -0.00002 0.00001 -0.00059 -0.00060 2.08180 A22 2.12386 0.00026 -0.00003 -0.00215 -0.00219 2.12167 A23 2.13395 -0.00066 0.00001 0.00058 0.00058 2.13453 A24 2.02538 0.00040 0.00003 0.00157 0.00160 2.02698 D1 3.12441 0.00030 0.00006 0.00224 0.00230 3.12671 D2 -0.01564 0.00026 0.00009 0.00340 0.00348 -0.01216 D3 -0.01832 0.00001 -0.00021 -0.01084 -0.01104 -0.02936 D4 3.12482 -0.00003 -0.00018 -0.00968 -0.00986 3.11496 D5 2.79919 -0.00051 -0.00074 -0.04092 -0.04165 2.75754 D6 0.68042 -0.00062 -0.00074 -0.04075 -0.04149 0.63893 D7 -1.37125 -0.00053 -0.00072 -0.03971 -0.04043 -1.41168 D8 -0.34350 -0.00079 -0.00100 -0.05358 -0.05458 -0.39809 D9 -2.46227 -0.00090 -0.00100 -0.05341 -0.05441 -2.51669 D10 1.76924 -0.00081 -0.00098 -0.05238 -0.05336 1.71588 D11 -1.02306 0.00006 0.00001 0.00019 0.00019 -1.02287 D12 1.01951 -0.00027 0.00002 0.00099 0.00100 1.02052 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09902 0.00034 -0.00001 -0.00080 -0.00081 1.09821 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01951 0.00027 -0.00002 -0.00099 -0.00100 -1.02052 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09902 -0.00034 0.00001 0.00080 0.00081 -1.09821 D19 1.02306 -0.00006 -0.00001 -0.00019 -0.00019 1.02287 D20 -2.79919 0.00051 0.00074 0.04092 0.04165 -2.75754 D21 0.34350 0.00079 0.00100 0.05358 0.05458 0.39809 D22 1.37125 0.00053 0.00072 0.03971 0.04043 1.41168 D23 -1.76924 0.00081 0.00098 0.05238 0.05336 -1.71588 D24 -0.68042 0.00062 0.00074 0.04075 0.04149 -0.63893 D25 2.46227 0.00090 0.00100 0.05341 0.05441 2.51669 D26 -3.12482 0.00003 0.00018 0.00968 0.00986 -3.11496 D27 0.01832 -0.00001 0.00021 0.01084 0.01104 0.02936 D28 0.01564 -0.00026 -0.00009 -0.00340 -0.00348 0.01216 D29 -3.12441 -0.00030 -0.00006 -0.00224 -0.00230 -3.12671 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.074316 0.001800 NO RMS Displacement 0.025212 0.001200 NO Predicted change in Energy=-4.149055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044383 3.748146 -0.132738 2 6 0 0.251615 3.782790 0.074901 3 1 0 -1.570988 4.666723 -0.329690 4 1 0 0.823122 2.897398 0.288994 5 1 0 0.801560 4.704305 0.042199 6 6 0 -1.886527 2.491201 -0.136987 7 6 0 -3.378295 2.785159 0.134204 8 1 0 -1.514929 1.804769 0.618715 9 1 0 -1.793373 1.996215 -1.101514 10 1 0 -3.471449 3.280145 1.098731 11 1 0 -3.749893 3.471591 -0.621499 12 6 0 -4.220439 1.528214 0.129954 13 6 0 -5.516437 1.493570 -0.077684 14 1 0 -3.693834 0.609637 0.326907 15 1 0 -6.066382 0.572055 -0.044983 16 1 0 -6.087944 2.378962 -0.291777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312983 0.000000 3 H 1.076981 2.065650 0.000000 4 H 2.095043 1.075349 3.040566 0.000000 5 H 2.086228 1.073638 2.401811 1.823810 0.000000 6 C 1.512988 2.506940 2.206716 2.772842 3.486509 7 C 2.538847 3.764974 2.649876 4.205766 4.600301 8 H 2.136073 2.707209 3.015526 2.601737 3.755768 9 H 2.137469 2.959355 2.788688 3.097046 3.921161 10 H 2.761555 3.893852 2.752224 4.386970 4.626348 11 H 2.763178 4.073559 2.502224 4.697996 4.761912 12 C 3.883868 5.008533 4.132929 5.228524 5.942703 13 C 5.008533 6.207595 5.069416 6.503476 7.088037 14 H 4.132929 5.069416 4.625749 5.063417 6.087359 15 H 5.942703 7.088037 6.087359 7.279013 8.015717 16 H 5.228524 6.503476 5.063417 6.954776 7.279013 6 7 8 9 10 6 C 0.000000 7 C 1.544451 0.000000 8 H 1.086443 2.160567 0.000000 9 H 1.088118 2.159030 1.753104 0.000000 10 H 2.159030 1.088118 2.497022 3.050490 0.000000 11 H 2.160567 1.086443 3.051473 2.497022 1.753104 12 C 2.538847 1.512988 2.763178 2.761555 2.137469 13 C 3.764974 2.506940 4.073559 3.893852 2.959355 14 H 2.649876 2.206716 2.502224 2.752224 2.788688 15 H 4.600301 3.486509 4.761912 4.626348 3.921161 16 H 4.205766 2.772842 4.697996 4.386970 3.097046 11 12 13 14 15 11 H 0.000000 12 C 2.136073 0.000000 13 C 2.707209 1.312983 0.000000 14 H 3.015526 1.076981 2.065650 0.000000 15 H 3.755768 2.086228 1.073638 2.401811 0.000000 16 H 2.601737 2.095043 1.075349 3.040566 1.823810 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588028 1.109966 -0.131346 2 6 0 2.884026 1.144610 0.076293 3 1 0 1.061423 2.028543 -0.328298 4 1 0 3.455533 0.259218 0.290386 5 1 0 3.433971 2.066125 0.043591 6 6 0 0.745884 -0.146979 -0.135595 7 6 0 -0.745884 0.146979 0.135595 8 1 0 1.117482 -0.833411 0.620107 9 1 0 0.839038 -0.641965 -1.100123 10 1 0 -0.839038 0.641965 1.100123 11 1 0 -1.117482 0.833411 -0.620107 12 6 0 -1.588028 -1.109966 0.131346 13 6 0 -2.884026 -1.144610 -0.076293 14 1 0 -1.061423 -2.028543 0.328298 15 1 0 -3.433971 -2.066125 -0.043591 16 1 0 -3.455533 -0.259218 -0.290386 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3306245 1.2872303 1.2374312 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5943441246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687279155 A.U. after 10 cycles Convg = 0.3363D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003041257 0.001433475 -0.001019825 2 6 0.004420821 0.000870365 0.001838718 3 1 0.000257788 -0.000267304 -0.001412869 4 1 -0.000482557 -0.000048858 -0.000373204 5 1 0.000068541 -0.000185321 0.000315878 6 6 -0.000459997 -0.001467261 0.000606648 7 6 0.000459997 0.001467261 -0.000606648 8 1 -0.000025264 -0.000262468 -0.001273624 9 1 -0.000933861 0.000717671 0.000692395 10 1 0.000933861 -0.000717671 -0.000692395 11 1 0.000025264 0.000262468 0.001273624 12 6 0.003041257 -0.001433475 0.001019825 13 6 -0.004420821 -0.000870365 -0.001838718 14 1 -0.000257788 0.000267304 0.001412869 15 1 -0.000068541 0.000185321 -0.000315878 16 1 0.000482557 0.000048858 0.000373204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420821 RMS 0.001368764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004253473 RMS 0.000937134 Search for a local minimum. Step number 32 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 25 24 27 28 26 29 30 31 32 DE= -4.13D-04 DEPred=-4.15D-04 R= 9.96D-01 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.8284D-01 5.0454D-01 Trust test= 9.96D-01 RLast= 1.68D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00000 0.00237 0.00237 0.01252 0.01901 Eigenvalues --- 0.02482 0.02681 0.02681 0.03309 0.03986 Eigenvalues --- 0.04536 0.05321 0.05970 0.09135 0.09140 Eigenvalues --- 0.10616 0.12717 0.12729 0.14192 0.15999 Eigenvalues --- 0.16000 0.16000 0.16918 0.19291 0.21965 Eigenvalues --- 0.22000 0.23170 0.28519 0.31466 0.32352 Eigenvalues --- 0.35443 0.37132 0.37156 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37688 0.49962 Eigenvalues --- 0.53930 1.859131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 1.36D-07 Eigenvector: D21 D8 D25 D9 D10 1 -0.32120 0.32120 -0.31836 0.31836 0.31428 D23 D20 D5 D24 D6 1 -0.31428 -0.25400 0.25400 -0.25116 0.25116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-6.22616912D-04. DIIS coeffs: 3.90843 -2.90843 0.00000 Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.012 Iteration 1 RMS(Cart)= 0.04261148 RMS(Int)= 0.00069717 Iteration 2 RMS(Cart)= 0.00096380 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001564 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48118 0.00425 -0.00003 -0.00185 -0.00188 2.47930 R2 2.03520 -0.00010 -0.00003 -0.00104 -0.00106 2.03413 R3 2.85913 0.00218 0.00002 -0.00127 -0.00125 2.85789 R4 2.03212 -0.00029 -0.00002 -0.00080 -0.00083 2.03129 R5 2.02888 -0.00013 0.00002 0.00123 0.00126 2.03014 R6 2.91859 -0.00023 0.00013 0.00614 0.00627 2.92486 R7 2.05308 -0.00073 -0.00003 -0.00070 -0.00073 2.05235 R8 2.05625 -0.00102 -0.00001 0.00032 0.00031 2.05655 R9 2.05625 -0.00102 -0.00001 0.00032 0.00031 2.05655 R10 2.05308 -0.00073 -0.00003 -0.00070 -0.00073 2.05235 R11 2.85913 0.00218 0.00002 -0.00127 -0.00125 2.85789 R12 2.48118 0.00425 -0.00003 -0.00185 -0.00188 2.47930 R13 2.03520 -0.00010 -0.00003 -0.00104 -0.00106 2.03413 R14 2.02888 -0.00013 0.00002 0.00123 0.00126 2.03014 R15 2.03212 -0.00029 -0.00002 -0.00080 -0.00083 2.03129 A1 2.08180 0.00014 -0.00002 -0.00097 -0.00104 2.08076 A2 2.17946 -0.00020 -0.00002 0.00020 0.00013 2.17959 A3 2.02184 0.00006 0.00004 0.00055 0.00054 2.02238 A4 2.13453 -0.00076 0.00002 0.00221 0.00223 2.13676 A5 2.12167 0.00060 -0.00008 -0.00360 -0.00368 2.11798 A6 2.02698 0.00016 0.00006 0.00139 0.00145 2.02843 A7 1.95952 0.00037 -0.00005 -0.00264 -0.00269 1.95683 A8 1.90981 0.00022 -0.00002 -0.00107 -0.00109 1.90872 A9 1.91002 0.00001 0.00000 0.00011 0.00011 1.91013 A10 1.90549 -0.00021 0.00003 0.00138 0.00141 1.90691 A11 1.90172 -0.00034 0.00006 0.00278 0.00285 1.90457 A12 1.87536 -0.00006 -0.00002 -0.00046 -0.00048 1.87487 A13 1.90172 -0.00034 0.00006 0.00278 0.00285 1.90457 A14 1.90549 -0.00021 0.00003 0.00138 0.00141 1.90691 A15 1.95952 0.00037 -0.00005 -0.00264 -0.00269 1.95683 A16 1.87536 -0.00006 -0.00002 -0.00046 -0.00048 1.87487 A17 1.91002 0.00001 0.00000 0.00011 0.00011 1.91013 A18 1.90981 0.00022 -0.00002 -0.00107 -0.00109 1.90872 A19 2.17946 -0.00020 -0.00002 0.00020 0.00013 2.17959 A20 2.02184 0.00006 0.00004 0.00055 0.00054 2.02238 A21 2.08180 0.00014 -0.00002 -0.00097 -0.00104 2.08076 A22 2.12167 0.00060 -0.00008 -0.00360 -0.00368 2.11798 A23 2.13453 -0.00076 0.00002 0.00221 0.00223 2.13676 A24 2.02698 0.00016 0.00006 0.00139 0.00145 2.02843 D1 3.12671 0.00024 0.00008 0.00277 0.00285 3.12955 D2 -0.01216 0.00022 0.00013 0.00349 0.00361 -0.00855 D3 -0.02936 0.00027 -0.00040 -0.01638 -0.01677 -0.04614 D4 3.11496 0.00025 -0.00036 -0.01566 -0.01602 3.09894 D5 2.75754 -0.00066 -0.00151 -0.07029 -0.07179 2.68574 D6 0.63893 -0.00079 -0.00150 -0.06954 -0.07104 0.56789 D7 -1.41168 -0.00085 -0.00147 -0.06843 -0.06989 -1.48157 D8 -0.39809 -0.00063 -0.00198 -0.08886 -0.09084 -0.48893 D9 -2.51669 -0.00076 -0.00197 -0.08811 -0.09009 -2.60678 D10 1.71588 -0.00082 -0.00193 -0.08700 -0.08894 1.62694 D11 -1.02287 0.00001 0.00001 0.00034 0.00034 -1.02252 D12 1.02052 -0.00038 0.00004 0.00214 0.00218 1.02269 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09821 0.00038 -0.00003 -0.00180 -0.00184 1.09637 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02052 0.00038 -0.00004 -0.00214 -0.00218 -1.02269 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09821 -0.00038 0.00003 0.00180 0.00184 -1.09637 D19 1.02287 -0.00001 -0.00001 -0.00034 -0.00034 1.02252 D20 -2.75754 0.00066 0.00151 0.07029 0.07179 -2.68574 D21 0.39809 0.00063 0.00198 0.08886 0.09084 0.48893 D22 1.41168 0.00085 0.00147 0.06843 0.06989 1.48157 D23 -1.71588 0.00082 0.00193 0.08700 0.08894 -1.62694 D24 -0.63893 0.00079 0.00150 0.06954 0.07104 -0.56789 D25 2.51669 0.00076 0.00197 0.08811 0.09009 2.60678 D26 -3.11496 -0.00025 0.00036 0.01566 0.01602 -3.09894 D27 0.02936 -0.00027 0.00040 0.01638 0.01677 0.04614 D28 0.01216 -0.00022 -0.00013 -0.00349 -0.00361 0.00855 D29 -3.12671 -0.00024 -0.00008 -0.00277 -0.00285 -3.12955 Item Value Threshold Converged? Maximum Force 0.004253 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.123654 0.001800 NO RMS Displacement 0.042647 0.001200 NO Predicted change in Energy=-6.702415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046182 3.746414 -0.153194 2 6 0 0.242475 3.781648 0.090610 3 1 0 -1.560367 4.660613 -0.395125 4 1 0 0.804724 2.902310 0.347660 5 1 0 0.794825 4.701997 0.045964 6 6 0 -1.890254 2.491604 -0.164528 7 6 0 -3.374568 2.784756 0.161745 8 1 0 -1.496495 1.786224 0.561358 9 1 0 -1.826662 2.021085 -1.143773 10 1 0 -3.438160 3.255275 1.140990 11 1 0 -3.768327 3.490136 -0.564141 12 6 0 -4.218640 1.529946 0.150411 13 6 0 -5.507297 1.494712 -0.093393 14 1 0 -3.704455 0.615747 0.392342 15 1 0 -6.059647 0.574363 -0.048748 16 1 0 -6.069546 2.374050 -0.350444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311990 0.000000 3 H 1.076418 2.063675 0.000000 4 H 2.095047 1.074912 3.039245 0.000000 5 H 2.083773 1.074302 2.396497 1.824826 0.000000 6 C 1.512328 2.505562 2.206037 2.773792 3.484220 7 C 2.538771 3.752580 2.668383 4.185077 4.590540 8 H 2.134412 2.688372 3.030025 2.566501 3.743997 9 H 2.137090 2.984060 2.756536 3.150416 3.933822 10 H 2.763638 3.863605 2.803700 4.330823 4.605459 11 H 2.764892 4.074335 2.504729 4.699970 4.760587 12 C 3.881933 4.997528 4.143079 5.211188 5.933603 13 C 4.997528 6.190623 5.068750 6.482089 7.072683 14 H 4.143079 5.068750 4.645229 5.055993 6.087769 15 H 5.933603 7.072683 6.087769 7.259205 8.001882 16 H 5.211188 6.482089 5.055993 6.929791 7.259205 6 7 8 9 10 6 C 0.000000 7 C 1.547767 0.000000 8 H 1.086056 2.164236 0.000000 9 H 1.088280 2.164160 1.752610 0.000000 10 H 2.164160 1.088280 2.502828 3.056190 0.000000 11 H 2.164236 1.086056 3.054715 2.502828 1.752610 12 C 2.538771 1.512328 2.764892 2.763638 2.137090 13 C 3.752580 2.505562 4.074335 3.863605 2.984060 14 H 2.668383 2.206037 2.504729 2.803700 2.756536 15 H 4.590540 3.484220 4.760587 4.605459 3.933822 16 H 4.185077 2.773792 4.699970 4.330823 3.150416 11 12 13 14 15 11 H 0.000000 12 C 2.134412 0.000000 13 C 2.688372 1.311990 0.000000 14 H 3.030025 1.076418 2.063675 0.000000 15 H 3.743997 2.083773 1.074302 2.396497 0.000000 16 H 2.566501 2.095047 1.074912 3.039245 1.824826 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586229 1.108234 -0.151803 2 6 0 2.874886 1.143468 0.092002 3 1 0 1.072044 2.022433 -0.393733 4 1 0 3.437135 0.264130 0.349052 5 1 0 3.427236 2.063817 0.047356 6 6 0 0.742157 -0.146576 -0.163137 7 6 0 -0.742157 0.146576 0.163137 8 1 0 1.135916 -0.851956 0.562749 9 1 0 0.805749 -0.617095 -1.142382 10 1 0 -0.805749 0.617095 1.142382 11 1 0 -1.135916 0.851956 -0.562749 12 6 0 -1.586229 -1.108234 0.151803 13 6 0 -2.874886 -1.143468 -0.092002 14 1 0 -1.072044 -2.022433 0.393733 15 1 0 -3.427236 -2.063817 -0.047356 16 1 0 -3.437135 -0.264130 -0.349052 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9837497 1.2914685 1.2437084 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6807898234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.687936938 A.U. after 10 cycles Convg = 0.7220D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003634979 0.000273399 -0.003107426 2 6 0.005637498 0.002077437 0.002594764 3 1 -0.000225154 -0.000019656 -0.001219124 4 1 -0.000362677 -0.000279941 -0.000541439 5 1 0.000136004 -0.000678491 0.000739018 6 6 -0.001444410 -0.000069450 0.001936025 7 6 0.001444410 0.000069450 -0.001936025 8 1 -0.000175919 -0.000465399 -0.001064779 9 1 -0.001362166 0.001033015 0.000755789 10 1 0.001362166 -0.001033015 -0.000755789 11 1 0.000175919 0.000465399 0.001064779 12 6 0.003634979 -0.000273399 0.003107426 13 6 -0.005637498 -0.002077437 -0.002594764 14 1 0.000225154 0.000019656 0.001219124 15 1 -0.000136004 0.000678491 -0.000739018 16 1 0.000362677 0.000279941 0.000541439 ------------------------------------------------------------------- Cartesian Forces: Max 0.005637498 RMS 0.001820642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005863542 RMS 0.001253171 Search for a local minimum. Step number 33 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 25 27 28 30 31 32 33 DE= -6.58D-04 DEPred=-6.70D-04 R= 9.81D-01 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 4.7568D-01 8.4853D-01 Trust test= 9.81D-01 RLast= 2.83D-01 DXMaxT set to 4.76D-01 Use linear search instead of GDIIS. Linear search step of 0.566 exceeds DXMaxT= 0.476 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08538205 RMS(Int)= 0.00279626 Iteration 2 RMS(Cart)= 0.00383769 RMS(Int)= 0.00009236 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00009224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009224 ClnCor: largest displacement from symmetrization is 3.81D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47930 0.00586 -0.00375 0.00000 -0.00375 2.47555 R2 2.03413 0.00036 -0.00213 0.00000 -0.00213 2.03201 R3 2.85789 0.00199 -0.00250 0.00000 -0.00250 2.85539 R4 2.03129 -0.00009 -0.00165 0.00000 -0.00165 2.02963 R5 2.03014 -0.00054 0.00251 0.00000 0.00251 2.03265 R6 2.92486 -0.00175 0.01253 0.00000 0.01253 2.93739 R7 2.05235 -0.00047 -0.00147 0.00000 -0.00147 2.05088 R8 2.05655 -0.00121 0.00061 0.00000 0.00061 2.05716 R9 2.05655 -0.00121 0.00061 0.00000 0.00061 2.05716 R10 2.05235 -0.00047 -0.00147 0.00000 -0.00147 2.05088 R11 2.85789 0.00199 -0.00250 0.00000 -0.00250 2.85539 R12 2.47930 0.00586 -0.00375 0.00000 -0.00375 2.47555 R13 2.03413 0.00036 -0.00213 0.00000 -0.00213 2.03201 R14 2.03014 -0.00054 0.00251 0.00000 0.00251 2.03265 R15 2.03129 -0.00009 -0.00165 0.00000 -0.00165 2.02963 A1 2.08076 0.00037 -0.00209 0.00000 -0.00239 2.07837 A2 2.17959 -0.00003 0.00025 0.00000 -0.00006 2.17953 A3 2.02238 -0.00032 0.00108 0.00000 0.00077 2.02314 A4 2.13676 -0.00109 0.00446 0.00000 0.00446 2.14123 A5 2.11798 0.00118 -0.00737 0.00000 -0.00737 2.11062 A6 2.02843 -0.00009 0.00290 0.00000 0.00290 2.03133 A7 1.95683 0.00104 -0.00539 0.00000 -0.00538 1.95144 A8 1.90872 0.00022 -0.00218 0.00000 -0.00218 1.90654 A9 1.91013 -0.00013 0.00022 0.00000 0.00024 1.91037 A10 1.90691 -0.00052 0.00282 0.00000 0.00280 1.90971 A11 1.90457 -0.00084 0.00569 0.00000 0.00569 1.91026 A12 1.87487 0.00020 -0.00097 0.00000 -0.00099 1.87388 A13 1.90457 -0.00084 0.00569 0.00000 0.00569 1.91026 A14 1.90691 -0.00052 0.00282 0.00000 0.00280 1.90971 A15 1.95683 0.00104 -0.00539 0.00000 -0.00538 1.95144 A16 1.87487 0.00020 -0.00097 0.00000 -0.00099 1.87388 A17 1.91013 -0.00013 0.00022 0.00000 0.00024 1.91037 A18 1.90872 0.00022 -0.00218 0.00000 -0.00218 1.90654 A19 2.17959 -0.00003 0.00025 0.00000 -0.00006 2.17953 A20 2.02238 -0.00032 0.00108 0.00000 0.00077 2.02314 A21 2.08076 0.00037 -0.00209 0.00000 -0.00239 2.07837 A22 2.11798 0.00118 -0.00737 0.00000 -0.00737 2.11062 A23 2.13676 -0.00109 0.00446 0.00000 0.00446 2.14123 A24 2.02843 -0.00009 0.00290 0.00000 0.00290 2.03133 D1 3.12955 0.00017 0.00570 0.00000 0.00567 3.13522 D2 -0.00855 0.00024 0.00722 0.00000 0.00718 -0.00137 D3 -0.04614 0.00069 -0.03355 0.00000 -0.03352 -0.07965 D4 3.09894 0.00077 -0.03203 0.00000 -0.03200 3.06694 D5 2.68574 -0.00086 -0.14358 0.00000 -0.14356 2.54218 D6 0.56789 -0.00104 -0.14209 0.00000 -0.14208 0.42581 D7 -1.48157 -0.00133 -0.13978 0.00000 -0.13976 -1.62133 D8 -0.48893 -0.00034 -0.18168 0.00000 -0.18169 -0.67061 D9 -2.60678 -0.00052 -0.18018 0.00000 -0.18020 -2.78698 D10 1.62694 -0.00081 -0.17787 0.00000 -0.17788 1.44906 D11 -1.02252 -0.00006 0.00068 0.00000 0.00067 -1.02185 D12 1.02269 -0.00060 0.00435 0.00000 0.00436 1.02706 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09637 0.00054 -0.00367 0.00000 -0.00369 1.09268 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02269 0.00060 -0.00435 0.00000 -0.00436 -1.02706 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09637 -0.00054 0.00367 0.00000 0.00369 -1.09268 D19 1.02252 0.00006 -0.00068 0.00000 -0.00067 1.02185 D20 -2.68574 0.00086 0.14358 0.00000 0.14356 -2.54218 D21 0.48893 0.00034 0.18168 0.00000 0.18169 0.67061 D22 1.48157 0.00133 0.13978 0.00000 0.13976 1.62133 D23 -1.62694 0.00081 0.17787 0.00000 0.17788 -1.44906 D24 -0.56789 0.00104 0.14209 0.00000 0.14208 -0.42581 D25 2.60678 0.00052 0.18018 0.00000 0.18020 2.78698 D26 -3.09894 -0.00077 0.03203 0.00000 0.03200 -3.06694 D27 0.04614 -0.00069 0.03355 0.00000 0.03352 0.07965 D28 0.00855 -0.00024 -0.00722 0.00000 -0.00718 0.00137 D29 -3.12955 -0.00017 -0.00570 0.00000 -0.00567 -3.13522 Item Value Threshold Converged? Maximum Force 0.005864 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.244000 0.001800 NO RMS Displacement 0.085539 0.001200 NO Predicted change in Energy=-1.207021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051206 3.743836 -0.193980 2 6 0 0.219727 3.779684 0.121547 3 1 0 -1.533391 4.646430 -0.524244 4 1 0 0.757082 2.914804 0.463288 5 1 0 0.780823 4.694797 0.052845 6 6 0 -1.900334 2.494240 -0.219070 7 6 0 -3.364488 2.782120 0.216286 8 1 0 -1.465760 1.753248 0.444188 9 1 0 -1.896768 2.073525 -1.223083 10 1 0 -3.368054 3.202835 1.220299 11 1 0 -3.799062 3.523112 -0.446971 12 6 0 -4.213616 1.532524 0.191197 13 6 0 -5.484549 1.496676 -0.124331 14 1 0 -3.731431 0.629930 0.521461 15 1 0 -6.045645 0.581563 -0.055629 16 1 0 -6.021904 2.361556 -0.466071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310005 0.000000 3 H 1.075292 2.059543 0.000000 4 H 2.095041 1.074036 3.036448 0.000000 5 H 2.078840 1.075630 2.385573 1.826856 0.000000 6 C 1.511006 2.502607 2.204473 2.775670 3.479223 7 C 2.538601 3.721654 2.716054 4.131096 4.568222 8 H 2.131092 2.655448 3.051710 2.508107 3.721960 9 H 2.136344 3.032912 2.690772 3.254921 3.958352 10 H 2.767789 3.796338 2.914341 4.203900 4.560930 11 H 2.768292 4.066904 2.530036 4.685836 4.753737 12 C 3.878029 4.970826 4.170356 5.166486 5.912997 13 C 4.970826 6.149093 5.068779 6.427623 7.036636 14 H 4.170356 5.068779 4.696503 5.036941 6.091237 15 H 5.912997 7.036636 6.091237 7.210435 7.970641 16 H 5.166486 6.427623 5.036941 6.864724 7.210435 6 7 8 9 10 6 C 0.000000 7 C 1.554399 0.000000 8 H 1.085280 2.171563 0.000000 9 H 1.088603 2.174418 1.751609 0.000000 10 H 2.174418 1.088603 2.514433 3.067595 0.000000 11 H 2.171563 1.085280 3.061190 2.514433 1.751609 12 C 2.538601 1.511006 2.768292 2.767789 2.136344 13 C 3.721654 2.502607 4.066904 3.796338 3.032912 14 H 2.716054 2.204473 2.530036 2.914341 2.690772 15 H 4.568222 3.479223 4.753737 4.560930 3.958352 16 H 4.131096 2.775670 4.685836 4.203900 3.254921 11 12 13 14 15 11 H 0.000000 12 C 2.131092 0.000000 13 C 2.655448 1.310005 0.000000 14 H 3.051710 1.075292 2.059543 0.000000 15 H 3.721960 2.078840 1.075630 2.385573 0.000000 16 H 2.508107 2.095041 1.074036 3.036448 1.826856 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581205 1.105656 -0.192588 2 6 0 2.852138 1.141504 0.122939 3 1 0 1.099020 2.008250 -0.522853 4 1 0 3.389493 0.276624 0.464679 5 1 0 3.413234 2.056617 0.054237 6 6 0 0.732077 -0.143940 -0.217678 7 6 0 -0.732077 0.143940 0.217678 8 1 0 1.166651 -0.884932 0.445579 9 1 0 0.735643 -0.564655 -1.221691 10 1 0 -0.735643 0.564655 1.221691 11 1 0 -1.166651 0.884932 -0.445579 12 6 0 -1.581205 -1.105656 0.192588 13 6 0 -2.852138 -1.141504 -0.122939 14 1 0 -1.099020 -2.008250 0.522853 15 1 0 -3.413234 -2.056617 -0.054237 16 1 0 -3.389493 -0.276624 -0.464679 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1858168 1.3017594 1.2593248 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8898832912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689021057 A.U. after 11 cycles Convg = 0.3617D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004537979 -0.002313179 -0.007494881 2 6 0.008057330 0.004536659 0.004028070 3 1 -0.001306281 0.000572381 -0.000786749 4 1 -0.000071025 -0.000808902 -0.000932806 5 1 0.000178316 -0.001554467 0.001803087 6 6 -0.003176845 0.002618328 0.004879271 7 6 0.003176845 -0.002618328 -0.004879271 8 1 -0.000502587 -0.000846468 -0.000516865 9 1 -0.002096340 0.001627322 0.001112247 10 1 0.002096340 -0.001627322 -0.001112247 11 1 0.000502587 0.000846468 0.000516865 12 6 0.004537979 0.002313179 0.007494881 13 6 -0.008057330 -0.004536659 -0.004028070 14 1 0.001306281 -0.000572381 0.000786749 15 1 -0.000178316 0.001554467 -0.001803087 16 1 0.000071025 0.000808902 0.000932806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057330 RMS 0.003188506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009160391 RMS 0.002047201 Search for a local minimum. Step number 34 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 33 34 Use linear search instead of GDIIS. Linear search step of 0.491 exceeds DXMaxT= 0.476 but not scaled. Quartic linear search produced a step of 0.86734. Iteration 1 RMS(Cart)= 0.07438946 RMS(Int)= 0.00211849 Iteration 2 RMS(Cart)= 0.00286404 RMS(Int)= 0.00009965 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00009962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009962 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47555 0.00916 -0.00325 0.00000 -0.00325 2.47230 R2 2.03201 0.00131 -0.00185 0.00000 -0.00185 2.03016 R3 2.85539 0.00161 -0.00217 0.00000 -0.00217 2.85322 R4 2.02963 0.00032 -0.00143 0.00000 -0.00143 2.02820 R5 2.03265 -0.00134 0.00218 0.00000 0.00218 2.03482 R6 2.93739 -0.00455 0.01087 0.00000 0.01087 2.94826 R7 2.05088 0.00006 -0.00127 0.00000 -0.00127 2.04961 R8 2.05716 -0.00166 0.00053 0.00000 0.00053 2.05769 R9 2.05716 -0.00166 0.00053 0.00000 0.00053 2.05769 R10 2.05088 0.00006 -0.00127 0.00000 -0.00127 2.04961 R11 2.85539 0.00161 -0.00217 0.00000 -0.00217 2.85322 R12 2.47555 0.00916 -0.00325 0.00000 -0.00325 2.47230 R13 2.03201 0.00131 -0.00185 0.00000 -0.00185 2.03016 R14 2.03265 -0.00134 0.00218 0.00000 0.00218 2.03482 R15 2.02963 0.00032 -0.00143 0.00000 -0.00143 2.02820 A1 2.07837 0.00079 -0.00207 0.00000 -0.00240 2.07597 A2 2.17953 0.00039 -0.00005 0.00000 -0.00038 2.17915 A3 2.02314 -0.00108 0.00067 0.00000 0.00033 2.02348 A4 2.14123 -0.00178 0.00387 0.00000 0.00387 2.14510 A5 2.11062 0.00238 -0.00639 0.00000 -0.00639 2.10423 A6 2.03133 -0.00060 0.00252 0.00000 0.00251 2.03385 A7 1.95144 0.00238 -0.00467 0.00000 -0.00466 1.94678 A8 1.90654 0.00019 -0.00189 0.00000 -0.00189 1.90465 A9 1.91037 -0.00041 0.00021 0.00000 0.00022 1.91059 A10 1.90971 -0.00110 0.00243 0.00000 0.00241 1.91212 A11 1.91026 -0.00185 0.00493 0.00000 0.00493 1.91518 A12 1.87388 0.00073 -0.00086 0.00000 -0.00088 1.87301 A13 1.91026 -0.00185 0.00493 0.00000 0.00493 1.91518 A14 1.90971 -0.00110 0.00243 0.00000 0.00241 1.91212 A15 1.95144 0.00238 -0.00467 0.00000 -0.00466 1.94678 A16 1.87388 0.00073 -0.00086 0.00000 -0.00088 1.87301 A17 1.91037 -0.00041 0.00021 0.00000 0.00022 1.91059 A18 1.90654 0.00019 -0.00189 0.00000 -0.00189 1.90465 A19 2.17953 0.00039 -0.00005 0.00000 -0.00038 2.17915 A20 2.02314 -0.00108 0.00067 0.00000 0.00033 2.02348 A21 2.07837 0.00079 -0.00207 0.00000 -0.00240 2.07597 A22 2.11062 0.00238 -0.00639 0.00000 -0.00639 2.10423 A23 2.14123 -0.00178 0.00387 0.00000 0.00387 2.14510 A24 2.03133 -0.00060 0.00252 0.00000 0.00251 2.03385 D1 3.13522 0.00012 0.00491 0.00000 0.00488 3.14010 D2 -0.00137 0.00037 0.00623 0.00000 0.00619 0.00483 D3 -0.07965 0.00167 -0.02907 0.00000 -0.02903 -0.10869 D4 3.06694 0.00193 -0.02776 0.00000 -0.02772 3.03923 D5 2.54218 -0.00113 -0.12452 0.00000 -0.12450 2.41768 D6 0.42581 -0.00143 -0.12323 0.00000 -0.12322 0.30259 D7 -1.62133 -0.00217 -0.12122 0.00000 -0.12120 -1.74253 D8 -0.67061 0.00045 -0.15759 0.00000 -0.15760 -0.82821 D9 -2.78698 0.00016 -0.15630 0.00000 -0.15632 -2.94331 D10 1.44906 -0.00059 -0.15429 0.00000 -0.15430 1.29476 D11 -1.02185 -0.00021 0.00058 0.00000 0.00057 -1.02129 D12 1.02706 -0.00104 0.00378 0.00000 0.00379 1.03085 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09268 0.00083 -0.00320 0.00000 -0.00322 1.08946 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02706 0.00104 -0.00378 0.00000 -0.00379 -1.03085 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09268 -0.00083 0.00320 0.00000 0.00322 -1.08946 D19 1.02185 0.00021 -0.00058 0.00000 -0.00057 1.02129 D20 -2.54218 0.00113 0.12452 0.00000 0.12450 -2.41768 D21 0.67061 -0.00045 0.15759 0.00000 0.15760 0.82821 D22 1.62133 0.00217 0.12122 0.00000 0.12120 1.74253 D23 -1.44906 0.00059 0.15429 0.00000 0.15430 -1.29476 D24 -0.42581 0.00143 0.12323 0.00000 0.12322 -0.30259 D25 2.78698 -0.00016 0.15630 0.00000 0.15632 2.94331 D26 -3.06694 -0.00193 0.02776 0.00000 0.02772 -3.03923 D27 0.07965 -0.00167 0.02907 0.00000 0.02903 0.10869 D28 0.00137 -0.00037 -0.00623 0.00000 -0.00619 -0.00483 D29 -3.13522 -0.00012 -0.00491 0.00000 -0.00488 -3.14010 Item Value Threshold Converged? Maximum Force 0.009160 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.206905 0.001800 NO RMS Displacement 0.074539 0.001200 NO Predicted change in Energy=-5.430667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057028 3.742462 -0.229155 2 6 0 0.195289 3.778389 0.147693 3 1 0 -1.503950 4.631692 -0.633734 4 1 0 0.704367 2.928774 0.561113 5 1 0 0.768187 4.685716 0.058213 6 6 0 -1.911858 2.498430 -0.265573 7 6 0 -3.352964 2.777930 0.262790 8 1 0 -1.445822 1.729096 0.340488 9 1 0 -1.961065 2.121648 -1.286004 10 1 0 -3.303757 3.154712 1.283221 11 1 0 -3.819000 3.547264 -0.343271 12 6 0 -4.207794 1.533898 0.226372 13 6 0 -5.460111 1.497971 -0.150476 14 1 0 -3.760872 0.644668 0.630950 15 1 0 -6.033009 0.590644 -0.060996 16 1 0 -5.969189 2.347586 -0.563896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308282 0.000000 3 H 1.074315 2.055764 0.000000 4 H 2.095024 1.073277 3.033851 0.000000 5 H 2.074540 1.076783 2.375777 1.828614 0.000000 6 C 1.509860 2.499830 2.202893 2.777272 3.474435 7 C 2.538435 3.688396 2.767497 4.071079 4.545919 8 H 2.128215 2.632492 3.062278 2.472087 3.704472 9 H 2.135709 3.074108 2.633388 3.341829 3.978716 10 H 2.771375 3.731182 3.015872 4.078915 4.519441 11 H 2.771212 4.050800 2.572899 4.654169 4.743369 12 C 3.874608 4.942779 4.200819 5.117329 5.892590 13 C 4.942779 6.105142 5.070005 6.368229 6.999783 14 H 4.200819 5.070005 4.752839 5.016011 6.096759 15 H 5.892590 6.999783 6.096759 7.158638 7.939779 16 H 5.117329 6.368229 5.016011 6.792626 7.158638 6 7 8 9 10 6 C 0.000000 7 C 1.560152 0.000000 8 H 1.084608 2.177907 0.000000 9 H 1.088883 2.183312 1.750728 0.000000 10 H 2.183312 1.088883 2.524490 3.077493 0.000000 11 H 2.177907 1.084608 3.066795 2.524490 1.750728 12 C 2.538435 1.509860 2.771212 2.771375 2.135709 13 C 3.688396 2.499830 4.050800 3.731182 3.074108 14 H 2.767497 2.202893 2.572899 3.015872 2.633388 15 H 4.545919 3.474435 4.743369 4.519441 3.978716 16 H 4.071079 2.777272 4.654169 4.078915 3.341829 11 12 13 14 15 11 H 0.000000 12 C 2.128215 0.000000 13 C 2.632492 1.308282 0.000000 14 H 3.062278 1.074315 2.055764 0.000000 15 H 3.704472 2.074540 1.076783 2.375777 0.000000 16 H 2.472087 2.095024 1.073277 3.033851 1.828614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575383 1.104282 -0.227763 2 6 0 2.827700 1.140209 0.149084 3 1 0 1.128461 1.993512 -0.632342 4 1 0 3.336778 0.290594 0.562505 5 1 0 3.400598 2.047536 0.059605 6 6 0 0.720553 -0.139750 -0.264182 7 6 0 -0.720553 0.139750 0.264182 8 1 0 1.186589 -0.909084 0.341880 9 1 0 0.671346 -0.516532 -1.284612 10 1 0 -0.671346 0.516532 1.284612 11 1 0 -1.186589 0.909084 -0.341880 12 6 0 -1.575383 -1.104282 0.227763 13 6 0 -2.827700 -1.140209 -0.149084 14 1 0 -1.128461 -1.993512 0.632342 15 1 0 -3.400598 -2.047536 -0.059605 16 1 0 -3.336778 -0.290594 -0.562505 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4181469 1.3126628 1.2761605 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1131607286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689438271 A.U. after 11 cycles Convg = 0.3061D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004938905 -0.004674407 -0.011493551 2 6 0.010152549 0.006728472 0.005185937 3 1 -0.002318635 0.001232977 -0.000366352 4 1 0.000257271 -0.001366911 -0.001302028 5 1 0.000085828 -0.002171965 0.002936291 6 6 -0.004490232 0.004708905 0.007637798 7 6 0.004490232 -0.004708905 -0.007637798 8 1 -0.000837998 -0.001166925 0.000088312 9 1 -0.002616570 0.002050261 0.001672160 10 1 0.002616570 -0.002050261 -0.001672160 11 1 0.000837998 0.001166925 -0.000088312 12 6 0.004938905 0.004674407 0.011493551 13 6 -0.010152549 -0.006728472 -0.005185937 14 1 0.002318635 -0.001232977 0.000366352 15 1 -0.000085828 0.002171965 -0.002936291 16 1 -0.000257271 0.001366911 0.001302028 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493551 RMS 0.004537721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012098800 RMS 0.002812846 Search for a local minimum. Step number 35 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 34 35 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00237 0.00237 0.01116 0.01264 Eigenvalues --- 0.02435 0.02681 0.02681 0.02847 0.03791 Eigenvalues --- 0.04048 0.05302 0.05553 0.06763 0.09064 Eigenvalues --- 0.09551 0.10338 0.12658 0.12660 0.15770 Eigenvalues --- 0.15948 0.16000 0.16000 0.19207 0.21941 Eigenvalues --- 0.22014 0.23064 0.25428 0.28519 0.31623 Eigenvalues --- 0.35027 0.36832 0.37133 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39565 Eigenvalues --- 0.53930 0.636921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.98317392D-03 EMin= 8.50610033D-05 Quartic linear search produced a step of 0.10151. Maximum step size ( 0.476) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.07759335 RMS(Int)= 0.00276401 Iteration 2 RMS(Cart)= 0.00327637 RMS(Int)= 0.00036737 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00036734 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036734 ClnCor: largest displacement from symmetrization is 8.77D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47230 0.01210 -0.00033 0.03020 0.02987 2.50217 R2 2.03016 0.00212 -0.00019 0.02568 0.02550 2.05566 R3 2.85322 0.00150 -0.00022 -0.01157 -0.01179 2.84143 R4 2.02820 0.00070 -0.00015 0.01709 0.01694 2.04514 R5 2.03482 -0.00203 0.00022 -0.00882 -0.00860 2.02622 R6 2.94826 -0.00678 0.00110 -0.10419 -0.10308 2.84518 R7 2.04961 0.00052 -0.00013 0.02248 0.02235 2.07196 R8 2.05769 -0.00216 0.00005 0.02265 0.02271 2.08040 R9 2.05769 -0.00216 0.00005 0.02265 0.02271 2.08040 R10 2.04961 0.00052 -0.00013 0.02248 0.02235 2.07196 R11 2.85322 0.00150 -0.00022 -0.01157 -0.01179 2.84143 R12 2.47230 0.01210 -0.00033 0.03020 0.02987 2.50217 R13 2.03016 0.00212 -0.00019 0.02568 0.02550 2.05566 R14 2.03482 -0.00203 0.00022 -0.00882 -0.00860 2.02622 R15 2.02820 0.00070 -0.00015 0.01709 0.01694 2.04514 A1 2.07597 0.00106 -0.00024 0.05961 0.05936 2.13533 A2 2.17915 0.00082 -0.00004 0.02828 0.02822 2.20738 A3 2.02348 -0.00165 0.00003 -0.08739 -0.08738 1.93609 A4 2.14510 -0.00238 0.00039 0.00633 0.00613 2.15123 A5 2.10423 0.00343 -0.00065 0.06651 0.06526 2.16949 A6 2.03385 -0.00106 0.00026 -0.07319 -0.07354 1.96031 A7 1.94678 0.00356 -0.00047 0.02826 0.02747 1.97425 A8 1.90465 0.00016 -0.00019 0.02838 0.02789 1.93254 A9 1.91059 -0.00062 0.00002 0.02506 0.02549 1.93609 A10 1.91212 -0.00161 0.00024 -0.00300 -0.00383 1.90828 A11 1.91518 -0.00277 0.00050 -0.03347 -0.03348 1.88171 A12 1.87301 0.00120 -0.00009 -0.04786 -0.04868 1.82433 A13 1.91518 -0.00277 0.00050 -0.03347 -0.03348 1.88171 A14 1.91212 -0.00161 0.00024 -0.00300 -0.00383 1.90828 A15 1.94678 0.00356 -0.00047 0.02826 0.02747 1.97425 A16 1.87301 0.00120 -0.00009 -0.04786 -0.04868 1.82433 A17 1.91059 -0.00062 0.00002 0.02506 0.02549 1.93609 A18 1.90465 0.00016 -0.00019 0.02838 0.02789 1.93254 A19 2.17915 0.00082 -0.00004 0.02828 0.02822 2.20738 A20 2.02348 -0.00165 0.00003 -0.08739 -0.08738 1.93609 A21 2.07597 0.00106 -0.00024 0.05961 0.05936 2.13533 A22 2.10423 0.00343 -0.00065 0.06651 0.06526 2.16949 A23 2.14510 -0.00238 0.00039 0.00633 0.00613 2.15123 A24 2.03385 -0.00106 0.00026 -0.07319 -0.07354 1.96031 D1 3.14010 0.00014 0.00050 -0.00829 -0.00787 3.13222 D2 0.00483 0.00057 0.00063 0.06131 0.06182 0.06665 D3 -0.10869 0.00267 -0.00295 -0.00764 -0.01047 -0.11916 D4 3.03923 0.00309 -0.00281 0.06196 0.05922 3.09845 D5 2.41768 -0.00125 -0.01264 -0.08947 -0.10193 2.31576 D6 0.30259 -0.00164 -0.01251 -0.12298 -0.13576 0.16683 D7 -1.74253 -0.00282 -0.01230 -0.09597 -0.10797 -1.85050 D8 -0.82821 0.00135 -0.01600 -0.08093 -0.09690 -0.92511 D9 -2.94331 0.00096 -0.01587 -0.11444 -0.13073 -3.07403 D10 1.29476 -0.00022 -0.01566 -0.08744 -0.10294 1.19182 D11 -1.02129 -0.00032 0.00006 0.02752 0.02703 -0.99425 D12 1.03085 -0.00144 0.00038 -0.05204 -0.05154 0.97931 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.08946 0.00112 -0.00033 0.07957 0.07857 1.16803 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03085 0.00144 -0.00038 0.05204 0.05154 -0.97931 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08946 -0.00112 0.00033 -0.07957 -0.07857 -1.16803 D19 1.02129 0.00032 -0.00006 -0.02752 -0.02703 0.99425 D20 -2.41768 0.00125 0.01264 0.08947 0.10193 -2.31576 D21 0.82821 -0.00135 0.01600 0.08093 0.09690 0.92511 D22 1.74253 0.00282 0.01230 0.09597 0.10797 1.85050 D23 -1.29476 0.00022 0.01566 0.08744 0.10294 -1.19182 D24 -0.30259 0.00164 0.01251 0.12298 0.13576 -0.16683 D25 2.94331 -0.00096 0.01587 0.11444 0.13073 3.07403 D26 -3.03923 -0.00309 0.00281 -0.06196 -0.05922 -3.09845 D27 0.10869 -0.00267 0.00295 0.00764 0.01047 0.11916 D28 -0.00483 -0.00057 -0.00063 -0.06131 -0.06182 -0.06665 D29 -3.14010 -0.00014 -0.00050 0.00829 0.00787 -3.13222 Item Value Threshold Converged? Maximum Force 0.012099 0.000450 NO RMS Force 0.002813 0.000300 NO Maximum Displacement 0.212955 0.001800 NO RMS Displacement 0.077692 0.001200 NO Predicted change in Energy=-3.463978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067757 3.733285 -0.264005 2 6 0 0.186699 3.791134 0.155765 3 1 0 -1.562408 4.578233 -0.738038 4 1 0 0.690435 2.962701 0.636594 5 1 0 0.795234 4.673290 0.121683 6 6 0 -1.947184 2.513883 -0.287265 7 6 0 -3.317638 2.762477 0.284482 8 1 0 -1.474243 1.684054 0.251139 9 1 0 -2.073756 2.139845 -1.314910 10 1 0 -3.191066 3.136515 1.312127 11 1 0 -3.790579 3.592306 -0.253922 12 6 0 -4.197065 1.543075 0.261221 13 6 0 -5.451521 1.485226 -0.158549 14 1 0 -3.702414 0.698127 0.735255 15 1 0 -6.060056 0.603070 -0.124466 16 1 0 -5.955257 2.313659 -0.639377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324090 0.000000 3 H 1.087807 2.116077 0.000000 4 H 2.120405 1.082242 3.094326 0.000000 5 H 2.122051 1.072230 2.511301 1.789478 0.000000 6 C 1.503620 2.526084 2.147741 2.830545 3.514418 7 C 2.511030 3.654461 2.724583 4.028489 4.537999 8 H 2.151732 2.684699 3.059823 2.543490 3.755372 9 H 2.157658 3.162167 2.557341 3.482271 4.088184 10 H 2.710861 3.629737 2.989023 3.943679 4.435023 11 H 2.726488 4.003264 2.484184 4.611823 4.726446 12 C 3.855573 4.927704 4.141512 5.103322 5.894130 13 C 4.927704 6.099633 5.002769 6.367009 7.018848 14 H 4.141512 5.002769 4.669630 4.943192 6.033841 15 H 5.894130 7.018848 6.033841 7.191397 7.976358 16 H 5.103322 6.367009 4.943192 6.798130 7.191397 6 7 8 9 10 6 C 0.000000 7 C 1.505603 0.000000 8 H 1.096434 2.135935 0.000000 9 H 1.100899 2.119663 1.737720 0.000000 10 H 2.119663 1.100899 2.486528 3.023749 0.000000 11 H 2.135935 1.096434 3.043342 2.486528 1.737720 12 C 2.511030 1.503620 2.726488 2.710861 2.157658 13 C 3.654461 2.526084 4.003264 3.629737 3.162167 14 H 2.724583 2.147741 2.484184 2.989023 2.557341 15 H 4.537999 3.514418 4.726446 4.435023 4.088184 16 H 4.028489 2.830545 4.611823 3.943679 3.482271 11 12 13 14 15 11 H 0.000000 12 C 2.151732 0.000000 13 C 2.684699 1.324090 0.000000 14 H 3.059823 1.087807 2.116077 0.000000 15 H 3.755372 2.122051 1.072230 2.511301 0.000000 16 H 2.543490 2.120405 1.082242 3.094326 1.789478 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564654 1.095105 -0.262613 2 6 0 2.819110 1.152954 0.157157 3 1 0 1.070003 1.940053 -0.736647 4 1 0 3.322846 0.324521 0.637986 5 1 0 3.427645 2.035110 0.123074 6 6 0 0.685227 -0.124297 -0.285874 7 6 0 -0.685227 0.124297 0.285874 8 1 0 1.158168 -0.954126 0.252531 9 1 0 0.558655 -0.498335 -1.313519 10 1 0 -0.558655 0.498335 1.313519 11 1 0 -1.158168 0.954126 -0.252531 12 6 0 -1.564654 -1.095105 0.262613 13 6 0 -2.819110 -1.152954 -0.157157 14 1 0 -1.070003 -1.940053 0.736647 15 1 0 -3.427645 -2.035110 -0.123074 16 1 0 -3.322846 -0.324521 -0.637986 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2801106 1.3186428 1.2880106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2980302833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685730852 A.U. after 11 cycles Convg = 0.3889D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004481325 0.004103536 -0.012960570 2 6 -0.005713797 -0.003253788 0.008848546 3 1 0.010518661 0.000584203 0.006068960 4 1 -0.006831224 -0.001022886 -0.005412768 5 1 -0.004851144 0.004597852 -0.004203116 6 6 0.019230368 -0.028297844 -0.008761718 7 6 -0.019230368 0.028297844 0.008761718 8 1 -0.000688482 0.006557372 -0.000896564 9 1 0.003761831 0.008218106 0.005161535 10 1 -0.003761831 -0.008218106 -0.005161535 11 1 0.000688482 -0.006557372 0.000896564 12 6 -0.004481325 -0.004103536 0.012960570 13 6 0.005713797 0.003253788 -0.008848546 14 1 -0.010518661 -0.000584203 -0.006068960 15 1 0.004851144 -0.004597852 0.004203116 16 1 0.006831224 0.001022886 0.005412768 ------------------------------------------------------------------- Cartesian Forces: Max 0.028297844 RMS 0.009159568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024142328 RMS 0.006037969 Search for a local minimum. Step number 36 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 34 36 35 DE= 3.71D-03 DEPred=-3.46D-03 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.11D-01 DXMaxT set to 2.38D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00237 0.00237 0.01350 0.01461 Eigenvalues --- 0.02643 0.02681 0.02696 0.03180 0.03781 Eigenvalues --- 0.04071 0.05275 0.05639 0.07592 0.09315 Eigenvalues --- 0.10114 0.12600 0.12883 0.13968 0.15741 Eigenvalues --- 0.15951 0.16000 0.16000 0.19213 0.21868 Eigenvalues --- 0.22013 0.24575 0.26218 0.28519 0.32337 Eigenvalues --- 0.34715 0.37111 0.37127 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38032 0.38554 Eigenvalues --- 0.53930 0.668641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.47113848D-03 EMin= 2.27417436D-04 Quartic linear search produced a step of -0.72949. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.07618133 RMS(Int)= 0.00346588 Iteration 2 RMS(Cart)= 0.00330927 RMS(Int)= 0.00048123 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00048120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048120 ClnCor: largest displacement from symmetrization is 1.59D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50217 -0.01671 -0.02179 0.03137 0.00958 2.51175 R2 2.05566 -0.00697 -0.01860 -0.00060 -0.01920 2.03646 R3 2.84143 0.00254 0.00860 0.06689 0.07549 2.91692 R4 2.04514 -0.00480 -0.01236 -0.00310 -0.01546 2.02968 R5 2.02622 0.00116 0.00628 -0.01175 -0.00548 2.02074 R6 2.84518 0.02414 0.07520 -0.02003 0.05517 2.90035 R7 2.07196 -0.00570 -0.01630 -0.02206 -0.03836 2.03360 R8 2.08040 -0.00804 -0.01657 -0.02810 -0.04467 2.03573 R9 2.08040 -0.00804 -0.01657 -0.02810 -0.04467 2.03573 R10 2.07196 -0.00570 -0.01630 -0.02206 -0.03836 2.03360 R11 2.84143 0.00254 0.00860 0.06689 0.07549 2.91692 R12 2.50217 -0.01671 -0.02179 0.03137 0.00958 2.51175 R13 2.05566 -0.00697 -0.01860 -0.00060 -0.01920 2.03646 R14 2.02622 0.00116 0.00628 -0.01175 -0.00548 2.02074 R15 2.04514 -0.00480 -0.01236 -0.00310 -0.01546 2.02968 A1 2.13533 -0.00717 -0.04331 0.01104 -0.03242 2.10291 A2 2.20738 -0.00562 -0.02059 -0.02862 -0.04932 2.15805 A3 1.93609 0.01297 0.06375 0.02032 0.08398 2.02007 A4 2.15123 -0.00387 -0.00447 -0.04734 -0.05316 2.09807 A5 2.16949 -0.00583 -0.04761 0.01788 -0.03108 2.13841 A6 1.96031 0.00985 0.05364 0.03331 0.08561 2.04592 A7 1.97425 -0.00148 -0.02004 -0.00195 -0.02202 1.95222 A8 1.93254 -0.00046 -0.02034 0.00737 -0.01274 1.91980 A9 1.93609 -0.00396 -0.01860 -0.01211 -0.03098 1.90510 A10 1.90828 0.00079 0.00280 0.00372 0.00688 1.91517 A11 1.88171 0.00383 0.02442 -0.00945 0.01467 1.89638 A12 1.82433 0.00167 0.03551 0.01328 0.04896 1.87329 A13 1.88171 0.00383 0.02442 -0.00945 0.01467 1.89638 A14 1.90828 0.00079 0.00280 0.00372 0.00688 1.91517 A15 1.97425 -0.00148 -0.02004 -0.00195 -0.02202 1.95222 A16 1.82433 0.00167 0.03551 0.01328 0.04896 1.87329 A17 1.93609 -0.00396 -0.01860 -0.01211 -0.03098 1.90510 A18 1.93254 -0.00046 -0.02034 0.00737 -0.01274 1.91980 A19 2.20738 -0.00562 -0.02059 -0.02862 -0.04932 2.15805 A20 1.93609 0.01297 0.06375 0.02032 0.08398 2.02007 A21 2.13533 -0.00717 -0.04331 0.01104 -0.03242 2.10291 A22 2.16949 -0.00583 -0.04761 0.01788 -0.03108 2.13841 A23 2.15123 -0.00387 -0.00447 -0.04734 -0.05316 2.09807 A24 1.96031 0.00985 0.05364 0.03331 0.08561 2.04592 D1 3.13222 0.00074 0.00574 0.05629 0.06252 -3.08844 D2 0.06665 -0.00223 -0.04510 -0.01290 -0.05746 0.00919 D3 -0.11916 0.00386 0.00764 0.09178 0.09889 -0.02027 D4 3.09845 0.00089 -0.04320 0.02259 -0.02109 3.07736 D5 2.31576 -0.00179 0.07435 0.00406 0.07784 2.39360 D6 0.16683 -0.00139 0.09903 -0.00497 0.09379 0.26063 D7 -1.85050 -0.00077 0.07876 -0.01844 0.06009 -1.79041 D8 -0.92511 0.00008 0.07069 0.03605 0.10688 -0.81823 D9 -3.07403 0.00048 0.09536 0.02702 0.12283 -2.95120 D10 1.19182 0.00110 0.07509 0.01355 0.08913 1.28095 D11 -0.99425 -0.00327 -0.01972 -0.02349 -0.04308 -1.03733 D12 0.97931 0.00105 0.03760 -0.01098 0.02666 1.00597 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.16803 -0.00433 -0.05732 -0.01251 -0.06973 1.09830 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.97931 -0.00105 -0.03760 0.01098 -0.02666 -1.00597 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.16803 0.00433 0.05732 0.01251 0.06973 -1.09830 D19 0.99425 0.00327 0.01972 0.02349 0.04308 1.03733 D20 -2.31576 0.00179 -0.07435 -0.00406 -0.07784 -2.39360 D21 0.92511 -0.00008 -0.07069 -0.03605 -0.10688 0.81823 D22 1.85050 0.00077 -0.07876 0.01844 -0.06009 1.79041 D23 -1.19182 -0.00110 -0.07509 -0.01355 -0.08913 -1.28095 D24 -0.16683 0.00139 -0.09903 0.00497 -0.09379 -0.26063 D25 3.07403 -0.00048 -0.09536 -0.02702 -0.12283 2.95120 D26 -3.09845 -0.00089 0.04320 -0.02259 0.02109 -3.07736 D27 0.11916 -0.00386 -0.00764 -0.09178 -0.09889 0.02027 D28 -0.06665 0.00223 0.04510 0.01290 0.05746 -0.00919 D29 -3.13222 -0.00074 -0.00574 -0.05629 -0.06252 3.08844 Item Value Threshold Converged? Maximum Force 0.024142 0.000450 NO RMS Force 0.006038 0.000300 NO Maximum Displacement 0.197464 0.001800 NO RMS Displacement 0.076013 0.001200 NO Predicted change in Energy=-2.288310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053052 3.776518 -0.252753 2 6 0 0.210369 3.805495 0.159064 3 1 0 -1.511396 4.656567 -0.673174 4 1 0 0.677802 2.913332 0.532101 5 1 0 0.813892 4.686325 0.101023 6 6 0 -1.922083 2.500836 -0.257266 7 6 0 -3.342739 2.775524 0.254482 8 1 0 -1.459853 1.738541 0.345491 9 1 0 -1.985724 2.120059 -1.262975 10 1 0 -3.279098 3.156301 1.260192 11 1 0 -3.804969 3.537819 -0.348274 12 6 0 -4.211770 1.499842 0.249970 13 6 0 -5.475191 1.470865 -0.161847 14 1 0 -3.753426 0.619793 0.670391 15 1 0 -6.078714 0.590035 -0.103806 16 1 0 -5.942624 2.363028 -0.534884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329159 0.000000 3 H 1.077646 2.093184 0.000000 4 H 2.087328 1.074060 3.046990 0.000000 5 H 2.106748 1.069332 2.450966 1.829714 0.000000 6 C 1.543567 2.534328 2.233566 2.748209 3.519985 7 C 2.549891 3.700611 2.784365 4.032469 4.577368 8 H 2.162575 2.663962 3.091150 2.446329 3.730833 9 H 2.152739 3.112188 2.647022 3.308466 4.035352 10 H 2.762056 3.716223 3.018852 4.030658 4.520754 11 H 2.763901 4.056104 2.572476 4.610886 4.780670 12 C 3.926001 4.987947 4.255482 5.097594 5.952575 13 C 4.987947 6.154598 5.110951 6.357798 7.068299 14 H 4.255482 5.110951 4.809096 4.991515 6.141763 15 H 5.952575 7.068299 6.141763 7.173046 8.020572 16 H 5.097594 6.357798 4.991515 6.728397 7.173046 6 7 8 9 10 6 C 0.000000 7 C 1.534797 0.000000 8 H 1.076134 2.151481 0.000000 9 H 1.077262 2.138644 1.734721 0.000000 10 H 2.138644 1.077262 2.481204 3.018772 0.000000 11 H 2.151481 1.076134 3.036161 2.481204 1.734721 12 C 2.549891 1.543567 2.763901 2.762056 2.152739 13 C 3.700611 2.534328 4.056104 3.716223 3.112188 14 H 2.784365 2.233566 2.572476 3.018852 2.647022 15 H 4.577368 3.519985 4.780670 4.520754 4.035352 16 H 4.032469 2.748209 4.610886 4.030658 3.308466 11 12 13 14 15 11 H 0.000000 12 C 2.162575 0.000000 13 C 2.663962 1.329159 0.000000 14 H 3.091150 1.077646 2.093184 0.000000 15 H 3.730833 2.106748 1.069332 2.450966 0.000000 16 H 2.446329 2.087328 1.074060 3.046990 1.829714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579359 1.138338 -0.251361 2 6 0 2.842780 1.167315 0.160455 3 1 0 1.121015 2.018387 -0.671782 4 1 0 3.310213 0.275152 0.533492 5 1 0 3.446303 2.048145 0.102414 6 6 0 0.710328 -0.137344 -0.255874 7 6 0 -0.710328 0.137344 0.255874 8 1 0 1.172558 -0.899639 0.346882 9 1 0 0.646687 -0.518121 -1.261583 10 1 0 -0.646687 0.518121 1.261583 11 1 0 -1.172558 0.899639 -0.346882 12 6 0 -1.579359 -1.138338 0.251361 13 6 0 -2.842780 -1.167315 -0.160455 14 1 0 -1.121015 -2.018387 0.671782 15 1 0 -3.446303 -2.048145 -0.102414 16 1 0 -3.310213 -0.275152 -0.533492 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1027837 1.2947912 1.2578332 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7755079732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688629078 A.U. after 11 cycles Convg = 0.4496D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009898944 -0.013555794 0.000825296 2 6 -0.019424413 -0.004963065 -0.006728048 3 1 0.000009645 -0.000482612 0.001967493 4 1 0.001856214 0.001403444 0.002136080 5 1 0.000694043 0.002602213 0.000998188 6 6 0.008045491 0.017285229 -0.000378653 7 6 -0.008045491 -0.017285229 0.000378653 8 1 0.004100462 -0.002941227 0.003787297 9 1 0.000060798 -0.001026042 -0.006693343 10 1 -0.000060798 0.001026042 0.006693343 11 1 -0.004100462 0.002941227 -0.003787297 12 6 -0.009898944 0.013555794 -0.000825296 13 6 0.019424413 0.004963065 0.006728048 14 1 -0.000009645 0.000482612 -0.001967493 15 1 -0.000694043 -0.002602213 -0.000998188 16 1 -0.001856214 -0.001403444 -0.002136080 ------------------------------------------------------------------- Cartesian Forces: Max 0.019424413 RMS 0.007074855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017173923 RMS 0.004619082 Search for a local minimum. Step number 37 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 34 36 37 35 DE= 8.09D-04 DEPred=-2.29D-03 R=-3.54D-01 Trust test=-3.54D-01 RLast= 2.50D-01 DXMaxT set to 1.19D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.59609. Iteration 1 RMS(Cart)= 0.02119450 RMS(Int)= 0.00044719 Iteration 2 RMS(Cart)= 0.00059549 RMS(Int)= 0.00003300 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003299 ClnCor: largest displacement from symmetrization is 5.57D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51175 -0.01717 -0.02352 0.00000 -0.02352 2.48823 R2 2.03646 -0.00117 -0.00375 0.00000 -0.00375 2.03270 R3 2.91692 -0.01632 -0.03797 0.00000 -0.03797 2.87895 R4 2.02968 0.00038 -0.00088 0.00000 -0.00088 2.02880 R5 2.02074 0.00248 0.00839 0.00000 0.00839 2.02914 R6 2.90035 0.00651 0.02856 0.00000 0.02856 2.92891 R7 2.03360 0.00597 0.00954 0.00000 0.00954 2.04314 R8 2.03573 0.00661 0.01309 0.00000 0.01309 2.04882 R9 2.03573 0.00661 0.01309 0.00000 0.01309 2.04882 R10 2.03360 0.00597 0.00954 0.00000 0.00954 2.04314 R11 2.91692 -0.01632 -0.03797 0.00000 -0.03797 2.87895 R12 2.51175 -0.01717 -0.02352 0.00000 -0.02352 2.48823 R13 2.03646 -0.00117 -0.00375 0.00000 -0.00375 2.03270 R14 2.02074 0.00248 0.00839 0.00000 0.00839 2.02914 R15 2.02968 0.00038 -0.00088 0.00000 -0.00088 2.02880 A1 2.10291 -0.00124 -0.01606 0.00000 -0.01603 2.08688 A2 2.15805 0.00249 0.01258 0.00000 0.01261 2.17067 A3 2.02007 -0.00114 0.00203 0.00000 0.00207 2.02214 A4 2.09807 0.00382 0.02803 0.00000 0.02812 2.12618 A5 2.13841 -0.00223 -0.02038 0.00000 -0.02029 2.11812 A6 2.04592 -0.00149 -0.00719 0.00000 -0.00711 2.03881 A7 1.95222 0.00048 -0.00324 0.00000 -0.00322 1.94900 A8 1.91980 -0.00142 -0.00903 0.00000 -0.00901 1.91079 A9 1.90510 -0.00081 0.00327 0.00000 0.00328 1.90838 A10 1.91517 0.00043 -0.00182 0.00000 -0.00179 1.91338 A11 1.89638 0.00079 0.01121 0.00000 0.01121 1.90759 A12 1.87329 0.00055 -0.00017 0.00000 -0.00017 1.87312 A13 1.89638 0.00079 0.01121 0.00000 0.01121 1.90759 A14 1.91517 0.00043 -0.00182 0.00000 -0.00179 1.91338 A15 1.95222 0.00048 -0.00324 0.00000 -0.00322 1.94900 A16 1.87329 0.00055 -0.00017 0.00000 -0.00017 1.87312 A17 1.90510 -0.00081 0.00327 0.00000 0.00328 1.90838 A18 1.91980 -0.00142 -0.00903 0.00000 -0.00901 1.91079 A19 2.15805 0.00249 0.01258 0.00000 0.01261 2.17067 A20 2.02007 -0.00114 0.00203 0.00000 0.00207 2.02214 A21 2.10291 -0.00124 -0.01606 0.00000 -0.01603 2.08688 A22 2.13841 -0.00223 -0.02038 0.00000 -0.02029 2.11812 A23 2.09807 0.00382 0.02803 0.00000 0.02812 2.12618 A24 2.04592 -0.00149 -0.00719 0.00000 -0.00711 2.03881 D1 -3.08844 -0.00244 -0.03257 0.00000 -0.03253 -3.12097 D2 0.00919 0.00032 -0.00260 0.00000 -0.00256 0.00663 D3 -0.02027 -0.00063 -0.05270 0.00000 -0.05274 -0.07301 D4 3.07736 0.00212 -0.02273 0.00000 -0.02277 3.05459 D5 2.39360 -0.00171 0.01435 0.00000 0.01432 2.40792 D6 0.26063 -0.00159 0.02501 0.00000 0.02500 0.28563 D7 -1.79041 -0.00096 0.02854 0.00000 0.02851 -1.76190 D8 -0.81823 0.00001 -0.00595 0.00000 -0.00594 -0.82416 D9 -2.95120 0.00012 0.00471 0.00000 0.00475 -2.94646 D10 1.28095 0.00076 0.00823 0.00000 0.00826 1.28920 D11 -1.03733 -0.00018 0.00956 0.00000 0.00956 -1.02777 D12 1.00597 0.00118 0.01483 0.00000 0.01483 1.02080 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09830 -0.00136 -0.00527 0.00000 -0.00527 1.09303 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00597 -0.00118 -0.01483 0.00000 -0.01483 -1.02080 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09830 0.00136 0.00527 0.00000 0.00527 -1.09303 D19 1.03733 0.00018 -0.00956 0.00000 -0.00956 1.02777 D20 -2.39360 0.00171 -0.01435 0.00000 -0.01432 -2.40792 D21 0.81823 -0.00001 0.00595 0.00000 0.00594 0.82416 D22 1.79041 0.00096 -0.02854 0.00000 -0.02851 1.76190 D23 -1.28095 -0.00076 -0.00823 0.00000 -0.00826 -1.28920 D24 -0.26063 0.00159 -0.02501 0.00000 -0.02500 -0.28563 D25 2.95120 -0.00012 -0.00471 0.00000 -0.00475 2.94646 D26 -3.07736 -0.00212 0.02273 0.00000 0.02277 -3.05459 D27 0.02027 0.00063 0.05270 0.00000 0.05274 0.07301 D28 -0.00919 -0.00032 0.00260 0.00000 0.00256 -0.00663 D29 3.08844 0.00244 0.03257 0.00000 0.03253 3.12097 Item Value Threshold Converged? Maximum Force 0.017174 0.000450 NO RMS Force 0.004619 0.000300 NO Maximum Displacement 0.050505 0.001800 NO RMS Displacement 0.021492 0.001200 NO Predicted change in Energy=-6.851625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055440 3.756327 -0.238747 2 6 0 0.201459 3.789592 0.152195 3 1 0 -1.506966 4.641687 -0.650217 4 1 0 0.693525 2.922528 0.550531 5 1 0 0.787166 4.686228 0.074862 6 6 0 -1.915921 2.499344 -0.262012 7 6 0 -3.348901 2.777016 0.259229 8 1 0 -1.451433 1.733178 0.343134 9 1 0 -1.970779 2.120449 -1.276356 10 1 0 -3.294043 3.155911 1.273573 11 1 0 -3.813389 3.543182 -0.345918 12 6 0 -4.209381 1.520033 0.235963 13 6 0 -5.466281 1.486768 -0.154978 14 1 0 -3.757856 0.634673 0.647434 15 1 0 -6.051988 0.590132 -0.077646 16 1 0 -5.958347 2.353833 -0.553315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316715 0.000000 3 H 1.075660 2.070905 0.000000 4 H 2.092143 1.073593 3.039650 0.000000 5 H 2.087646 1.073773 2.406402 1.829117 0.000000 6 C 1.523475 2.513883 2.215306 2.765596 3.493226 7 C 2.543028 3.693484 2.774313 4.055519 4.559181 8 H 2.142085 2.645250 3.073964 2.461384 3.715347 9 H 2.142563 3.089566 2.638903 3.328568 4.001909 10 H 2.767481 3.725261 3.016975 4.059305 4.520513 11 H 2.768248 4.053127 2.572721 4.636929 4.759067 12 C 3.895344 4.961192 4.222924 5.109250 5.917452 13 C 4.961192 6.125409 5.086742 6.364147 7.028156 14 H 4.222924 5.086742 4.775621 5.005842 6.115567 15 H 5.917452 7.028156 6.115567 7.164958 7.973412 16 H 5.109250 6.364147 5.005842 6.766779 7.164958 6 7 8 9 10 6 C 0.000000 7 C 1.549911 0.000000 8 H 1.081185 2.167261 0.000000 9 H 1.084189 2.165253 1.744262 0.000000 10 H 2.165253 1.084189 2.507009 3.053743 0.000000 11 H 2.167261 1.081185 3.054463 2.507009 1.744262 12 C 2.543028 1.523475 2.768248 2.767481 2.142563 13 C 3.693484 2.513883 4.053127 3.725261 3.089566 14 H 2.774313 2.215306 2.572721 3.016975 2.638903 15 H 4.559181 3.493226 4.759067 4.520513 4.001909 16 H 4.055519 2.765596 4.636929 4.059305 3.328568 11 12 13 14 15 11 H 0.000000 12 C 2.142085 0.000000 13 C 2.645250 1.316715 0.000000 14 H 3.073964 1.075660 2.070905 0.000000 15 H 3.715347 2.087646 1.073773 2.406402 0.000000 16 H 2.461384 2.092143 1.073593 3.039650 1.829117 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576971 1.118147 -0.237355 2 6 0 2.833870 1.151412 0.153586 3 1 0 1.125445 2.003507 -0.648826 4 1 0 3.325936 0.284347 0.551923 5 1 0 3.419577 2.048048 0.076254 6 6 0 0.716490 -0.138836 -0.260620 7 6 0 -0.716490 0.138836 0.260620 8 1 0 1.180978 -0.905002 0.344526 9 1 0 0.661632 -0.517731 -1.274965 10 1 0 -0.661632 0.517731 1.274965 11 1 0 -1.180978 0.905002 -0.344526 12 6 0 -1.576971 -1.118147 0.237355 13 6 0 -2.833870 -1.151412 -0.153586 14 1 0 -1.125445 -2.003507 0.648826 15 1 0 -3.419577 -2.048048 -0.076254 16 1 0 -3.325936 -0.284347 -0.551923 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2929955 1.3053098 1.2686281 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5610802316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690154310 A.U. after 10 cycles Convg = 0.6473D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329649 -0.008511052 -0.006533248 2 6 -0.002202953 0.001902032 0.000427054 3 1 -0.001342490 0.000521082 0.000566987 4 1 0.000880186 -0.000193220 0.000034885 5 1 0.000224359 -0.000266869 0.002121544 6 6 0.000621227 0.010125284 0.004491717 7 6 -0.000621227 -0.010125284 -0.004491717 8 1 0.001134000 -0.001837451 0.001567993 9 1 -0.001534683 0.000858508 -0.001633792 10 1 0.001534683 -0.000858508 0.001633792 11 1 -0.001134000 0.001837451 -0.001567993 12 6 -0.001329649 0.008511052 0.006533248 13 6 0.002202953 -0.001902032 -0.000427054 14 1 0.001342490 -0.000521082 -0.000566987 15 1 -0.000224359 0.000266869 -0.002121544 16 1 -0.000880186 0.000193220 -0.000034885 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125284 RMS 0.003349992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006081933 RMS 0.001580926 Search for a local minimum. Step number 38 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 34 36 37 35 38 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00237 0.01268 0.01644 Eigenvalues --- 0.02641 0.02681 0.02682 0.03479 0.04037 Eigenvalues --- 0.04601 0.05312 0.05607 0.09070 0.09586 Eigenvalues --- 0.12425 0.12670 0.13366 0.14743 0.15960 Eigenvalues --- 0.16000 0.16000 0.16346 0.19892 0.21945 Eigenvalues --- 0.22010 0.25608 0.28519 0.29564 0.34319 Eigenvalues --- 0.34824 0.37095 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37806 0.38338 Eigenvalues --- 0.53930 0.742341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97546589D-03 EMin= 1.76216557D-03 Quartic linear search produced a step of -0.00011. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.01982145 RMS(Int)= 0.00015925 Iteration 2 RMS(Cart)= 0.00026537 RMS(Int)= 0.00001972 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001972 ClnCor: largest displacement from symmetrization is 5.77D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48823 -0.00025 0.00000 0.00085 0.00085 2.48908 R2 2.03270 0.00078 0.00000 0.00061 0.00061 2.03331 R3 2.87895 -0.00608 0.00000 -0.00366 -0.00367 2.87528 R4 2.02880 0.00057 0.00000 0.00043 0.00043 2.02923 R5 2.02914 -0.00025 0.00000 0.00037 0.00037 2.02950 R6 2.92891 -0.00164 0.00000 0.00205 0.00205 2.93096 R7 2.04314 0.00267 0.00000 -0.00013 -0.00013 2.04302 R8 2.04882 0.00131 0.00000 -0.00043 -0.00042 2.04840 R9 2.04882 0.00131 0.00000 -0.00043 -0.00042 2.04840 R10 2.04314 0.00267 0.00000 -0.00013 -0.00013 2.04302 R11 2.87895 -0.00608 0.00000 -0.00366 -0.00367 2.87528 R12 2.48823 -0.00025 0.00000 0.00085 0.00085 2.48908 R13 2.03270 0.00078 0.00000 0.00061 0.00061 2.03331 R14 2.02914 -0.00025 0.00000 0.00037 0.00037 2.02950 R15 2.02880 0.00057 0.00000 0.00043 0.00043 2.02923 A1 2.08688 0.00011 0.00000 0.00048 0.00045 2.08733 A2 2.17067 0.00148 0.00000 0.00317 0.00314 2.17381 A3 2.02214 -0.00142 0.00000 -0.00248 -0.00251 2.01963 A4 2.12618 0.00010 0.00000 0.00322 0.00316 2.12935 A5 2.11812 0.00111 0.00000 0.00106 0.00100 2.11912 A6 2.03881 -0.00120 0.00000 -0.00405 -0.00410 2.03470 A7 1.94900 0.00234 0.00000 -0.00371 -0.00370 1.94530 A8 1.91079 -0.00050 0.00000 0.00218 0.00218 1.91297 A9 1.90838 -0.00069 0.00000 0.00317 0.00317 1.91155 A10 1.91338 -0.00080 0.00000 0.00143 0.00143 1.91481 A11 1.90759 -0.00136 0.00000 -0.00038 -0.00038 1.90722 A12 1.87312 0.00095 0.00000 -0.00265 -0.00265 1.87046 A13 1.90759 -0.00136 0.00000 -0.00038 -0.00038 1.90722 A14 1.91338 -0.00080 0.00000 0.00143 0.00143 1.91481 A15 1.94900 0.00234 0.00000 -0.00371 -0.00370 1.94530 A16 1.87312 0.00095 0.00000 -0.00265 -0.00265 1.87046 A17 1.90838 -0.00069 0.00000 0.00317 0.00317 1.91155 A18 1.91079 -0.00050 0.00000 0.00218 0.00218 1.91297 A19 2.17067 0.00148 0.00000 0.00317 0.00314 2.17381 A20 2.02214 -0.00142 0.00000 -0.00248 -0.00251 2.01963 A21 2.08688 0.00011 0.00000 0.00048 0.00045 2.08733 A22 2.11812 0.00111 0.00000 0.00106 0.00100 2.11912 A23 2.12618 0.00010 0.00000 0.00322 0.00316 2.12935 A24 2.03881 -0.00120 0.00000 -0.00405 -0.00410 2.03470 D1 -3.12097 -0.00089 0.00000 -0.00897 -0.00898 -3.12996 D2 0.00663 0.00045 0.00000 0.01140 0.01139 0.01802 D3 -0.07301 0.00135 0.00000 0.00662 0.00662 -0.06639 D4 3.05459 0.00269 0.00000 0.02699 0.02700 3.08158 D5 2.40792 -0.00142 0.00000 -0.03771 -0.03770 2.37022 D6 0.28563 -0.00161 0.00000 -0.03855 -0.03855 0.24708 D7 -1.76190 -0.00207 0.00000 -0.03845 -0.03845 -1.80034 D8 -0.82416 0.00081 0.00000 -0.02251 -0.02251 -0.84667 D9 -2.94646 0.00062 0.00000 -0.02335 -0.02335 -2.96981 D10 1.28920 0.00016 0.00000 -0.02325 -0.02325 1.26595 D11 -1.02777 -0.00026 0.00000 0.00133 0.00133 -1.02644 D12 1.02080 -0.00037 0.00000 -0.00128 -0.00127 1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09303 0.00011 0.00000 0.00260 0.00260 1.09563 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02080 0.00037 0.00000 0.00128 0.00127 -1.01952 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09303 -0.00011 0.00000 -0.00260 -0.00260 -1.09563 D19 1.02777 0.00026 0.00000 -0.00133 -0.00133 1.02644 D20 -2.40792 0.00142 0.00000 0.03771 0.03770 -2.37022 D21 0.82416 -0.00081 0.00000 0.02251 0.02251 0.84667 D22 1.76190 0.00207 0.00000 0.03845 0.03845 1.80034 D23 -1.28920 -0.00016 0.00000 0.02325 0.02325 -1.26595 D24 -0.28563 0.00161 0.00000 0.03855 0.03855 -0.24708 D25 2.94646 -0.00062 0.00000 0.02335 0.02335 2.96981 D26 -3.05459 -0.00269 0.00000 -0.02699 -0.02700 -3.08158 D27 0.07301 -0.00135 0.00000 -0.00662 -0.00662 0.06639 D28 -0.00663 -0.00045 0.00000 -0.01140 -0.01139 -0.01802 D29 3.12097 0.00089 0.00000 0.00897 0.00898 3.12996 Item Value Threshold Converged? Maximum Force 0.006082 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.048026 0.001800 NO RMS Displacement 0.019880 0.001200 NO Predicted change in Energy=-4.857829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056957 3.748469 -0.256205 2 6 0 0.194249 3.787247 0.153555 3 1 0 -1.506382 4.631565 -0.675609 4 1 0 0.684206 2.926388 0.568234 5 1 0 0.775182 4.688559 0.093878 6 6 0 -1.920596 2.495926 -0.274305 7 6 0 -3.344226 2.780434 0.271522 8 1 0 -1.450865 1.722832 0.317720 9 1 0 -1.994562 2.121530 -1.288866 10 1 0 -3.270260 3.154830 1.286083 11 1 0 -3.813957 3.553528 -0.320503 12 6 0 -4.207865 1.527891 0.253422 13 6 0 -5.459071 1.489113 -0.156339 14 1 0 -3.758440 0.644795 0.672826 15 1 0 -6.040004 0.587802 -0.096661 16 1 0 -5.949028 2.349972 -0.571017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317165 0.000000 3 H 1.075983 2.071842 0.000000 4 H 2.094557 1.073823 3.041948 0.000000 5 H 2.088793 1.073968 2.408504 1.827166 0.000000 6 C 1.521534 2.514586 2.212142 2.771311 3.494340 7 C 2.539131 3.680814 2.775142 4.041980 4.543348 8 H 2.141906 2.644837 3.074169 2.463703 3.714960 9 H 2.142994 3.105815 2.629578 3.357442 4.021579 10 H 2.762204 3.699377 3.023284 4.025580 4.487680 11 H 2.764631 4.042904 2.571608 4.627811 4.745545 12 C 3.888305 4.949068 4.218282 5.097771 5.903053 13 C 4.949068 6.110440 5.076258 6.350639 7.011773 14 H 4.218282 5.076258 4.773299 4.995369 6.102535 15 H 5.903053 7.011773 6.102535 7.150250 7.956084 16 H 5.097771 6.350639 4.995369 6.754994 7.150250 6 7 8 9 10 6 C 0.000000 7 C 1.550997 0.000000 8 H 1.081118 2.169210 0.000000 9 H 1.083964 2.165769 1.742322 0.000000 10 H 2.165769 1.083964 2.509690 3.053764 0.000000 11 H 2.169210 1.081118 3.056629 2.509690 1.742322 12 C 2.539131 1.521534 2.764631 2.762204 2.142994 13 C 3.680814 2.514586 4.042904 3.699377 3.105815 14 H 2.775142 2.212142 2.571608 3.023284 2.629578 15 H 4.543348 3.494340 4.745545 4.487680 4.021579 16 H 4.041980 2.771311 4.627811 4.025580 3.357442 11 12 13 14 15 11 H 0.000000 12 C 2.141906 0.000000 13 C 2.644837 1.317165 0.000000 14 H 3.074169 1.075983 2.071842 0.000000 15 H 3.714960 2.088793 1.073968 2.408504 0.000000 16 H 2.463703 2.094557 1.073823 3.041948 1.827166 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575454 1.110289 -0.254814 2 6 0 2.826660 1.149067 0.154947 3 1 0 1.126029 1.993385 -0.674218 4 1 0 3.316617 0.288208 0.569626 5 1 0 3.407593 2.050378 0.095270 6 6 0 0.711815 -0.142254 -0.272913 7 6 0 -0.711815 0.142254 0.272913 8 1 0 1.181546 -0.915348 0.319112 9 1 0 0.637849 -0.516650 -1.287475 10 1 0 -0.637849 0.516650 1.287475 11 1 0 -1.181546 0.915348 -0.319112 12 6 0 -1.575454 -1.110289 0.254814 13 6 0 -2.826660 -1.149067 -0.154947 14 1 0 -1.126029 -1.993385 0.674218 15 1 0 -3.407593 -2.050378 -0.095270 16 1 0 -3.316617 -0.288208 -0.569626 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0558625 1.3103977 1.2754222 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6891884580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690633804 A.U. after 10 cycles Convg = 0.4875D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002065621 -0.007659290 -0.005745502 2 6 -0.002668190 0.002314378 0.001598393 3 1 -0.000991791 0.000424402 0.000533000 4 1 0.000483774 -0.000407881 -0.000386778 5 1 0.000169611 -0.000454100 0.001086336 6 6 0.000505078 0.009571430 0.003971113 7 6 -0.000505078 -0.009571430 -0.003971113 8 1 0.001078758 -0.001672649 0.001893912 9 1 -0.001662381 0.001015395 -0.001854104 10 1 0.001662381 -0.001015395 0.001854104 11 1 -0.001078758 0.001672649 -0.001893912 12 6 -0.002065621 0.007659290 0.005745502 13 6 0.002668190 -0.002314378 -0.001598393 14 1 0.000991791 -0.000424402 -0.000533000 15 1 -0.000169611 0.000454100 -0.001086336 16 1 -0.000483774 0.000407881 0.000386778 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571430 RMS 0.003141148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005328988 RMS 0.001455150 Search for a local minimum. Step number 39 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 36 37 35 38 39 DE= -4.79D-04 DEPred=-4.86D-04 R= 9.87D-01 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0000D-01 3.5675D-01 Trust test= 9.87D-01 RLast= 1.19D-01 DXMaxT set to 2.00D-01 Use linear search instead of GDIIS. Linear search step of 0.238 exceeds DXMaxT= 0.200 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03970201 RMS(Int)= 0.00063689 Iteration 2 RMS(Cart)= 0.00104720 RMS(Int)= 0.00011697 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00011697 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48908 -0.00116 0.00170 0.00000 0.00170 2.49078 R2 2.03331 0.00055 0.00122 0.00000 0.00122 2.03453 R3 2.87528 -0.00533 -0.00733 0.00000 -0.00733 2.86795 R4 2.02923 0.00040 0.00087 0.00000 0.00087 2.03010 R5 2.02950 -0.00035 0.00073 0.00000 0.00073 2.03024 R6 2.93096 -0.00190 0.00411 0.00000 0.00411 2.93507 R7 2.04302 0.00270 -0.00025 0.00000 -0.00025 2.04276 R8 2.04840 0.00150 -0.00085 0.00000 -0.00085 2.04755 R9 2.04840 0.00150 -0.00085 0.00000 -0.00085 2.04755 R10 2.04302 0.00270 -0.00025 0.00000 -0.00025 2.04276 R11 2.87528 -0.00533 -0.00733 0.00000 -0.00733 2.86795 R12 2.48908 -0.00116 0.00170 0.00000 0.00170 2.49078 R13 2.03331 0.00055 0.00122 0.00000 0.00122 2.03453 R14 2.02950 -0.00035 0.00073 0.00000 0.00073 2.03024 R15 2.02923 0.00040 0.00087 0.00000 0.00087 2.03010 A1 2.08733 0.00010 0.00090 0.00000 0.00070 2.08803 A2 2.17381 0.00099 0.00628 0.00000 0.00608 2.17988 A3 2.01963 -0.00097 -0.00502 0.00000 -0.00522 2.01441 A4 2.12935 -0.00034 0.00633 0.00000 0.00599 2.13534 A5 2.11912 0.00097 0.00200 0.00000 0.00167 2.12079 A6 2.03470 -0.00062 -0.00821 0.00000 -0.00854 2.02616 A7 1.94530 0.00286 -0.00741 0.00000 -0.00740 1.93790 A8 1.91297 -0.00067 0.00436 0.00000 0.00436 1.91733 A9 1.91155 -0.00086 0.00634 0.00000 0.00633 1.91788 A10 1.91481 -0.00109 0.00286 0.00000 0.00287 1.91768 A11 1.90722 -0.00152 -0.00075 0.00000 -0.00073 1.90648 A12 1.87046 0.00121 -0.00531 0.00000 -0.00532 1.86514 A13 1.90722 -0.00152 -0.00075 0.00000 -0.00073 1.90648 A14 1.91481 -0.00109 0.00286 0.00000 0.00287 1.91768 A15 1.94530 0.00286 -0.00741 0.00000 -0.00740 1.93790 A16 1.87046 0.00121 -0.00531 0.00000 -0.00532 1.86514 A17 1.91155 -0.00086 0.00634 0.00000 0.00633 1.91788 A18 1.91297 -0.00067 0.00436 0.00000 0.00436 1.91733 A19 2.17381 0.00099 0.00628 0.00000 0.00608 2.17988 A20 2.01963 -0.00097 -0.00502 0.00000 -0.00522 2.01441 A21 2.08733 0.00010 0.00090 0.00000 0.00070 2.08803 A22 2.11912 0.00097 0.00200 0.00000 0.00167 2.12079 A23 2.12935 -0.00034 0.00633 0.00000 0.00599 2.13534 A24 2.03470 -0.00062 -0.00821 0.00000 -0.00854 2.02616 D1 -3.12996 -0.00041 -0.01797 0.00000 -0.01800 3.13523 D2 0.01802 -0.00022 0.02278 0.00000 0.02273 0.04075 D3 -0.06639 0.00146 0.01325 0.00000 0.01330 -0.05309 D4 3.08158 0.00165 0.05399 0.00000 0.05403 3.13561 D5 2.37022 -0.00125 -0.07540 0.00000 -0.07537 2.29484 D6 0.24708 -0.00131 -0.07709 0.00000 -0.07705 0.17003 D7 -1.80034 -0.00188 -0.07689 0.00000 -0.07688 -1.87722 D8 -0.84667 0.00059 -0.04502 0.00000 -0.04504 -0.89172 D9 -2.96981 0.00053 -0.04671 0.00000 -0.04672 -3.01653 D10 1.26595 -0.00004 -0.04651 0.00000 -0.04655 1.21940 D11 -1.02644 -0.00025 0.00266 0.00000 0.00267 -1.02377 D12 1.01952 -0.00030 -0.00255 0.00000 -0.00254 1.01698 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09563 0.00005 0.00521 0.00000 0.00521 1.10084 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01952 0.00030 0.00255 0.00000 0.00254 -1.01698 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09563 -0.00005 -0.00521 0.00000 -0.00521 -1.10084 D19 1.02644 0.00025 -0.00266 0.00000 -0.00267 1.02377 D20 -2.37022 0.00125 0.07540 0.00000 0.07537 -2.29484 D21 0.84667 -0.00059 0.04502 0.00000 0.04504 0.89172 D22 1.80034 0.00188 0.07689 0.00000 0.07688 1.87722 D23 -1.26595 0.00004 0.04651 0.00000 0.04655 -1.21940 D24 -0.24708 0.00131 0.07709 0.00000 0.07705 -0.17003 D25 2.96981 -0.00053 0.04671 0.00000 0.04672 3.01653 D26 -3.08158 -0.00165 -0.05399 0.00000 -0.05403 -3.13561 D27 0.06639 -0.00146 -0.01325 0.00000 -0.01330 0.05309 D28 -0.01802 0.00022 -0.02278 0.00000 -0.02273 -0.04075 D29 3.12996 0.00041 0.01797 0.00000 0.01800 -3.13523 Item Value Threshold Converged? Maximum Force 0.005329 0.000450 NO RMS Force 0.001455 0.000300 NO Maximum Displacement 0.096415 0.001800 NO RMS Displacement 0.039939 0.001200 NO Predicted change in Energy=-5.498027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060149 3.732157 -0.290489 2 6 0 0.178884 3.782217 0.156262 3 1 0 -1.505045 4.610670 -0.725703 4 1 0 0.663381 2.934019 0.603369 5 1 0 0.748552 4.692757 0.131044 6 6 0 -1.930646 2.489001 -0.298639 7 6 0 -3.334176 2.787359 0.295856 8 1 0 -1.451845 1.701811 0.266699 9 1 0 -2.042745 2.124194 -1.312717 10 1 0 -3.222077 3.152166 1.309933 11 1 0 -3.812977 3.574549 -0.269482 12 6 0 -4.204673 1.544203 0.287706 13 6 0 -5.443706 1.494143 -0.159045 14 1 0 -3.759777 0.665690 0.722919 15 1 0 -6.013374 0.583603 -0.133827 16 1 0 -5.928203 2.342341 -0.606152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318065 0.000000 3 H 1.076628 2.073599 0.000000 4 H 2.099181 1.074282 3.046254 0.000000 5 H 2.090895 1.074356 2.412355 1.823048 0.000000 6 C 1.517653 2.515842 2.205674 2.782200 3.495608 7 C 2.531332 3.653877 2.777366 4.012049 4.508478 8 H 2.141538 2.645668 3.073947 2.471004 3.715630 9 H 2.143826 3.137288 2.610799 3.413257 4.058732 10 H 2.751668 3.646156 3.036321 3.955200 4.419174 11 H 2.757417 4.019868 2.570648 4.605424 4.713636 12 C 3.874208 4.923572 4.209300 5.072394 5.871318 13 C 4.923572 6.078505 5.054393 6.320683 6.975625 14 H 4.209300 5.054393 4.769191 4.972317 6.073929 15 H 5.871318 6.975625 6.073929 7.116669 7.917004 16 H 5.072394 6.320683 4.972317 6.727705 7.116669 6 7 8 9 10 6 C 0.000000 7 C 1.553170 0.000000 8 H 1.080983 2.173116 0.000000 9 H 1.083515 2.166815 1.738426 0.000000 10 H 2.166815 1.083515 2.515072 3.053825 0.000000 11 H 2.173116 1.080983 3.060977 2.515072 1.738426 12 C 2.531332 1.517653 2.757417 2.751668 2.143826 13 C 3.653877 2.515842 4.019868 3.646156 3.137288 14 H 2.777366 2.205674 2.570648 3.036321 2.610799 15 H 4.508478 3.495608 4.713636 4.419174 4.058732 16 H 4.012049 2.782200 4.605424 3.955200 3.413257 11 12 13 14 15 11 H 0.000000 12 C 2.141538 0.000000 13 C 2.645668 1.318065 0.000000 14 H 3.073947 1.076628 2.073599 0.000000 15 H 3.715630 2.090895 1.074356 2.412355 0.000000 16 H 2.471004 2.099181 1.074282 3.046254 1.823048 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572262 1.093977 -0.289098 2 6 0 2.811295 1.144037 0.157654 3 1 0 1.127366 1.972490 -0.724311 4 1 0 3.295792 0.295839 0.604761 5 1 0 3.380963 2.054577 0.132436 6 6 0 0.701765 -0.149179 -0.297247 7 6 0 -0.701765 0.149179 0.297247 8 1 0 1.180566 -0.936369 0.268091 9 1 0 0.589666 -0.513986 -1.311325 10 1 0 -0.589666 0.513986 1.311325 11 1 0 -1.180566 0.936369 -0.268091 12 6 0 -1.572262 -1.093977 0.289098 13 6 0 -2.811295 -1.144037 -0.157654 14 1 0 -1.127366 -1.972490 0.724311 15 1 0 -3.380963 -2.054577 -0.132436 16 1 0 -3.295792 -0.295839 -0.604761 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5687650 1.3213128 1.2900788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9650587458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691185352 A.U. after 10 cycles Convg = 0.9622D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003430026 -0.005791368 -0.004262568 2 6 -0.003737937 0.003093681 0.003923283 3 1 -0.000290941 0.000256059 0.000498762 4 1 -0.000226442 -0.000892812 -0.001262186 5 1 0.000207686 -0.000783007 -0.000979381 6 6 0.000299142 0.008299261 0.002994025 7 6 -0.000299142 -0.008299261 -0.002994025 8 1 0.000987226 -0.001376884 0.002574826 9 1 -0.001933670 0.001352549 -0.002251811 10 1 0.001933670 -0.001352549 0.002251811 11 1 -0.000987226 0.001376884 -0.002574826 12 6 -0.003430026 0.005791368 0.004262568 13 6 0.003737937 -0.003093681 -0.003923283 14 1 0.000290941 -0.000256059 -0.000498762 15 1 -0.000207686 0.000783007 0.000979381 16 1 0.000226442 0.000892812 0.001262186 ------------------------------------------------------------------- Cartesian Forces: Max 0.008299261 RMS 0.002922159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824389 RMS 0.001486204 Search for a local minimum. Step number 40 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 36 37 35 38 39 40 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00237 0.00237 0.01263 0.02136 Eigenvalues --- 0.02681 0.02688 0.02783 0.04080 0.04210 Eigenvalues --- 0.04720 0.05321 0.05593 0.08975 0.09494 Eigenvalues --- 0.12400 0.12613 0.13868 0.14571 0.15990 Eigenvalues --- 0.16000 0.16000 0.16225 0.20170 0.21912 Eigenvalues --- 0.22003 0.23569 0.28519 0.30099 0.33971 Eigenvalues --- 0.34974 0.37081 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37436 0.38614 Eigenvalues --- 0.53930 0.723131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92407108D-03 EMin= 1.24428476D-03 Quartic linear search produced a step of 0.52265. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04731753 RMS(Int)= 0.00077939 Iteration 2 RMS(Cart)= 0.00119440 RMS(Int)= 0.00006504 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00006504 ClnCor: largest displacement from symmetrization is 1.91D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49078 -0.00291 0.00089 -0.00151 -0.00062 2.49016 R2 2.03453 0.00013 0.00064 0.00000 0.00064 2.03517 R3 2.86795 -0.00374 -0.00383 -0.00554 -0.00938 2.85857 R4 2.03010 0.00008 0.00045 0.00007 0.00053 2.03063 R5 2.03024 -0.00053 0.00038 0.00033 0.00071 2.03095 R6 2.93507 -0.00241 0.00215 0.00227 0.00442 2.93948 R7 2.04276 0.00279 -0.00013 0.00327 0.00314 2.04590 R8 2.04755 0.00185 -0.00044 0.00269 0.00225 2.04979 R9 2.04755 0.00185 -0.00044 0.00269 0.00225 2.04979 R10 2.04276 0.00279 -0.00013 0.00327 0.00314 2.04590 R11 2.86795 -0.00374 -0.00383 -0.00554 -0.00938 2.85857 R12 2.49078 -0.00291 0.00089 -0.00151 -0.00062 2.49016 R13 2.03453 0.00013 0.00064 0.00000 0.00064 2.03517 R14 2.03024 -0.00053 0.00038 0.00033 0.00071 2.03095 R15 2.03010 0.00008 0.00045 0.00007 0.00053 2.03063 A1 2.08803 0.00005 0.00037 0.00082 0.00102 2.08905 A2 2.17988 0.00002 0.00318 -0.00030 0.00270 2.18259 A3 2.01441 -0.00002 -0.00273 -0.00010 -0.00300 2.01141 A4 2.13534 -0.00121 0.00313 -0.00304 -0.00004 2.13531 A5 2.12079 0.00078 0.00087 0.00153 0.00227 2.12306 A6 2.02616 0.00051 -0.00446 0.00270 -0.00189 2.02428 A7 1.93790 0.00382 -0.00387 0.00481 0.00095 1.93884 A8 1.91733 -0.00099 0.00228 -0.00164 0.00064 1.91797 A9 1.91788 -0.00119 0.00331 -0.00249 0.00082 1.91870 A10 1.91768 -0.00166 0.00150 -0.00265 -0.00114 1.91653 A11 1.90648 -0.00183 -0.00038 -0.00435 -0.00473 1.90175 A12 1.86514 0.00174 -0.00278 0.00631 0.00352 1.86866 A13 1.90648 -0.00183 -0.00038 -0.00435 -0.00473 1.90175 A14 1.91768 -0.00166 0.00150 -0.00265 -0.00114 1.91653 A15 1.93790 0.00382 -0.00387 0.00481 0.00095 1.93884 A16 1.86514 0.00174 -0.00278 0.00631 0.00352 1.86866 A17 1.91788 -0.00119 0.00331 -0.00249 0.00082 1.91870 A18 1.91733 -0.00099 0.00228 -0.00164 0.00064 1.91797 A19 2.17988 0.00002 0.00318 -0.00030 0.00270 2.18259 A20 2.01441 -0.00002 -0.00273 -0.00010 -0.00300 2.01141 A21 2.08803 0.00005 0.00037 0.00082 0.00102 2.08905 A22 2.12079 0.00078 0.00087 0.00153 0.00227 2.12306 A23 2.13534 -0.00121 0.00313 -0.00304 -0.00004 2.13531 A24 2.02616 0.00051 -0.00446 0.00270 -0.00189 2.02428 D1 3.13523 0.00055 -0.00941 0.01335 0.00392 3.13914 D2 0.04075 -0.00154 0.01188 -0.01821 -0.00636 0.03439 D3 -0.05309 0.00167 0.00695 0.02468 0.03166 -0.02143 D4 3.13561 -0.00042 0.02824 -0.00688 0.02139 -3.12619 D5 2.29484 -0.00092 -0.03939 -0.05998 -0.09935 2.19549 D6 0.17003 -0.00069 -0.04027 -0.05872 -0.09897 0.07106 D7 -1.87722 -0.00152 -0.04018 -0.06396 -0.10413 -1.98135 D8 -0.89172 0.00016 -0.02354 -0.04906 -0.07262 -0.96433 D9 -3.01653 0.00039 -0.02442 -0.04780 -0.07223 -3.08877 D10 1.21940 -0.00044 -0.02433 -0.05304 -0.07739 1.14201 D11 -1.02377 -0.00024 0.00139 -0.00290 -0.00151 -1.02528 D12 1.01698 -0.00016 -0.00133 0.00067 -0.00066 1.01632 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10084 -0.00008 0.00272 -0.00357 -0.00085 1.09999 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01698 0.00016 0.00133 -0.00067 0.00066 -1.01632 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10084 0.00008 -0.00272 0.00357 0.00085 -1.09999 D19 1.02377 0.00024 -0.00139 0.00290 0.00151 1.02528 D20 -2.29484 0.00092 0.03939 0.05998 0.09935 -2.19549 D21 0.89172 -0.00016 0.02354 0.04906 0.07262 0.96433 D22 1.87722 0.00152 0.04018 0.06396 0.10413 1.98135 D23 -1.21940 0.00044 0.02433 0.05304 0.07739 -1.14201 D24 -0.17003 0.00069 0.04027 0.05872 0.09897 -0.07106 D25 3.01653 -0.00039 0.02442 0.04780 0.07223 3.08877 D26 -3.13561 0.00042 -0.02824 0.00688 -0.02139 3.12619 D27 0.05309 -0.00167 -0.00695 -0.02468 -0.03166 0.02143 D28 -0.04075 0.00154 -0.01188 0.01821 0.00636 -0.03439 D29 -3.13523 -0.00055 0.00941 -0.01335 -0.00392 -3.13914 Item Value Threshold Converged? Maximum Force 0.003824 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.127071 0.001800 NO RMS Displacement 0.047431 0.001200 NO Predicted change in Energy=-7.205176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063267 3.720651 -0.326622 2 6 0 0.154742 3.781224 0.172589 3 1 0 -1.492605 4.591322 -0.792946 4 1 0 0.623408 2.939605 0.648734 5 1 0 0.726414 4.691143 0.155661 6 6 0 -1.941880 2.489281 -0.326808 7 6 0 -3.322942 2.787079 0.324025 8 1 0 -1.450271 1.685912 0.207080 9 1 0 -2.098148 2.146646 -1.344042 10 1 0 -3.166674 3.129714 1.341259 11 1 0 -3.814551 3.590448 -0.209863 12 6 0 -4.201555 1.555709 0.323839 13 6 0 -5.419564 1.495136 -0.175372 14 1 0 -3.772217 0.685038 0.790162 15 1 0 -5.991236 0.585217 -0.158445 16 1 0 -5.888230 2.336755 -0.651518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317736 0.000000 3 H 1.076966 2.074191 0.000000 4 H 2.099101 1.074562 3.046985 0.000000 5 H 2.092226 1.074732 2.415340 1.822530 0.000000 6 C 1.512691 2.512835 2.199479 2.781218 3.492959 7 C 2.530025 3.620158 2.802329 3.962622 4.477844 8 H 2.138872 2.639619 3.072987 2.463117 3.711066 9 H 2.140938 3.169784 2.578145 3.465084 4.086775 10 H 2.748700 3.580790 3.081174 3.857518 4.358880 11 H 2.756837 3.992237 2.594835 4.566866 4.686737 12 C 3.867677 4.894192 4.219071 5.030009 5.843296 13 C 4.894192 6.034912 5.038727 6.267627 6.935206 14 H 4.219071 5.038727 4.791859 4.942124 6.057157 15 H 5.843296 6.935206 6.057157 7.067403 7.879347 16 H 5.030009 6.267627 4.942124 6.667496 7.067403 6 7 8 9 10 6 C 0.000000 7 C 1.555506 0.000000 8 H 1.082644 2.175578 0.000000 9 H 1.084704 2.166269 1.742986 0.000000 10 H 2.166269 1.084704 2.513357 3.052705 0.000000 11 H 2.175578 1.082644 3.064461 2.513357 1.742986 12 C 2.530025 1.512691 2.756837 2.748700 2.140938 13 C 3.620158 2.512835 3.992237 3.580790 3.169784 14 H 2.802329 2.199479 2.594835 3.081174 2.578145 15 H 4.477844 3.492959 4.686737 4.358880 4.086775 16 H 3.962622 2.781218 4.566866 3.857518 3.465084 11 12 13 14 15 11 H 0.000000 12 C 2.138872 0.000000 13 C 2.639619 1.317736 0.000000 14 H 3.072987 1.076966 2.074191 0.000000 15 H 3.711066 2.092226 1.074732 2.415340 0.000000 16 H 2.463117 2.099101 1.074562 3.046985 1.822530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569144 1.082471 -0.325231 2 6 0 2.787153 1.143044 0.173980 3 1 0 1.139806 1.953142 -0.791554 4 1 0 3.255819 0.301425 0.650126 5 1 0 3.358825 2.052963 0.157053 6 6 0 0.690531 -0.148899 -0.325417 7 6 0 -0.690531 0.148899 0.325417 8 1 0 1.182140 -0.952268 0.208472 9 1 0 0.534263 -0.491534 -1.342650 10 1 0 -0.534263 0.491534 1.342650 11 1 0 -1.182140 0.952268 -0.208472 12 6 0 -1.569144 -1.082471 0.325231 13 6 0 -2.787153 -1.143044 -0.173980 14 1 0 -1.139806 -1.953142 0.791554 15 1 0 -3.358825 -2.052963 -0.157053 16 1 0 -3.255819 -0.301425 -0.650126 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9956017 1.3339399 1.3080600 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3042466465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691889127 A.U. after 11 cycles Convg = 0.2236D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002684207 -0.002898452 -0.002333455 2 6 -0.002590950 0.002644488 0.002803100 3 1 0.000111353 0.000292551 0.000505554 4 1 -0.000578597 -0.000693777 -0.000842576 5 1 -0.000043783 -0.000985462 -0.001257439 6 6 -0.000354213 0.004542802 0.001875383 7 6 0.000354213 -0.004542802 -0.001875383 8 1 0.000326425 -0.000759343 0.001735219 9 1 -0.001568767 0.001092647 -0.001145843 10 1 0.001568767 -0.001092647 0.001145843 11 1 -0.000326425 0.000759343 -0.001735219 12 6 -0.002684207 0.002898452 0.002333455 13 6 0.002590950 -0.002644488 -0.002803100 14 1 -0.000111353 -0.000292551 -0.000505554 15 1 0.000043783 0.000985462 0.001257439 16 1 0.000578597 0.000693777 0.000842576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542802 RMS 0.001825629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002968486 RMS 0.001075776 Search for a local minimum. Step number 41 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 36 39 40 41 DE= -7.04D-04 DEPred=-7.21D-04 R= 9.77D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 3.3636D-01 9.3613D-01 Trust test= 9.77D-01 RLast= 3.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Linear search step of 0.464 exceeds DXMaxT= 0.336 but not scaled. Quartic linear search produced a step of 1.48832. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00259896 RMS(Int)= 0.00011579 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00011577 New curvilinear step failed, DQL= 1.49D-08 SP=-5.16D-01. Iteration 1 RMS(Cart)= 0.07076606 RMS(Int)= 0.00172749 Iteration 2 RMS(Cart)= 0.00263126 RMS(Int)= 0.00020125 Iteration 3 RMS(Cart)= 0.00021180 RMS(Int)= 0.00011619 Iteration 4 RMS(Cart)= 0.00001596 RMS(Int)= 0.00011578 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00011578 ClnCor: largest displacement from symmetrization is 3.16D-08 for atom 10. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49016 -0.00266 -0.00093 0.00000 -0.00093 2.48923 R2 2.03517 -0.00003 0.00095 0.00000 0.00095 2.03612 R3 2.85857 -0.00158 -0.01396 0.00000 -0.01396 2.84461 R4 2.03063 -0.00008 0.00079 0.00000 0.00079 2.03141 R5 2.03095 -0.00084 0.00106 0.00000 0.00106 2.03200 R6 2.93948 -0.00297 0.00657 0.00000 0.00657 2.94605 R7 2.04590 0.00157 0.00467 0.00000 0.00467 2.05057 R8 2.04979 0.00096 0.00335 0.00000 0.00335 2.05314 R9 2.04979 0.00096 0.00335 0.00000 0.00335 2.05314 R10 2.04590 0.00157 0.00467 0.00000 0.00467 2.05057 R11 2.85857 -0.00158 -0.01396 0.00000 -0.01396 2.84461 R12 2.49016 -0.00266 -0.00093 0.00000 -0.00093 2.48923 R13 2.03517 -0.00003 0.00095 0.00000 0.00095 2.03612 R14 2.03095 -0.00084 0.00106 0.00000 0.00106 2.03200 R15 2.03063 -0.00008 0.00079 0.00000 0.00079 2.03141 A1 2.08905 -0.00010 0.00151 0.00000 0.00114 2.09018 A2 2.18259 -0.00048 0.00402 0.00000 0.00365 2.18624 A3 2.01141 0.00059 -0.00447 0.00000 -0.00484 2.00657 A4 2.13531 -0.00123 -0.00005 0.00000 -0.00011 2.13520 A5 2.12306 0.00050 0.00338 0.00000 0.00333 2.12639 A6 2.02428 0.00079 -0.00281 0.00000 -0.00286 2.02141 A7 1.93884 0.00254 0.00141 0.00000 0.00141 1.94025 A8 1.91797 -0.00049 0.00095 0.00000 0.00095 1.91892 A9 1.91870 -0.00067 0.00121 0.00000 0.00121 1.91991 A10 1.91653 -0.00137 -0.00170 0.00000 -0.00170 1.91483 A11 1.90175 -0.00136 -0.00704 0.00000 -0.00705 1.89470 A12 1.86866 0.00128 0.00524 0.00000 0.00523 1.87389 A13 1.90175 -0.00136 -0.00704 0.00000 -0.00705 1.89470 A14 1.91653 -0.00137 -0.00170 0.00000 -0.00170 1.91483 A15 1.93884 0.00254 0.00141 0.00000 0.00141 1.94025 A16 1.86866 0.00128 0.00524 0.00000 0.00523 1.87389 A17 1.91870 -0.00067 0.00121 0.00000 0.00121 1.91991 A18 1.91797 -0.00049 0.00095 0.00000 0.00095 1.91892 A19 2.18259 -0.00048 0.00402 0.00000 0.00365 2.18624 A20 2.01141 0.00059 -0.00447 0.00000 -0.00484 2.00657 A21 2.08905 -0.00010 0.00151 0.00000 0.00114 2.09018 A22 2.12306 0.00050 0.00338 0.00000 0.00333 2.12639 A23 2.13531 -0.00123 -0.00005 0.00000 -0.00011 2.13520 A24 2.02428 0.00079 -0.00281 0.00000 -0.00286 2.02141 D1 3.13914 0.00032 0.00583 0.00000 0.00577 -3.13827 D2 0.03439 -0.00145 -0.00946 0.00000 -0.00952 0.02487 D3 -0.02143 0.00090 0.04712 0.00000 0.04718 0.02575 D4 -3.12619 -0.00087 0.03183 0.00000 0.03189 -3.09430 D5 2.19549 -0.00060 -0.14787 0.00000 -0.14782 2.04767 D6 0.07106 -0.00023 -0.14730 0.00000 -0.14725 -0.07620 D7 -1.98135 -0.00110 -0.15498 0.00000 -0.15494 -2.13629 D8 -0.96433 -0.00005 -0.10808 0.00000 -0.10811 -1.07245 D9 -3.08877 0.00032 -0.10751 0.00000 -0.10755 3.08687 D10 1.14201 -0.00055 -0.11519 0.00000 -0.11523 1.02678 D11 -1.02528 -0.00012 -0.00224 0.00000 -0.00224 -1.02752 D12 1.01632 -0.00014 -0.00098 0.00000 -0.00097 1.01535 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09999 0.00002 -0.00126 0.00000 -0.00127 1.09872 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01632 0.00014 0.00098 0.00000 0.00097 -1.01535 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09999 -0.00002 0.00126 0.00000 0.00127 -1.09872 D19 1.02528 0.00012 0.00224 0.00000 0.00224 1.02752 D20 -2.19549 0.00060 0.14787 0.00000 0.14782 -2.04767 D21 0.96433 0.00005 0.10808 0.00000 0.10811 1.07245 D22 1.98135 0.00110 0.15498 0.00000 0.15494 2.13629 D23 -1.14201 0.00055 0.11519 0.00000 0.11523 -1.02678 D24 -0.07106 0.00023 0.14730 0.00000 0.14725 0.07620 D25 3.08877 -0.00032 0.10751 0.00000 0.10755 -3.08687 D26 3.12619 0.00087 -0.03183 0.00000 -0.03189 3.09430 D27 0.02143 -0.00090 -0.04712 0.00000 -0.04718 -0.02575 D28 -0.03439 0.00145 0.00946 0.00000 0.00952 -0.02487 D29 -3.13914 -0.00032 -0.00583 0.00000 -0.00577 3.13827 Item Value Threshold Converged? Maximum Force 0.002968 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.183531 0.001800 NO RMS Displacement 0.070990 0.001200 NO Predicted change in Energy=-4.358300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067743 3.701553 -0.378272 2 6 0 0.115187 3.779761 0.195920 3 1 0 -1.471560 4.559421 -0.890066 4 1 0 0.558643 2.949164 0.714603 5 1 0 0.689339 4.688920 0.190347 6 6 0 -1.960520 2.489621 -0.367588 7 6 0 -3.304302 2.786740 0.364805 8 1 0 -1.454543 1.661395 0.117703 9 1 0 -2.182256 2.182384 -1.385854 10 1 0 -3.082566 3.093976 1.383071 11 1 0 -3.810279 3.614965 -0.120486 12 6 0 -4.197079 1.574807 0.375488 13 6 0 -5.380009 1.496599 -0.198703 14 1 0 -3.793262 0.716939 0.887283 15 1 0 -5.954161 0.587440 -0.193131 16 1 0 -5.823465 2.327197 -0.717387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317246 0.000000 3 H 1.077469 2.074850 0.000000 4 H 2.098952 1.074978 3.047888 0.000000 5 H 2.094172 1.075291 2.419410 1.821724 0.000000 6 C 1.505305 2.508100 2.190009 2.780018 3.488547 7 C 2.528090 3.564761 2.841839 3.882150 4.426951 8 H 2.134912 2.637735 3.068297 2.463241 3.710447 9 H 2.136641 3.214323 2.530059 3.537287 4.124705 10 H 2.744264 3.479260 3.148019 3.704891 4.265407 11 H 2.755985 3.941643 2.637017 4.497571 4.636438 12 C 3.857971 4.846618 4.235328 4.961929 5.797331 13 C 4.846618 5.963702 5.013466 6.181558 6.868716 14 H 4.235328 5.013466 4.828452 4.894050 6.029599 15 H 5.797331 6.868716 6.029599 6.987012 7.816986 16 H 4.961929 6.181558 4.894050 6.570292 6.987012 6 7 8 9 10 6 C 0.000000 7 C 1.558984 0.000000 8 H 1.085116 2.179236 0.000000 9 H 1.086474 2.165418 1.749766 0.000000 10 H 2.165418 1.086474 2.510757 3.050983 0.000000 11 H 2.179236 1.085116 3.069635 2.510757 1.749766 12 C 2.528090 1.505305 2.755985 2.744264 2.136641 13 C 3.564761 2.508100 3.941643 3.479260 3.214323 14 H 2.841839 2.190009 2.637017 3.148019 2.530059 15 H 4.426951 3.488547 4.636438 4.265407 4.124705 16 H 3.882150 2.780018 4.497571 3.704891 3.537287 11 12 13 14 15 11 H 0.000000 12 C 2.134912 0.000000 13 C 2.637735 1.317246 0.000000 14 H 3.068297 1.077469 2.074850 0.000000 15 H 3.710447 2.094172 1.075291 2.419410 0.000000 16 H 2.463241 2.098952 1.074978 3.047888 1.821724 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564668 1.063373 -0.376880 2 6 0 2.747598 1.141581 0.197312 3 1 0 1.160851 1.921241 -0.888675 4 1 0 3.191054 0.310983 0.715995 5 1 0 3.321750 2.050740 0.191739 6 6 0 0.671891 -0.148560 -0.366196 7 6 0 -0.671891 0.148560 0.366196 8 1 0 1.177868 -0.976785 0.119095 9 1 0 0.450155 -0.455796 -1.384462 10 1 0 -0.450155 0.455796 1.384462 11 1 0 -1.177868 0.976785 -0.119095 12 6 0 -1.564668 -1.063373 0.376880 13 6 0 -2.747598 -1.141581 -0.197312 14 1 0 -1.160851 -1.921241 0.888675 15 1 0 -3.321750 -2.050740 -0.191739 16 1 0 -3.191054 -0.310983 -0.715995 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1473415 1.3553864 1.3374756 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8597945366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692297589 A.U. after 11 cycles Convg = 0.3372D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001496516 0.001904494 0.000097214 2 6 -0.000668059 0.001912192 0.001371950 3 1 0.000755558 0.000406441 0.000624829 4 1 -0.001131170 -0.000428375 -0.000283198 5 1 -0.000374686 -0.001305258 -0.001674541 6 6 -0.001557219 -0.001305973 0.000260824 7 6 0.001557219 0.001305973 -0.000260824 8 1 -0.000814620 0.000150461 0.000694798 9 1 -0.000849378 0.000603462 0.000501186 10 1 0.000849378 -0.000603462 -0.000501186 11 1 0.000814620 -0.000150461 -0.000694798 12 6 -0.001496516 -0.001904494 -0.000097214 13 6 0.000668059 -0.001912192 -0.001371950 14 1 -0.000755558 -0.000406441 -0.000624829 15 1 0.000374686 0.001305258 0.001674541 16 1 0.001131170 0.000428375 0.000283198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912192 RMS 0.001038495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003826845 RMS 0.000989241 Search for a local minimum. Step number 42 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 41 42 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00237 0.00237 0.01267 0.01824 Eigenvalues --- 0.02681 0.02683 0.02992 0.04091 0.04250 Eigenvalues --- 0.04491 0.05354 0.05579 0.08956 0.09461 Eigenvalues --- 0.12398 0.12612 0.13857 0.14721 0.15998 Eigenvalues --- 0.16000 0.16000 0.16173 0.20242 0.21936 Eigenvalues --- 0.22001 0.24236 0.28519 0.31258 0.33744 Eigenvalues --- 0.35167 0.37048 0.37204 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37432 0.38531 Eigenvalues --- 0.53930 0.724081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.66476890D-04 EMin= 1.63455099D-03 Quartic linear search produced a step of 0.00488. Iteration 1 RMS(Cart)= 0.03467745 RMS(Int)= 0.00053848 Iteration 2 RMS(Cart)= 0.00066419 RMS(Int)= 0.00001913 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001913 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48923 -0.00220 0.00000 -0.00070 -0.00071 2.48853 R2 2.03612 -0.00026 0.00000 -0.00149 -0.00149 2.03463 R3 2.84461 0.00205 -0.00007 0.00768 0.00761 2.85223 R4 2.03141 -0.00027 0.00000 -0.00129 -0.00128 2.03013 R5 2.03200 -0.00129 0.00001 -0.00247 -0.00246 2.02954 R6 2.94605 -0.00383 0.00003 -0.00700 -0.00696 2.93909 R7 2.05057 -0.00018 0.00002 -0.00224 -0.00221 2.04836 R8 2.05314 -0.00047 0.00002 -0.00233 -0.00231 2.05083 R9 2.05314 -0.00047 0.00002 -0.00233 -0.00231 2.05083 R10 2.05057 -0.00018 0.00002 -0.00224 -0.00221 2.04836 R11 2.84461 0.00205 -0.00007 0.00768 0.00761 2.85223 R12 2.48923 -0.00220 0.00000 -0.00070 -0.00071 2.48853 R13 2.03612 -0.00026 0.00000 -0.00149 -0.00149 2.03463 R14 2.03200 -0.00129 0.00001 -0.00247 -0.00246 2.02954 R15 2.03141 -0.00027 0.00000 -0.00129 -0.00128 2.03013 A1 2.09018 -0.00038 0.00001 -0.00163 -0.00164 2.08854 A2 2.18624 -0.00124 0.00002 -0.00632 -0.00632 2.17992 A3 2.00657 0.00163 -0.00002 0.00813 0.00809 2.01466 A4 2.13520 -0.00126 0.00000 -0.00734 -0.00740 2.12780 A5 2.12639 0.00009 0.00002 -0.00062 -0.00067 2.12572 A6 2.02141 0.00119 -0.00001 0.00832 0.00825 2.02966 A7 1.94025 0.00062 0.00001 0.00031 0.00031 1.94057 A8 1.91892 0.00034 0.00000 0.00168 0.00169 1.92060 A9 1.91991 0.00008 0.00001 0.00062 0.00062 1.92053 A10 1.91483 -0.00100 -0.00001 -0.00459 -0.00460 1.91023 A11 1.89470 -0.00065 -0.00003 -0.00217 -0.00221 1.89249 A12 1.87389 0.00059 0.00003 0.00423 0.00424 1.87814 A13 1.89470 -0.00065 -0.00003 -0.00217 -0.00221 1.89249 A14 1.91483 -0.00100 -0.00001 -0.00459 -0.00460 1.91023 A15 1.94025 0.00062 0.00001 0.00031 0.00031 1.94057 A16 1.87389 0.00059 0.00003 0.00423 0.00424 1.87814 A17 1.91991 0.00008 0.00001 0.00062 0.00062 1.92053 A18 1.91892 0.00034 0.00000 0.00168 0.00169 1.92060 A19 2.18624 -0.00124 0.00002 -0.00632 -0.00632 2.17992 A20 2.00657 0.00163 -0.00002 0.00813 0.00809 2.01466 A21 2.09018 -0.00038 0.00001 -0.00163 -0.00164 2.08854 A22 2.12639 0.00009 0.00002 -0.00062 -0.00067 2.12572 A23 2.13520 -0.00126 0.00000 -0.00734 -0.00740 2.12780 A24 2.02141 0.00119 -0.00001 0.00832 0.00825 2.02966 D1 -3.13827 0.00000 0.00003 -0.00505 -0.00503 3.13988 D2 0.02487 -0.00128 -0.00005 -0.02617 -0.02623 -0.00136 D3 0.02575 -0.00023 0.00023 -0.01517 -0.01493 0.01082 D4 -3.09430 -0.00152 0.00016 -0.03629 -0.03612 -3.13042 D5 2.04767 -0.00011 -0.00072 -0.05358 -0.05429 1.99337 D6 -0.07620 0.00050 -0.00072 -0.04913 -0.04984 -0.12604 D7 -2.13629 -0.00048 -0.00076 -0.05570 -0.05645 -2.19274 D8 -1.07245 -0.00032 -0.00053 -0.06317 -0.06371 -1.13616 D9 3.08687 0.00030 -0.00052 -0.05873 -0.05926 3.02762 D10 1.02678 -0.00068 -0.00056 -0.06529 -0.06586 0.96091 D11 -1.02752 0.00006 -0.00001 -0.00047 -0.00048 -1.02800 D12 1.01535 -0.00016 0.00000 0.00079 0.00078 1.01613 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09872 0.00023 -0.00001 -0.00126 -0.00126 1.09746 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01535 0.00016 0.00000 -0.00079 -0.00078 -1.01613 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09872 -0.00023 0.00001 0.00126 0.00126 -1.09746 D19 1.02752 -0.00006 0.00001 0.00047 0.00048 1.02800 D20 -2.04767 0.00011 0.00072 0.05358 0.05429 -1.99337 D21 1.07245 0.00032 0.00053 0.06317 0.06371 1.13616 D22 2.13629 0.00048 0.00076 0.05570 0.05645 2.19274 D23 -1.02678 0.00068 0.00056 0.06529 0.06586 -0.96091 D24 0.07620 -0.00050 0.00072 0.04913 0.04984 0.12604 D25 -3.08687 -0.00030 0.00052 0.05873 0.05926 -3.02762 D26 3.09430 0.00152 -0.00016 0.03629 0.03612 3.13042 D27 -0.02575 0.00023 -0.00023 0.01517 0.01493 -0.01082 D28 -0.02487 0.00128 0.00005 0.02617 0.02623 0.00136 D29 3.13827 0.00000 -0.00003 0.00505 0.00503 -3.13988 Item Value Threshold Converged? Maximum Force 0.003827 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.094477 0.001800 NO RMS Displacement 0.034758 0.001200 NO Predicted change in Energy=-2.439017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072560 3.708379 -0.392217 2 6 0 0.096711 3.784181 0.208791 3 1 0 -1.451696 4.560795 -0.929697 4 1 0 0.508648 2.956624 0.756126 5 1 0 0.691433 4.677970 0.178882 6 6 0 -1.970679 2.495363 -0.384082 7 6 0 -3.294143 2.780997 0.381299 8 1 0 -1.460094 1.658191 0.077851 9 1 0 -2.217559 2.208639 -1.401241 10 1 0 -3.047263 3.067721 1.398457 11 1 0 -3.804728 3.618169 -0.080634 12 6 0 -4.192262 1.567981 0.389434 13 6 0 -5.361533 1.492179 -0.211574 14 1 0 -3.813125 0.715565 0.926913 15 1 0 -5.956255 0.598390 -0.181665 16 1 0 -5.773470 2.319736 -0.758909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316872 0.000000 3 H 1.076681 2.072884 0.000000 4 H 2.093812 1.074299 3.042748 0.000000 5 H 2.092351 1.073986 2.415715 1.824734 0.000000 6 C 1.509334 2.507319 2.198419 2.767652 3.488200 7 C 2.528595 3.540343 2.877673 3.825253 4.418631 8 H 2.138788 2.638299 3.072513 2.453962 3.709223 9 H 2.139712 3.229610 2.518240 3.556110 4.129965 10 H 2.741607 3.437033 3.193024 3.615167 4.249484 11 H 2.751357 3.915681 2.673239 4.443312 4.626661 12 C 3.863265 4.831093 4.267052 4.915419 5.793689 13 C 4.831093 5.934847 5.021845 6.126995 6.851286 14 H 4.267052 5.021845 4.879461 4.871267 6.045763 15 H 5.793689 6.851286 6.045763 6.945192 7.807990 16 H 4.915419 6.126995 4.871267 6.493532 6.945192 6 7 8 9 10 6 C 0.000000 7 C 1.555298 0.000000 8 H 1.083945 2.171753 0.000000 9 H 1.085252 2.159646 1.750559 0.000000 10 H 2.159646 1.085252 2.499977 3.043803 0.000000 11 H 2.171753 1.083945 3.060056 2.499977 1.750559 12 C 2.528595 1.509334 2.751357 2.741607 2.139712 13 C 3.540343 2.507319 3.915681 3.437033 3.229610 14 H 2.877673 2.198419 2.673239 3.193024 2.518240 15 H 4.418631 3.488200 4.626661 4.249484 4.129965 16 H 3.825253 2.767652 4.443312 3.615167 3.556110 11 12 13 14 15 11 H 0.000000 12 C 2.138788 0.000000 13 C 2.638299 1.316872 0.000000 14 H 3.072513 1.076681 2.072884 0.000000 15 H 3.709223 2.092351 1.073986 2.415715 0.000000 16 H 2.453962 2.093812 1.074299 3.042748 1.824734 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559851 1.070199 -0.390825 2 6 0 2.729122 1.146001 0.210182 3 1 0 1.180715 1.922615 -0.928305 4 1 0 3.141059 0.318444 0.757518 5 1 0 3.323844 2.039790 0.180273 6 6 0 0.661732 -0.142817 -0.382690 7 6 0 -0.661732 0.142817 0.382690 8 1 0 1.172317 -0.979989 0.079242 9 1 0 0.414852 -0.429541 -1.399849 10 1 0 -0.414852 0.429541 1.399849 11 1 0 -1.172317 0.979989 -0.079242 12 6 0 -1.559851 -1.070199 0.390825 13 6 0 -2.729122 -1.146001 -0.210182 14 1 0 -1.180715 -1.922615 0.928305 15 1 0 -3.323844 -2.039790 -0.180273 16 1 0 -3.141059 -0.318444 -0.757518 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8364700 1.3640154 1.3473859 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0337080204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692516523 A.U. after 11 cycles Convg = 0.1533D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001141421 -0.000599284 -0.000365881 2 6 -0.000905323 0.000707344 -0.000235849 3 1 -0.000035161 0.000225879 0.000034258 4 1 0.000088821 -0.000352542 -0.000139008 5 1 -0.000262711 -0.000342009 0.000113831 6 6 -0.000625006 0.001217748 0.001047488 7 6 0.000625006 -0.001217748 -0.001047488 8 1 0.000221692 -0.000295541 0.000517533 9 1 -0.000243998 0.000260625 -0.000128157 10 1 0.000243998 -0.000260625 0.000128157 11 1 -0.000221692 0.000295541 -0.000517533 12 6 -0.001141421 0.000599284 0.000365881 13 6 0.000905323 -0.000707344 0.000235849 14 1 0.000035161 -0.000225879 -0.000034258 15 1 0.000262711 0.000342009 -0.000113831 16 1 -0.000088821 0.000352542 0.000139008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217748 RMS 0.000543687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001094258 RMS 0.000337721 Search for a local minimum. Step number 43 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 42 43 DE= -2.19D-04 DEPred=-2.44D-04 R= 8.98D-01 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.6569D-01 6.4555D-01 Trust test= 8.98D-01 RLast= 2.15D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00194 0.00237 0.00237 0.01260 0.01869 Eigenvalues --- 0.02681 0.02681 0.03328 0.04102 0.04184 Eigenvalues --- 0.04487 0.05370 0.05612 0.08939 0.09472 Eigenvalues --- 0.12392 0.12606 0.13699 0.14099 0.15832 Eigenvalues --- 0.15999 0.16000 0.16000 0.19557 0.21947 Eigenvalues --- 0.22000 0.24990 0.28519 0.29421 0.33723 Eigenvalues --- 0.35206 0.36966 0.37160 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37287 0.38280 Eigenvalues --- 0.53930 0.706361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-1.60595644D-05. DIIS coeffs: 0.94555 0.05445 Iteration 1 RMS(Cart)= 0.00954825 RMS(Int)= 0.00004206 Iteration 2 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 ClnCor: largest displacement from symmetrization is 3.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48853 -0.00108 0.00004 -0.00187 -0.00183 2.48670 R2 2.03463 0.00017 0.00008 0.00031 0.00039 2.03502 R3 2.85223 -0.00027 -0.00041 0.00008 -0.00033 2.85190 R4 2.03013 0.00023 0.00007 0.00068 0.00075 2.03088 R5 2.02954 -0.00043 0.00013 -0.00142 -0.00129 2.02825 R6 2.93909 -0.00109 0.00038 -0.00477 -0.00439 2.93470 R7 2.04836 0.00055 0.00012 0.00174 0.00186 2.05022 R8 2.05083 0.00011 0.00013 0.00058 0.00070 2.05153 R9 2.05083 0.00011 0.00013 0.00058 0.00070 2.05153 R10 2.04836 0.00055 0.00012 0.00174 0.00186 2.05022 R11 2.85223 -0.00027 -0.00041 0.00008 -0.00033 2.85190 R12 2.48853 -0.00108 0.00004 -0.00187 -0.00183 2.48670 R13 2.03463 0.00017 0.00008 0.00031 0.00039 2.03502 R14 2.02954 -0.00043 0.00013 -0.00142 -0.00129 2.02825 R15 2.03013 0.00023 0.00007 0.00068 0.00075 2.03088 A1 2.08854 0.00007 0.00009 0.00026 0.00034 2.08888 A2 2.17992 -0.00034 0.00034 -0.00269 -0.00235 2.17757 A3 2.01466 0.00027 -0.00044 0.00236 0.00192 2.01658 A4 2.12780 -0.00023 0.00040 -0.00270 -0.00231 2.12550 A5 2.12572 0.00015 0.00004 0.00135 0.00138 2.12710 A6 2.02966 0.00008 -0.00045 0.00136 0.00091 2.03057 A7 1.94057 0.00074 -0.00002 0.00364 0.00363 1.94419 A8 1.92060 -0.00021 -0.00009 -0.00071 -0.00080 1.91980 A9 1.92053 -0.00022 -0.00003 -0.00131 -0.00135 1.91918 A10 1.91023 -0.00027 0.00025 -0.00176 -0.00151 1.90872 A11 1.89249 -0.00037 0.00012 -0.00222 -0.00210 1.89040 A12 1.87814 0.00031 -0.00023 0.00229 0.00206 1.88020 A13 1.89249 -0.00037 0.00012 -0.00222 -0.00210 1.89040 A14 1.91023 -0.00027 0.00025 -0.00176 -0.00151 1.90872 A15 1.94057 0.00074 -0.00002 0.00364 0.00363 1.94419 A16 1.87814 0.00031 -0.00023 0.00229 0.00206 1.88020 A17 1.92053 -0.00022 -0.00003 -0.00131 -0.00135 1.91918 A18 1.92060 -0.00021 -0.00009 -0.00071 -0.00080 1.91980 A19 2.17992 -0.00034 0.00034 -0.00269 -0.00235 2.17757 A20 2.01466 0.00027 -0.00044 0.00236 0.00192 2.01658 A21 2.08854 0.00007 0.00009 0.00026 0.00034 2.08888 A22 2.12572 0.00015 0.00004 0.00135 0.00138 2.12710 A23 2.12780 -0.00023 0.00040 -0.00270 -0.00231 2.12550 A24 2.02966 0.00008 -0.00045 0.00136 0.00091 2.03057 D1 3.13988 0.00014 0.00027 0.00326 0.00353 -3.13977 D2 -0.00136 -0.00001 0.00143 -0.00477 -0.00334 -0.00470 D3 0.01082 0.00033 0.00081 0.01020 0.01101 0.02184 D4 -3.13042 0.00018 0.00197 0.00218 0.00414 -3.12628 D5 1.99337 -0.00001 0.00296 0.00976 0.01272 2.00609 D6 -0.12604 -0.00002 0.00271 0.01005 0.01276 -0.11328 D7 -2.19274 -0.00014 0.00307 0.00847 0.01155 -2.18120 D8 -1.13616 0.00016 0.00347 0.01646 0.01993 -1.11623 D9 3.02762 0.00016 0.00323 0.01674 0.01997 3.04759 D10 0.96091 0.00004 0.00359 0.01517 0.01876 0.97967 D11 -1.02800 -0.00005 0.00003 -0.00081 -0.00079 -1.02879 D12 1.01613 -0.00004 -0.00004 -0.00030 -0.00035 1.01578 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09746 0.00000 0.00007 -0.00051 -0.00044 1.09702 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01613 0.00004 0.00004 0.00030 0.00035 -1.01578 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09746 0.00000 -0.00007 0.00051 0.00044 -1.09702 D19 1.02800 0.00005 -0.00003 0.00081 0.00079 1.02879 D20 -1.99337 0.00001 -0.00296 -0.00976 -0.01272 -2.00609 D21 1.13616 -0.00016 -0.00347 -0.01646 -0.01993 1.11623 D22 2.19274 0.00014 -0.00307 -0.00847 -0.01155 2.18120 D23 -0.96091 -0.00004 -0.00359 -0.01517 -0.01876 -0.97967 D24 0.12604 0.00002 -0.00271 -0.01005 -0.01276 0.11328 D25 -3.02762 -0.00016 -0.00323 -0.01674 -0.01997 -3.04759 D26 3.13042 -0.00018 -0.00197 -0.00218 -0.00414 3.12628 D27 -0.01082 -0.00033 -0.00081 -0.01020 -0.01101 -0.02184 D28 0.00136 0.00001 -0.00143 0.00477 0.00334 0.00470 D29 -3.13988 -0.00014 -0.00027 -0.00326 -0.00353 3.13977 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.030158 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-2.343133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071859 3.710173 -0.389898 2 6 0 0.098707 3.784372 0.206656 3 1 0 -1.455729 4.565697 -0.919434 4 1 0 0.514574 2.951004 0.742873 5 1 0 0.692972 4.677740 0.179651 6 6 0 -1.968373 2.496219 -0.377999 7 6 0 -3.296449 2.780141 0.375215 8 1 0 -1.458334 1.662951 0.093810 9 1 0 -2.209086 2.203284 -1.395263 10 1 0 -3.055736 3.073076 1.392479 11 1 0 -3.806488 3.613409 -0.096593 12 6 0 -4.192963 1.566187 0.387115 13 6 0 -5.363529 1.491988 -0.209440 14 1 0 -3.809093 0.710663 0.916651 15 1 0 -5.957794 0.598621 -0.182434 16 1 0 -5.779396 2.325356 -0.745656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315905 0.000000 3 H 1.076887 2.072395 0.000000 4 H 2.091955 1.074698 3.041807 0.000000 5 H 2.091697 1.073306 2.416083 1.825009 0.000000 6 C 1.509159 2.504791 2.199703 2.761921 3.486081 7 C 2.529656 3.544570 2.872730 3.832528 4.422059 8 H 2.138797 2.633921 3.074508 2.443917 3.704650 9 H 2.138869 3.223646 2.524867 3.542462 4.126163 10 H 2.741993 3.444216 3.183219 3.630978 4.254258 11 H 2.752015 3.920680 2.666456 4.451411 4.631873 12 C 3.865452 4.834392 4.265745 4.919877 5.796306 13 C 4.834392 5.938365 5.022219 6.130883 6.854313 14 H 4.265745 5.022219 4.875532 4.872723 6.045614 15 H 5.796306 6.854313 6.045614 6.948486 7.810442 16 H 4.919877 6.130883 4.872723 6.497786 6.948486 6 7 8 9 10 6 C 0.000000 7 C 1.552975 0.000000 8 H 1.084932 2.169325 0.000000 9 H 1.085624 2.156320 1.752976 0.000000 10 H 2.156320 1.085624 2.495333 3.040536 0.000000 11 H 2.169325 1.084932 3.058490 2.495333 1.752976 12 C 2.529656 1.509159 2.752015 2.741993 2.138869 13 C 3.544570 2.504791 3.920680 3.444216 3.223646 14 H 2.872730 2.199703 2.666456 3.183219 2.524867 15 H 4.422059 3.486081 4.631873 4.254258 4.126163 16 H 3.832528 2.761921 4.451411 3.630978 3.542462 11 12 13 14 15 11 H 0.000000 12 C 2.138797 0.000000 13 C 2.633921 1.315905 0.000000 14 H 3.074508 1.076887 2.072395 0.000000 15 H 3.704650 2.091697 1.073306 2.416083 0.000000 16 H 2.443917 2.091955 1.074698 3.041807 1.825009 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560552 1.071993 -0.388506 2 6 0 2.731118 1.146192 0.208048 3 1 0 1.176682 1.927517 -0.918043 4 1 0 3.146985 0.312824 0.744264 5 1 0 3.325383 2.039560 0.181042 6 6 0 0.664038 -0.141961 -0.376607 7 6 0 -0.664038 0.141961 0.376607 8 1 0 1.174077 -0.975229 0.095201 9 1 0 0.423325 -0.434896 -1.393871 10 1 0 -0.423325 0.434896 1.393871 11 1 0 -1.174077 0.975229 -0.095201 12 6 0 -1.560552 -1.071993 0.388506 13 6 0 -2.731118 -1.146192 -0.208048 14 1 0 -1.176682 -1.927517 0.918043 15 1 0 -3.325383 -2.039560 -0.181042 16 1 0 -3.146985 -0.312824 -0.744264 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9329795 1.3629181 1.3454549 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729532398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692532998 A.U. after 9 cycles Convg = 0.9732D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442578 -0.000156760 0.000177213 2 6 0.000356886 -0.000151848 -0.000090721 3 1 -0.000050826 -0.000025467 -0.000054223 4 1 0.000006625 0.000123297 0.000115646 5 1 0.000033122 0.000034148 0.000057593 6 6 -0.000119134 -0.000151909 -0.000139718 7 6 0.000119134 0.000151909 0.000139718 8 1 0.000054571 0.000130566 -0.000121022 9 1 0.000043714 -0.000032350 0.000017394 10 1 -0.000043714 0.000032350 -0.000017394 11 1 -0.000054571 -0.000130566 0.000121022 12 6 0.000442578 0.000156760 -0.000177213 13 6 -0.000356886 0.000151848 0.000090721 14 1 0.000050826 0.000025467 0.000054223 15 1 -0.000033122 -0.000034148 -0.000057593 16 1 -0.000006625 -0.000123297 -0.000115646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442578 RMS 0.000150776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000390549 RMS 0.000109401 Search for a local minimum. Step number 44 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 42 43 44 DE= -1.65D-05 DEPred=-2.34D-05 R= 7.03D-01 SS= 1.41D+00 RLast= 6.05D-02 DXNew= 9.5137D-01 1.8160D-01 Trust test= 7.03D-01 RLast= 6.05D-02 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00203 0.00237 0.00237 0.01260 0.01900 Eigenvalues --- 0.02681 0.02681 0.03424 0.04086 0.04369 Eigenvalues --- 0.04538 0.05371 0.05639 0.08965 0.09489 Eigenvalues --- 0.12372 0.12625 0.13883 0.14787 0.15850 Eigenvalues --- 0.15998 0.16000 0.16000 0.20521 0.21957 Eigenvalues --- 0.22000 0.24891 0.28519 0.29066 0.33608 Eigenvalues --- 0.35215 0.36951 0.37190 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.37926 Eigenvalues --- 0.53930 0.728741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 RFO step: Lambda=-1.58776388D-06. DIIS coeffs: 0.76435 0.22250 0.01314 Iteration 1 RMS(Cart)= 0.00348773 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48670 0.00039 0.00044 -0.00003 0.00041 2.48711 R2 2.03502 0.00002 -0.00007 0.00014 0.00007 2.03509 R3 2.85190 -0.00020 -0.00002 -0.00054 -0.00057 2.85133 R4 2.03088 -0.00004 -0.00016 0.00006 -0.00011 2.03078 R5 2.02825 0.00005 0.00034 -0.00025 0.00008 2.02834 R6 2.93470 -0.00004 0.00113 -0.00105 0.00008 2.93477 R7 2.05022 -0.00013 -0.00041 0.00005 -0.00036 2.04986 R8 2.05153 -0.00002 -0.00014 -0.00005 -0.00018 2.05135 R9 2.05153 -0.00002 -0.00014 -0.00005 -0.00018 2.05135 R10 2.05022 -0.00013 -0.00041 0.00005 -0.00036 2.04986 R11 2.85190 -0.00020 -0.00002 -0.00054 -0.00057 2.85133 R12 2.48670 0.00039 0.00044 -0.00003 0.00041 2.48711 R13 2.03502 0.00002 -0.00007 0.00014 0.00007 2.03509 R14 2.02825 0.00005 0.00034 -0.00025 0.00008 2.02834 R15 2.03088 -0.00004 -0.00016 0.00006 -0.00011 2.03078 A1 2.08888 -0.00001 -0.00006 -0.00010 -0.00016 2.08872 A2 2.17757 0.00016 0.00064 0.00013 0.00077 2.17834 A3 2.01658 -0.00015 -0.00056 -0.00004 -0.00060 2.01598 A4 2.12550 0.00011 0.00064 0.00000 0.00065 2.12615 A5 2.12710 -0.00001 -0.00032 0.00028 -0.00004 2.12706 A6 2.03057 -0.00009 -0.00032 -0.00027 -0.00059 2.02997 A7 1.94419 -0.00020 -0.00086 0.00002 -0.00084 1.94336 A8 1.91980 -0.00003 0.00017 -0.00048 -0.00031 1.91949 A9 1.91918 0.00007 0.00031 0.00015 0.00046 1.91964 A10 1.90872 0.00015 0.00042 0.00029 0.00071 1.90943 A11 1.89040 0.00008 0.00052 -0.00017 0.00035 1.89075 A12 1.88020 -0.00006 -0.00054 0.00020 -0.00034 1.87986 A13 1.89040 0.00008 0.00052 -0.00017 0.00035 1.89075 A14 1.90872 0.00015 0.00042 0.00029 0.00071 1.90943 A15 1.94419 -0.00020 -0.00086 0.00002 -0.00084 1.94336 A16 1.88020 -0.00006 -0.00054 0.00020 -0.00034 1.87986 A17 1.91918 0.00007 0.00031 0.00015 0.00046 1.91964 A18 1.91980 -0.00003 0.00017 -0.00048 -0.00031 1.91949 A19 2.17757 0.00016 0.00064 0.00013 0.00077 2.17834 A20 2.01658 -0.00015 -0.00056 -0.00004 -0.00060 2.01598 A21 2.08888 -0.00001 -0.00006 -0.00010 -0.00016 2.08872 A22 2.12710 -0.00001 -0.00032 0.00028 -0.00004 2.12706 A23 2.12550 0.00011 0.00064 0.00000 0.00065 2.12615 A24 2.03057 -0.00009 -0.00032 -0.00027 -0.00059 2.02997 D1 -3.13977 -0.00010 -0.00077 -0.00078 -0.00154 -3.14131 D2 -0.00470 0.00006 0.00113 0.00040 0.00153 -0.00317 D3 0.02184 -0.00013 -0.00240 -0.00020 -0.00260 0.01923 D4 -3.12628 0.00002 -0.00050 0.00097 0.00047 -3.12581 D5 2.00609 0.00001 -0.00228 -0.00310 -0.00538 2.00071 D6 -0.11328 -0.00002 -0.00235 -0.00316 -0.00551 -0.11879 D7 -2.18120 0.00003 -0.00198 -0.00320 -0.00518 -2.18638 D8 -1.11623 -0.00003 -0.00386 -0.00255 -0.00641 -1.12263 D9 3.04759 -0.00006 -0.00393 -0.00261 -0.00653 3.04105 D10 0.97967 -0.00001 -0.00355 -0.00265 -0.00621 0.97346 D11 -1.02879 0.00001 0.00019 0.00008 0.00027 -1.02851 D12 1.01578 0.00007 0.00007 0.00039 0.00046 1.01624 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09702 -0.00006 0.00012 -0.00030 -0.00018 1.09684 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01578 -0.00007 -0.00007 -0.00039 -0.00046 -1.01624 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09702 0.00006 -0.00012 0.00030 0.00018 -1.09684 D19 1.02879 -0.00001 -0.00019 -0.00008 -0.00027 1.02851 D20 -2.00609 -0.00001 0.00228 0.00310 0.00538 -2.00071 D21 1.11623 0.00003 0.00386 0.00255 0.00641 1.12263 D22 2.18120 -0.00003 0.00198 0.00320 0.00518 2.18638 D23 -0.97967 0.00001 0.00355 0.00265 0.00621 -0.97346 D24 0.11328 0.00002 0.00235 0.00316 0.00551 0.11879 D25 -3.04759 0.00006 0.00393 0.00261 0.00653 -3.04105 D26 3.12628 -0.00002 0.00050 -0.00097 -0.00047 3.12581 D27 -0.02184 0.00013 0.00240 0.00020 0.00260 -0.01923 D28 0.00470 -0.00006 -0.00113 -0.00040 -0.00153 0.00317 D29 3.13977 0.00010 0.00077 0.00078 0.00154 3.14131 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.010032 0.001800 NO RMS Displacement 0.003488 0.001200 NO Predicted change in Energy=-2.257969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072385 3.709096 -0.391318 2 6 0 0.097376 3.784030 0.207199 3 1 0 -1.454771 4.563761 -0.923382 4 1 0 0.511794 2.952508 0.747278 5 1 0 0.691515 4.677541 0.180393 6 6 0 -1.969558 2.495995 -0.380038 7 6 0 -3.295264 2.780365 0.377255 8 1 0 -1.458761 1.661598 0.088501 9 1 0 -2.213000 2.205079 -1.397129 10 1 0 -3.051822 3.071281 1.394346 11 1 0 -3.806061 3.614762 -0.091284 12 6 0 -4.192436 1.567264 0.388535 13 6 0 -5.362198 1.492330 -0.209982 14 1 0 -3.810051 0.712599 0.920599 15 1 0 -5.956337 0.598819 -0.183177 16 1 0 -5.776616 2.323852 -0.750061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316123 0.000000 3 H 1.076923 2.072523 0.000000 4 H 2.092475 1.074642 3.042140 0.000000 5 H 2.091909 1.073350 2.416156 1.824663 0.000000 6 C 1.508860 2.505214 2.199064 2.763395 3.486335 7 C 2.528722 3.542072 2.873948 3.828870 4.419552 8 H 2.138168 2.634459 3.073512 2.446125 3.705138 9 H 2.138861 3.225646 2.522445 3.547061 4.127694 10 H 2.741090 3.440171 3.185896 3.623833 4.250450 11 H 2.751708 3.918490 2.668623 4.448105 4.629416 12 C 3.863979 4.832125 4.265552 4.917051 5.793974 13 C 4.832125 5.935729 5.021017 6.127990 6.851672 14 H 4.265552 5.021017 4.876378 4.870891 6.044234 15 H 5.793974 6.851672 6.044234 6.945669 7.807823 16 H 4.917051 6.127990 4.870891 6.494717 6.945669 6 7 8 9 10 6 C 0.000000 7 C 1.553016 0.000000 8 H 1.084740 2.169738 0.000000 9 H 1.085528 2.156546 1.752525 0.000000 10 H 2.156546 1.085528 2.496053 3.040767 0.000000 11 H 2.169738 1.084740 3.058920 2.496053 1.752525 12 C 2.528722 1.508860 2.751708 2.741090 2.138861 13 C 3.542072 2.505214 3.918490 3.440171 3.225646 14 H 2.873948 2.199064 2.668623 3.185896 2.522445 15 H 4.419552 3.486335 4.629416 4.250450 4.127694 16 H 3.828870 2.763395 4.448105 3.623833 3.547061 11 12 13 14 15 11 H 0.000000 12 C 2.138168 0.000000 13 C 2.634459 1.316123 0.000000 14 H 3.073512 1.076923 2.072523 0.000000 15 H 3.705138 2.091909 1.073350 2.416156 0.000000 16 H 2.446125 2.092475 1.074642 3.042140 1.824663 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560025 1.070916 -0.389926 2 6 0 2.729787 1.145850 0.208591 3 1 0 1.177640 1.925581 -0.921991 4 1 0 3.144205 0.314328 0.748670 5 1 0 3.323926 2.039361 0.181785 6 6 0 0.662853 -0.142185 -0.378647 7 6 0 -0.662853 0.142185 0.378647 8 1 0 1.173650 -0.976582 0.089893 9 1 0 0.419411 -0.433101 -1.395738 10 1 0 -0.419411 0.433101 1.395738 11 1 0 -1.173650 0.976582 -0.089893 12 6 0 -1.560025 -1.070916 0.389926 13 6 0 -2.729787 -1.145850 -0.208591 14 1 0 -1.177640 -1.925581 0.921991 15 1 0 -3.323926 -2.039361 -0.181785 16 1 0 -3.144205 -0.314328 -0.748670 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9009604 1.3639500 1.3467565 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0967093101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692535270 A.U. after 9 cycles Convg = 0.3861D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024447 0.000005584 -0.000012857 2 6 0.000020971 -0.000025811 0.000013314 3 1 -0.000009035 0.000003393 -0.000007265 4 1 0.000008745 -0.000004618 0.000008467 5 1 0.000005922 0.000017538 -0.000003035 6 6 -0.000071151 -0.000014514 0.000010995 7 6 0.000071151 0.000014514 -0.000010995 8 1 0.000015961 0.000002357 0.000019154 9 1 0.000011403 0.000013567 -0.000027932 10 1 -0.000011403 -0.000013567 0.000027932 11 1 -0.000015961 -0.000002357 -0.000019154 12 6 0.000024447 -0.000005584 0.000012857 13 6 -0.000020971 0.000025811 -0.000013314 14 1 0.000009035 -0.000003393 0.000007265 15 1 -0.000005922 -0.000017538 0.000003035 16 1 -0.000008745 0.000004618 -0.000008467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071151 RMS 0.000020269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039465 RMS 0.000012145 Search for a local minimum. Step number 45 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 42 43 44 45 DE= -2.27D-06 DEPred=-2.26D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 2.12D-02 DXNew= 9.5137D-01 6.3579D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00211 0.00237 0.00237 0.01260 0.01883 Eigenvalues --- 0.02681 0.02681 0.03435 0.04090 0.04351 Eigenvalues --- 0.04582 0.05371 0.05599 0.08960 0.09331 Eigenvalues --- 0.12453 0.12621 0.13790 0.14817 0.15830 Eigenvalues --- 0.15998 0.16000 0.16000 0.20681 0.21955 Eigenvalues --- 0.22000 0.24881 0.28519 0.29313 0.33342 Eigenvalues --- 0.35251 0.36958 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37780 Eigenvalues --- 0.53930 0.716731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 RFO step: Lambda=-1.98836150D-08. DIIS coeffs: 0.98331 0.01043 0.00429 0.00197 Iteration 1 RMS(Cart)= 0.00025142 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48711 0.00004 0.00001 0.00004 0.00005 2.48716 R2 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R3 2.85133 0.00000 0.00000 0.00004 0.00004 2.85137 R4 2.03078 0.00001 0.00000 0.00003 0.00003 2.03081 R5 2.02834 0.00002 0.00001 0.00003 0.00005 2.02838 R6 2.93477 -0.00004 0.00004 -0.00018 -0.00014 2.93464 R7 2.04986 0.00001 0.00000 0.00003 0.00003 2.04989 R8 2.05135 0.00002 0.00000 0.00005 0.00005 2.05140 R9 2.05135 0.00002 0.00000 0.00005 0.00005 2.05140 R10 2.04986 0.00001 0.00000 0.00003 0.00003 2.04989 R11 2.85133 0.00000 0.00000 0.00004 0.00004 2.85137 R12 2.48711 0.00004 0.00001 0.00004 0.00005 2.48716 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02834 0.00002 0.00001 0.00003 0.00005 2.02838 R15 2.03078 0.00001 0.00000 0.00003 0.00003 2.03081 A1 2.08872 0.00001 0.00000 0.00004 0.00005 2.08877 A2 2.17834 0.00000 0.00001 -0.00001 0.00000 2.17834 A3 2.01598 -0.00001 -0.00002 -0.00003 -0.00004 2.01594 A4 2.12615 0.00001 0.00002 0.00005 0.00007 2.12621 A5 2.12706 -0.00001 -0.00001 -0.00005 -0.00006 2.12701 A6 2.02997 0.00000 -0.00001 0.00000 -0.00001 2.02996 A7 1.94336 0.00000 -0.00001 0.00003 0.00002 1.94337 A8 1.91949 -0.00001 0.00001 -0.00011 -0.00011 1.91939 A9 1.91964 -0.00002 0.00000 -0.00016 -0.00016 1.91948 A10 1.90943 0.00000 0.00001 -0.00001 0.00000 1.90943 A11 1.89075 0.00002 0.00001 0.00015 0.00016 1.89091 A12 1.87986 0.00001 -0.00002 0.00011 0.00009 1.87995 A13 1.89075 0.00002 0.00001 0.00015 0.00016 1.89091 A14 1.90943 0.00000 0.00001 -0.00001 0.00000 1.90943 A15 1.94336 0.00000 -0.00001 0.00003 0.00002 1.94337 A16 1.87986 0.00001 -0.00002 0.00011 0.00009 1.87995 A17 1.91964 -0.00002 0.00000 -0.00016 -0.00016 1.91948 A18 1.91949 -0.00001 0.00001 -0.00011 -0.00011 1.91939 A19 2.17834 0.00000 0.00001 -0.00001 0.00000 2.17834 A20 2.01598 -0.00001 -0.00002 -0.00003 -0.00004 2.01594 A21 2.08872 0.00001 0.00000 0.00004 0.00005 2.08877 A22 2.12706 -0.00001 -0.00001 -0.00005 -0.00006 2.12701 A23 2.12615 0.00001 0.00002 0.00005 0.00007 2.12621 A24 2.02997 0.00000 -0.00001 0.00000 -0.00001 2.02996 D1 -3.14131 0.00000 0.00001 0.00008 0.00009 -3.14122 D2 -0.00317 0.00000 0.00005 0.00005 0.00010 -0.00307 D3 0.01923 0.00000 0.00000 -0.00013 -0.00013 0.01911 D4 -3.12581 0.00000 0.00004 -0.00016 -0.00013 -3.12593 D5 2.00071 0.00000 0.00012 0.00034 0.00045 2.00117 D6 -0.11879 0.00000 0.00011 0.00040 0.00051 -0.11827 D7 -2.18638 0.00001 0.00013 0.00044 0.00056 -2.18581 D8 -1.12263 -0.00001 0.00011 0.00013 0.00024 -1.12239 D9 3.04105 0.00000 0.00010 0.00020 0.00030 3.04135 D10 0.97346 0.00000 0.00012 0.00023 0.00035 0.97381 D11 -1.02851 -0.00001 0.00000 -0.00008 -0.00008 -1.02860 D12 1.01624 0.00001 -0.00001 0.00013 0.00012 1.01636 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09684 -0.00002 0.00001 -0.00021 -0.00020 1.09664 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01624 -0.00001 0.00001 -0.00013 -0.00012 -1.01636 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09684 0.00002 -0.00001 0.00021 0.00020 -1.09664 D19 1.02851 0.00001 0.00000 0.00008 0.00008 1.02860 D20 -2.00071 0.00000 -0.00012 -0.00034 -0.00045 -2.00117 D21 1.12263 0.00001 -0.00011 -0.00013 -0.00024 1.12239 D22 2.18638 -0.00001 -0.00013 -0.00044 -0.00056 2.18581 D23 -0.97346 0.00000 -0.00012 -0.00023 -0.00035 -0.97381 D24 0.11879 0.00000 -0.00011 -0.00040 -0.00051 0.11827 D25 -3.04105 0.00000 -0.00010 -0.00020 -0.00030 -3.04135 D26 3.12581 0.00000 -0.00004 0.00016 0.00013 3.12593 D27 -0.01923 0.00000 0.00000 0.00013 0.00013 -0.01911 D28 0.00317 0.00000 -0.00005 -0.00005 -0.00010 0.00307 D29 3.14131 0.00000 -0.00001 -0.00008 -0.00009 3.14122 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.583334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.553 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6749 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8098 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5071 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8191 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8717 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3089 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.3462 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9788 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.987 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.4021 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3318 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7078 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.3318 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.4021 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3462 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7078 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.987 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9788 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8098 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5071 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6749 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8717 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8191 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3089 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.984 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.1816 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 1.102 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -179.0955 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 114.6324 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -6.8059 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -125.2702 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -64.322 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 174.2396 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 55.7754 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.9295 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.2262 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8442 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.2262 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8442 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.9295 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -114.6324 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 64.322 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 125.2702 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -55.7754 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.8059 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.2396 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.0955 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.102 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1816 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072385 3.709096 -0.391318 2 6 0 0.097376 3.784030 0.207199 3 1 0 -1.454771 4.563761 -0.923382 4 1 0 0.511794 2.952508 0.747278 5 1 0 0.691515 4.677541 0.180393 6 6 0 -1.969558 2.495995 -0.380038 7 6 0 -3.295264 2.780365 0.377255 8 1 0 -1.458761 1.661598 0.088501 9 1 0 -2.213000 2.205079 -1.397129 10 1 0 -3.051822 3.071281 1.394346 11 1 0 -3.806061 3.614762 -0.091284 12 6 0 -4.192436 1.567264 0.388535 13 6 0 -5.362198 1.492330 -0.209982 14 1 0 -3.810051 0.712599 0.920599 15 1 0 -5.956337 0.598819 -0.183177 16 1 0 -5.776616 2.323852 -0.750061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316123 0.000000 3 H 1.076923 2.072523 0.000000 4 H 2.092475 1.074642 3.042140 0.000000 5 H 2.091909 1.073350 2.416156 1.824663 0.000000 6 C 1.508860 2.505214 2.199064 2.763395 3.486335 7 C 2.528722 3.542072 2.873948 3.828870 4.419552 8 H 2.138168 2.634459 3.073512 2.446125 3.705138 9 H 2.138861 3.225646 2.522445 3.547061 4.127694 10 H 2.741090 3.440171 3.185896 3.623833 4.250450 11 H 2.751708 3.918490 2.668623 4.448105 4.629416 12 C 3.863979 4.832125 4.265552 4.917051 5.793974 13 C 4.832125 5.935729 5.021017 6.127990 6.851672 14 H 4.265552 5.021017 4.876378 4.870891 6.044234 15 H 5.793974 6.851672 6.044234 6.945669 7.807823 16 H 4.917051 6.127990 4.870891 6.494717 6.945669 6 7 8 9 10 6 C 0.000000 7 C 1.553016 0.000000 8 H 1.084740 2.169738 0.000000 9 H 1.085528 2.156546 1.752525 0.000000 10 H 2.156546 1.085528 2.496053 3.040767 0.000000 11 H 2.169738 1.084740 3.058920 2.496053 1.752525 12 C 2.528722 1.508860 2.751708 2.741090 2.138861 13 C 3.542072 2.505214 3.918490 3.440171 3.225646 14 H 2.873948 2.199064 2.668623 3.185896 2.522445 15 H 4.419552 3.486335 4.629416 4.250450 4.127694 16 H 3.828870 2.763395 4.448105 3.623833 3.547061 11 12 13 14 15 11 H 0.000000 12 C 2.138168 0.000000 13 C 2.634459 1.316123 0.000000 14 H 3.073512 1.076923 2.072523 0.000000 15 H 3.705138 2.091909 1.073350 2.416156 0.000000 16 H 2.446125 2.092475 1.074642 3.042140 1.824663 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560025 1.070916 -0.389926 2 6 0 2.729787 1.145850 0.208591 3 1 0 1.177640 1.925581 -0.921991 4 1 0 3.144205 0.314328 0.748670 5 1 0 3.323926 2.039361 0.181785 6 6 0 0.662853 -0.142185 -0.378647 7 6 0 -0.662853 0.142185 0.378647 8 1 0 1.173650 -0.976582 0.089893 9 1 0 0.419411 -0.433101 -1.395738 10 1 0 -0.419411 0.433101 1.395738 11 1 0 -1.173650 0.976582 -0.089893 12 6 0 -1.560025 -1.070916 0.389926 13 6 0 -2.729787 -1.145850 -0.208591 14 1 0 -1.177640 -1.925581 0.921991 15 1 0 -3.323926 -2.039361 -0.181785 16 1 0 -3.144205 -0.314328 -0.748670 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9009604 1.3639500 1.3467565 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09909 -1.05403 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65916 -0.63807 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52793 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46369 -0.37257 -0.35296 Alpha virt. eigenvalues -- 0.18368 0.19661 0.28203 0.28624 0.30481 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34216 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39228 0.43780 0.51323 0.53021 Alpha virt. eigenvalues -- 0.60382 0.60433 0.85532 0.90359 0.92871 Alpha virt. eigenvalues -- 0.94061 0.98694 0.99995 1.01557 1.01850 Alpha virt. eigenvalues -- 1.09458 1.10507 1.11893 1.12371 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21510 1.27301 1.30309 1.33138 Alpha virt. eigenvalues -- 1.36147 1.36851 1.39497 1.39596 1.42242 Alpha virt. eigenvalues -- 1.43032 1.46181 1.62118 1.66278 1.72140 Alpha virt. eigenvalues -- 1.76263 1.81094 1.98568 2.16374 2.22787 Alpha virt. eigenvalues -- 2.52940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268832 0.544550 0.398243 -0.054817 -0.051134 0.273854 2 C 0.544550 5.195565 -0.040989 0.399806 0.396014 -0.080101 3 H 0.398243 -0.040989 0.459302 0.002310 -0.002115 -0.040143 4 H -0.054817 0.399806 0.002310 0.469541 -0.021668 -0.001949 5 H -0.051134 0.396014 -0.002115 -0.021668 0.466130 0.002627 6 C 0.273854 -0.080101 -0.040143 -0.001949 0.002627 5.462867 7 C -0.082163 0.000758 -0.000137 0.000056 -0.000070 0.234652 8 H -0.049616 0.001784 0.002210 0.002262 0.000055 0.391649 9 H -0.045486 0.000953 -0.000555 0.000057 -0.000059 0.382639 10 H 0.000964 0.000920 0.000209 0.000062 -0.000010 -0.049136 11 H -0.000102 0.000182 0.001402 0.000003 0.000000 -0.043492 12 C 0.004458 -0.000055 -0.000032 -0.000001 0.000001 -0.082163 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000758 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000137 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082163 -0.049616 -0.045486 0.000964 -0.000102 0.004458 2 C 0.000758 0.001784 0.000953 0.000920 0.000182 -0.000055 3 H -0.000137 0.002210 -0.000555 0.000209 0.001402 -0.000032 4 H 0.000056 0.002262 0.000057 0.000062 0.000003 -0.000001 5 H -0.000070 0.000055 -0.000059 -0.000010 0.000000 0.000001 6 C 0.234652 0.391649 0.382639 -0.049136 -0.043492 -0.082163 7 C 5.462867 -0.043492 -0.049136 0.382639 0.391649 0.273854 8 H -0.043492 0.499266 -0.022590 -0.001046 0.002813 -0.000102 9 H -0.049136 -0.022590 0.500994 0.003369 -0.001046 0.000964 10 H 0.382639 -0.001046 0.003369 0.500994 -0.022590 -0.045486 11 H 0.391649 0.002813 -0.001046 -0.022590 0.499266 -0.049616 12 C 0.273854 -0.000102 0.000964 -0.045486 -0.049616 5.268832 13 C -0.080101 0.000182 0.000920 0.000953 0.001784 0.544550 14 H -0.040143 0.001402 0.000209 -0.000555 0.002210 0.398243 15 H 0.002627 0.000000 -0.000010 -0.000059 0.000055 -0.051134 16 H -0.001949 0.000003 0.000062 0.000057 0.002262 -0.054817 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000758 -0.000137 -0.000070 0.000056 7 C -0.080101 -0.040143 0.002627 -0.001949 8 H 0.000182 0.001402 0.000000 0.000003 9 H 0.000920 0.000209 -0.000010 0.000062 10 H 0.000953 -0.000555 -0.000059 0.000057 11 H 0.001784 0.002210 0.000055 0.002262 12 C 0.544550 0.398243 -0.051134 -0.054817 13 C 5.195565 -0.040989 0.396014 0.399806 14 H -0.040989 0.459302 -0.002115 0.002310 15 H 0.396014 -0.002115 0.466130 -0.021668 16 H 0.399806 0.002310 -0.021668 0.469541 Mulliken atomic charges: 1 1 C -0.207494 2 C -0.419389 3 H 0.220293 4 H 0.204338 5 H 0.210229 6 C -0.451913 7 C -0.451913 8 H 0.215220 9 H 0.228716 10 H 0.228716 11 H 0.215220 12 C -0.207494 13 C -0.419389 14 H 0.220293 15 H 0.210229 16 H 0.204338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012798 2 C -0.004822 6 C -0.007977 7 C -0.007977 12 C 0.012798 13 C -0.004822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2676 YY= -37.4611 ZZ= -40.4571 XY= 0.0934 XZ= 2.4150 YZ= -1.8197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2056 YY= 1.6008 ZZ= -1.3952 XY= 0.0934 XZ= 2.4150 YZ= -1.8197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8134 YYYY= -260.4599 ZZZZ= -91.1659 XXXY= -168.0158 XXXZ= 41.0314 YYYX= -171.8281 YYYZ= -3.3017 ZZZX= 4.5596 ZZZY= 5.6720 XXYY= -175.5670 XXZZ= -178.4558 YYZZ= -62.7867 XXYZ= 3.6855 YYXZ= -2.0738 ZZXY= -69.2967 N-N= 2.130967093101D+02 E-N=-9.643686255650D+02 KE= 2.312831620884D+02 Symmetry AG KE= 1.171599312634D+02 Symmetry AU KE= 1.141232308250D+02 1|1|UNPC-CH-LAPTOP-16|FOpt|RHF|3-21G|C6H10|SL307|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.0723854817,3 .7090960863,-0.3913178813|C,0.0973760619,3.7840303153,0.2071990707|H,- 1.4547706425,4.563760686,-0.9233824791|H,0.511794368,2.9525084918,0.74 7278086|H,0.6915151136,4.6775409544,0.1803933966|C,-1.9695575003,2.495 9952851,-0.3800382842|C,-3.2952644563,2.7803647306,0.3772549616|H,-1.4 587612447,1.661597542,0.0885009484|H,-2.2130000564,2.2050788578,-1.397 1292857|H,-3.0518219001,3.0712811579,1.3943459631|H,-3.8060607119,3.61 47624736,-0.091284271|C,-4.1924364748,1.5672639293,0.3885345587|C,-5.3 621980184,1.4923297003,-0.2099823933|H,-3.810051314,0.7125993297,0.920 5991565|H,-5.9563370701,0.5988190612,-0.1831767192|H,-5.7766163245,2.3 238515239,-0.7500614086||Version=IA32W-G09RevA.02|State=1-AG|HF=-231.6 925353|RMSD=3.861e-009|RMSF=2.027e-005|Dipole=0.,0.,0.|Quadrupole=-0.1 528897,1.1901653,-1.0372756,0.0694508,1.7954913,-1.3529336|PG=CI [X(C6 H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 12:36:19 2009.