Entering Link 1 = C:\G09W\l1.exe PID= 3892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 3\Gauche1_Opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche1 Opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45426 0.25671 0.11915 H -0.06718 0.76453 0.97775 H 0.03798 0.61658 -0.7601 C -0.20699 -1.2565 0.26294 H 0.84414 -1.44018 0.34218 H -0.69923 -1.61637 1.14219 C -0.7641 -1.98738 -0.9728 H -1.12758 -2.98972 -0.88282 C -1.96711 0.52108 0.0051 H -2.3785 1.43982 0.36783 C -2.77736 -0.40989 -0.55469 H -2.36596 -1.32862 -0.91742 H -3.82849 -0.2262 -0.63393 C -0.79399 -1.36105 -2.17421 H -0.43052 -0.3587 -2.26418 H -1.18108 -1.86887 -3.0328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,12) 1.7329 estimate D2E/DX2 ! ! R10 R(7,14) 1.3552 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.3552 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -0.0002 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9998 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9998 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454261 0.256707 0.119152 2 1 0 -0.067178 0.764526 0.977747 3 1 0 0.037983 0.616579 -0.760102 4 6 0 -0.206991 -1.256496 0.262937 5 1 0 0.844142 -1.440185 0.342181 6 1 0 -0.699235 -1.616369 1.142191 7 6 0 -0.764101 -1.987377 -0.972798 8 1 0 -1.127581 -2.989717 -0.882820 9 6 0 -1.967106 0.521081 0.005100 10 1 0 -2.378504 1.439816 0.367835 11 6 0 -2.777356 -0.409887 -0.554686 12 1 0 -2.365959 -1.328622 -0.917423 13 1 0 -3.828489 -0.226200 -0.633927 14 6 0 -0.793995 -1.361046 -2.174207 15 1 0 -0.430518 -0.358704 -2.264185 16 1 0 -1.181076 -1.868866 -3.032802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 3.463607 4.322095 3.791962 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.483995 2.790944 3.463607 4.322095 11 C 2.509019 3.327561 3.003658 2.827019 3.870547 12 H 2.691159 3.641061 3.096367 2.461624 3.450187 13 H 3.490808 4.210284 3.959268 3.870546 4.925447 14 C 2.827019 3.870547 2.569607 2.509019 3.003658 15 H 2.461623 3.450186 1.852818 2.691159 3.096369 16 H 3.870547 4.925448 3.581719 3.490808 3.959266 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 2.732978 2.948875 3.717379 0.000000 10 H 3.572092 4.018613 4.769666 1.070000 0.000000 11 C 2.941697 2.591620 3.079766 1.355200 2.105120 12 H 2.665103 1.732909 2.072201 2.105120 3.052261 13 H 3.857383 3.550642 3.872194 2.105120 2.425200 14 C 3.327561 1.355200 2.105120 3.109335 4.100911 15 H 3.641061 2.105120 3.052261 2.878329 3.735887 16 H 4.210285 2.105120 2.425200 3.944431 4.893419 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.731533 2.012865 3.587268 0.000000 15 H 2.903904 2.549596 3.771141 1.070000 0.000000 16 H 3.289041 2.484078 3.932143 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759829 1.027256 0.483477 2 1 0 1.409960 1.875188 0.426559 3 1 0 0.365679 0.945936 1.474907 4 6 0 -0.398271 1.200287 -0.516755 5 1 0 -0.946943 2.087123 -0.277211 6 1 0 -0.004121 1.281606 -1.508185 7 6 0 -1.333974 -0.020102 -0.434835 8 1 0 -1.876742 -0.337184 -1.300723 9 6 0 1.549506 -0.249124 0.138713 10 1 0 2.595358 -0.306616 0.357317 11 6 0 0.919806 -1.299524 -0.441552 12 1 0 -0.126046 -1.242033 -0.660155 13 1 0 1.468479 -2.186358 -0.681099 14 6 0 -1.469954 -0.692446 0.733937 15 1 0 -0.927184 -0.375366 1.599824 16 1 0 -2.120087 -1.540377 0.790856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463788 3.5072426 2.6269728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2807645328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.630289170 A.U. after 12 cycles Convg = 0.8537D-08 -V/T = 2.0010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72356 Alpha virt. eigenvalues -- 1.84269 1.92653 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457195 0.393064 0.381240 0.266641 -0.042344 -0.043539 2 H 0.393064 0.488335 -0.024929 -0.038395 -0.001859 -0.002195 3 H 0.381240 -0.024929 0.508323 -0.044353 -0.000335 0.003360 4 C 0.266641 -0.038395 -0.044353 5.425646 0.388068 0.384268 5 H -0.042344 -0.001859 -0.000335 0.388068 0.483725 -0.021786 6 H -0.043539 -0.002195 0.003360 0.384268 -0.021786 0.493609 7 C -0.082531 0.003849 -0.003725 0.259669 -0.044040 -0.047444 8 H 0.002083 -0.000025 -0.000030 -0.028886 0.000357 -0.001425 9 C 0.269860 -0.042201 -0.048525 -0.091770 0.004000 -0.000357 10 H -0.031905 -0.001576 0.000695 0.001996 -0.000026 0.000023 11 C -0.082876 0.002396 -0.000422 -0.004662 -0.000135 0.003890 12 H -0.000934 -0.000099 0.000571 -0.006656 0.000307 0.000792 13 H 0.002760 -0.000043 -0.000073 0.000014 0.000002 -0.000065 14 C -0.013562 0.000144 -0.000995 -0.088281 -0.000066 0.002975 15 H -0.003245 0.000150 0.001461 -0.001960 0.000173 0.000045 16 H 0.000145 -0.000001 0.000011 0.002580 -0.000058 -0.000041 7 8 9 10 11 12 1 C -0.082531 0.002083 0.269860 -0.031905 -0.082876 -0.000934 2 H 0.003849 -0.000025 -0.042201 -0.001576 0.002396 -0.000099 3 H -0.003725 -0.000030 -0.048525 0.000695 -0.000422 0.000571 4 C 0.259669 -0.028886 -0.091770 0.001996 -0.004662 -0.006656 5 H -0.044040 0.000357 0.004000 -0.000026 -0.000135 0.000307 6 H -0.047444 -0.001425 -0.000357 0.000023 0.003890 0.000792 7 C 5.536148 0.403964 0.008518 -0.000087 -0.080427 -0.056249 8 H 0.403964 0.430630 0.000111 0.000000 -0.000632 -0.002743 9 C 0.008518 0.000111 5.309064 0.405088 0.530430 -0.060186 10 H -0.000087 0.000000 0.405088 0.446138 -0.039917 0.001947 11 C -0.080427 -0.000632 0.530430 -0.039917 5.345551 0.421334 12 H -0.056249 -0.002743 -0.060186 0.001947 0.421334 0.471453 13 H 0.001171 0.000011 -0.048824 -0.001982 0.392241 -0.018844 14 C 0.543673 -0.041346 0.004261 -0.000111 -0.069233 -0.038709 15 H -0.054962 0.001838 -0.000323 0.000011 0.000257 0.000391 16 H -0.052855 -0.001337 -0.000050 0.000001 0.000295 0.000548 13 14 15 16 1 C 0.002760 -0.013562 -0.003245 0.000145 2 H -0.000043 0.000144 0.000150 -0.000001 3 H -0.000073 -0.000995 0.001461 0.000011 4 C 0.000014 -0.088281 -0.001960 0.002580 5 H 0.000002 -0.000066 0.000173 -0.000058 6 H -0.000065 0.002975 0.000045 -0.000041 7 C 0.001171 0.543673 -0.054962 -0.052855 8 H 0.000011 -0.041346 0.001838 -0.001337 9 C -0.048824 0.004261 -0.000323 -0.000050 10 H -0.001982 -0.000111 0.000011 0.000001 11 C 0.392241 -0.069233 0.000257 0.000295 12 H -0.018844 -0.038709 0.000391 0.000548 13 H 0.473994 0.001598 -0.000002 -0.000010 14 C 0.001598 5.304459 0.401619 0.396448 15 H -0.000002 0.401619 0.450238 -0.017392 16 H -0.000010 0.396448 -0.017392 0.457999 Mulliken atomic charges: 1 1 C -0.472053 2 H 0.223384 3 H 0.227727 4 C -0.423919 5 H 0.234019 6 H 0.227891 7 C -0.334672 8 H 0.237430 9 C -0.239097 10 H 0.219706 11 C -0.418091 12 H 0.287078 13 H 0.198052 14 C -0.402872 15 H 0.221700 16 H 0.213717 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020942 4 C 0.037991 7 C -0.097242 9 C -0.019391 11 C 0.067039 14 C 0.032544 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= -0.9892 XXY= -3.3052 XXZ= -1.1144 XZZ= -3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1392 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5613 XXXZ= 11.7119 YYYX= 1.0944 YYYZ= 3.2081 ZZZX= 3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= -3.1586 ZZXY= 3.1124 N-N= 2.322807645328D+02 E-N=-1.002949387671D+03 KE= 2.313925921922D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023108484 -0.005724509 0.010275091 2 1 0.005781977 0.005956108 0.006422281 3 1 0.007503064 0.008446853 -0.002116873 4 6 -0.012086714 -0.000555065 -0.019201242 5 1 0.010549311 -0.005371072 0.002099174 6 1 -0.002668558 -0.002460026 0.008609073 7 6 0.047240366 0.020275043 -0.051813468 8 1 0.000522551 -0.003602322 0.002849150 9 6 -0.016303120 -0.041057846 -0.023639564 10 1 0.002952502 0.004657811 -0.000780528 11 6 -0.002914140 0.041073779 0.034582822 12 1 -0.038558770 0.022560021 0.013210494 13 1 -0.004784811 0.000810406 0.000482388 14 6 0.031103232 -0.045105300 0.031120095 15 1 -0.004887705 -0.002568983 -0.008056119 16 1 -0.000340701 0.002665103 -0.004042774 ------------------------------------------------------------------- Cartesian Forces: Max 0.051813468 RMS 0.019751863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066957175 RMS 0.018074991 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00538 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04737 0.05410 0.05676 0.07671 0.08669 Eigenvalues --- 0.08699 0.12376 0.12449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16361 0.21983 Eigenvalues --- 0.21992 0.22000 0.28205 0.28519 0.28519 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53844 0.53930 RFO step: Lambda=-1.02338058D-01 EMin= 2.36824126D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.16730389 RMS(Int)= 0.00610823 Iteration 2 RMS(Cart)= 0.01291832 RMS(Int)= 0.00078347 Iteration 3 RMS(Cart)= 0.00013280 RMS(Int)= 0.00078054 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00078054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01007 0.00000 0.01209 0.01209 2.03410 R2 2.02201 0.00803 0.00000 0.00964 0.00964 2.03165 R3 2.91018 0.00889 0.00000 0.01259 0.01207 2.92225 R4 2.91018 -0.00341 0.00000 -0.00591 -0.00688 2.90330 R5 2.02201 0.01144 0.00000 0.01373 0.01373 2.03574 R6 2.02201 0.00913 0.00000 0.01096 0.01096 2.03297 R7 2.91018 0.01943 0.00000 0.02868 0.02859 2.93877 R8 2.02201 0.00344 0.00000 0.00413 0.00413 2.02613 R9 3.27472 0.06696 0.00000 0.22415 0.22517 3.49989 R10 2.56096 -0.03824 0.00000 -0.03395 -0.03395 2.52701 R11 2.02201 0.00260 0.00000 0.00312 0.00312 2.02513 R12 2.56096 -0.05519 0.00000 -0.04916 -0.04938 2.51158 R13 2.02201 0.00770 0.00000 0.00977 0.01056 2.03257 R14 2.02201 0.00480 0.00000 0.00577 0.00577 2.02777 R15 2.02201 -0.00339 0.00000 -0.00407 -0.00407 2.01794 R16 2.02201 0.00210 0.00000 0.00252 0.00252 2.02453 A1 1.91063 -0.00357 0.00000 -0.01177 -0.01179 1.89885 A2 1.91063 0.01055 0.00000 0.02283 0.02334 1.93397 A3 1.91063 -0.01375 0.00000 -0.03852 -0.03712 1.87351 A4 1.91063 -0.00740 0.00000 -0.01332 -0.01261 1.89803 A5 1.91063 0.01546 0.00000 0.04469 0.04535 1.95598 A6 1.91063 -0.00129 0.00000 -0.00391 -0.00680 1.90384 A7 1.91063 0.00293 0.00000 0.01633 0.01750 1.92814 A8 1.91063 -0.02495 0.00000 -0.04965 -0.05017 1.86046 A9 1.91063 0.04417 0.00000 0.08015 0.07899 1.98962 A10 1.91063 0.00450 0.00000 -0.00352 -0.00376 1.90687 A11 1.91063 -0.02872 0.00000 -0.06248 -0.06246 1.84817 A12 1.91063 0.00208 0.00000 0.01918 0.01975 1.93038 A13 2.09440 -0.02260 0.00000 -0.04111 -0.04198 2.05242 A14 2.09440 0.03939 0.00000 0.06963 0.06875 2.16315 A15 2.09440 -0.01680 0.00000 -0.02852 -0.02941 2.06499 A16 2.09440 -0.00486 0.00000 -0.00870 -0.00776 2.08663 A17 2.09440 0.00191 0.00000 0.00045 -0.00236 2.09204 A18 2.09440 0.00295 0.00000 0.00825 0.00918 2.10357 A19 2.09440 -0.03150 0.00000 -0.06975 -0.07077 2.02362 A20 2.09440 0.01541 0.00000 0.03412 0.03438 2.12878 A21 2.09440 0.01610 0.00000 0.03563 0.03589 2.13029 A22 2.09440 0.00914 0.00000 0.01985 0.01983 2.11423 A23 2.09440 -0.00017 0.00000 -0.00036 -0.00037 2.09402 A24 2.09440 -0.00897 0.00000 -0.01949 -0.01950 2.07490 D1 -1.04720 0.00819 0.00000 0.04999 0.05003 -0.99717 D2 1.04720 0.00021 0.00000 0.02527 0.02550 1.07270 D3 3.14159 0.01452 0.00000 0.06744 0.06594 -3.07566 D4 1.04720 0.00575 0.00000 0.04139 0.04195 1.08915 D5 3.14159 -0.00223 0.00000 0.01668 0.01742 -3.12417 D6 -1.04720 0.01208 0.00000 0.05884 0.05786 -0.98934 D7 3.14159 0.01936 0.00000 0.08557 0.08555 -3.05604 D8 -1.04720 0.01138 0.00000 0.06086 0.06102 -0.98617 D9 1.04720 0.02569 0.00000 0.10302 0.10146 1.14866 D10 0.52360 0.00464 0.00000 0.03596 0.03598 0.55958 D11 -2.61799 0.01401 0.00000 0.08261 0.08242 -2.53558 D12 -1.57080 0.00796 0.00000 0.04660 0.04651 -1.52429 D13 1.57080 0.01734 0.00000 0.09326 0.09294 1.66374 D14 2.61799 0.00835 0.00000 0.03795 0.03811 2.65611 D15 -0.52360 0.01772 0.00000 0.08460 0.08455 -0.43905 D16 -2.61799 0.00932 0.00000 0.03696 0.03593 -2.58206 D17 0.52360 0.02533 0.00000 0.11661 0.11534 0.63894 D18 1.57080 -0.00373 0.00000 0.00615 0.00701 1.57780 D19 -1.57080 0.01227 0.00000 0.08579 0.08641 -1.48438 D20 -0.52360 0.00708 0.00000 0.03698 0.03751 -0.48609 D21 2.61799 0.02308 0.00000 0.11662 0.11692 2.73491 D22 0.00000 -0.00968 0.00000 -0.04722 -0.04737 -0.04737 D23 3.14159 -0.00764 0.00000 -0.03822 -0.03837 3.10322 D24 3.14159 0.00632 0.00000 0.03242 0.03257 -3.10903 D25 0.00000 0.00836 0.00000 0.04142 0.04157 0.04157 D26 0.00000 0.00220 0.00000 0.00705 0.00682 0.00682 D27 3.14159 -0.00536 0.00000 -0.02629 -0.02642 3.11517 D28 3.14159 0.01157 0.00000 0.05370 0.05371 -3.08788 D29 0.00000 0.00402 0.00000 0.02036 0.02048 0.02047 Item Value Threshold Converged? Maximum Force 0.066957 0.000450 NO RMS Force 0.018075 0.000300 NO Maximum Displacement 0.483778 0.001800 NO RMS Displacement 0.175838 0.001200 NO Predicted change in Energy=-5.183822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507609 0.299359 0.135033 2 1 0 -0.113453 0.776687 1.015619 3 1 0 -0.000012 0.691106 -0.727941 4 6 0 -0.283466 -1.229638 0.192004 5 1 0 0.764202 -1.452896 0.306254 6 1 0 -0.818407 -1.586701 1.054377 7 6 0 -0.742577 -1.984273 -1.087905 8 1 0 -1.114731 -2.982760 -0.969153 9 6 0 -2.016745 0.584651 0.096028 10 1 0 -2.390684 1.507428 0.492372 11 6 0 -2.851853 -0.333791 -0.378820 12 1 0 -2.401625 -1.252398 -0.711003 13 1 0 -3.913587 -0.179764 -0.399709 14 6 0 -0.619062 -1.496573 -2.326892 15 1 0 -0.225542 -0.518871 -2.498756 16 1 0 -0.925072 -2.086327 -3.167314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076397 0.000000 3 H 1.075102 1.749341 0.000000 4 C 1.546389 2.175450 2.148465 0.000000 5 H 2.171915 2.498903 2.500065 1.077267 0.000000 6 H 2.121087 2.466589 3.005799 1.075799 1.755631 7 C 2.601108 3.527536 2.799755 1.555128 2.120477 8 H 3.515698 4.367530 3.846826 2.261133 2.738162 9 C 1.536361 2.122510 2.181162 2.510999 3.453905 10 H 2.265633 2.448173 2.805505 3.467293 4.330296 11 C 2.482017 3.267485 3.050458 2.779388 3.846762 12 H 2.590565 3.511999 3.089537 2.302724 3.331286 13 H 3.480832 4.166410 4.022713 3.824936 4.899077 14 C 3.049406 4.073786 2.779534 2.555135 2.974690 15 H 2.772347 3.747248 2.156547 2.783655 3.117703 16 H 4.095274 5.133469 3.810566 3.525704 3.914147 6 7 8 9 10 6 H 0.000000 7 C 2.180180 0.000000 8 H 2.476179 1.072183 0.000000 9 C 2.658800 3.102350 3.830752 0.000000 10 H 3.515898 4.171991 4.891411 1.071651 0.000000 11 C 2.785452 2.770548 3.222285 1.329068 2.088478 12 H 2.394766 1.852063 2.171841 2.043081 3.010792 13 H 3.697834 3.712839 4.001831 2.104304 2.441651 14 C 3.388339 1.337235 2.073136 3.486482 4.484520 15 H 3.757193 2.098864 3.033330 3.340520 4.211956 16 H 4.252491 2.089895 2.381485 4.356062 5.334454 11 12 13 14 15 11 C 0.000000 12 H 1.075588 0.000000 13 H 1.073051 1.879754 0.000000 14 C 3.183144 2.418316 4.037563 0.000000 15 H 3.380221 2.910234 4.257073 1.067847 0.000000 16 H 3.815700 2.984813 4.497315 1.071335 1.842072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792105 1.026379 0.468271 2 1 0 1.448169 1.874334 0.372437 3 1 0 0.339454 1.047066 1.443219 4 6 0 -0.325359 1.072925 -0.599636 5 1 0 -0.881858 1.992122 -0.522892 6 1 0 0.162995 1.032750 -1.557362 7 6 0 -1.371615 -0.070355 -0.470479 8 1 0 -1.822658 -0.435028 -1.372228 9 6 0 1.640760 -0.236016 0.252517 10 1 0 2.668780 -0.239968 0.555164 11 6 0 1.111602 -1.293491 -0.354245 12 1 0 0.089087 -1.191045 -0.671825 13 1 0 1.680362 -2.183468 -0.543696 14 6 0 -1.802049 -0.560097 0.697030 15 1 0 -1.405274 -0.207554 1.623625 16 1 0 -2.551722 -1.325277 0.712813 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1674005 2.9509539 2.3894701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9054703877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.662157885 A.U. after 13 cycles Convg = 0.7549D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017459268 -0.006651403 0.001552906 2 1 0.007787442 -0.000828378 0.003719727 3 1 0.000932445 0.008316270 -0.003248647 4 6 -0.001667639 -0.003553778 -0.014609024 5 1 0.006037296 0.000054090 0.004975516 6 1 -0.000466561 -0.007374477 0.002298388 7 6 0.028251919 0.013974104 -0.022042206 8 1 -0.001314232 -0.002252226 0.004492136 9 6 -0.005579726 -0.016687426 -0.011566542 10 1 0.003657239 0.004909170 -0.002353563 11 6 0.005396606 0.015102532 0.017538198 12 1 -0.029501099 0.011571582 0.000306203 13 1 0.000007883 -0.002647876 -0.001471989 14 6 0.003683573 -0.018566224 0.028370641 15 1 -0.000998742 0.002658723 -0.004741799 16 1 0.001232865 0.001975318 -0.003219945 ------------------------------------------------------------------- Cartesian Forces: Max 0.029501099 RMS 0.010837469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033896892 RMS 0.006500749 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.19D-02 DEPred=-5.18D-02 R= 6.15D-01 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3382D+00 Trust test= 6.15D-01 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00277 0.00730 0.01231 0.01469 Eigenvalues --- 0.02679 0.02682 0.02683 0.02749 0.04066 Eigenvalues --- 0.04835 0.05352 0.05958 0.08009 0.08657 Eigenvalues --- 0.09351 0.12548 0.14369 0.15799 0.15976 Eigenvalues --- 0.15993 0.16000 0.16015 0.17974 0.21858 Eigenvalues --- 0.21970 0.26113 0.28191 0.28477 0.36073 Eigenvalues --- 0.36498 0.36972 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38646 Eigenvalues --- 0.50187 0.54977 RFO step: Lambda=-3.03617028D-02 EMin= 2.36757039D-03 Quartic linear search produced a step of 0.58775. Iteration 1 RMS(Cart)= 0.10294886 RMS(Int)= 0.03104595 Iteration 2 RMS(Cart)= 0.03099487 RMS(Int)= 0.00595966 Iteration 3 RMS(Cart)= 0.00777293 RMS(Int)= 0.00121834 Iteration 4 RMS(Cart)= 0.00002196 RMS(Int)= 0.00121826 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03410 0.00553 0.00711 0.01036 0.01747 2.05157 R2 2.03165 0.00608 0.00567 0.01459 0.02026 2.05191 R3 2.92225 0.00042 0.00710 -0.00696 -0.00045 2.92180 R4 2.90330 -0.00437 -0.00404 -0.01241 -0.01752 2.88578 R5 2.03574 0.00639 0.00807 0.01219 0.02026 2.05600 R6 2.03297 0.00452 0.00644 0.00754 0.01399 2.04695 R7 2.93877 -0.01360 0.01680 -0.09004 -0.07332 2.86544 R8 2.02613 0.00305 0.00242 0.00795 0.01037 2.03651 R9 3.49989 0.03390 0.13234 0.32670 0.46015 3.96004 R10 2.52701 -0.02363 -0.01995 -0.03333 -0.05328 2.47373 R11 2.02513 0.00208 0.00183 0.00515 0.00699 2.03211 R12 2.51158 -0.01467 -0.02902 0.00449 -0.02489 2.48669 R13 2.03257 0.00395 0.00621 0.00407 0.01104 2.04360 R14 2.02777 -0.00036 0.00339 -0.00640 -0.00301 2.02476 R15 2.01794 0.00283 -0.00239 0.01428 0.01188 2.02982 R16 2.02453 0.00109 0.00148 0.00191 0.00339 2.02792 A1 1.89885 -0.00091 -0.00693 -0.02410 -0.03066 1.86819 A2 1.93397 -0.00600 0.01372 -0.08080 -0.06638 1.86759 A3 1.87351 0.00193 -0.02182 0.04905 0.02971 1.90322 A4 1.89803 0.00338 -0.00741 0.05498 0.04846 1.94648 A5 1.95598 -0.00466 0.02665 -0.06569 -0.04032 1.91566 A6 1.90384 0.00601 -0.00399 0.06316 0.05555 1.95939 A7 1.92814 -0.00063 0.01029 -0.01189 -0.00095 1.92719 A8 1.86046 0.00265 -0.02949 0.06673 0.03710 1.89756 A9 1.98962 0.00133 0.04642 -0.04835 -0.00322 1.98640 A10 1.90687 -0.00181 -0.00221 -0.03083 -0.03305 1.87383 A11 1.84817 0.00153 -0.03671 0.06972 0.03333 1.88150 A12 1.93038 -0.00332 0.01161 -0.04854 -0.03646 1.89393 A13 2.05242 -0.00803 -0.02467 -0.02243 -0.04889 2.00353 A14 2.16315 0.00768 0.04041 -0.01365 0.02480 2.18795 A15 2.06499 0.00015 -0.01728 0.03217 0.01269 2.07767 A16 2.08663 -0.00754 -0.00456 -0.05242 -0.05577 2.03086 A17 2.09204 0.00635 -0.00139 0.05011 0.04575 2.13778 A18 2.10357 0.00119 0.00540 0.00327 0.00987 2.11344 A19 2.02362 0.00005 -0.04159 0.06575 0.01998 2.04360 A20 2.12878 0.00309 0.02021 -0.00545 0.01220 2.14098 A21 2.13029 -0.00298 0.02109 -0.05540 -0.03689 2.09340 A22 2.11423 0.00343 0.01166 0.01066 0.02224 2.13647 A23 2.09402 0.00211 -0.00022 0.01717 0.01688 2.11090 A24 2.07490 -0.00555 -0.01146 -0.02796 -0.03949 2.03541 D1 -0.99717 0.00397 0.02940 0.07828 0.10725 -0.88992 D2 1.07270 0.00302 0.01499 0.07412 0.08887 1.16156 D3 -3.07566 0.00156 0.03875 0.02979 0.06705 -3.00860 D4 1.08915 0.00135 0.02466 0.03432 0.05852 1.14767 D5 -3.12417 0.00040 0.01024 0.03016 0.04014 -3.08403 D6 -0.98934 -0.00107 0.03401 -0.01417 0.01832 -0.97101 D7 -3.05604 0.00148 0.05028 0.02745 0.07868 -2.97736 D8 -0.98617 0.00053 0.03587 0.02329 0.06030 -0.92587 D9 1.14866 -0.00093 0.05963 -0.02105 0.03849 1.18715 D10 0.55958 0.00122 0.02115 0.03409 0.05490 0.61448 D11 -2.53558 0.00131 0.04844 0.01036 0.05827 -2.47731 D12 -1.52429 0.00383 0.02733 0.07080 0.09739 -1.42690 D13 1.66374 0.00392 0.05463 0.04706 0.10076 1.76450 D14 2.65611 -0.00147 0.02240 0.00128 0.02489 2.68100 D15 -0.43905 -0.00139 0.04969 -0.02246 0.02826 -0.41079 D16 -2.58206 0.00076 0.02112 0.04527 0.06666 -2.51540 D17 0.63894 0.00375 0.06779 0.10269 0.16919 0.80813 D18 1.57780 -0.00033 0.00412 0.04091 0.04607 1.62388 D19 -1.48438 0.00266 0.05079 0.09832 0.14861 -1.33578 D20 -0.48609 0.00268 0.02205 0.06268 0.08574 -0.40035 D21 2.73491 0.00566 0.06872 0.12010 0.18827 2.92318 D22 -0.04737 -0.00309 -0.02784 -0.06237 -0.09119 -0.13856 D23 3.10322 -0.00219 -0.02255 -0.04495 -0.06848 3.03474 D24 -3.10903 0.00026 0.01914 -0.00224 0.01788 -3.09115 D25 0.04157 0.00116 0.02443 0.01518 0.04059 0.08216 D26 0.00682 -0.00518 0.00401 -0.14172 -0.13762 -0.13081 D27 3.11517 0.00013 -0.01553 0.02108 0.00536 3.12053 D28 -3.08788 -0.00486 0.03157 -0.16420 -0.13240 3.06290 D29 0.02047 0.00044 0.01204 -0.00141 0.01058 0.03105 Item Value Threshold Converged? Maximum Force 0.033897 0.000450 NO RMS Force 0.006501 0.000300 NO Maximum Displacement 0.403704 0.001800 NO RMS Displacement 0.128993 0.001200 NO Predicted change in Energy=-1.110109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568839 0.284337 0.105686 2 1 0 -0.099987 0.713937 0.985594 3 1 0 -0.116158 0.758804 -0.759744 4 6 0 -0.280508 -1.234394 0.135633 5 1 0 0.782670 -1.416185 0.278176 6 1 0 -0.799128 -1.670153 0.980895 7 6 0 -0.711111 -1.964197 -1.121831 8 1 0 -1.094872 -2.957916 -0.958651 9 6 0 -2.064654 0.590041 0.138600 10 1 0 -2.348539 1.541646 0.551190 11 6 0 -2.971973 -0.276213 -0.258844 12 1 0 -2.615256 -1.180796 -0.732096 13 1 0 -4.023042 -0.071957 -0.219438 14 6 0 -0.473911 -1.567770 -2.346645 15 1 0 -0.049096 -0.606491 -2.568555 16 1 0 -0.725820 -2.187452 -3.185777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085642 0.000000 3 H 1.085822 1.745990 0.000000 4 C 1.546148 2.133311 2.191244 0.000000 5 H 2.179014 2.411834 2.572110 1.087987 0.000000 6 H 2.153846 2.484493 3.065307 1.083200 1.749399 7 C 2.565724 3.462241 2.810660 1.516327 2.119368 8 H 3.452785 4.272281 3.848565 2.197993 2.726140 9 C 1.527089 2.143051 2.152241 2.551813 3.485926 10 H 2.224102 2.435117 2.704610 3.486522 4.315990 11 C 2.494424 3.282884 3.078611 2.884044 3.960464 12 H 2.652605 3.587067 3.163591 2.491360 3.552740 13 H 3.487717 4.178527 4.030613 3.934958 5.014922 14 C 3.074611 4.055838 2.838871 2.512020 2.914045 15 H 2.866229 3.791846 2.267229 2.785757 3.074300 16 H 4.119236 5.119576 3.864939 3.484018 3.856082 6 7 8 9 10 6 H 0.000000 7 C 2.125010 0.000000 8 H 2.346835 1.077672 0.000000 9 C 2.723875 3.153552 3.838285 0.000000 10 H 3.591792 4.215578 4.908905 1.075348 0.000000 11 C 2.863788 2.950514 3.347352 1.315897 2.085530 12 H 2.544039 2.095562 2.349692 2.048692 3.021531 13 H 3.793238 3.919664 4.177245 2.098026 2.449804 14 C 3.344962 1.309040 2.060249 3.655551 4.645443 15 H 3.780545 2.091563 3.035562 3.580901 4.431110 16 H 4.199301 2.076037 2.385352 4.534140 5.523071 11 12 13 14 15 11 C 0.000000 12 H 1.081427 0.000000 13 H 1.071456 1.863921 0.000000 14 C 3.502477 2.709590 4.399864 0.000000 15 H 3.739928 3.207426 4.647185 1.074136 0.000000 16 H 4.155115 3.256359 4.913874 1.073130 1.827117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688656 1.051180 0.424325 2 1 0 1.205011 1.994858 0.277804 3 1 0 0.279794 1.065023 1.430133 4 6 0 -0.429043 0.977068 -0.641427 5 1 0 -1.027881 1.885312 -0.627259 6 1 0 0.028456 0.906781 -1.620751 7 6 0 -1.367989 -0.200130 -0.463014 8 1 0 -1.718667 -0.641733 -1.381377 9 6 0 1.692260 -0.092027 0.290697 10 1 0 2.684886 0.098693 0.657701 11 6 0 1.390493 -1.233000 -0.291287 12 1 0 0.356466 -1.386093 -0.568481 13 1 0 2.097851 -2.029930 -0.403382 14 6 0 -1.912099 -0.570444 0.668532 15 1 0 -1.636421 -0.133321 1.610176 16 1 0 -2.643158 -1.355469 0.698479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4005345 2.7004281 2.2525497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0050897112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677244948 A.U. after 13 cycles Convg = 0.3842D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002178043 0.000104808 0.006023295 2 1 -0.001066037 0.003142293 -0.000749202 3 1 0.001227931 -0.001530347 0.000702867 4 6 -0.003900657 0.001823104 -0.004451406 5 1 -0.000984999 0.002259173 0.000425385 6 1 0.000705861 0.002291842 0.001419027 7 6 0.020082320 -0.015137900 0.004716925 8 1 -0.003502800 0.001387703 -0.001072888 9 6 0.004021763 -0.003165680 0.005216917 10 1 0.000224320 0.000570508 -0.000815711 11 6 0.005028746 0.000871203 -0.007887283 12 1 -0.017424310 0.005601904 0.007907195 13 1 -0.000845268 -0.001357861 0.000066092 14 6 -0.001791165 0.002943015 -0.009340675 15 1 0.000234857 -0.000878520 -0.000853913 16 1 0.000167479 0.001074757 -0.001306624 ------------------------------------------------------------------- Cartesian Forces: Max 0.020082320 RMS 0.005450007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014378634 RMS 0.003018173 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.51D-02 DEPred=-1.11D-02 R= 1.36D+00 SS= 1.41D+00 RLast= 6.88D-01 DXNew= 8.4853D-01 2.0638D+00 Trust test= 1.36D+00 RLast= 6.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00274 0.00668 0.01299 0.01576 Eigenvalues --- 0.02682 0.02687 0.02697 0.03076 0.03836 Eigenvalues --- 0.04483 0.04751 0.05320 0.05886 0.09188 Eigenvalues --- 0.09592 0.12946 0.15088 0.15729 0.15937 Eigenvalues --- 0.15999 0.16017 0.16105 0.17924 0.21799 Eigenvalues --- 0.22037 0.24988 0.28223 0.28514 0.35274 Eigenvalues --- 0.36996 0.37084 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.39594 Eigenvalues --- 0.51683 0.56975 RFO step: Lambda=-8.41857518D-03 EMin= 2.40132167D-03 Quartic linear search produced a step of 0.18675. Iteration 1 RMS(Cart)= 0.05132211 RMS(Int)= 0.01987917 Iteration 2 RMS(Cart)= 0.02473697 RMS(Int)= 0.00105681 Iteration 3 RMS(Cart)= 0.00022547 RMS(Int)= 0.00104535 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00104535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05157 0.00018 0.00326 0.00544 0.00870 2.06027 R2 2.05191 -0.00072 0.00378 0.00304 0.00683 2.05873 R3 2.92180 -0.00165 -0.00008 -0.00315 -0.00375 2.91805 R4 2.88578 -0.00452 -0.00327 -0.01793 -0.02215 2.86363 R5 2.05600 -0.00128 0.00378 0.00172 0.00550 2.06150 R6 2.04695 -0.00015 0.00261 0.00359 0.00620 2.05315 R7 2.86544 0.00621 -0.01369 0.01241 -0.00142 2.86402 R8 2.03651 -0.00019 0.00194 0.00201 0.00394 2.04045 R9 3.96004 0.01438 0.08593 0.28442 0.37134 4.33138 R10 2.47373 0.01146 -0.00995 0.00941 -0.00054 2.47319 R11 2.03211 0.00013 0.00130 0.00219 0.00350 2.03561 R12 2.48669 0.00107 -0.00465 -0.00764 -0.01265 2.47403 R13 2.04360 -0.00392 0.00206 -0.01100 -0.00833 2.03527 R14 2.02476 0.00057 -0.00056 0.00170 0.00114 2.02590 R15 2.02982 -0.00052 0.00222 0.00051 0.00273 2.03255 R16 2.02792 0.00036 0.00063 0.00208 0.00271 2.03063 A1 1.86819 -0.00083 -0.00573 -0.01683 -0.02273 1.84546 A2 1.86759 0.00446 -0.01240 0.03354 0.02145 1.88905 A3 1.90322 -0.00177 0.00555 -0.00883 -0.00283 1.90039 A4 1.94648 -0.00286 0.00905 -0.02916 -0.01903 1.92745 A5 1.91566 0.00203 -0.00753 -0.00321 -0.01036 1.90530 A6 1.95939 -0.00099 0.01037 0.02368 0.03097 1.99036 A7 1.92719 -0.00261 -0.00018 -0.02757 -0.02779 1.89939 A8 1.89756 -0.00325 0.00693 -0.02067 -0.01404 1.88352 A9 1.98640 0.00476 -0.00060 0.03898 0.03731 2.02371 A10 1.87383 0.00089 -0.00617 -0.00839 -0.01514 1.85869 A11 1.88150 -0.00048 0.00622 0.00048 0.00762 1.88913 A12 1.89393 0.00059 -0.00681 0.01555 0.00878 1.90271 A13 2.00353 0.00051 -0.00913 -0.00047 -0.01273 1.99081 A14 2.18795 0.00194 0.00463 0.02652 0.02803 2.21597 A15 2.07767 -0.00202 0.00237 -0.00126 -0.00201 2.07566 A16 2.03086 -0.00091 -0.01041 -0.02330 -0.03319 1.99768 A17 2.13778 0.00159 0.00854 0.03289 0.03819 2.17597 A18 2.11344 -0.00063 0.00184 -0.00645 -0.00409 2.10935 A19 2.04360 0.00393 0.00373 0.03781 0.03834 2.08194 A20 2.14098 -0.00034 0.00228 0.00199 0.00261 2.14359 A21 2.09340 -0.00312 -0.00689 -0.02721 -0.03575 2.05764 A22 2.13647 0.00027 0.00415 0.00779 0.01193 2.14840 A23 2.11090 0.00151 0.00315 0.01397 0.01711 2.12801 A24 2.03541 -0.00178 -0.00737 -0.02165 -0.02903 2.00637 D1 -0.88992 0.00105 0.02003 0.01471 0.03436 -0.85556 D2 1.16156 -0.00131 0.01660 -0.02368 -0.00679 1.15477 D3 -3.00860 0.00025 0.01252 0.00710 0.01930 -2.98930 D4 1.14767 0.00116 0.01093 -0.00134 0.00928 1.15695 D5 -3.08403 -0.00120 0.00750 -0.03973 -0.03188 -3.11591 D6 -0.97101 0.00036 0.00342 -0.00895 -0.00579 -0.97680 D7 -2.97736 0.00093 0.01469 -0.00989 0.00405 -2.97330 D8 -0.92587 -0.00143 0.01126 -0.04828 -0.03710 -0.96297 D9 1.18715 0.00013 0.00719 -0.01750 -0.01101 1.17614 D10 0.61448 -0.00012 0.01025 0.06303 0.07319 0.68768 D11 -2.47731 -0.00118 0.01088 -0.00810 0.00303 -2.47427 D12 -1.42690 0.00075 0.01819 0.09027 0.10774 -1.31916 D13 1.76450 -0.00031 0.01882 0.01914 0.03758 1.80207 D14 2.68100 0.00367 0.00465 0.11348 0.11812 2.79912 D15 -0.41079 0.00261 0.00528 0.04236 0.04796 -0.36283 D16 -2.51540 0.00164 0.01245 0.05767 0.07029 -2.44511 D17 0.80813 -0.00091 0.03160 -0.10105 -0.06930 0.73883 D18 1.62388 0.00215 0.00860 0.06662 0.07503 1.69890 D19 -1.33578 -0.00040 0.02775 -0.09210 -0.06457 -1.40034 D20 -0.40035 0.00105 0.01601 0.06814 0.08420 -0.31615 D21 2.92318 -0.00150 0.03516 -0.09058 -0.05539 2.86779 D22 -0.13856 0.00192 -0.01703 0.09345 0.07646 -0.06210 D23 3.03474 0.00174 -0.01279 0.08948 0.07673 3.11147 D24 -3.09115 -0.00099 0.00334 -0.07167 -0.06837 3.12367 D25 0.08216 -0.00117 0.00758 -0.07564 -0.06810 0.01406 D26 -0.13081 0.00470 -0.02570 0.14693 0.12142 -0.00939 D27 3.12053 -0.00012 0.00100 0.01649 0.01780 3.13834 D28 3.06290 0.00359 -0.02473 0.07290 0.04772 3.11062 D29 0.03105 -0.00122 0.00198 -0.05754 -0.05589 -0.02484 Item Value Threshold Converged? Maximum Force 0.014379 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.219220 0.001800 NO RMS Displacement 0.061338 0.001200 NO Predicted change in Energy=-5.309463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585697 0.265824 0.138935 2 1 0 -0.132729 0.702735 1.029198 3 1 0 -0.114395 0.764337 -0.707367 4 6 0 -0.262325 -1.244024 0.123666 5 1 0 0.806339 -1.376956 0.297858 6 1 0 -0.771712 -1.703498 0.966189 7 6 0 -0.632678 -1.988803 -1.143265 8 1 0 -1.045707 -2.971548 -0.971512 9 6 0 -2.068215 0.579642 0.138599 10 1 0 -2.314107 1.572016 0.477848 11 6 0 -3.004377 -0.246760 -0.254678 12 1 0 -2.727671 -1.222865 -0.616090 13 1 0 -4.046175 0.005702 -0.239511 14 6 0 -0.460652 -1.580824 -2.374847 15 1 0 -0.070032 -0.609819 -2.622717 16 1 0 -0.730092 -2.189919 -3.218112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090247 0.000000 3 H 1.089435 1.737754 0.000000 4 C 1.544164 2.150966 2.178535 0.000000 5 H 2.159108 2.396210 2.538379 1.090897 0.000000 6 H 2.144103 2.490426 3.053369 1.086479 1.744574 7 C 2.594144 3.494842 2.835208 1.515576 2.126490 8 H 3.453300 4.282140 3.859269 2.190307 2.753924 9 C 1.515368 2.134109 2.137096 2.566558 3.480905 10 H 2.192807 2.412063 2.625987 3.502191 4.297211 11 C 2.503535 3.285763 3.095034 2.942198 4.013003 12 H 2.715568 3.626104 3.284283 2.574028 3.653529 13 H 3.490816 4.172593 4.031539 4.001404 5.074190 14 C 3.121674 4.112140 2.898304 2.528900 2.964824 15 H 2.942683 3.881136 2.357720 2.825210 3.144247 16 H 4.161885 5.173387 3.925628 3.504427 3.922190 6 7 8 9 10 6 H 0.000000 7 C 2.133196 0.000000 8 H 2.331890 1.079759 0.000000 9 C 2.752918 3.209494 3.858604 0.000000 10 H 3.653280 4.258479 4.934923 1.077200 0.000000 11 C 2.932132 3.073964 3.431430 1.309201 2.078705 12 H 2.561326 2.292067 2.452187 2.062395 3.029703 13 H 3.885510 4.055463 4.289831 2.093968 2.442950 14 C 3.357727 1.308753 2.060522 3.683651 4.638272 15 H 3.816901 2.099273 3.042397 3.610044 4.405653 16 H 4.212685 2.086847 2.399535 4.552862 5.506485 11 12 13 14 15 11 C 0.000000 12 H 1.077017 0.000000 13 H 1.072059 1.841098 0.000000 14 C 3.570067 2.891494 4.464605 0.000000 15 H 3.788113 3.386063 4.676350 1.075580 0.000000 16 H 4.210722 3.419946 4.968825 1.074565 1.812978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695807 1.046570 0.419193 2 1 0 1.217721 1.995974 0.297218 3 1 0 0.300318 1.055085 1.434271 4 6 0 -0.456101 0.993006 -0.607784 5 1 0 -1.022347 1.923675 -0.550540 6 1 0 -0.017086 0.959616 -1.601055 7 6 0 -1.425609 -0.162144 -0.457271 8 1 0 -1.740277 -0.597746 -1.393816 9 6 0 1.696022 -0.083807 0.284438 10 1 0 2.650649 0.108079 0.745118 11 6 0 1.455492 -1.223987 -0.312338 12 1 0 0.482616 -1.400127 -0.739485 13 1 0 2.187267 -2.003280 -0.393058 14 6 0 -1.928061 -0.627698 0.657913 15 1 0 -1.650367 -0.254950 1.627871 16 1 0 -2.633788 -1.437962 0.668572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3658684 2.6241759 2.1854889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6164377084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682494652 A.U. after 11 cycles Convg = 0.5927D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003479470 0.001489562 -0.000273241 2 1 -0.002021130 -0.001662600 -0.001659049 3 1 -0.000717350 -0.001529824 0.000968177 4 6 0.003048103 0.001369942 0.003874319 5 1 -0.002346329 0.000773443 -0.000515948 6 1 0.000612109 0.000668521 -0.001678060 7 6 0.001375336 -0.009410505 0.006726236 8 1 0.001609513 0.000898632 -0.001937212 9 6 0.007030015 0.008309887 0.001890833 10 1 -0.001764523 -0.000811738 -0.000580992 11 6 -0.003017062 -0.009788204 -0.000463470 12 1 -0.008949137 0.004849955 0.001713352 13 1 -0.000280039 0.000715738 -0.000447764 14 6 0.001276473 0.005872068 -0.011014669 15 1 0.000598639 -0.000809314 0.001894322 16 1 0.000065912 -0.000935563 0.001503165 ------------------------------------------------------------------- Cartesian Forces: Max 0.011014669 RMS 0.003847669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008709740 RMS 0.002142131 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.25D-03 DEPred=-5.31D-03 R= 9.89D-01 SS= 1.41D+00 RLast= 5.12D-01 DXNew= 1.4270D+00 1.5346D+00 Trust test= 9.89D-01 RLast= 5.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00268 0.00665 0.01297 0.02085 Eigenvalues --- 0.02328 0.02683 0.02686 0.02771 0.03459 Eigenvalues --- 0.04143 0.04875 0.05271 0.05711 0.09523 Eigenvalues --- 0.09975 0.13127 0.15211 0.15985 0.15997 Eigenvalues --- 0.16016 0.16090 0.16226 0.18219 0.21937 Eigenvalues --- 0.21999 0.25413 0.28296 0.28500 0.35815 Eigenvalues --- 0.36961 0.37086 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37312 0.39390 Eigenvalues --- 0.51178 0.56158 RFO step: Lambda=-3.52780736D-03 EMin= 2.39322690D-03 Quartic linear search produced a step of 0.34494. Iteration 1 RMS(Cart)= 0.10130935 RMS(Int)= 0.01233376 Iteration 2 RMS(Cart)= 0.01430280 RMS(Int)= 0.00150705 Iteration 3 RMS(Cart)= 0.00008354 RMS(Int)= 0.00150596 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00150596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 -0.00286 0.00300 -0.01032 -0.00732 2.05295 R2 2.05873 -0.00176 0.00236 -0.00576 -0.00340 2.05533 R3 2.91805 -0.00096 -0.00129 -0.01007 -0.01241 2.90563 R4 2.86363 0.00045 -0.00764 -0.00379 -0.01365 2.84998 R5 2.06150 -0.00248 0.00190 -0.00976 -0.00786 2.05364 R6 2.05315 -0.00187 0.00214 -0.00737 -0.00523 2.04792 R7 2.86402 0.00234 -0.00049 -0.00734 -0.00830 2.85572 R8 2.04045 -0.00174 0.00136 -0.00550 -0.00414 2.03631 R9 4.33138 0.00733 0.12809 0.18022 0.31068 4.64206 R10 2.47319 0.00871 -0.00019 0.02573 0.02554 2.49873 R11 2.03561 -0.00053 0.00121 -0.00145 -0.00024 2.03537 R12 2.47403 0.00844 -0.00436 0.03072 0.02533 2.49936 R13 2.03527 -0.00276 -0.00287 -0.01203 -0.01377 2.02150 R14 2.02590 0.00043 0.00039 -0.00051 -0.00012 2.02578 R15 2.03255 -0.00095 0.00094 -0.00016 0.00078 2.03333 R16 2.03063 -0.00067 0.00094 -0.00227 -0.00133 2.02930 A1 1.84546 0.00055 -0.00784 0.01040 0.00182 1.84728 A2 1.88905 0.00044 0.00740 -0.00625 0.00226 1.89131 A3 1.90039 -0.00071 -0.00098 0.00814 0.00950 1.90989 A4 1.92745 -0.00098 -0.00656 -0.00135 -0.00562 1.92184 A5 1.90530 0.00076 -0.00357 -0.01174 -0.01398 1.89132 A6 1.99036 -0.00002 0.01068 0.00180 0.00606 1.99642 A7 1.89939 0.00014 -0.00959 -0.01357 -0.02250 1.87689 A8 1.88352 0.00095 -0.00484 0.02644 0.02201 1.90553 A9 2.02371 -0.00230 0.01287 -0.03691 -0.02594 1.99777 A10 1.85869 -0.00008 -0.00522 0.00184 -0.00376 1.85492 A11 1.88913 0.00074 0.00263 0.02623 0.02996 1.91908 A12 1.90271 0.00070 0.00303 -0.00144 0.00150 1.90420 A13 1.99081 0.00377 -0.00439 0.03015 0.02476 2.01556 A14 2.21597 -0.00418 0.00967 -0.03926 -0.03060 2.18538 A15 2.07566 0.00039 -0.00069 0.00805 0.00635 2.08201 A16 1.99768 0.00200 -0.01145 0.01042 0.00170 1.99938 A17 2.17597 -0.00003 0.01317 0.00420 0.01119 2.18716 A18 2.10935 -0.00196 -0.00141 -0.01413 -0.01284 2.09651 A19 2.08194 0.00252 0.01322 0.04547 0.05550 2.13744 A20 2.14359 -0.00169 0.00090 -0.02020 -0.01856 2.12503 A21 2.05764 -0.00084 -0.01233 -0.02554 -0.03714 2.02050 A22 2.14840 -0.00124 0.00412 -0.01126 -0.00741 2.14100 A23 2.12801 -0.00098 0.00590 -0.00264 0.00299 2.13100 A24 2.00637 0.00224 -0.01002 0.01503 0.00475 2.01112 D1 -0.85556 -0.00047 0.01185 0.03031 0.04165 -0.81391 D2 1.15477 0.00001 -0.00234 0.03944 0.03686 1.19163 D3 -2.98930 0.00008 0.00666 0.03265 0.03771 -2.95160 D4 1.15695 -0.00009 0.00320 0.03848 0.04206 1.19901 D5 -3.11591 0.00039 -0.01100 0.04760 0.03728 -3.07863 D6 -0.97680 0.00046 -0.00200 0.04081 0.03812 -0.93867 D7 -2.97330 0.00013 0.00140 0.02325 0.02373 -2.94957 D8 -0.96297 0.00061 -0.01280 0.03237 0.01895 -0.94403 D9 1.17614 0.00069 -0.00380 0.02558 0.01979 1.19593 D10 0.68768 0.00048 0.02525 0.11198 0.13738 0.82506 D11 -2.47427 0.00099 0.00105 0.13971 0.14073 -2.33355 D12 -1.31916 -0.00020 0.03716 0.10153 0.13769 -1.18147 D13 1.80207 0.00031 0.01296 0.12926 0.14104 1.94311 D14 2.79912 0.00051 0.04075 0.11108 0.15145 2.95057 D15 -0.36283 0.00102 0.01654 0.13880 0.15479 -0.20803 D16 -2.44511 -0.00075 0.02425 -0.03532 -0.01082 -2.45593 D17 0.73883 -0.00011 -0.02391 -0.00577 -0.02941 0.70942 D18 1.69890 0.00010 0.02588 -0.01224 0.01374 1.71265 D19 -1.40034 0.00074 -0.02227 0.01731 -0.00485 -1.40519 D20 -0.31615 -0.00057 0.02905 -0.02778 0.00089 -0.31526 D21 2.86779 0.00007 -0.01911 0.00177 -0.01770 2.85009 D22 -0.06210 0.00041 0.02638 0.01503 0.04143 -0.02067 D23 3.11147 -0.00064 0.02647 -0.03013 -0.00363 3.10784 D24 3.12367 0.00101 -0.02358 0.04545 0.02184 -3.13767 D25 0.01406 -0.00004 -0.02349 0.00030 -0.02322 -0.00916 D26 -0.00939 -0.00090 0.04188 -0.04544 -0.00391 -0.01330 D27 3.13834 0.00026 0.00614 0.00693 0.01336 -3.13149 D28 3.11062 -0.00032 0.01646 -0.01575 -0.00021 3.11041 D29 -0.02484 0.00085 -0.01928 0.03662 0.01706 -0.00778 Item Value Threshold Converged? Maximum Force 0.008710 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.482943 0.001800 NO RMS Displacement 0.106106 0.001200 NO Predicted change in Energy=-2.070005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584440 0.239161 0.109284 2 1 0 -0.126678 0.689273 0.985673 3 1 0 -0.108383 0.708678 -0.748547 4 6 0 -0.279948 -1.267913 0.123777 5 1 0 0.778286 -1.386125 0.340952 6 1 0 -0.812436 -1.730818 0.946340 7 6 0 -0.627032 -1.988854 -1.158194 8 1 0 -1.056720 -2.969566 -1.036852 9 6 0 -2.053923 0.577306 0.081314 10 1 0 -2.277617 1.616122 0.257110 11 6 0 -3.031792 -0.281668 -0.153676 12 1 0 -2.850660 -1.315463 -0.360528 13 1 0 -4.059308 0.023548 -0.168921 14 6 0 -0.419818 -1.519646 -2.376924 15 1 0 0.008957 -0.550078 -2.560906 16 1 0 -0.658713 -2.088714 -3.255711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086372 0.000000 3 H 1.087635 1.734425 0.000000 4 C 1.537595 2.144047 2.167325 0.000000 5 H 2.133599 2.354125 2.522180 1.086737 0.000000 6 H 2.152548 2.515682 3.052781 1.083713 1.736578 7 C 2.563662 3.466826 2.777316 1.511182 2.141410 8 H 3.439855 4.282837 3.809454 2.201376 2.787988 9 C 1.508146 2.131824 2.119210 2.560005 3.455992 10 H 2.187401 2.452833 2.557416 3.510857 4.284747 11 C 2.515938 3.268108 3.143402 2.936377 3.997647 12 H 2.788070 3.640234 3.430421 2.616367 3.696798 13 H 3.492649 4.152331 4.051565 4.004636 5.064530 14 C 3.049874 4.033896 2.777415 2.517228 2.973235 15 H 2.846916 3.759337 2.209724 2.793972 3.116348 16 H 4.092396 5.098001 3.796595 3.498302 3.936315 6 7 8 9 10 6 H 0.000000 7 C 2.128384 0.000000 8 H 2.351004 1.077568 0.000000 9 C 2.759891 3.187095 3.850326 0.000000 10 H 3.718037 4.209913 4.918685 1.077071 0.000000 11 C 2.869776 3.115511 3.450464 1.322606 2.083059 12 H 2.456579 2.456471 2.532132 2.100616 3.050254 13 H 3.855358 4.099871 4.327536 2.095432 2.427389 14 C 3.353032 1.322269 2.074537 3.620834 4.496954 15 H 3.790726 2.107643 3.051611 3.536636 4.226353 16 H 4.220065 2.100132 2.420257 4.493329 5.355985 11 12 13 14 15 11 C 0.000000 12 H 1.069733 0.000000 13 H 1.071997 1.813972 0.000000 14 C 3.646619 3.164892 4.527982 0.000000 15 H 3.887538 3.688480 4.754095 1.075992 0.000000 16 H 4.303433 3.712766 5.055094 1.073860 1.815471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618615 1.064282 0.391675 2 1 0 1.107454 2.025721 0.261759 3 1 0 0.172952 1.089425 1.383493 4 6 0 -0.478158 0.930074 -0.677565 5 1 0 -1.039650 1.860443 -0.689312 6 1 0 -0.015147 0.842342 -1.653454 7 6 0 -1.416433 -0.235983 -0.468704 8 1 0 -1.710371 -0.760479 -1.362940 9 6 0 1.653388 -0.032507 0.363382 10 1 0 2.517566 0.151422 0.979377 11 6 0 1.556056 -1.157910 -0.324572 12 1 0 0.702579 -1.391492 -0.925693 13 1 0 2.324388 -1.904919 -0.295913 14 6 0 -1.903188 -0.623428 0.698065 15 1 0 -1.649415 -0.137021 1.623683 16 1 0 -2.592031 -1.442609 0.785320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3621028 2.5938218 2.2244933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6359943796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684239674 A.U. after 13 cycles Convg = 0.2267D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001536369 0.001632223 -0.000640761 2 1 -0.001700877 0.000548860 0.000886035 3 1 0.000712119 -0.000956829 0.001057046 4 6 0.001968391 0.001493096 0.003962422 5 1 0.000530386 -0.002799861 -0.002159525 6 1 -0.000689644 0.001434748 0.000610082 7 6 0.004286509 0.000244506 -0.012489369 8 1 0.001347779 0.000365053 -0.001364009 9 6 -0.007641817 -0.005988425 -0.001467191 10 1 -0.001823940 -0.000950593 -0.000317477 11 6 0.003426164 0.008443932 0.003124795 12 1 -0.000189712 0.000209018 0.000756929 13 1 -0.000863740 0.001694035 0.000476808 14 6 0.001419090 -0.003023749 0.004958300 15 1 -0.001127454 -0.001493580 0.001268239 16 1 -0.001189624 -0.000852435 0.001337675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012489369 RMS 0.003130836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011257248 RMS 0.002520514 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.75D-03 DEPred=-2.07D-03 R= 8.43D-01 SS= 1.41D+00 RLast= 4.98D-01 DXNew= 2.4000D+00 1.4937D+00 Trust test= 8.43D-01 RLast= 4.98D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00269 0.00971 0.01187 0.01424 Eigenvalues --- 0.02408 0.02684 0.02701 0.02830 0.03472 Eigenvalues --- 0.04323 0.04985 0.05295 0.05763 0.09570 Eigenvalues --- 0.09764 0.13179 0.15572 0.15620 0.15987 Eigenvalues --- 0.15999 0.16030 0.16215 0.18179 0.21960 Eigenvalues --- 0.22114 0.25581 0.28385 0.28717 0.36473 Eigenvalues --- 0.37000 0.37190 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37356 0.40338 Eigenvalues --- 0.55929 0.66517 RFO step: Lambda=-2.74805508D-03 EMin= 2.23652076D-03 Quartic linear search produced a step of -0.08600. Iteration 1 RMS(Cart)= 0.07317647 RMS(Int)= 0.01314480 Iteration 2 RMS(Cart)= 0.01800052 RMS(Int)= 0.00017060 Iteration 3 RMS(Cart)= 0.00010871 RMS(Int)= 0.00015426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05295 0.00023 0.00063 -0.00104 -0.00041 2.05254 R2 2.05533 -0.00094 0.00029 -0.00122 -0.00093 2.05440 R3 2.90563 0.00374 0.00107 0.00909 0.01021 2.91585 R4 2.84998 0.00328 0.00117 0.00315 0.00442 2.85441 R5 2.05364 0.00039 0.00068 -0.00014 0.00053 2.05417 R6 2.04792 0.00019 0.00045 0.00037 0.00082 2.04874 R7 2.85572 0.00560 0.00071 0.02302 0.02376 2.87948 R8 2.03631 -0.00102 0.00036 -0.00436 -0.00400 2.03231 R9 4.64206 0.00463 -0.02672 0.33532 0.30849 4.95055 R10 2.49873 -0.00902 -0.00220 -0.00774 -0.00994 2.48879 R11 2.03537 -0.00059 0.00002 -0.00040 -0.00038 2.03499 R12 2.49936 -0.01126 -0.00218 -0.01574 -0.01787 2.48150 R13 2.02150 0.00185 0.00118 -0.00503 -0.00390 2.01761 R14 2.02578 0.00130 0.00001 0.00535 0.00536 2.03114 R15 2.03333 -0.00201 -0.00007 -0.00589 -0.00596 2.02737 R16 2.02930 -0.00038 0.00011 -0.00109 -0.00098 2.02832 A1 1.84728 0.00031 -0.00016 -0.00228 -0.00232 1.84496 A2 1.89131 0.00061 -0.00019 0.00454 0.00450 1.89581 A3 1.90989 -0.00188 -0.00082 -0.03480 -0.03563 1.87426 A4 1.92184 -0.00103 0.00048 -0.01660 -0.01659 1.90525 A5 1.89132 0.00093 0.00120 0.01709 0.01820 1.90951 A6 1.99642 0.00099 -0.00052 0.02929 0.02898 2.02540 A7 1.87689 0.00170 0.00194 0.00012 0.00229 1.87918 A8 1.90553 -0.00333 -0.00189 -0.01558 -0.01788 1.88765 A9 1.99777 0.00478 0.00223 0.03347 0.03575 2.03352 A10 1.85492 0.00090 0.00032 0.00040 0.00075 1.85567 A11 1.91908 -0.00416 -0.00258 -0.03451 -0.03703 1.88206 A12 1.90420 -0.00013 -0.00013 0.01358 0.01339 1.91760 A13 2.01556 -0.00049 -0.00213 0.00489 0.00271 2.01828 A14 2.18538 0.00350 0.00263 0.01438 0.01697 2.20234 A15 2.08201 -0.00303 -0.00055 -0.01963 -0.02022 2.06178 A16 1.99938 0.00210 -0.00015 0.00056 0.00017 1.99956 A17 2.18716 -0.00012 -0.00096 0.02833 0.02752 2.21469 A18 2.09651 -0.00198 0.00110 -0.02848 -0.02762 2.06890 A19 2.13744 -0.00403 -0.00477 0.00897 0.00426 2.14170 A20 2.12503 0.00054 0.00160 -0.00606 -0.00457 2.12045 A21 2.02050 0.00348 0.00319 -0.00333 -0.00025 2.02025 A22 2.14100 -0.00005 0.00064 0.00037 0.00102 2.14202 A23 2.13100 -0.00179 -0.00026 -0.00838 -0.00861 2.12238 A24 2.01112 0.00185 -0.00041 0.00794 0.00755 2.01868 D1 -0.81391 -0.00102 -0.00358 -0.02534 -0.02885 -0.84277 D2 1.19163 -0.00077 -0.00317 -0.03276 -0.03582 1.15581 D3 -2.95160 -0.00011 -0.00324 -0.00335 -0.00659 -2.95819 D4 1.19901 -0.00087 -0.00362 -0.03448 -0.03803 1.16098 D5 -3.07863 -0.00062 -0.00321 -0.04190 -0.04500 -3.12362 D6 -0.93867 0.00004 -0.00328 -0.01250 -0.01577 -0.95444 D7 -2.94957 0.00027 -0.00204 -0.00371 -0.00578 -2.95535 D8 -0.94403 0.00053 -0.00163 -0.01113 -0.01275 -0.95678 D9 1.19593 0.00118 -0.00170 0.01828 0.01648 1.21240 D10 0.82506 -0.00023 -0.01182 -0.00439 -0.01624 0.80882 D11 -2.33355 0.00003 -0.01210 0.02326 0.01131 -2.32223 D12 -1.18147 -0.00010 -0.01184 0.00748 -0.00418 -1.18565 D13 1.94311 0.00015 -0.01213 0.03513 0.02338 1.96648 D14 2.95057 -0.00016 -0.01303 -0.00427 -0.01768 2.93290 D15 -0.20803 0.00010 -0.01331 0.02337 0.00988 -0.19816 D16 -2.45593 0.00085 0.00093 -0.13735 -0.13681 -2.59274 D17 0.70942 0.00155 0.00253 -0.11926 -0.11702 0.59240 D18 1.71265 -0.00158 -0.00118 -0.13499 -0.13611 1.57654 D19 -1.40519 -0.00088 0.00042 -0.11690 -0.11632 -1.52151 D20 -0.31526 -0.00024 -0.00008 -0.12379 -0.12369 -0.43895 D21 2.85009 0.00046 0.00152 -0.10571 -0.10391 2.74619 D22 -0.02067 -0.00070 -0.00356 0.00486 0.00138 -0.01929 D23 3.10784 0.00029 0.00031 -0.00217 -0.00178 3.10606 D24 -3.13767 -0.00001 -0.00188 0.02325 0.02130 -3.11637 D25 -0.00916 0.00098 0.00200 0.01622 0.01814 0.00898 D26 -0.01330 -0.00081 0.00034 -0.02755 -0.02706 -0.04036 D27 -3.13149 -0.00030 -0.00115 -0.00507 -0.00610 -3.13759 D28 3.11041 -0.00050 0.00002 0.00182 0.00174 3.11214 D29 -0.00778 0.00001 -0.00147 0.02430 0.02270 0.01492 Item Value Threshold Converged? Maximum Force 0.011257 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.415603 0.001800 NO RMS Displacement 0.084078 0.001200 NO Predicted change in Energy=-1.700340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595205 0.230515 0.125169 2 1 0 -0.175661 0.672972 1.024030 3 1 0 -0.082995 0.709691 -0.705440 4 6 0 -0.268493 -1.277488 0.119602 5 1 0 0.790128 -1.386544 0.341052 6 1 0 -0.801182 -1.741566 0.941943 7 6 0 -0.554729 -2.030704 -1.173675 8 1 0 -0.836792 -3.062129 -1.058806 9 6 0 -2.061366 0.591671 0.086296 10 1 0 -2.273066 1.626997 0.293494 11 6 0 -3.066356 -0.217533 -0.157728 12 1 0 -2.931419 -1.249338 -0.396671 13 1 0 -4.081644 0.135129 -0.167308 14 6 0 -0.443103 -1.549734 -2.394628 15 1 0 -0.144555 -0.538903 -2.594815 16 1 0 -0.633785 -2.157795 -3.258322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086157 0.000000 3 H 1.087144 1.732341 0.000000 4 C 1.542999 2.151953 2.159626 0.000000 5 H 2.140241 2.375039 2.500338 1.087019 0.000000 6 H 2.144447 2.495598 3.039462 1.084146 1.737635 7 C 2.608016 3.504777 2.819848 1.523755 2.125554 8 H 3.507374 4.327388 3.862604 2.212816 2.722877 9 C 1.510488 2.107567 2.134181 2.590224 3.479835 10 H 2.189455 2.417220 2.575991 3.533354 4.297307 11 C 2.527324 3.247410 3.171779 3.004739 4.060522 12 H 2.814281 3.647995 3.470829 2.712657 3.796442 13 H 3.499985 4.118891 4.075402 4.076509 5.129140 14 C 3.088980 4.086461 2.843947 2.534947 3.005234 15 H 2.862412 3.816497 2.265505 2.815835 3.195535 16 H 4.141681 5.153800 3.878537 3.509807 3.946878 6 7 8 9 10 6 H 0.000000 7 C 2.149460 0.000000 8 H 2.397531 1.075450 0.000000 9 C 2.786430 3.276329 4.020087 0.000000 10 H 3.732847 4.299307 5.087190 1.076869 0.000000 11 C 2.943292 3.260062 3.724866 1.313151 2.057961 12 H 2.563608 2.619718 2.848174 2.092741 3.030357 13 H 3.938763 4.259428 4.641798 2.086688 2.389344 14 C 3.361209 1.317011 2.055906 3.655048 4.546029 15 H 3.792917 2.100798 3.034005 3.484353 4.190943 16 H 4.224156 2.090013 2.386819 4.558950 5.443095 11 12 13 14 15 11 C 0.000000 12 H 1.067672 0.000000 13 H 1.074835 1.814490 0.000000 14 C 3.695935 3.205274 4.586795 0.000000 15 H 3.818323 3.619829 4.674160 1.072840 0.000000 16 H 4.392687 3.780669 5.167165 1.073343 1.816700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630757 1.043968 0.422752 2 1 0 1.140326 1.996687 0.311393 3 1 0 0.202571 1.054221 1.421967 4 6 0 -0.508182 0.970050 -0.615613 5 1 0 -1.067543 1.900358 -0.558577 6 1 0 -0.063094 0.942240 -1.603791 7 6 0 -1.496696 -0.179101 -0.460305 8 1 0 -1.923552 -0.552446 -1.374089 9 6 0 1.678215 -0.040928 0.336678 10 1 0 2.559673 0.139848 0.928285 11 6 0 1.617297 -1.140539 -0.378521 12 1 0 0.765406 -1.398990 -0.967933 13 1 0 2.416267 -1.859480 -0.372132 14 6 0 -1.898945 -0.710593 0.675578 15 1 0 -1.539276 -0.379304 1.630498 16 1 0 -2.625461 -1.500273 0.700966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3666532 2.5055169 2.1397108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0418461782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685481616 A.U. after 13 cycles Convg = 0.3875D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002443754 0.000431111 -0.003722883 2 1 0.001451903 -0.001666531 0.000826198 3 1 -0.001208605 0.001205119 0.000220607 4 6 -0.000331033 -0.000300383 0.001733495 5 1 0.000452041 -0.000796140 0.000296737 6 1 -0.000976041 -0.001551421 -0.001332513 7 6 0.000376574 0.002884391 -0.001438586 8 1 -0.000242828 -0.000552997 0.002046618 9 6 -0.000620354 0.001282079 0.000290215 10 1 0.001087270 0.000485246 -0.000516267 11 6 -0.004764355 0.000182935 -0.001805299 12 1 0.000915310 -0.002838322 0.000369531 13 1 0.000940724 0.000484579 0.001155596 14 6 0.002045284 0.000472993 0.001104243 15 1 -0.001361711 0.000916953 0.000324368 16 1 -0.000207931 -0.000639612 0.000447941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764355 RMS 0.001466655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003799046 RMS 0.001193320 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.24D-03 DEPred=-1.70D-03 R= 7.30D-01 SS= 1.41D+00 RLast= 4.53D-01 DXNew= 2.5121D+00 1.3583D+00 Trust test= 7.30D-01 RLast= 4.53D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00270 0.01004 0.01205 0.01565 Eigenvalues --- 0.02447 0.02684 0.02736 0.02799 0.03455 Eigenvalues --- 0.04480 0.05172 0.05252 0.05874 0.09833 Eigenvalues --- 0.09941 0.13274 0.15501 0.15621 0.15998 Eigenvalues --- 0.16005 0.16085 0.16489 0.17935 0.22054 Eigenvalues --- 0.22123 0.25591 0.28121 0.28657 0.36570 Eigenvalues --- 0.36948 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37262 0.37409 0.41455 Eigenvalues --- 0.55866 0.67846 RFO step: Lambda=-1.08982192D-03 EMin= 2.03441747D-03 Quartic linear search produced a step of -0.08586. Iteration 1 RMS(Cart)= 0.07233708 RMS(Int)= 0.00286375 Iteration 2 RMS(Cart)= 0.00367420 RMS(Int)= 0.00031200 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00031198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05254 0.00057 0.00004 0.00196 0.00199 2.05453 R2 2.05440 -0.00021 0.00008 -0.00034 -0.00026 2.05414 R3 2.91585 -0.00060 -0.00088 0.00123 0.00013 2.91597 R4 2.85441 0.00207 -0.00038 0.00463 0.00380 2.85821 R5 2.05417 0.00058 -0.00005 0.00232 0.00227 2.05644 R6 2.04874 0.00013 -0.00007 0.00114 0.00107 2.04981 R7 2.87948 -0.00380 -0.00204 -0.00527 -0.00746 2.87202 R8 2.03231 0.00081 0.00034 0.00063 0.00097 2.03328 R9 4.95055 0.00023 -0.02649 0.14904 0.12305 5.07360 R10 2.48879 -0.00143 0.00085 -0.00923 -0.00838 2.48041 R11 2.03499 0.00015 0.00003 0.00032 0.00035 2.03534 R12 2.48150 0.00351 0.00153 -0.00428 -0.00298 2.47852 R13 2.01761 0.00288 0.00033 0.00737 0.00792 2.02553 R14 2.03114 -0.00074 -0.00046 0.00031 -0.00015 2.03099 R15 2.02737 0.00042 0.00051 -0.00106 -0.00055 2.02682 R16 2.02832 0.00004 0.00008 -0.00021 -0.00012 2.02820 A1 1.84496 0.00012 0.00020 0.00252 0.00259 1.84755 A2 1.89581 -0.00176 -0.00039 -0.01235 -0.01251 1.88330 A3 1.87426 0.00131 0.00306 -0.00041 0.00310 1.87736 A4 1.90525 0.00147 0.00142 0.01004 0.01200 1.91725 A5 1.90951 -0.00088 -0.00156 0.00162 0.00032 1.90983 A6 2.02540 -0.00025 -0.00249 -0.00143 -0.00523 2.02017 A7 1.87918 0.00095 -0.00020 0.01112 0.01098 1.89016 A8 1.88765 0.00235 0.00154 0.00652 0.00813 1.89577 A9 2.03352 -0.00275 -0.00307 -0.00237 -0.00579 2.02774 A10 1.85567 -0.00029 -0.00006 0.00407 0.00384 1.85951 A11 1.88206 0.00042 0.00318 -0.01004 -0.00659 1.87547 A12 1.91760 -0.00051 -0.00115 -0.00837 -0.00954 1.90806 A13 2.01828 -0.00175 -0.00023 -0.01012 -0.01035 2.00792 A14 2.20234 -0.00055 -0.00146 0.00600 0.00454 2.20689 A15 2.06178 0.00230 0.00174 0.00410 0.00585 2.06763 A16 1.99956 -0.00158 -0.00001 -0.00319 -0.00261 1.99694 A17 2.21469 0.00094 -0.00236 0.00402 0.00046 2.21514 A18 2.06890 0.00064 0.00237 -0.00092 0.00205 2.07095 A19 2.14170 -0.00040 -0.00037 -0.00740 -0.00850 2.13320 A20 2.12045 -0.00078 0.00039 -0.00149 -0.00101 2.11944 A21 2.02025 0.00124 0.00002 0.01016 0.01028 2.03053 A22 2.14202 0.00005 -0.00009 0.00155 0.00116 2.14318 A23 2.12238 -0.00084 0.00074 -0.00745 -0.00701 2.11538 A24 2.01868 0.00080 -0.00065 0.00651 0.00557 2.02424 D1 -0.84277 -0.00013 0.00248 0.00896 0.01129 -0.83147 D2 1.15581 0.00119 0.00308 0.02258 0.02564 1.18145 D3 -2.95819 0.00043 0.00057 0.01503 0.01532 -2.94288 D4 1.16098 -0.00015 0.00327 0.01064 0.01390 1.17489 D5 -3.12362 0.00117 0.00386 0.02426 0.02825 -3.09538 D6 -0.95444 0.00041 0.00135 0.01671 0.01793 -0.93652 D7 -2.95535 -0.00031 0.00050 0.02003 0.02031 -2.93504 D8 -0.95678 0.00102 0.00109 0.03365 0.03466 -0.92212 D9 1.21240 0.00026 -0.00141 0.02610 0.02434 1.23674 D10 0.80882 0.00109 0.00139 0.08928 0.09073 0.89956 D11 -2.32223 0.00127 -0.00097 0.10005 0.09904 -2.22319 D12 -1.18565 0.00070 0.00036 0.08573 0.08588 -1.09977 D13 1.96648 0.00088 -0.00201 0.09650 0.09419 2.06067 D14 2.93290 -0.00036 0.00152 0.07197 0.07343 3.00633 D15 -0.19816 -0.00018 -0.00085 0.08274 0.08174 -0.11642 D16 -2.59274 -0.00066 0.01175 -0.13679 -0.12493 -2.71767 D17 0.59240 -0.00072 0.01005 -0.13619 -0.12603 0.46637 D18 1.57654 -0.00037 0.01169 -0.14192 -0.13025 1.44629 D19 -1.52151 -0.00043 0.00999 -0.14132 -0.13135 -1.65286 D20 -0.43895 0.00000 0.01062 -0.13677 -0.12623 -0.56519 D21 2.74619 -0.00006 0.00892 -0.13617 -0.12734 2.61885 D22 -0.01929 -0.00135 -0.00012 -0.04038 -0.04050 -0.05979 D23 3.10606 0.00001 0.00015 0.00652 0.00667 3.11272 D24 -3.11637 -0.00132 -0.00183 -0.03945 -0.04127 3.12554 D25 0.00898 0.00004 -0.00156 0.00745 0.00589 0.01487 D26 -0.04036 0.00065 0.00232 0.00663 0.00883 -0.03153 D27 -3.13759 -0.00091 0.00052 -0.02954 -0.02900 3.11660 D28 3.11214 0.00085 -0.00015 0.01779 0.01748 3.12962 D29 0.01492 -0.00071 -0.00195 -0.01838 -0.02035 -0.00543 Item Value Threshold Converged? Maximum Force 0.003799 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.289497 0.001800 NO RMS Displacement 0.072093 0.001200 NO Predicted change in Energy=-6.634521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583767 0.219216 0.117376 2 1 0 -0.184541 0.645355 1.034465 3 1 0 -0.040966 0.698117 -0.693550 4 6 0 -0.282987 -1.294220 0.127284 5 1 0 0.761885 -1.433142 0.397782 6 1 0 -0.869686 -1.758796 0.912495 7 6 0 -0.517632 -2.033090 -1.179939 8 1 0 -0.705855 -3.087704 -1.079634 9 6 0 -2.045839 0.598010 0.036703 10 1 0 -2.240916 1.649690 0.163067 11 6 0 -3.060708 -0.212412 -0.146289 12 1 0 -2.931593 -1.266876 -0.288855 13 1 0 -4.071837 0.151310 -0.166884 14 6 0 -0.466500 -1.518667 -2.386428 15 1 0 -0.297750 -0.474850 -2.566232 16 1 0 -0.621533 -2.126701 -3.257166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087211 0.000000 3 H 1.087005 1.734772 0.000000 4 C 1.543066 2.143506 2.168352 0.000000 5 H 2.149346 2.370915 2.525438 1.088221 0.000000 6 H 2.150928 2.502847 3.050013 1.084713 1.741552 7 C 2.600054 3.491218 2.814831 1.519810 2.118091 8 H 3.519014 4.321680 3.863105 2.202738 2.659812 9 C 1.512498 2.112392 2.136073 2.587738 3.484146 10 H 2.189632 2.448816 2.545401 3.535728 4.309960 11 C 2.528055 3.225257 3.201156 2.993474 4.049495 12 H 2.808163 3.599180 3.518621 2.681237 3.760438 13 H 3.500293 4.098584 4.101743 4.065892 5.118027 14 C 3.050086 4.057709 2.821533 2.530377 3.044351 15 H 2.786626 3.772625 2.224573 2.815425 3.290370 16 H 4.110022 5.127704 3.858598 3.501734 3.969070 6 7 8 9 10 6 H 0.000000 7 C 2.139500 0.000000 8 H 2.400296 1.075964 0.000000 9 C 2.775767 3.276938 4.077531 0.000000 10 H 3.749625 4.282084 5.132603 1.077057 0.000000 11 C 2.883211 3.294015 3.831941 1.311575 2.057956 12 H 2.436532 2.684831 2.982391 2.090059 3.031109 13 H 3.881666 4.293047 4.759638 2.084624 2.388782 14 C 3.332134 1.312578 2.055937 3.584160 4.437000 15 H 3.751956 2.097205 3.033732 3.313927 3.967195 16 H 4.193209 2.081929 2.381655 4.505804 5.346169 11 12 13 14 15 11 C 0.000000 12 H 1.071863 0.000000 13 H 1.074755 1.823810 0.000000 14 C 3.668030 3.246520 4.551226 0.000000 15 H 3.682246 3.570837 4.515825 1.072549 0.000000 16 H 4.392224 3.858308 5.161760 1.073277 1.819571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608132 1.036876 0.449132 2 1 0 1.116887 1.991276 0.338147 3 1 0 0.180670 1.042619 1.448544 4 6 0 -0.519283 0.975141 -0.602617 5 1 0 -1.074229 1.910428 -0.563911 6 1 0 -0.070492 0.922897 -1.588751 7 6 0 -1.521553 -0.156506 -0.445609 8 1 0 -2.028636 -0.444582 -1.349809 9 6 0 1.654174 -0.051569 0.355683 10 1 0 2.497883 0.084313 1.011232 11 6 0 1.635603 -1.096097 -0.437315 12 1 0 0.820062 -1.292748 -1.104481 13 1 0 2.441492 -1.807121 -0.446704 14 6 0 -1.844393 -0.762574 0.673014 15 1 0 -1.373634 -0.540585 1.610814 16 1 0 -2.586092 -1.538123 0.691194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3528920 2.5227914 2.1692737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4801622306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686304203 A.U. after 12 cycles Convg = 0.8289D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002284922 -0.001073187 -0.000591562 2 1 0.000403498 -0.000164767 0.000052789 3 1 -0.000720304 0.000135394 0.000474320 4 6 -0.000822102 0.000042005 -0.000533226 5 1 -0.000474894 0.000160856 0.000842913 6 1 -0.000034624 -0.000303030 -0.000333987 7 6 0.000781393 -0.000236727 0.003374035 8 1 0.000692551 -0.000671918 0.001156109 9 6 0.002300841 0.003718015 0.000522257 10 1 0.000963373 0.000330340 -0.000444020 11 6 -0.004578047 -0.004085194 0.000331362 12 1 -0.000801413 0.000198084 -0.000289517 13 1 0.000966295 -0.000154265 -0.000305013 14 6 -0.001945395 0.002134181 -0.003840271 15 1 0.000346658 0.000064735 -0.000127408 16 1 0.000637247 -0.000094522 -0.000288782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578047 RMS 0.001500332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005674547 RMS 0.001028099 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.23D-04 DEPred=-6.63D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 2.5121D+00 1.2381D+00 Trust test= 1.24D+00 RLast= 4.13D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00254 0.00985 0.01216 0.01579 Eigenvalues --- 0.02464 0.02685 0.02743 0.02986 0.03769 Eigenvalues --- 0.04650 0.05222 0.05522 0.06193 0.09771 Eigenvalues --- 0.10169 0.13415 0.15398 0.15671 0.15763 Eigenvalues --- 0.16001 0.16020 0.16099 0.18481 0.21879 Eigenvalues --- 0.22284 0.25533 0.27851 0.28783 0.36589 Eigenvalues --- 0.36847 0.37123 0.37226 0.37228 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37695 0.42158 Eigenvalues --- 0.58531 0.69574 RFO step: Lambda=-9.40848083D-04 EMin= 1.00193097D-03 Quartic linear search produced a step of 0.66132. Iteration 1 RMS(Cart)= 0.10451346 RMS(Int)= 0.01862668 Iteration 2 RMS(Cart)= 0.03065023 RMS(Int)= 0.00100575 Iteration 3 RMS(Cart)= 0.00081894 RMS(Int)= 0.00075745 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00075745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00013 0.00132 0.00206 0.00338 2.05791 R2 2.05414 -0.00065 -0.00017 -0.00156 -0.00174 2.05241 R3 2.91597 -0.00150 0.00008 -0.00524 -0.00569 2.91028 R4 2.85821 0.00059 0.00251 0.00010 0.00148 2.85969 R5 2.05644 -0.00027 0.00150 0.00078 0.00228 2.05872 R6 2.04981 -0.00009 0.00071 0.00115 0.00186 2.05167 R7 2.87202 -0.00106 -0.00493 0.00049 -0.00492 2.86711 R8 2.03328 0.00065 0.00064 0.00208 0.00273 2.03600 R9 5.07360 0.00058 0.08137 0.15739 0.24004 5.31363 R10 2.48041 0.00470 -0.00554 0.00581 0.00027 2.48068 R11 2.03534 0.00010 0.00023 0.00074 0.00097 2.03631 R12 2.47852 0.00567 -0.00197 0.00492 0.00231 2.48083 R13 2.02553 0.00000 0.00524 0.00148 0.00719 2.03272 R14 2.03099 -0.00096 -0.00010 -0.00183 -0.00193 2.02906 R15 2.02682 0.00014 -0.00036 -0.00104 -0.00141 2.02542 R16 2.02820 0.00020 -0.00008 0.00080 0.00072 2.02892 A1 1.84755 -0.00008 0.00172 -0.00263 -0.00127 1.84628 A2 1.88330 -0.00015 -0.00827 0.00407 -0.00372 1.87957 A3 1.87736 0.00040 0.00205 -0.00163 0.00168 1.87904 A4 1.91725 0.00042 0.00794 0.00114 0.01039 1.92764 A5 1.90983 -0.00039 0.00021 0.00117 0.00205 1.91188 A6 2.02017 -0.00018 -0.00346 -0.00223 -0.00890 2.01127 A7 1.89016 -0.00058 0.00726 -0.00403 0.00344 1.89360 A8 1.89577 0.00094 0.00537 0.00161 0.00712 1.90290 A9 2.02774 -0.00060 -0.00383 0.00993 0.00541 2.03315 A10 1.85951 -0.00026 0.00254 -0.00587 -0.00354 1.85597 A11 1.87547 0.00084 -0.00436 -0.00318 -0.00694 1.86852 A12 1.90806 -0.00032 -0.00631 0.00009 -0.00640 1.90166 A13 2.00792 -0.00150 -0.00685 -0.01715 -0.02404 1.98388 A14 2.20689 0.00063 0.00300 0.01506 0.01801 2.22490 A15 2.06763 0.00086 0.00387 0.00135 0.00516 2.07279 A16 1.99694 -0.00090 -0.00173 -0.00679 -0.00706 1.98988 A17 2.21514 -0.00013 0.00030 0.00001 -0.00263 2.21251 A18 2.07095 0.00104 0.00136 0.00687 0.00970 2.08065 A19 2.13320 0.00051 -0.00562 -0.00367 -0.01083 2.12237 A20 2.11944 -0.00039 -0.00067 0.00055 0.00047 2.11991 A21 2.03053 -0.00012 0.00680 0.00297 0.01035 2.04088 A22 2.14318 0.00002 0.00077 0.00314 0.00371 2.14689 A23 2.11538 0.00018 -0.00463 -0.00015 -0.00499 2.11039 A24 2.02424 -0.00018 0.00368 -0.00211 0.00138 2.02562 D1 -0.83147 0.00025 0.00747 0.02437 0.03150 -0.79998 D2 1.18145 0.00012 0.01695 0.01617 0.03293 1.21438 D3 -2.94288 0.00002 0.01013 0.02488 0.03422 -2.90866 D4 1.17489 0.00030 0.00919 0.02408 0.03338 1.20827 D5 -3.09538 0.00017 0.01868 0.01588 0.03481 -3.06056 D6 -0.93652 0.00007 0.01186 0.02459 0.03610 -0.90041 D7 -2.93504 -0.00002 0.01343 0.02489 0.03790 -2.89714 D8 -0.92212 -0.00015 0.02292 0.01669 0.03933 -0.88279 D9 1.23674 -0.00025 0.01610 0.02540 0.04062 1.27736 D10 0.89956 0.00024 0.06000 0.08043 0.14052 1.04007 D11 -2.22319 0.00006 0.06550 0.07456 0.13990 -2.08329 D12 -1.09977 0.00032 0.05679 0.08379 0.14007 -0.95970 D13 2.06067 0.00014 0.06229 0.07792 0.13946 2.20013 D14 3.00633 0.00021 0.04856 0.08299 0.13120 3.13753 D15 -0.11642 0.00004 0.05406 0.07712 0.13059 0.01417 D16 -2.71767 -0.00088 -0.08262 -0.18498 -0.26731 -2.98498 D17 0.46637 -0.00088 -0.08335 -0.16407 -0.24724 0.21913 D18 1.44629 -0.00036 -0.08614 -0.18394 -0.27004 1.17625 D19 -1.65286 -0.00036 -0.08686 -0.16302 -0.24997 -1.90283 D20 -0.56519 -0.00034 -0.08348 -0.17537 -0.25900 -0.82419 D21 2.61885 -0.00033 -0.08421 -0.15445 -0.23893 2.37992 D22 -0.05979 0.00026 -0.02678 0.00035 -0.02651 -0.08630 D23 3.11272 -0.00060 0.00441 -0.03509 -0.03076 3.08196 D24 3.12554 0.00032 -0.02729 0.02228 -0.00493 3.12061 D25 0.01487 -0.00054 0.00390 -0.01316 -0.00918 0.00569 D26 -0.03153 -0.00031 0.00584 -0.01108 -0.00560 -0.03713 D27 3.11660 0.00038 -0.01918 0.01526 -0.00379 3.11281 D28 3.12962 -0.00048 0.01156 -0.01703 -0.00607 3.12355 D29 -0.00543 0.00022 -0.01346 0.00931 -0.00426 -0.00970 Item Value Threshold Converged? Maximum Force 0.005675 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.570979 0.001800 NO RMS Displacement 0.125246 0.001200 NO Predicted change in Energy=-8.418172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567975 0.200798 0.127634 2 1 0 -0.204072 0.601481 1.072593 3 1 0 0.024526 0.681963 -0.645028 4 6 0 -0.312578 -1.317920 0.133901 5 1 0 0.702123 -1.496273 0.488050 6 1 0 -0.974773 -1.785241 0.856290 7 6 0 -0.451630 -2.033060 -1.196949 8 1 0 -0.415234 -3.106866 -1.116810 9 6 0 -2.017471 0.610721 -0.017071 10 1 0 -2.173948 1.676868 -0.015089 11 6 0 -3.053662 -0.188744 -0.120053 12 1 0 -2.940451 -1.258204 -0.142490 13 1 0 -4.053350 0.196153 -0.193411 14 6 0 -0.540332 -1.491296 -2.389367 15 1 0 -0.599899 -0.432789 -2.546790 16 1 0 -0.581499 -2.102349 -3.271218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088999 0.000000 3 H 1.086086 1.734634 0.000000 4 C 1.540055 2.139396 2.172533 0.000000 5 H 2.150139 2.358697 2.547099 1.089427 0.000000 6 H 2.154246 2.517381 3.056084 1.085697 1.741000 7 C 2.599650 3.486103 2.811173 1.517208 2.111518 8 H 3.537317 4.311602 3.843332 2.185210 2.533391 9 C 1.513280 2.115625 2.137559 2.578587 3.477178 10 H 2.185933 2.493977 2.493982 3.529256 4.312048 11 C 2.528187 3.188576 3.241754 2.975411 4.023101 12 H 2.798267 3.524574 3.578811 2.643042 3.704403 13 H 3.500133 4.072345 4.131470 4.048817 5.093448 14 C 3.033024 4.059304 2.843385 2.539450 3.134205 15 H 2.748635 3.785014 2.291131 2.837624 3.469368 16 H 4.105711 5.130482 3.875118 3.504637 4.018346 6 7 8 9 10 6 H 0.000000 7 C 2.133280 0.000000 8 H 2.439856 1.077407 0.000000 9 C 2.755108 3.291436 4.194884 0.000000 10 H 3.766102 4.257551 5.214497 1.077571 0.000000 11 C 2.797111 3.366270 4.058358 1.312798 2.065290 12 H 2.266985 2.811853 3.277739 2.088182 3.036183 13 H 3.808600 4.353029 4.999849 2.085129 2.399264 14 C 3.287770 1.312721 2.060369 3.496884 4.282891 15 H 3.681116 2.098791 3.038031 3.081867 3.652095 16 H 4.158310 2.079485 2.382892 4.473504 5.236483 11 12 13 14 15 11 C 0.000000 12 H 1.075670 0.000000 13 H 1.073733 1.832018 0.000000 14 C 3.628120 3.295961 4.473365 0.000000 15 H 3.459705 3.455453 4.226143 1.071805 0.000000 16 H 4.438841 4.008263 5.177814 1.073658 1.820045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593734 1.018342 0.504346 2 1 0 1.114166 1.970841 0.415941 3 1 0 0.171143 1.004319 1.504747 4 6 0 -0.525853 0.996858 -0.552932 5 1 0 -1.050926 1.950821 -0.519703 6 1 0 -0.079199 0.928283 -1.540117 7 6 0 -1.572156 -0.092335 -0.408615 8 1 0 -2.242154 -0.162599 -1.249431 9 6 0 1.624658 -0.081859 0.374850 10 1 0 2.400589 -0.045823 1.121705 11 6 0 1.660743 -1.020998 -0.541751 12 1 0 0.897508 -1.102808 -1.295305 13 1 0 2.450597 -1.747849 -0.568584 14 6 0 -1.771551 -0.876406 0.625171 15 1 0 -1.136727 -0.876772 1.488748 16 1 0 -2.582450 -1.580022 0.635585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3327606 2.5390372 2.1845149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6899248426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687083536 A.U. after 13 cycles Convg = 0.2633D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750270 -0.001908445 0.002011447 2 1 -0.000525769 0.000212538 -0.000671771 3 1 -0.000297271 -0.001029781 -0.000536947 4 6 0.000198779 0.000123474 -0.001678134 5 1 -0.001138384 0.000408775 0.000264905 6 1 0.000773055 0.000143443 0.000390992 7 6 0.003562347 -0.001746095 0.004319990 8 1 0.000131055 0.000004522 -0.000330456 9 6 0.002607751 0.004998909 -0.000508015 10 1 -0.000448831 -0.000323691 0.000207530 11 6 -0.001068512 -0.004824745 0.000427724 12 1 -0.002721787 0.002804807 -0.000543787 13 1 0.000329049 -0.000683291 -0.000323433 14 6 -0.002357630 0.000981773 -0.003202692 15 1 0.000658812 0.000529802 0.000368516 16 1 -0.000452933 0.000308006 -0.000195871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004998909 RMS 0.001716238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003702566 RMS 0.001068303 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.79D-04 DEPred=-8.42D-04 R= 9.26D-01 SS= 1.41D+00 RLast= 7.60D-01 DXNew= 2.5121D+00 2.2802D+00 Trust test= 9.26D-01 RLast= 7.60D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00241 0.00976 0.01294 0.01617 Eigenvalues --- 0.02481 0.02692 0.02877 0.03015 0.03731 Eigenvalues --- 0.04704 0.05231 0.05466 0.06655 0.09726 Eigenvalues --- 0.10287 0.13396 0.15620 0.15736 0.15838 Eigenvalues --- 0.16004 0.16102 0.16437 0.18418 0.21941 Eigenvalues --- 0.22861 0.25699 0.27703 0.28732 0.36599 Eigenvalues --- 0.36984 0.37120 0.37227 0.37229 0.37230 Eigenvalues --- 0.37236 0.37246 0.37252 0.38472 0.42848 Eigenvalues --- 0.58443 0.63362 RFO step: Lambda=-4.71894183D-04 EMin= 1.15887328D-03 Quartic linear search produced a step of 0.09422. Iteration 1 RMS(Cart)= 0.05267938 RMS(Int)= 0.00183993 Iteration 2 RMS(Cart)= 0.00301311 RMS(Int)= 0.00004897 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00004890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 -0.00068 0.00032 -0.00062 -0.00031 2.05761 R2 2.05241 -0.00024 -0.00016 -0.00094 -0.00110 2.05130 R3 2.91028 -0.00111 -0.00054 -0.00314 -0.00371 2.90658 R4 2.85969 0.00060 0.00014 0.00416 0.00423 2.86392 R5 2.05872 -0.00104 0.00021 -0.00166 -0.00144 2.05728 R6 2.05167 -0.00027 0.00018 0.00015 0.00032 2.05199 R7 2.86711 -0.00155 -0.00046 -0.00245 -0.00294 2.86417 R8 2.03600 -0.00002 0.00026 0.00024 0.00049 2.03650 R9 5.31363 0.00142 0.02262 0.14984 0.17254 5.48617 R10 2.48068 0.00365 0.00003 0.00445 0.00448 2.48516 R11 2.03631 -0.00025 0.00009 -0.00036 -0.00027 2.03605 R12 2.48083 0.00370 0.00022 0.00418 0.00436 2.48519 R13 2.03272 -0.00253 0.00068 -0.00456 -0.00385 2.02887 R14 2.02906 -0.00053 -0.00018 -0.00082 -0.00101 2.02806 R15 2.02542 0.00043 -0.00013 -0.00013 -0.00026 2.02516 R16 2.02892 0.00000 0.00007 0.00008 0.00014 2.02906 A1 1.84628 0.00048 -0.00012 0.00179 0.00165 1.84793 A2 1.87957 -0.00021 -0.00035 0.00409 0.00376 1.88333 A3 1.87904 -0.00012 0.00016 -0.00376 -0.00356 1.87548 A4 1.92764 -0.00085 0.00098 -0.01083 -0.00975 1.91789 A5 1.91188 -0.00094 0.00019 -0.00285 -0.00259 1.90929 A6 2.01127 0.00160 -0.00084 0.01120 0.01017 2.02144 A7 1.89360 -0.00029 0.00032 -0.00220 -0.00186 1.89174 A8 1.90290 0.00098 0.00067 0.00409 0.00474 1.90764 A9 2.03315 -0.00189 0.00051 0.00171 0.00215 2.03530 A10 1.85597 -0.00055 -0.00033 -0.00599 -0.00632 1.84965 A11 1.86852 0.00155 -0.00065 -0.00416 -0.00478 1.86374 A12 1.90166 0.00028 -0.00060 0.00553 0.00488 1.90654 A13 1.98388 0.00126 -0.00227 -0.00123 -0.00355 1.98033 A14 2.22490 -0.00185 0.00170 0.00052 0.00217 2.22706 A15 2.07279 0.00062 0.00049 0.00176 0.00219 2.07498 A16 1.98988 0.00097 -0.00067 0.00063 0.00002 1.98990 A17 2.21251 -0.00101 -0.00025 0.00270 0.00224 2.21475 A18 2.08065 0.00004 0.00091 -0.00357 -0.00260 2.07805 A19 2.12237 0.00138 -0.00102 0.00462 0.00351 2.12588 A20 2.11991 -0.00015 0.00004 -0.00162 -0.00154 2.11837 A21 2.04088 -0.00124 0.00098 -0.00301 -0.00200 2.03888 A22 2.14689 -0.00090 0.00035 -0.00369 -0.00335 2.14354 A23 2.11039 0.00085 -0.00047 0.00158 0.00110 2.11149 A24 2.02562 0.00006 0.00013 0.00187 0.00199 2.02760 D1 -0.79998 0.00000 0.00297 0.02307 0.02604 -0.77394 D2 1.21438 -0.00029 0.00310 0.01697 0.02006 1.23444 D3 -2.90866 -0.00051 0.00322 0.02908 0.03227 -2.87638 D4 1.20827 0.00000 0.00315 0.02180 0.02496 1.23322 D5 -3.06056 -0.00029 0.00328 0.01569 0.01898 -3.04158 D6 -0.90041 -0.00051 0.00340 0.02780 0.03119 -0.86922 D7 -2.89714 -0.00073 0.00357 0.01768 0.02121 -2.87593 D8 -0.88279 -0.00101 0.00371 0.01158 0.01524 -0.86755 D9 1.27736 -0.00124 0.00383 0.02369 0.02745 1.30481 D10 1.04007 -0.00070 0.01324 -0.00255 0.01069 1.05076 D11 -2.08329 -0.00100 0.01318 0.01349 0.02667 -2.05661 D12 -0.95970 -0.00072 0.01320 -0.00119 0.01197 -0.94773 D13 2.20013 -0.00102 0.01314 0.01485 0.02795 2.22808 D14 3.13753 -0.00003 0.01236 0.00713 0.01946 -3.12619 D15 0.01417 -0.00033 0.01230 0.02318 0.03544 0.04962 D16 -2.98498 -0.00027 -0.02519 -0.07948 -0.10466 -3.08963 D17 0.21913 -0.00106 -0.02329 -0.09975 -0.12303 0.09611 D18 1.17625 0.00016 -0.02544 -0.07453 -0.09998 1.07627 D19 -1.90283 -0.00063 -0.02355 -0.09480 -0.11835 -2.02118 D20 -0.82419 -0.00014 -0.02440 -0.06811 -0.09253 -0.91671 D21 2.37992 -0.00093 -0.02251 -0.08839 -0.11090 2.26903 D22 -0.08630 0.00098 -0.00250 0.01491 0.01242 -0.07388 D23 3.08196 0.00080 -0.00290 0.02581 0.02292 3.10487 D24 3.12061 0.00014 -0.00046 -0.00617 -0.00665 3.11397 D25 0.00569 -0.00004 -0.00087 0.00472 0.00385 0.00953 D26 -0.03713 -0.00073 -0.00053 -0.01214 -0.01268 -0.04981 D27 3.11281 0.00045 -0.00036 -0.00890 -0.00925 3.10357 D28 3.12355 -0.00105 -0.00057 0.00461 0.00399 3.12754 D29 -0.00970 0.00012 -0.00040 0.00784 0.00743 -0.00227 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.278806 0.001800 NO RMS Displacement 0.052634 0.001200 NO Predicted change in Energy=-2.834399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566478 0.187170 0.131269 2 1 0 -0.212056 0.587891 1.079622 3 1 0 0.039847 0.658896 -0.635648 4 6 0 -0.316364 -1.330444 0.136079 5 1 0 0.684037 -1.512406 0.525021 6 1 0 -0.999398 -1.804533 0.834514 7 6 0 -0.400791 -2.036745 -1.202282 8 1 0 -0.267696 -3.103944 -1.133430 9 6 0 -2.010243 0.617685 -0.033058 10 1 0 -2.150327 1.685873 -0.047443 11 6 0 -3.062971 -0.165894 -0.118333 12 1 0 -2.973252 -1.235767 -0.120991 13 1 0 -4.054325 0.237080 -0.199507 14 6 0 -0.565474 -1.492234 -2.387969 15 1 0 -0.727608 -0.442115 -2.527361 16 1 0 -0.577127 -2.095274 -3.276289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088838 0.000000 3 H 1.085503 1.735122 0.000000 4 C 1.538093 2.140365 2.163312 0.000000 5 H 2.146483 2.349854 2.544933 1.088664 0.000000 6 H 2.156120 2.530550 3.051211 1.085867 1.736398 7 C 2.598385 3.483019 2.789572 1.515651 2.106029 8 H 3.538385 4.304689 3.808062 2.181588 2.487821 9 C 1.515521 2.114810 2.137214 2.587091 3.479639 10 H 2.187836 2.496545 2.489484 3.534865 4.311650 11 C 2.533659 3.182924 3.251980 2.994119 4.033245 12 H 2.807301 3.520142 3.596301 2.670974 3.724194 13 H 3.503852 4.064760 4.138888 4.067198 5.102716 14 C 3.027698 4.059066 2.839789 2.541466 3.169731 15 H 2.736837 3.786428 2.319438 2.837633 3.529207 16 H 4.101355 5.128998 3.865113 3.506739 4.047250 6 7 8 9 10 6 H 0.000000 7 C 2.135600 0.000000 8 H 2.469142 1.077668 0.000000 9 C 2.764350 3.317140 4.254153 0.000000 10 H 3.779606 4.272284 5.259850 1.077430 0.000000 11 C 2.802033 3.429610 4.180445 1.315106 2.065668 12 H 2.265520 2.903155 3.440226 2.090551 3.036214 13 H 3.817062 4.418613 5.135485 2.085866 2.397360 14 C 3.266530 1.315092 2.064012 3.476309 4.253256 15 H 3.637617 2.098926 3.039720 2.998313 3.564051 16 H 4.142649 2.082313 2.388516 4.464585 5.215120 11 12 13 14 15 11 C 0.000000 12 H 1.073631 0.000000 13 H 1.073201 1.828705 0.000000 14 C 3.626005 3.316980 4.466763 0.000000 15 H 3.366546 3.385767 4.116705 1.071666 0.000000 16 H 4.458095 4.054143 5.195899 1.073734 1.821119 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577824 1.010070 0.521105 2 1 0 1.092758 1.967223 0.455776 3 1 0 0.149946 0.970442 1.517934 4 6 0 -0.544486 1.004089 -0.530615 5 1 0 -1.058390 1.962962 -0.489929 6 1 0 -0.106663 0.941470 -1.522329 7 6 0 -1.605964 -0.067916 -0.384776 8 1 0 -2.337976 -0.057373 -1.175608 9 6 0 1.622242 -0.078757 0.378106 10 1 0 2.385689 -0.056529 1.138046 11 6 0 1.693572 -0.984393 -0.572810 12 1 0 0.950254 -1.054482 -1.344333 13 1 0 2.495411 -1.696896 -0.606801 14 6 0 -1.739569 -0.937100 0.593045 15 1 0 -1.036087 -1.019173 1.397313 16 1 0 -2.556662 -1.633596 0.605601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3398251 2.5279531 2.1659609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4208893766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687425049 A.U. after 12 cycles Convg = 0.5822D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196227 -0.000425198 0.000751770 2 1 -0.000440843 0.000025583 -0.000551148 3 1 0.000017969 -0.000293462 -0.000627691 4 6 0.000943671 -0.000423525 -0.000707289 5 1 -0.000471525 0.000780513 0.000491194 6 1 0.000149002 -0.000189710 -0.000057293 7 6 0.001412843 -0.000869949 0.001522243 8 1 0.000021201 0.000188175 -0.000689484 9 6 0.000937769 0.002008128 0.000703927 10 1 -0.000179361 -0.000222961 -0.000076908 11 6 0.001449218 -0.001851604 -0.000071911 12 1 -0.001954138 0.001147474 -0.000403945 13 1 -0.000057400 -0.000433962 -0.000372126 14 6 -0.002500917 -0.000345680 -0.000069978 15 1 0.000673203 0.000598803 0.000215658 16 1 0.000195534 0.000307374 -0.000057018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500917 RMS 0.000842621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002259952 RMS 0.000742435 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.42D-04 DEPred=-2.83D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 3.33D-01 DXNew= 3.8348D+00 1.0004D+00 Trust test= 1.20D+00 RLast= 3.33D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00238 0.00958 0.01318 0.01553 Eigenvalues --- 0.02464 0.02694 0.02738 0.03331 0.03613 Eigenvalues --- 0.04574 0.05177 0.05409 0.05853 0.09802 Eigenvalues --- 0.10156 0.13233 0.15570 0.15725 0.15817 Eigenvalues --- 0.15911 0.16051 0.16172 0.18441 0.21508 Eigenvalues --- 0.22093 0.25169 0.28350 0.28693 0.35684 Eigenvalues --- 0.36821 0.37108 0.37149 0.37228 0.37229 Eigenvalues --- 0.37231 0.37236 0.37263 0.37325 0.41114 Eigenvalues --- 0.56739 0.63503 RFO step: Lambda=-2.53780953D-04 EMin= 1.33661011D-03 Quartic linear search produced a step of 0.50812. Iteration 1 RMS(Cart)= 0.03611599 RMS(Int)= 0.00078103 Iteration 2 RMS(Cart)= 0.00111968 RMS(Int)= 0.00003527 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 -0.00061 -0.00016 -0.00190 -0.00206 2.05555 R2 2.05130 0.00033 -0.00056 0.00121 0.00065 2.05195 R3 2.90658 -0.00018 -0.00188 0.00124 -0.00063 2.90594 R4 2.86392 -0.00041 0.00215 -0.00030 0.00187 2.86579 R5 2.05728 -0.00039 -0.00073 -0.00084 -0.00157 2.05570 R6 2.05199 -0.00005 0.00016 0.00019 0.00035 2.05234 R7 2.86417 -0.00095 -0.00150 0.00019 -0.00130 2.86286 R8 2.03650 -0.00023 0.00025 -0.00096 -0.00071 2.03579 R9 5.48617 0.00049 0.08767 0.03200 0.11965 5.60582 R10 2.48516 0.00036 0.00228 -0.00092 0.00135 2.48652 R11 2.03605 -0.00020 -0.00013 -0.00074 -0.00087 2.03517 R12 2.48519 0.00093 0.00222 -0.00031 0.00191 2.48710 R13 2.02887 -0.00113 -0.00196 -0.00295 -0.00491 2.02396 R14 2.02806 -0.00008 -0.00051 0.00039 -0.00013 2.02793 R15 2.02516 0.00046 -0.00013 0.00091 0.00078 2.02593 R16 2.02906 -0.00013 0.00007 -0.00052 -0.00044 2.02862 A1 1.84793 0.00028 0.00084 0.00188 0.00274 1.85067 A2 1.88333 -0.00022 0.00191 0.00441 0.00629 1.88962 A3 1.87548 0.00003 -0.00181 -0.00304 -0.00497 1.87050 A4 1.91789 -0.00030 -0.00495 -0.00778 -0.01270 1.90518 A5 1.90929 -0.00074 -0.00132 -0.00339 -0.00467 1.90462 A6 2.02144 0.00092 0.00517 0.00778 0.01298 2.03441 A7 1.89174 -0.00052 -0.00095 -0.00428 -0.00522 1.88652 A8 1.90764 0.00120 0.00241 0.00221 0.00461 1.91225 A9 2.03530 -0.00204 0.00109 -0.00599 -0.00489 2.03041 A10 1.84965 -0.00031 -0.00321 -0.00003 -0.00323 1.84642 A11 1.86374 0.00189 -0.00243 0.01018 0.00773 1.87147 A12 1.90654 -0.00009 0.00248 -0.00148 0.00099 1.90753 A13 1.98033 0.00181 -0.00180 0.01067 0.00883 1.98916 A14 2.22706 -0.00226 0.00110 -0.00978 -0.00872 2.21834 A15 2.07498 0.00046 0.00111 -0.00079 0.00028 2.07526 A16 1.98990 0.00028 0.00001 0.00065 0.00060 1.99050 A17 2.21475 -0.00014 0.00114 0.00313 0.00427 2.21902 A18 2.07805 -0.00013 -0.00132 -0.00319 -0.00457 2.07347 A19 2.12588 0.00169 0.00178 0.00976 0.01156 2.13743 A20 2.11837 -0.00041 -0.00078 -0.00302 -0.00382 2.11455 A21 2.03888 -0.00129 -0.00101 -0.00674 -0.00777 2.03111 A22 2.14354 -0.00061 -0.00170 -0.00375 -0.00556 2.13798 A23 2.11149 0.00058 0.00056 0.00331 0.00375 2.11524 A24 2.02760 0.00006 0.00101 0.00143 0.00233 2.02993 D1 -0.77394 -0.00003 0.01323 0.00135 0.01463 -0.75931 D2 1.23444 -0.00005 0.01019 0.00017 0.01041 1.24485 D3 -2.87638 -0.00072 0.01640 -0.00457 0.01188 -2.86450 D4 1.23322 0.00003 0.01268 0.00193 0.01462 1.24784 D5 -3.04158 0.00001 0.00965 0.00075 0.01039 -3.03119 D6 -0.86922 -0.00066 0.01585 -0.00399 0.01186 -0.85735 D7 -2.87593 -0.00052 0.01078 -0.00316 0.00759 -2.86835 D8 -0.86755 -0.00053 0.00774 -0.00434 0.00336 -0.86419 D9 1.30481 -0.00120 0.01395 -0.00908 0.00483 1.30964 D10 1.05076 -0.00032 0.00543 0.00472 0.01018 1.06094 D11 -2.05661 -0.00084 0.01355 -0.01578 -0.00221 -2.05883 D12 -0.94773 -0.00029 0.00608 0.00584 0.01192 -0.93580 D13 2.22808 -0.00081 0.01420 -0.01467 -0.00047 2.22761 D14 -3.12619 0.00003 0.00989 0.01321 0.02310 -3.10309 D15 0.04962 -0.00050 0.01801 -0.00730 0.01071 0.06033 D16 -3.08963 -0.00030 -0.05318 -0.00574 -0.05893 3.13462 D17 0.09611 -0.00076 -0.06251 -0.00847 -0.07100 0.02511 D18 1.07627 0.00027 -0.05080 -0.00408 -0.05487 1.02140 D19 -2.02118 -0.00019 -0.06013 -0.00680 -0.06693 -2.08811 D20 -0.91671 -0.00031 -0.04701 -0.00860 -0.05560 -0.97232 D21 2.26903 -0.00077 -0.05635 -0.01132 -0.06767 2.20136 D22 -0.07388 0.00088 0.00631 0.02541 0.03171 -0.04217 D23 3.10487 0.00005 0.01164 -0.00790 0.00374 3.10862 D24 3.11397 0.00037 -0.00338 0.02232 0.01894 3.13291 D25 0.00953 -0.00045 0.00196 -0.01099 -0.00903 0.00051 D26 -0.04981 -0.00013 -0.00644 0.01897 0.01252 -0.03729 D27 3.10357 0.00059 -0.00470 0.02019 0.01549 3.11905 D28 3.12754 -0.00069 0.00203 -0.00254 -0.00049 3.12704 D29 -0.00227 0.00003 0.00377 -0.00131 0.00247 0.00020 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.166920 0.001800 NO RMS Displacement 0.036084 0.001200 NO Predicted change in Energy=-1.774390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564977 0.173772 0.134634 2 1 0 -0.216619 0.583207 1.080261 3 1 0 0.046013 0.635255 -0.635293 4 6 0 -0.307716 -1.342297 0.141832 5 1 0 0.686983 -1.514192 0.547300 6 1 0 -0.995076 -1.824541 0.830661 7 6 0 -0.371919 -2.041217 -1.200740 8 1 0 -0.179366 -3.100068 -1.152593 9 6 0 -2.004663 0.616498 -0.041717 10 1 0 -2.133850 1.685063 -0.078305 11 6 0 -3.068233 -0.154054 -0.126793 12 1 0 -3.006461 -1.223171 -0.109900 13 1 0 -4.050594 0.265112 -0.231107 14 6 0 -0.597650 -1.488530 -2.373315 15 1 0 -0.803114 -0.442491 -2.487055 16 1 0 -0.592983 -2.073105 -3.273677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087750 0.000000 3 H 1.085847 1.736321 0.000000 4 C 1.537759 2.143948 2.154011 0.000000 5 H 2.141710 2.345128 2.535645 1.087832 0.000000 6 H 2.159328 2.542744 3.046882 1.086052 1.733763 7 C 2.593583 3.480615 2.767291 1.514962 2.110610 8 H 3.538881 4.307382 3.777702 2.186725 2.480967 9 C 1.516510 2.111172 2.134937 2.598115 3.483065 10 H 2.188768 2.496425 2.482768 3.542335 4.310883 11 C 2.538130 3.183117 3.252708 3.017372 4.050435 12 H 2.823489 3.530255 3.612116 2.713077 3.762729 13 H 3.505943 4.064510 4.133106 4.090475 5.120203 14 C 3.009008 4.045302 2.818774 2.536023 3.190757 15 H 2.703654 3.757895 2.304686 2.822431 3.546300 16 H 4.082380 5.114139 3.834658 3.504449 4.068238 6 7 8 9 10 6 H 0.000000 7 C 2.135852 0.000000 8 H 2.495125 1.077293 0.000000 9 C 2.781902 3.327557 4.287029 0.000000 10 H 3.800046 4.271934 5.279355 1.076968 0.000000 11 C 2.829350 3.461915 4.251684 1.316119 2.063438 12 H 2.300428 2.966470 3.549989 2.095860 3.036490 13 H 3.850999 4.448819 5.211524 2.084509 2.390297 14 C 3.245969 1.315807 2.064504 3.441973 4.206979 15 H 3.599188 2.096774 3.038514 2.923159 3.478422 16 H 4.131471 2.084935 2.392641 4.435355 5.168027 11 12 13 14 15 11 C 0.000000 12 H 1.071033 0.000000 13 H 1.073134 1.822057 0.000000 14 C 3.596035 3.315996 4.425736 0.000000 15 H 3.284021 3.333926 4.016981 1.072078 0.000000 16 H 4.439876 4.068999 5.165227 1.073499 1.822589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559871 1.010170 -0.524746 2 1 0 -1.068306 1.970645 -0.478047 3 1 0 -0.128791 0.947025 -1.519355 4 6 0 0.571712 1.012674 0.516510 5 1 0 1.081429 1.971982 0.459110 6 1 0 0.147292 0.962764 1.514952 7 6 0 1.625681 -0.065130 0.366187 8 1 0 2.403121 -0.023920 1.110802 9 6 0 -1.618744 -0.064796 -0.372962 10 1 0 -2.370301 -0.052504 -1.144241 11 6 0 -1.711535 -0.958651 0.588589 12 1 0 -0.990328 -1.031919 1.377007 13 1 0 -2.517514 -1.666778 0.612451 14 6 0 1.691908 -0.985167 -0.572160 15 1 0 0.946330 -1.083286 -1.336253 16 1 0 2.502154 -1.688608 -0.604931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3257427 2.5427215 2.1623083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4374850777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687591510 A.U. after 13 cycles Convg = 0.1933D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578576 0.000973241 -0.000209571 2 1 0.000420504 -0.000304183 0.000067131 3 1 -0.000018495 0.000536150 -0.000012963 4 6 -0.000193836 -0.000622831 0.000679617 5 1 0.000106233 0.000309545 0.000041083 6 1 -0.000332407 -0.000155516 -0.000142613 7 6 0.000316663 -0.000000687 -0.000017481 8 1 -0.000309829 0.000070407 -0.000026172 9 6 0.000095388 -0.000829496 -0.000563912 10 1 0.000205030 0.000143182 0.000209205 11 6 0.001342437 0.000799922 -0.000003443 12 1 -0.000280251 -0.000846255 -0.000388846 13 1 -0.000293751 -0.000097033 0.000099606 14 6 0.000220560 0.000162269 0.000460028 15 1 -0.000481590 -0.000186857 -0.000198870 16 1 -0.000218081 0.000048142 0.000007201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342437 RMS 0.000420789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000856092 RMS 0.000334560 Search for a local minimum. Step number 10 out of a maximum of 79 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 8 9 10 DE= -1.66D-04 DEPred=-1.77D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.8348D+00 6.2090D-01 Trust test= 9.38D-01 RLast= 2.07D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00233 0.01019 0.01275 0.01695 Eigenvalues --- 0.02389 0.02692 0.02747 0.03411 0.03734 Eigenvalues --- 0.04411 0.05134 0.05432 0.05973 0.09845 Eigenvalues --- 0.10074 0.13371 0.15441 0.15667 0.15904 Eigenvalues --- 0.15985 0.16125 0.16267 0.18356 0.22022 Eigenvalues --- 0.22572 0.24864 0.28541 0.28813 0.35310 Eigenvalues --- 0.36883 0.37146 0.37160 0.37229 0.37231 Eigenvalues --- 0.37236 0.37248 0.37272 0.37616 0.40498 Eigenvalues --- 0.56482 0.63935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.97888636D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96817 0.03183 Iteration 1 RMS(Cart)= 0.02531521 RMS(Int)= 0.00042770 Iteration 2 RMS(Cart)= 0.00066679 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05555 0.00008 0.00007 -0.00009 -0.00002 2.05553 R2 2.05195 0.00023 -0.00002 0.00081 0.00079 2.05274 R3 2.90594 0.00041 0.00002 0.00149 0.00151 2.90746 R4 2.86579 -0.00079 -0.00006 -0.00175 -0.00181 2.86398 R5 2.05570 0.00006 0.00005 0.00003 0.00008 2.05578 R6 2.05234 0.00019 -0.00001 0.00089 0.00088 2.05322 R7 2.86286 -0.00004 0.00004 0.00211 0.00215 2.86502 R8 2.03579 -0.00013 0.00002 -0.00035 -0.00033 2.03546 R9 5.60582 -0.00045 -0.00381 0.02918 0.02537 5.63119 R10 2.48652 -0.00015 -0.00004 -0.00005 -0.00009 2.48642 R11 2.03517 0.00011 0.00003 0.00009 0.00012 2.03529 R12 2.48710 -0.00028 -0.00006 -0.00121 -0.00127 2.48584 R13 2.02396 0.00068 0.00016 0.00080 0.00096 2.02491 R14 2.02793 0.00022 0.00000 0.00069 0.00069 2.02862 R15 2.02593 -0.00007 -0.00002 -0.00038 -0.00041 2.02552 R16 2.02862 -0.00003 0.00001 -0.00010 -0.00009 2.02853 A1 1.85067 -0.00013 -0.00009 -0.00086 -0.00094 1.84973 A2 1.88962 -0.00057 -0.00020 -0.00124 -0.00144 1.88818 A3 1.87050 0.00067 0.00016 -0.00025 -0.00009 1.87041 A4 1.90518 0.00072 0.00040 0.00094 0.00134 1.90652 A5 1.90462 -0.00040 0.00015 0.00062 0.00077 1.90538 A6 2.03441 -0.00029 -0.00041 0.00059 0.00018 2.03460 A7 1.88652 -0.00047 0.00017 -0.00371 -0.00354 1.88298 A8 1.91225 0.00031 -0.00015 -0.00004 -0.00019 1.91206 A9 2.03041 0.00002 0.00016 0.00284 0.00300 2.03340 A10 1.84642 0.00015 0.00010 0.00090 0.00100 1.84742 A11 1.87147 0.00039 -0.00025 0.00030 0.00006 1.87153 A12 1.90753 -0.00038 -0.00003 -0.00048 -0.00051 1.90702 A13 1.98916 0.00009 -0.00028 0.00064 0.00034 1.98950 A14 2.21834 -0.00007 0.00028 0.00113 0.00139 2.21973 A15 2.07526 -0.00001 -0.00001 -0.00145 -0.00148 2.07378 A16 1.99050 -0.00051 -0.00002 -0.00185 -0.00189 1.98861 A17 2.21902 0.00052 -0.00014 0.00140 0.00125 2.22026 A18 2.07347 -0.00001 0.00015 0.00021 0.00033 2.07380 A19 2.13743 0.00086 -0.00037 0.00240 0.00203 2.13946 A20 2.11455 -0.00022 0.00012 -0.00016 -0.00004 2.11451 A21 2.03111 -0.00063 0.00025 -0.00224 -0.00199 2.02912 A22 2.13798 0.00029 0.00018 0.00093 0.00109 2.13907 A23 2.11524 -0.00007 -0.00012 0.00021 0.00007 2.11531 A24 2.02993 -0.00023 -0.00007 -0.00123 -0.00132 2.02861 D1 -0.75931 0.00001 -0.00047 0.00934 0.00887 -0.75043 D2 1.24485 0.00009 -0.00033 0.00838 0.00804 1.25289 D3 -2.86450 -0.00016 -0.00038 0.00989 0.00951 -2.85499 D4 1.24784 -0.00007 -0.00047 0.00816 0.00769 1.25553 D5 -3.03119 0.00001 -0.00033 0.00719 0.00686 -3.02433 D6 -0.85735 -0.00024 -0.00038 0.00871 0.00833 -0.84903 D7 -2.86835 -0.00023 -0.00024 0.01024 0.00999 -2.85835 D8 -0.86419 -0.00015 -0.00011 0.00927 0.00916 -0.85503 D9 1.30964 -0.00039 -0.00015 0.01078 0.01063 1.32028 D10 1.06094 -0.00005 -0.00032 -0.01223 -0.01255 1.04839 D11 -2.05883 -0.00001 0.00007 0.00068 0.00075 -2.05808 D12 -0.93580 -0.00004 -0.00038 -0.01141 -0.01179 -0.94759 D13 2.22761 0.00000 0.00001 0.00151 0.00152 2.22913 D14 -3.10309 -0.00047 -0.00074 -0.01365 -0.01438 -3.11747 D15 0.06033 -0.00042 -0.00034 -0.00073 -0.00108 0.05925 D16 3.13462 -0.00017 0.00188 -0.04698 -0.04510 3.08952 D17 0.02511 -0.00054 0.00226 -0.05896 -0.05670 -0.03159 D18 1.02140 0.00012 0.00175 -0.04427 -0.04253 0.97888 D19 -2.08811 -0.00024 0.00213 -0.05625 -0.05413 -2.14224 D20 -0.97232 -0.00006 0.00177 -0.04525 -0.04348 -1.01579 D21 2.20136 -0.00043 0.00215 -0.05723 -0.05508 2.14628 D22 -0.04217 -0.00022 -0.00101 -0.00069 -0.00170 -0.04387 D23 3.10862 0.00037 -0.00012 0.01132 0.01120 3.11982 D24 3.13291 -0.00060 -0.00060 -0.01323 -0.01383 3.11908 D25 0.00051 -0.00001 0.00029 -0.00122 -0.00093 -0.00042 D26 -0.03729 -0.00017 -0.00040 -0.00746 -0.00786 -0.04516 D27 3.11905 -0.00014 -0.00049 -0.00707 -0.00757 3.11149 D28 3.12704 -0.00012 0.00002 0.00602 0.00604 3.13308 D29 0.00020 -0.00009 -0.00008 0.00641 0.00634 0.00654 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.133224 0.001800 NO RMS Displacement 0.025391 0.001200 NO Predicted change in Energy=-4.238117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561923 0.173632 0.138897 2 1 0 -0.218355 0.577865 1.088492 3 1 0 0.055840 0.637582 -0.624704 4 6 0 -0.308317 -1.343876 0.143125 5 1 0 0.680137 -1.516275 0.563485 6 1 0 -1.007145 -1.827458 0.820109 7 6 0 -0.351892 -2.040906 -1.202541 8 1 0 -0.119203 -3.091696 -1.159181 9 6 0 -1.998537 0.620422 -0.043913 10 1 0 -2.124431 1.689884 -0.063807 11 6 0 -3.063935 -0.145363 -0.138276 12 1 0 -3.007768 -1.215414 -0.132650 13 1 0 -4.045099 0.278227 -0.239722 14 6 0 -0.615193 -1.497306 -2.371467 15 1 0 -0.873613 -0.462901 -2.481524 16 1 0 -0.600789 -2.081174 -3.272130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087739 0.000000 3 H 1.086263 1.736028 0.000000 4 C 1.538559 2.143572 2.156003 0.000000 5 H 2.139807 2.338449 2.537842 1.087872 0.000000 6 H 2.160239 2.545544 3.048580 1.086517 1.734823 7 C 2.597642 3.482043 2.770277 1.516102 2.111674 8 H 3.541663 4.304364 3.771448 2.187839 2.467483 9 C 1.515553 2.110260 2.134965 2.598132 3.479899 10 H 2.186673 2.489479 2.485061 3.541863 4.305642 11 C 2.537449 3.182034 3.253092 3.018120 4.048449 12 H 2.825835 3.533817 3.614056 2.716540 3.765072 13 H 3.505254 4.061761 4.134616 4.091617 5.117933 14 C 3.016089 4.054027 2.838874 2.537890 3.208143 15 H 2.714577 3.775920 2.350048 2.825679 3.577124 16 H 4.089103 5.121696 3.851188 3.506154 4.083114 6 7 8 9 10 6 H 0.000000 7 C 2.136827 0.000000 8 H 2.510842 1.077118 0.000000 9 C 2.778760 3.337143 4.307614 0.000000 10 H 3.794908 4.284554 5.299461 1.077030 0.000000 11 C 2.824593 3.475762 4.288889 1.315448 2.063091 12 H 2.298878 2.979897 3.594164 2.096834 3.037396 13 H 3.845298 4.466003 5.254945 2.084192 2.390122 14 C 3.232458 1.315757 2.063425 3.437429 4.214412 15 H 3.575000 2.097163 3.037810 2.894994 3.470502 16 H 4.120184 2.084891 2.391157 4.435505 5.180318 11 12 13 14 15 11 C 0.000000 12 H 1.071538 0.000000 13 H 1.073500 1.821670 0.000000 14 C 3.579277 3.288796 4.411475 0.000000 15 H 3.223221 3.261611 3.953894 1.071861 0.000000 16 H 4.431195 4.049620 5.159995 1.073454 1.821619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563757 1.012705 -0.523504 2 1 0 -1.072739 1.972531 -0.470162 3 1 0 -0.139120 0.954413 -1.521629 4 6 0 0.574074 1.014385 0.512113 5 1 0 1.073527 1.979323 0.458191 6 1 0 0.155152 0.952591 1.512715 7 6 0 1.639047 -0.052283 0.348965 8 1 0 2.441642 0.017233 1.063943 9 6 0 -1.620052 -0.062980 -0.368447 10 1 0 -2.382628 -0.039454 -1.128656 11 6 0 -1.707479 -0.959827 0.589898 12 1 0 -0.979096 -1.041997 1.371500 13 1 0 -2.517201 -1.664020 0.619302 14 6 0 1.681245 -1.001075 -0.561655 15 1 0 0.905622 -1.137714 -1.288722 16 1 0 2.496375 -1.698457 -0.600703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3247073 2.5489992 2.1543512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3947648746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687630896 A.U. after 10 cycles Convg = 0.9267D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331370 0.000463239 -0.000893411 2 1 0.000237484 -0.000266648 0.000142382 3 1 -0.000154452 0.000105828 -0.000099664 4 6 0.000486829 -0.000632167 0.000376388 5 1 -0.000057339 0.000032404 -0.000036977 6 1 -0.000058801 -0.000091398 -0.000250354 7 6 -0.000386138 0.000384291 0.000496933 8 1 0.000049541 0.000016140 0.000174829 9 6 0.000497149 0.000128170 0.000753885 10 1 0.000057237 0.000119841 -0.000281381 11 6 0.000096498 -0.000019074 -0.000412173 12 1 -0.000041075 -0.000487060 -0.000376548 13 1 -0.000044376 -0.000105138 0.000059329 14 6 -0.000555188 0.000233542 0.000360613 15 1 0.000098600 0.000175035 0.000015849 16 1 0.000105403 -0.000057005 -0.000029699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893411 RMS 0.000316394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001113732 RMS 0.000313534 Search for a local minimum. Step number 11 out of a maximum of 79 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 9 10 11 DE= -3.94D-05 DEPred=-4.24D-05 R= 9.29D-01 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.8348D+00 3.9514D-01 Trust test= 9.29D-01 RLast= 1.32D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00219 0.00946 0.01503 0.01612 Eigenvalues --- 0.02115 0.02712 0.02744 0.03521 0.03795 Eigenvalues --- 0.04186 0.05108 0.05448 0.05917 0.09706 Eigenvalues --- 0.10047 0.13406 0.14584 0.15667 0.15914 Eigenvalues --- 0.15991 0.16204 0.16291 0.17207 0.22019 Eigenvalues --- 0.22633 0.24461 0.27900 0.28723 0.35555 Eigenvalues --- 0.36894 0.37147 0.37158 0.37230 0.37231 Eigenvalues --- 0.37236 0.37242 0.37351 0.37781 0.39839 Eigenvalues --- 0.57344 0.63707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.45717047D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93805 0.15502 -0.09308 Iteration 1 RMS(Cart)= 0.01190012 RMS(Int)= 0.00008827 Iteration 2 RMS(Cart)= 0.00010805 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05553 0.00010 -0.00019 0.00009 -0.00010 2.05542 R2 2.05274 0.00003 0.00001 0.00027 0.00028 2.05302 R3 2.90746 0.00008 -0.00015 0.00176 0.00160 2.90905 R4 2.86398 -0.00021 0.00029 -0.00087 -0.00061 2.86337 R5 2.05578 -0.00007 -0.00015 -0.00043 -0.00058 2.05520 R6 2.05322 -0.00008 -0.00002 0.00008 0.00006 2.05328 R7 2.86502 -0.00104 -0.00025 0.00037 0.00010 2.86512 R8 2.03546 0.00000 -0.00005 -0.00022 -0.00027 2.03519 R9 5.63119 -0.00045 0.00956 -0.04418 -0.03459 5.59660 R10 2.48642 -0.00009 0.00013 0.00069 0.00082 2.48724 R11 2.03529 0.00012 -0.00009 0.00019 0.00010 2.03539 R12 2.48584 0.00064 0.00026 0.00028 0.00052 2.48636 R13 2.02491 0.00034 -0.00052 0.00086 0.00035 2.02526 R14 2.02862 -0.00001 -0.00005 0.00035 0.00029 2.02892 R15 2.02552 0.00014 0.00010 0.00001 0.00011 2.02563 R16 2.02853 0.00006 -0.00004 0.00014 0.00010 2.02863 A1 1.84973 0.00006 0.00031 -0.00006 0.00025 1.84998 A2 1.88818 -0.00048 0.00067 -0.00190 -0.00121 1.88697 A3 1.87041 0.00041 -0.00046 0.00186 0.00143 1.87184 A4 1.90652 0.00029 -0.00127 0.00095 -0.00028 1.90624 A5 1.90538 -0.00034 -0.00048 -0.00028 -0.00074 1.90464 A6 2.03460 0.00005 0.00120 -0.00056 0.00057 2.03516 A7 1.88298 0.00022 -0.00027 -0.00008 -0.00034 1.88264 A8 1.91206 0.00051 0.00044 -0.00146 -0.00102 1.91105 A9 2.03340 -0.00111 -0.00064 -0.00130 -0.00195 2.03145 A10 1.84742 -0.00009 -0.00036 0.00198 0.00162 1.84904 A11 1.87153 0.00050 0.00072 0.00131 0.00204 1.87357 A12 1.90702 0.00005 0.00012 -0.00005 0.00007 1.90709 A13 1.98950 0.00017 0.00080 0.00121 0.00201 1.99150 A14 2.21973 -0.00071 -0.00090 -0.00148 -0.00238 2.21735 A15 2.07378 0.00054 0.00012 0.00036 0.00046 2.07424 A16 1.98861 -0.00021 0.00017 -0.00046 -0.00025 1.98836 A17 2.22026 0.00033 0.00032 0.00025 0.00051 2.22077 A18 2.07380 -0.00012 -0.00045 0.00034 -0.00007 2.07373 A19 2.13946 0.00057 0.00095 0.00141 0.00233 2.14179 A20 2.11451 -0.00017 -0.00035 0.00028 -0.00006 2.11445 A21 2.02912 -0.00040 -0.00060 -0.00170 -0.00228 2.02684 A22 2.13907 -0.00002 -0.00059 0.00055 -0.00003 2.13903 A23 2.11531 -0.00004 0.00034 0.00029 0.00064 2.11595 A24 2.02861 0.00007 0.00030 -0.00089 -0.00059 2.02803 D1 -0.75043 -0.00008 0.00081 0.00397 0.00478 -0.74565 D2 1.25289 0.00020 0.00047 0.00551 0.00598 1.25887 D3 -2.85499 -0.00016 0.00052 0.00320 0.00370 -2.85129 D4 1.25553 -0.00011 0.00088 0.00339 0.00427 1.25981 D5 -3.02433 0.00017 0.00054 0.00492 0.00547 -3.01886 D6 -0.84903 -0.00019 0.00059 0.00261 0.00320 -0.84583 D7 -2.85835 -0.00028 0.00009 0.00339 0.00347 -2.85488 D8 -0.85503 0.00000 -0.00026 0.00493 0.00466 -0.85036 D9 1.32028 -0.00036 -0.00021 0.00262 0.00239 1.32266 D10 1.04839 0.00013 0.00173 -0.02163 -0.01991 1.02848 D11 -2.05808 -0.00016 -0.00025 -0.02650 -0.02675 -2.08483 D12 -0.94759 0.00002 0.00184 -0.02240 -0.02057 -0.96816 D13 2.22913 -0.00027 -0.00014 -0.02726 -0.02742 2.20171 D14 -3.11747 -0.00014 0.00304 -0.02303 -0.02000 -3.13747 D15 0.05925 -0.00043 0.00106 -0.02790 -0.02685 0.03240 D16 3.08952 -0.00002 -0.00269 0.00932 0.00663 3.09616 D17 -0.03159 -0.00010 -0.00310 0.00382 0.00073 -0.03086 D18 0.97888 0.00005 -0.00247 0.00928 0.00681 0.98569 D19 -2.14224 -0.00003 -0.00288 0.00378 0.00091 -2.14133 D20 -1.01579 -0.00013 -0.00248 0.00630 0.00381 -1.01198 D21 2.14628 -0.00021 -0.00289 0.00080 -0.00209 2.14419 D22 -0.04387 0.00015 0.00306 0.00374 0.00680 -0.03707 D23 3.11982 -0.00004 -0.00035 0.00608 0.00573 3.12555 D24 3.11908 0.00007 0.00262 -0.00199 0.00063 3.11971 D25 -0.00042 -0.00012 -0.00078 0.00034 -0.00044 -0.00085 D26 -0.04516 0.00000 0.00165 0.00050 0.00215 -0.04301 D27 3.11149 0.00009 0.00191 0.00120 0.00312 3.11460 D28 3.13308 -0.00030 -0.00042 -0.00455 -0.00499 3.12809 D29 0.00654 -0.00021 -0.00016 -0.00386 -0.00402 0.00252 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.063876 0.001800 NO RMS Displacement 0.011919 0.001200 NO Predicted change in Energy=-2.651031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560266 0.174918 0.138057 2 1 0 -0.209900 0.582221 1.083786 3 1 0 0.051743 0.636510 -0.631793 4 6 0 -0.304332 -1.343039 0.146500 5 1 0 0.685264 -1.512255 0.564673 6 1 0 -1.001905 -1.824602 0.826261 7 6 0 -0.352561 -2.042157 -1.197985 8 1 0 -0.125066 -3.093964 -1.155223 9 6 0 -1.998054 0.619719 -0.037574 10 1 0 -2.127130 1.689034 -0.041105 11 6 0 -3.060788 -0.147719 -0.150566 12 1 0 -3.003486 -1.217792 -0.166452 13 1 0 -4.043099 0.274684 -0.247408 14 6 0 -0.620982 -1.497500 -2.365742 15 1 0 -0.874173 -0.461612 -2.474567 16 1 0 -0.615491 -2.081205 -3.266671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087683 0.000000 3 H 1.086413 1.736265 0.000000 4 C 1.539404 2.143373 2.156651 0.000000 5 H 2.140069 2.336157 2.539699 1.087567 0.000000 6 H 2.160265 2.546838 3.048470 1.086548 1.735664 7 C 2.596838 3.480544 2.767543 1.516157 2.113016 8 H 3.542253 4.305194 3.771164 2.189145 2.473151 9 C 1.515232 2.111006 2.134255 2.599038 3.479685 10 H 2.186255 2.483180 2.490825 3.542775 4.304042 11 C 2.537717 3.191237 3.245681 3.019120 4.050485 12 H 2.828726 3.550671 3.604082 2.720121 3.772019 13 H 3.505519 4.069406 4.128729 4.092746 5.119574 14 C 3.011590 4.048885 2.830748 2.536825 3.208399 15 H 2.707307 3.767323 2.336452 2.823406 3.573887 16 H 4.084766 5.117110 3.843665 3.505916 4.085934 6 7 8 9 10 6 H 0.000000 7 C 2.136949 0.000000 8 H 2.511256 1.076978 0.000000 9 C 2.777270 3.337631 4.306816 0.000000 10 H 3.789998 4.290600 5.303450 1.077083 0.000000 11 C 2.829332 3.467055 4.278803 1.315725 2.063337 12 H 2.315172 2.961594 3.575331 2.098559 3.038642 13 H 3.848197 4.459979 5.246227 2.084536 2.390373 14 C 3.231250 1.316190 2.063973 3.435012 4.222134 15 H 3.573446 2.097584 3.038273 2.893323 3.480936 16 H 4.119132 2.085694 2.392574 4.430974 5.186909 11 12 13 14 15 11 C 0.000000 12 H 1.071724 0.000000 13 H 1.073656 1.820668 0.000000 14 C 3.561118 3.254449 4.397597 0.000000 15 H 3.206368 3.230043 3.942646 1.071919 0.000000 16 H 4.407715 4.007413 5.139519 1.073506 1.821380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564202 1.015136 -0.520251 2 1 0 -1.068480 1.977473 -0.468603 3 1 0 -0.141803 0.951712 -1.519174 4 6 0 0.576706 1.016532 0.513235 5 1 0 1.076298 1.980947 0.457433 6 1 0 0.159135 0.954227 1.514404 7 6 0 1.638423 -0.052905 0.346525 8 1 0 2.441280 0.009100 1.061687 9 6 0 -1.623533 -0.056367 -0.360168 10 1 0 -2.398066 -0.019994 -1.107752 11 6 0 -1.697041 -0.968403 0.585305 12 1 0 -0.955350 -1.068569 1.352412 13 1 0 -2.509240 -1.669813 0.618406 14 6 0 1.672679 -1.000787 -0.566001 15 1 0 0.896123 -1.129357 -1.293628 16 1 0 2.481915 -1.704964 -0.607069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3145852 2.5611164 2.1573504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4684932896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687667798 A.U. after 10 cycles Convg = 0.4067D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012458 0.000122350 -0.000698570 2 1 0.000113660 -0.000158608 0.000111788 3 1 -0.000094853 0.000138937 0.000044815 4 6 0.000222027 -0.000125311 0.000045088 5 1 0.000073566 -0.000121106 0.000000255 6 1 -0.000003844 -0.000122982 -0.000256463 7 6 -0.000966474 0.000710384 0.000049617 8 1 0.000164307 -0.000021087 0.000216695 9 6 0.000182839 -0.000222793 0.000365300 10 1 0.000013860 0.000074169 -0.000086130 11 6 -0.000084066 0.000091014 -0.000278481 12 1 0.000306452 -0.000300617 -0.000203306 13 1 0.000071466 0.000016667 0.000040084 14 6 -0.000211338 -0.000043496 0.000579801 15 1 -0.000015970 0.000047016 0.000042023 16 1 0.000240826 -0.000084537 0.000027484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966474 RMS 0.000261231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000879959 RMS 0.000198536 Search for a local minimum. Step number 12 out of a maximum of 79 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 9 10 11 12 DE= -3.69D-05 DEPred=-2.65D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 7.11D-02 DXNew= 3.8348D+00 2.1344D-01 Trust test= 1.39D+00 RLast= 7.11D-02 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00184 0.00618 0.01372 0.01605 Eigenvalues --- 0.02218 0.02712 0.02953 0.03680 0.03889 Eigenvalues --- 0.04503 0.05125 0.05443 0.05954 0.09975 Eigenvalues --- 0.10265 0.13342 0.14821 0.15869 0.15918 Eigenvalues --- 0.16008 0.16250 0.16478 0.16914 0.22131 Eigenvalues --- 0.22504 0.26487 0.27483 0.28960 0.34235 Eigenvalues --- 0.36881 0.37152 0.37208 0.37228 0.37232 Eigenvalues --- 0.37234 0.37262 0.37339 0.37896 0.38572 Eigenvalues --- 0.56254 0.64791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.82925041D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09361 -0.86642 -0.27109 0.04391 Iteration 1 RMS(Cart)= 0.02868425 RMS(Int)= 0.00045003 Iteration 2 RMS(Cart)= 0.00056010 RMS(Int)= 0.00009461 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05542 0.00007 -0.00003 0.00012 0.00009 2.05551 R2 2.05302 -0.00003 0.00046 0.00020 0.00066 2.05368 R3 2.90905 -0.00012 0.00212 0.00027 0.00232 2.91137 R4 2.86337 -0.00014 -0.00115 -0.00019 -0.00149 2.86188 R5 2.05520 0.00009 -0.00054 0.00020 -0.00034 2.05486 R6 2.05328 -0.00010 0.00025 -0.00016 0.00009 2.05337 R7 2.86512 -0.00088 0.00066 -0.00205 -0.00145 2.86367 R8 2.03519 0.00006 -0.00034 0.00027 -0.00006 2.03513 R9 5.59660 -0.00046 -0.03731 -0.04748 -0.08464 5.51197 R10 2.48724 -0.00061 0.00081 -0.00154 -0.00073 2.48651 R11 2.03539 0.00007 0.00017 0.00012 0.00029 2.03568 R12 2.48636 0.00016 0.00020 -0.00055 -0.00043 2.48593 R13 2.02526 0.00017 0.00082 0.00023 0.00110 2.02636 R14 2.02892 -0.00006 0.00048 -0.00013 0.00036 2.02927 R15 2.02563 0.00004 -0.00001 0.00007 0.00006 2.02570 R16 2.02863 0.00002 0.00011 0.00014 0.00025 2.02888 A1 1.84998 0.00000 -0.00006 0.00022 0.00011 1.85009 A2 1.88697 -0.00027 -0.00193 -0.00104 -0.00290 1.88407 A3 1.87184 0.00023 0.00176 -0.00004 0.00189 1.87372 A4 1.90624 0.00027 0.00056 0.00091 0.00162 1.90786 A5 1.90464 -0.00018 -0.00043 0.00085 0.00050 1.90514 A6 2.03516 -0.00005 0.00009 -0.00086 -0.00116 2.03400 A7 1.88264 0.00012 -0.00095 0.00168 0.00076 1.88340 A8 1.91105 0.00032 -0.00136 -0.00044 -0.00178 1.90927 A9 2.03145 -0.00037 -0.00124 0.00043 -0.00091 2.03054 A10 1.84904 -0.00004 0.00214 0.00082 0.00294 1.85198 A11 1.87357 0.00014 0.00190 -0.00062 0.00135 1.87492 A12 1.90709 -0.00015 -0.00008 -0.00175 -0.00185 1.90523 A13 1.99150 -0.00021 0.00188 -0.00164 0.00023 1.99173 A14 2.21735 -0.00007 -0.00191 0.00082 -0.00110 2.21625 A15 2.07424 0.00027 0.00016 0.00069 0.00084 2.07508 A16 1.98836 -0.00016 -0.00073 0.00019 -0.00037 1.98798 A17 2.22077 0.00029 0.00065 -0.00026 0.00000 2.22077 A18 2.07373 -0.00013 0.00020 0.00017 0.00054 2.07427 A19 2.14179 0.00019 0.00250 -0.00191 0.00041 2.14220 A20 2.11445 -0.00014 0.00009 0.00054 0.00072 2.11517 A21 2.02684 -0.00005 -0.00260 0.00142 -0.00109 2.02575 A22 2.13903 0.00003 0.00046 0.00031 0.00076 2.13980 A23 2.11595 -0.00016 0.00055 -0.00061 -0.00007 2.11588 A24 2.02803 0.00013 -0.00104 0.00043 -0.00062 2.02741 D1 -0.74565 -0.00008 0.00660 -0.00144 0.00511 -0.74054 D2 1.25887 0.00010 0.00791 0.00020 0.00808 1.26695 D3 -2.85129 -0.00012 0.00569 -0.00221 0.00337 -2.84792 D4 1.25981 -0.00009 0.00578 -0.00126 0.00453 1.26434 D5 -3.01886 0.00010 0.00709 0.00038 0.00750 -3.01136 D6 -0.84583 -0.00012 0.00487 -0.00203 0.00279 -0.84304 D7 -2.85488 -0.00013 0.00573 0.00000 0.00569 -2.84920 D8 -0.85036 0.00005 0.00704 0.00165 0.00865 -0.84171 D9 1.32266 -0.00017 0.00481 -0.00077 0.00395 1.32661 D10 1.02848 0.00007 -0.02507 -0.01770 -0.04276 0.98572 D11 -2.08483 -0.00005 -0.02899 -0.02207 -0.05108 -2.13591 D12 -0.96816 0.00004 -0.02570 -0.01836 -0.04412 -1.01228 D13 2.20171 -0.00008 -0.02962 -0.02273 -0.05244 2.14928 D14 -3.13747 -0.00014 -0.02615 -0.01966 -0.04585 3.09987 D15 0.03240 -0.00026 -0.03007 -0.02403 -0.05416 -0.02176 D16 3.09616 -0.00011 -0.00040 -0.02161 -0.02198 3.07417 D17 -0.03086 -0.00004 -0.00896 -0.01072 -0.01965 -0.05051 D18 0.98569 -0.00014 0.00019 -0.02360 -0.02341 0.96228 D19 -2.14133 -0.00006 -0.00837 -0.01270 -0.02108 -2.16241 D20 -1.01198 -0.00009 -0.00327 -0.02335 -0.02664 -1.03862 D21 2.14419 -0.00002 -0.01183 -0.01246 -0.02431 2.11988 D22 -0.03707 -0.00005 0.00565 -0.00464 0.00101 -0.03606 D23 3.12555 -0.00022 0.00864 -0.01282 -0.00417 3.12138 D24 3.11971 0.00003 -0.00328 0.00673 0.00344 3.12315 D25 -0.00085 -0.00014 -0.00029 -0.00145 -0.00174 -0.00259 D26 -0.04301 0.00004 0.00002 0.00656 0.00653 -0.03647 D27 3.11460 0.00004 0.00101 0.00205 0.00308 3.11768 D28 3.12809 -0.00009 -0.00406 0.00199 -0.00214 3.12596 D29 0.00252 -0.00009 -0.00307 -0.00251 -0.00559 -0.00307 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.144964 0.001800 NO RMS Displacement 0.028772 0.001200 NO Predicted change in Energy=-3.943479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554715 0.178407 0.139874 2 1 0 -0.196103 0.586507 1.082218 3 1 0 0.051439 0.638603 -0.635912 4 6 0 -0.298832 -1.340776 0.152375 5 1 0 0.691572 -1.509668 0.568292 6 1 0 -0.997484 -1.818741 0.833641 7 6 0 -0.353308 -2.042898 -1.189436 8 1 0 -0.105121 -3.090056 -1.148554 9 6 0 -1.993569 0.620930 -0.025689 10 1 0 -2.128866 1.688966 0.012187 11 6 0 -3.049694 -0.147434 -0.183019 12 1 0 -2.985566 -1.216128 -0.243164 13 1 0 -4.034434 0.271852 -0.270369 14 6 0 -0.646932 -1.504071 -2.353393 15 1 0 -0.918342 -0.472575 -2.460324 16 1 0 -0.640269 -2.087678 -3.254533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087731 0.000000 3 H 1.086760 1.736653 0.000000 4 C 1.540633 2.142331 2.159173 0.000000 5 H 2.141581 2.333674 2.544591 1.087387 0.000000 6 H 2.160083 2.547395 3.049322 1.086595 1.737483 7 C 2.596503 3.478346 2.767789 1.515387 2.113224 8 H 3.541897 4.301365 3.766989 2.188589 2.465747 9 C 1.514444 2.111759 2.134184 2.598486 3.478828 10 H 2.185416 2.468999 2.505399 3.542317 4.300625 11 C 2.536800 3.206630 3.231097 3.017249 4.051816 12 H 2.828513 3.575924 3.580178 2.718552 3.777032 13 H 3.505065 4.081824 4.118554 4.090722 5.119795 14 C 3.009255 4.046873 2.833462 2.535096 3.213699 15 H 2.705002 3.767345 2.345990 2.822014 3.583281 16 H 4.082212 5.114289 3.842946 3.504492 4.089240 6 7 8 9 10 6 H 0.000000 7 C 2.134959 0.000000 8 H 2.518263 1.076944 0.000000 9 C 2.771756 3.337775 4.312596 0.000000 10 H 3.776085 4.303872 5.318074 1.077237 0.000000 11 C 2.835213 3.446180 4.273382 1.315498 2.063587 12 H 2.339898 2.916807 3.553632 2.099080 3.039524 13 H 3.848699 4.444485 5.245296 2.084912 2.391493 14 C 3.221659 1.315806 2.064108 3.427428 4.241176 15 H 3.559303 2.097698 3.038630 2.877380 3.500134 16 H 4.112553 2.085420 2.392967 4.426444 5.210606 11 12 13 14 15 11 C 0.000000 12 H 1.072304 0.000000 13 H 1.073846 1.820700 0.000000 14 C 3.510591 3.163098 4.355234 0.000000 15 H 3.136000 3.121232 3.880735 1.071952 0.000000 16 H 4.359365 3.915145 5.098330 1.073636 1.821167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570250 1.022182 -0.513301 2 1 0 -1.069119 1.987132 -0.457073 3 1 0 -0.158068 0.956028 -1.516683 4 6 0 0.580365 1.022144 0.511216 5 1 0 1.079600 1.986425 0.453445 6 1 0 0.169710 0.954869 1.514971 7 6 0 1.638514 -0.048039 0.333938 8 1 0 2.458725 0.024848 1.028019 9 6 0 -1.630474 -0.045292 -0.340196 10 1 0 -2.434965 0.018777 -1.053729 11 6 0 -1.667884 -0.989086 0.575440 12 1 0 -0.894341 -1.118660 1.306657 13 1 0 -2.482705 -1.686984 0.621783 14 6 0 1.651498 -1.006745 -0.567207 15 1 0 0.858802 -1.144332 -1.275574 16 1 0 2.461746 -1.709086 -0.621149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2952602 2.5953742 2.1623114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7129596986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687705184 A.U. after 10 cycles Convg = 0.8449D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000480621 -0.000538865 -0.000072978 2 1 -0.000119497 0.000018588 -0.000007088 3 1 -0.000131132 -0.000057085 0.000093607 4 6 -0.000348350 0.000448097 -0.000278410 5 1 0.000032304 -0.000167255 0.000009294 6 1 0.000144922 -0.000040645 0.000062391 7 6 -0.000291762 0.000499099 0.000153550 8 1 -0.000000671 -0.000090360 0.000151257 9 6 0.000265604 0.000331964 -0.000039285 10 1 -0.000066665 -0.000035765 -0.000026610 11 6 -0.000823271 -0.000586104 0.000297334 12 1 0.000428997 0.000223743 -0.000145534 13 1 0.000234076 0.000123746 -0.000057020 14 6 0.000198669 0.000047917 -0.000415146 15 1 -0.000040163 -0.000040790 0.000164347 16 1 0.000036317 -0.000136286 0.000110291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823271 RMS 0.000262926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479002 RMS 0.000148958 Search for a local minimum. Step number 13 out of a maximum of 79 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 9 10 11 12 13 DE= -3.74D-05 DEPred=-3.94D-05 R= 9.48D-01 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.8348D+00 4.7413D-01 Trust test= 9.48D-01 RLast= 1.58D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00197 0.00646 0.01350 0.01584 Eigenvalues --- 0.02175 0.02711 0.02915 0.03635 0.03990 Eigenvalues --- 0.04459 0.05155 0.05479 0.05874 0.09987 Eigenvalues --- 0.10095 0.13371 0.14795 0.15896 0.15983 Eigenvalues --- 0.16002 0.16140 0.16287 0.17206 0.22035 Eigenvalues --- 0.22606 0.26186 0.27646 0.29450 0.34236 Eigenvalues --- 0.36879 0.37153 0.37161 0.37231 0.37233 Eigenvalues --- 0.37234 0.37251 0.37374 0.37956 0.39494 Eigenvalues --- 0.56183 0.64528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.65321840D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94784 0.21704 -0.33190 0.01779 0.14923 Iteration 1 RMS(Cart)= 0.01104112 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00010728 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05551 -0.00004 0.00029 -0.00037 -0.00008 2.05543 R2 2.05368 -0.00016 -0.00022 -0.00016 -0.00038 2.05330 R3 2.91137 -0.00048 -0.00002 -0.00136 -0.00138 2.90999 R4 2.86188 0.00014 0.00000 0.00020 0.00018 2.86207 R5 2.05486 0.00006 0.00014 0.00009 0.00024 2.05510 R6 2.05337 -0.00004 -0.00019 -0.00004 -0.00023 2.05313 R7 2.86367 -0.00020 -0.00007 -0.00056 -0.00065 2.86302 R8 2.03513 0.00009 0.00012 0.00015 0.00027 2.03540 R9 5.51197 -0.00018 -0.02338 -0.01474 -0.03809 5.47387 R10 2.48651 0.00003 -0.00001 -0.00015 -0.00017 2.48635 R11 2.03568 -0.00003 0.00011 -0.00019 -0.00007 2.03561 R12 2.48593 0.00035 0.00003 0.00042 0.00044 2.48637 R13 2.02636 -0.00025 0.00057 -0.00092 -0.00034 2.02602 R14 2.02927 -0.00016 -0.00007 -0.00038 -0.00044 2.02883 R15 2.02570 -0.00005 -0.00003 0.00003 -0.00001 2.02569 R16 2.02888 -0.00002 0.00008 -0.00012 -0.00004 2.02884 A1 1.85009 0.00002 -0.00022 0.00066 0.00043 1.85052 A2 1.88407 0.00009 -0.00075 0.00085 0.00012 1.88419 A3 1.87372 -0.00012 0.00089 -0.00111 -0.00018 1.87354 A4 1.90786 0.00001 0.00154 0.00005 0.00161 1.90947 A5 1.90514 0.00005 0.00042 -0.00015 0.00027 1.90541 A6 2.03400 -0.00004 -0.00181 -0.00021 -0.00208 2.03192 A7 1.88340 0.00010 0.00127 -0.00039 0.00089 1.88429 A8 1.90927 -0.00008 -0.00073 0.00058 -0.00015 1.90912 A9 2.03054 0.00022 -0.00004 0.00078 0.00072 2.03126 A10 1.85198 -0.00005 0.00043 -0.00116 -0.00073 1.85125 A11 1.87492 -0.00023 -0.00090 -0.00010 -0.00099 1.87393 A12 1.90523 0.00001 0.00005 0.00008 0.00012 1.90535 A13 1.99173 -0.00038 -0.00106 -0.00046 -0.00150 1.99023 A14 2.21625 0.00047 0.00073 0.00089 0.00164 2.21789 A15 2.07508 -0.00009 0.00024 -0.00040 -0.00014 2.07494 A16 1.98798 0.00012 0.00020 0.00082 0.00105 1.98903 A17 2.22077 -0.00008 -0.00076 -0.00074 -0.00156 2.21921 A18 2.07427 -0.00003 0.00059 -0.00009 0.00052 2.07478 A19 2.14220 -0.00023 -0.00170 -0.00055 -0.00228 2.13992 A20 2.11517 -0.00009 0.00053 -0.00068 -0.00015 2.11503 A21 2.02575 0.00031 0.00117 0.00116 0.00234 2.02809 A22 2.13980 -0.00009 0.00060 -0.00085 -0.00024 2.13956 A23 2.11588 -0.00014 -0.00046 -0.00031 -0.00076 2.11512 A24 2.02741 0.00022 -0.00019 0.00115 0.00096 2.02837 D1 -0.74054 -0.00003 -0.00314 0.00006 -0.00309 -0.74363 D2 1.26695 -0.00008 -0.00233 -0.00121 -0.00355 1.26340 D3 -2.84792 0.00005 -0.00293 -0.00003 -0.00297 -2.85088 D4 1.26434 0.00004 -0.00300 0.00132 -0.00168 1.26266 D5 -3.01136 0.00000 -0.00219 0.00005 -0.00214 -3.01350 D6 -0.84304 0.00012 -0.00278 0.00123 -0.00155 -0.84459 D7 -2.84920 0.00009 -0.00253 0.00099 -0.00154 -2.85074 D8 -0.84171 0.00004 -0.00171 -0.00028 -0.00200 -0.84371 D9 1.32661 0.00017 -0.00231 0.00090 -0.00142 1.32519 D10 0.98572 0.00001 -0.00047 -0.00732 -0.00780 0.97793 D11 -2.13591 0.00005 -0.00154 -0.00664 -0.00819 -2.14409 D12 -1.01228 0.00002 -0.00090 -0.00743 -0.00834 -1.02063 D13 2.14928 0.00006 -0.00197 -0.00675 -0.00873 2.14054 D14 3.09987 0.00000 -0.00195 -0.00721 -0.00917 3.09070 D15 -0.02176 0.00004 -0.00302 -0.00653 -0.00956 -0.03132 D16 3.07417 0.00003 0.01857 0.00247 0.02103 3.09521 D17 -0.05051 0.00008 0.02121 0.00050 0.02172 -0.02880 D18 0.96228 -0.00006 0.01763 0.00254 0.02016 0.98244 D19 -2.16241 -0.00002 0.02028 0.00057 0.02085 -2.14156 D20 -1.03862 0.00011 0.01758 0.00390 0.02147 -1.01715 D21 2.11988 0.00016 0.02022 0.00193 0.02216 2.14204 D22 -0.03606 -0.00009 -0.00338 -0.00013 -0.00350 -0.03956 D23 3.12138 -0.00001 -0.00127 0.00054 -0.00072 3.12065 D24 3.12315 -0.00004 -0.00059 -0.00218 -0.00278 3.12038 D25 -0.00259 0.00004 0.00152 -0.00152 0.00000 -0.00260 D26 -0.03647 -0.00013 -0.00054 -0.00334 -0.00389 -0.04036 D27 3.11768 0.00006 -0.00069 0.00351 0.00282 3.12050 D28 3.12596 -0.00009 -0.00165 -0.00264 -0.00430 3.12166 D29 -0.00307 0.00010 -0.00180 0.00421 0.00241 -0.00067 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.053118 0.001800 NO RMS Displacement 0.011049 0.001200 NO Predicted change in Energy=-7.810749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554852 0.180878 0.138512 2 1 0 -0.193178 0.589920 1.079226 3 1 0 0.047007 0.641546 -0.640052 4 6 0 -0.299270 -1.337608 0.151611 5 1 0 0.693700 -1.507038 0.561472 6 1 0 -0.993379 -1.814202 0.838263 7 6 0 -0.361903 -2.042432 -1.188040 8 1 0 -0.133230 -3.093938 -1.141573 9 6 0 -1.995414 0.620445 -0.020862 10 1 0 -2.134816 1.687603 0.024909 11 6 0 -3.048580 -0.151592 -0.181945 12 1 0 -2.977025 -1.218936 -0.253393 13 1 0 -4.034793 0.264119 -0.266838 14 6 0 -0.640165 -1.503513 -2.355624 15 1 0 -0.894430 -0.468212 -2.467756 16 1 0 -0.639897 -2.091803 -3.253716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087689 0.000000 3 H 1.086559 1.736741 0.000000 4 C 1.539901 2.141749 2.159557 0.000000 5 H 2.141691 2.334921 2.545248 1.087513 0.000000 6 H 2.159236 2.545228 3.049346 1.086471 1.737009 7 C 2.596166 3.478252 2.769699 1.515046 2.112283 8 H 3.541299 4.301900 3.773307 2.187370 2.470309 9 C 1.514541 2.111677 2.134320 2.596271 3.478021 10 H 2.186187 2.467074 2.509335 3.540789 4.300481 11 C 2.536120 3.208381 3.228248 3.012739 4.049020 12 H 2.824887 3.577378 3.571507 2.710808 3.771105 13 H 3.504458 4.083631 4.116167 4.085922 5.116810 14 C 3.010841 4.047277 2.831372 2.535737 3.207594 15 H 2.707261 3.767291 2.336315 2.823322 3.574569 16 H 4.084057 5.115230 3.843731 3.504438 4.083637 6 7 8 9 10 6 H 0.000000 7 C 2.134656 0.000000 8 H 2.509448 1.077086 0.000000 9 C 2.769418 3.334903 4.303528 0.000000 10 H 3.771878 4.304373 5.313206 1.077198 0.000000 11 C 2.833540 3.435948 4.251770 1.315730 2.064071 12 H 2.341133 2.896648 3.520179 2.097845 3.038871 13 H 3.845890 4.433837 5.221484 2.084836 2.391932 14 C 3.228344 1.315719 2.064063 3.434969 4.252546 15 H 3.570888 2.097481 3.038523 2.895623 3.521289 16 H 4.116589 2.084883 2.392099 4.432275 5.221884 11 12 13 14 15 11 C 0.000000 12 H 1.072123 0.000000 13 H 1.073610 1.821677 0.000000 14 C 3.514689 3.156149 4.360167 0.000000 15 H 3.156825 3.131164 3.904130 1.071948 0.000000 16 H 4.359122 3.902050 5.098737 1.073617 1.821693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573645 1.021435 0.512790 2 1 0 1.073940 1.985585 0.456344 3 1 0 0.161455 0.955621 1.515973 4 6 0 -0.574711 1.021687 -0.513159 5 1 0 -1.075428 1.985368 -0.455835 6 1 0 -0.162205 0.956310 -1.516147 7 6 0 -1.632736 -0.048753 -0.339651 8 1 0 -2.440635 0.013938 -1.049218 9 6 0 1.632393 -0.047523 0.338957 10 1 0 2.441690 0.019080 1.046740 11 6 0 1.661857 -0.995944 -0.572512 12 1 0 0.880078 -1.128222 -1.294158 13 1 0 2.474001 -1.696541 -0.619675 14 6 0 -1.660787 -0.995693 0.573384 15 1 0 -0.879435 -1.124396 1.295878 16 1 0 -2.471423 -1.697997 0.621251 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2963166 2.5946865 2.1647437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7478712691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687714896 A.U. after 13 cycles Convg = 0.1819D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166976 -0.000317976 0.000127696 2 1 -0.000036678 0.000029304 -0.000035166 3 1 -0.000007881 -0.000018316 0.000040196 4 6 -0.000069027 0.000279526 -0.000223444 5 1 0.000048667 -0.000097231 0.000020156 6 1 0.000037660 -0.000025722 0.000031704 7 6 -0.000221157 0.000067467 0.000230047 8 1 0.000117976 -0.000004874 0.000026462 9 6 0.000016701 0.000170442 -0.000037696 10 1 -0.000040526 -0.000027708 -0.000007051 11 6 -0.000178294 -0.000225870 -0.000150272 12 1 0.000106223 0.000120727 0.000050123 13 1 0.000038019 0.000045996 0.000078710 14 6 -0.000062921 0.000006216 -0.000247332 15 1 0.000041867 0.000014792 0.000050784 16 1 0.000042394 -0.000016773 0.000045082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317976 RMS 0.000118187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000214992 RMS 0.000059123 Search for a local minimum. Step number 14 out of a maximum of 79 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 9 10 11 12 13 14 DE= -9.71D-06 DEPred=-7.81D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 6.90D-02 DXNew= 3.8348D+00 2.0695D-01 Trust test= 1.24D+00 RLast= 6.90D-02 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00184 0.00593 0.01382 0.01677 Eigenvalues --- 0.02185 0.02811 0.02924 0.03677 0.04089 Eigenvalues --- 0.04514 0.05117 0.05471 0.05988 0.09805 Eigenvalues --- 0.10047 0.13486 0.14769 0.15371 0.15898 Eigenvalues --- 0.16003 0.16111 0.16333 0.17038 0.21862 Eigenvalues --- 0.22706 0.25185 0.27669 0.28604 0.34178 Eigenvalues --- 0.36928 0.37112 0.37179 0.37228 0.37232 Eigenvalues --- 0.37240 0.37252 0.37380 0.37864 0.39084 Eigenvalues --- 0.56099 0.64573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.36521297D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99152 0.10040 -0.35974 0.19091 0.07692 Iteration 1 RMS(Cart)= 0.00171684 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05543 -0.00003 0.00004 -0.00011 -0.00007 2.05536 R2 2.05330 -0.00004 -0.00007 -0.00006 -0.00013 2.05316 R3 2.90999 -0.00021 -0.00032 -0.00060 -0.00090 2.90909 R4 2.86207 0.00012 0.00016 0.00034 0.00053 2.86260 R5 2.05510 0.00007 0.00012 0.00011 0.00023 2.05533 R6 2.05313 0.00001 -0.00007 0.00011 0.00004 2.05317 R7 2.86302 -0.00011 -0.00032 -0.00015 -0.00046 2.86257 R8 2.03540 0.00003 0.00009 0.00004 0.00012 2.03552 R9 5.47387 -0.00004 -0.00014 -0.00400 -0.00418 5.46969 R10 2.48635 0.00013 -0.00028 0.00048 0.00021 2.48655 R11 2.03561 -0.00002 -0.00001 -0.00006 -0.00007 2.03554 R12 2.48637 0.00008 -0.00009 0.00031 0.00024 2.48661 R13 2.02602 -0.00013 -0.00006 -0.00020 -0.00028 2.02574 R14 2.02883 -0.00002 -0.00010 -0.00003 -0.00012 2.02871 R15 2.02569 0.00000 0.00001 0.00001 0.00002 2.02571 R16 2.02884 -0.00003 0.00000 -0.00009 -0.00008 2.02876 A1 1.85052 -0.00001 0.00001 -0.00005 -0.00003 1.85050 A2 1.88419 0.00005 0.00017 0.00032 0.00047 1.88466 A3 1.87354 -0.00004 -0.00020 0.00028 0.00004 1.87358 A4 1.90947 -0.00003 0.00011 -0.00011 -0.00003 1.90943 A5 1.90541 0.00001 0.00018 -0.00043 -0.00026 1.90515 A6 2.03192 0.00001 -0.00026 0.00000 -0.00017 2.03176 A7 1.88429 0.00004 0.00043 0.00013 0.00055 1.88484 A8 1.90912 -0.00001 0.00012 0.00018 0.00030 1.90941 A9 2.03126 0.00008 0.00020 0.00006 0.00028 2.03154 A10 1.85125 -0.00002 -0.00023 -0.00044 -0.00067 1.85058 A11 1.87393 -0.00007 -0.00042 -0.00015 -0.00058 1.87335 A12 1.90535 -0.00002 -0.00015 0.00016 0.00002 1.90537 A13 1.99023 -0.00010 -0.00053 -0.00017 -0.00070 1.98953 A14 2.21789 0.00012 0.00042 0.00022 0.00064 2.21852 A15 2.07494 -0.00002 0.00007 -0.00006 0.00001 2.07495 A16 1.98903 0.00007 0.00017 0.00034 0.00047 1.98950 A17 2.21921 -0.00006 -0.00022 -0.00036 -0.00050 2.21872 A18 2.07478 -0.00002 0.00004 0.00000 0.00000 2.07479 A19 2.13992 -0.00007 -0.00072 -0.00001 -0.00069 2.13923 A20 2.11503 -0.00003 0.00009 -0.00027 -0.00020 2.11482 A21 2.02809 0.00010 0.00064 0.00031 0.00093 2.02902 A22 2.13956 -0.00004 0.00000 -0.00032 -0.00032 2.13924 A23 2.11512 -0.00003 -0.00018 -0.00005 -0.00022 2.11489 A24 2.02837 0.00007 0.00019 0.00036 0.00055 2.02892 D1 -0.74363 -0.00001 -0.00147 -0.00177 -0.00323 -0.74686 D2 1.26340 -0.00002 -0.00145 -0.00213 -0.00357 1.25982 D3 -2.85088 0.00000 -0.00139 -0.00172 -0.00308 -2.85397 D4 1.26266 0.00000 -0.00131 -0.00172 -0.00302 1.25964 D5 -3.01350 -0.00001 -0.00129 -0.00208 -0.00337 -3.01686 D6 -0.84459 0.00001 -0.00123 -0.00166 -0.00288 -0.84747 D7 -2.85074 -0.00001 -0.00116 -0.00238 -0.00354 -2.85428 D8 -0.84371 -0.00002 -0.00114 -0.00274 -0.00388 -0.84759 D9 1.32519 0.00000 -0.00108 -0.00233 -0.00339 1.32180 D10 0.97793 -0.00002 0.00243 -0.00004 0.00239 0.98032 D11 -2.14409 0.00000 0.00248 0.00129 0.00378 -2.14032 D12 -1.02063 0.00000 0.00243 0.00009 0.00253 -1.01809 D13 2.14054 0.00002 0.00248 0.00142 0.00392 2.14446 D14 3.09070 0.00002 0.00233 0.00059 0.00292 3.09363 D15 -0.03132 0.00005 0.00238 0.00192 0.00431 -0.02701 D16 3.09521 -0.00004 -0.00051 -0.00024 -0.00075 3.09446 D17 -0.02880 0.00003 0.00218 0.00043 0.00260 -0.02619 D18 0.98244 -0.00008 -0.00087 -0.00033 -0.00120 0.98124 D19 -2.14156 -0.00002 0.00181 0.00034 0.00215 -2.13941 D20 -1.01715 -0.00001 -0.00031 0.00018 -0.00012 -1.01726 D21 2.14204 0.00006 0.00237 0.00085 0.00323 2.14527 D22 -0.03956 0.00000 -0.00157 0.00013 -0.00143 -0.04100 D23 3.12065 -0.00006 -0.00277 0.00090 -0.00187 3.11878 D24 3.12038 0.00007 0.00123 0.00083 0.00207 3.12244 D25 -0.00260 0.00001 0.00003 0.00160 0.00163 -0.00097 D26 -0.04036 0.00003 0.00066 -0.00125 -0.00058 -0.04095 D27 3.12050 -0.00007 0.00001 -0.00276 -0.00276 3.11774 D28 3.12166 0.00005 0.00071 0.00013 0.00086 3.12251 D29 -0.00067 -0.00005 0.00006 -0.00138 -0.00132 -0.00199 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007443 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-1.272888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554696 0.180700 0.139336 2 1 0 -0.194781 0.589250 1.080894 3 1 0 0.048432 0.641913 -0.637822 4 6 0 -0.299459 -1.337367 0.151456 5 1 0 0.694095 -1.507757 0.559822 6 1 0 -0.992338 -1.814365 0.839101 7 6 0 -0.363825 -2.041863 -1.188013 8 1 0 -0.134419 -3.093268 -1.141352 9 6 0 -1.995194 0.620495 -0.022630 10 1 0 -2.134820 1.687677 0.020970 11 6 0 -3.048295 -0.152170 -0.182157 12 1 0 -2.975856 -1.219504 -0.250580 13 1 0 -4.034588 0.263261 -0.266665 14 6 0 -0.640717 -1.502915 -2.356032 15 1 0 -0.893750 -0.467313 -2.468278 16 1 0 -0.640015 -2.091534 -3.253854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087651 0.000000 3 H 1.086488 1.736638 0.000000 4 C 1.539422 2.141650 2.159060 0.000000 5 H 2.141769 2.336461 2.544074 1.087632 0.000000 6 H 2.159047 2.543998 3.049230 1.086491 1.736681 7 C 2.595780 3.478400 2.770437 1.514805 2.111727 8 H 3.540573 4.301506 3.773401 2.186727 2.468659 9 C 1.514822 2.111925 2.134321 2.595967 3.478646 10 H 2.186728 2.468549 2.508828 3.540688 4.301618 11 C 2.536177 3.207420 3.229228 3.011991 4.048904 12 H 2.823937 3.574744 3.572275 2.708990 3.769400 13 H 3.504468 4.082438 4.117303 4.085098 5.116642 14 C 3.011448 4.048268 2.833277 2.536012 3.206860 15 H 2.708233 3.768489 2.338516 2.823683 3.573957 16 H 4.084613 5.116139 3.845688 3.504409 4.082251 6 7 8 9 10 6 H 0.000000 7 C 2.134473 0.000000 8 H 2.508747 1.077152 0.000000 9 C 2.770711 3.332811 4.301866 0.000000 10 H 3.773447 4.302038 5.311312 1.077161 0.000000 11 C 2.834222 3.433520 4.249797 1.315857 2.064155 12 H 2.340002 2.894436 3.518270 2.097440 3.038550 13 H 3.846366 4.431363 5.219452 2.084778 2.391823 14 C 3.229475 1.315827 2.064220 3.433401 4.249984 15 H 3.572538 2.097405 3.038578 2.894426 3.518607 16 H 4.117431 2.084814 2.392020 4.430849 5.219325 11 12 13 14 15 11 C 0.000000 12 H 1.071975 0.000000 13 H 1.073545 1.822022 0.000000 14 C 3.513784 3.156917 4.359266 0.000000 15 H 3.157171 3.133551 3.904574 1.071960 0.000000 16 H 4.358471 3.903363 5.098185 1.073572 1.821979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573979 1.022053 0.512571 2 1 0 1.075592 1.985405 0.454935 3 1 0 0.162080 0.957909 1.515906 4 6 0 -0.574386 1.022068 -0.512651 5 1 0 -1.076557 1.985085 -0.454628 6 1 0 -0.162442 0.958474 -1.516006 7 6 0 -1.631335 -0.049242 -0.340065 8 1 0 -2.439509 0.014557 -1.049319 9 6 0 1.631374 -0.048828 0.339904 10 1 0 2.439835 0.015654 1.048783 11 6 0 1.660872 -0.995863 -0.573188 12 1 0 0.879953 -1.124953 -1.296120 13 1 0 2.472898 -1.696448 -0.621076 14 6 0 -1.660564 -0.995851 0.573433 15 1 0 -0.879796 -1.124176 1.296643 16 1 0 -2.471705 -1.697533 0.620852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2937002 2.5964575 2.1659471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7650827492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716058 A.U. after 8 cycles Convg = 0.9191D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002503 -0.000074473 -0.000034648 2 1 -0.000037539 0.000023024 -0.000001705 3 1 0.000037615 -0.000002973 -0.000002075 4 6 -0.000045701 0.000077810 -0.000055258 5 1 0.000009701 -0.000002893 0.000004758 6 1 -0.000006325 -0.000000983 0.000014229 7 6 0.000053897 0.000000601 -0.000004932 8 1 -0.000019595 -0.000001949 -0.000011854 9 6 -0.000038549 -0.000008360 0.000072677 10 1 0.000000772 -0.000006444 -0.000005250 11 6 0.000060114 -0.000006191 0.000052000 12 1 0.000007880 0.000022780 -0.000006145 13 1 -0.000006975 0.000007027 -0.000039629 14 6 -0.000041551 -0.000016460 0.000000355 15 1 0.000003260 -0.000011906 0.000010550 16 1 0.000020494 0.000001390 0.000006928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077810 RMS 0.000030079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065245 RMS 0.000019793 Search for a local minimum. Step number 15 out of a maximum of 79 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 8 9 10 11 12 13 14 15 DE= -1.16D-06 DEPred=-1.27D-06 R= 9.13D-01 SS= 1.41D+00 RLast= 1.55D-02 DXNew= 3.8348D+00 4.6478D-02 Trust test= 9.13D-01 RLast= 1.55D-02 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00192 0.00595 0.01364 0.01683 Eigenvalues --- 0.02367 0.02871 0.03121 0.03700 0.04031 Eigenvalues --- 0.04600 0.05101 0.05416 0.06098 0.09597 Eigenvalues --- 0.10092 0.13592 0.14374 0.15255 0.15913 Eigenvalues --- 0.16019 0.16170 0.16419 0.16811 0.22081 Eigenvalues --- 0.22424 0.23950 0.27514 0.28093 0.34590 Eigenvalues --- 0.36779 0.37095 0.37185 0.37200 0.37234 Eigenvalues --- 0.37238 0.37243 0.37308 0.37968 0.38714 Eigenvalues --- 0.56530 0.64810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.83488978D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81681 0.21126 0.00001 -0.10536 0.07727 Iteration 1 RMS(Cart)= 0.00072919 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05536 -0.00001 0.00002 -0.00003 -0.00001 2.05535 R2 2.05316 0.00002 0.00001 0.00004 0.00005 2.05321 R3 2.90909 -0.00005 0.00007 -0.00027 -0.00020 2.90889 R4 2.86260 -0.00002 -0.00009 0.00007 -0.00001 2.86259 R5 2.05533 0.00001 0.00000 0.00005 0.00005 2.05537 R6 2.05317 0.00001 -0.00002 0.00006 0.00005 2.05322 R7 2.86257 0.00001 0.00002 -0.00008 -0.00006 2.86251 R8 2.03552 0.00000 0.00000 0.00000 0.00001 2.03553 R9 5.46969 -0.00001 -0.00001 0.00009 0.00007 5.46977 R10 2.48655 -0.00002 -0.00013 0.00009 -0.00004 2.48652 R11 2.03554 -0.00001 0.00001 -0.00003 -0.00001 2.03552 R12 2.48661 -0.00006 -0.00008 0.00000 -0.00008 2.48653 R13 2.02574 -0.00002 0.00005 -0.00008 -0.00004 2.02570 R14 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 R15 2.02571 -0.00001 -0.00001 -0.00001 -0.00002 2.02569 R16 2.02876 -0.00001 0.00001 -0.00003 -0.00002 2.02874 A1 1.85050 0.00000 0.00000 0.00000 0.00001 1.85051 A2 1.88466 0.00003 -0.00007 0.00012 0.00005 1.88470 A3 1.87358 -0.00005 -0.00007 -0.00030 -0.00038 1.87320 A4 1.90943 -0.00002 0.00012 -0.00010 0.00001 1.90944 A5 1.90515 0.00003 0.00013 0.00019 0.00031 1.90546 A6 2.03176 0.00001 -0.00010 0.00008 -0.00001 2.03175 A7 1.88484 -0.00002 -0.00003 0.00002 -0.00001 1.88483 A8 1.90941 -0.00002 -0.00003 0.00005 0.00002 1.90943 A9 2.03154 0.00007 0.00009 0.00012 0.00022 2.03176 A10 1.85058 0.00001 0.00006 -0.00014 -0.00008 1.85050 A11 1.87335 -0.00002 -0.00004 -0.00016 -0.00020 1.87315 A12 1.90537 -0.00001 -0.00006 0.00008 0.00002 1.90539 A13 1.98953 0.00001 -0.00006 0.00004 -0.00002 1.98951 A14 2.21852 0.00001 0.00008 -0.00001 0.00007 2.21859 A15 2.07495 -0.00002 -0.00002 -0.00002 -0.00004 2.07491 A16 1.98950 0.00001 -0.00005 0.00015 0.00010 1.98959 A17 2.21872 -0.00002 0.00001 -0.00018 -0.00015 2.21857 A18 2.07479 0.00001 0.00003 0.00004 0.00007 2.07486 A19 2.13923 0.00000 -0.00011 -0.00004 -0.00013 2.13909 A20 2.11482 0.00000 0.00006 -0.00004 0.00001 2.11483 A21 2.02902 0.00000 0.00004 0.00007 0.00011 2.02913 A22 2.13924 -0.00001 0.00008 -0.00015 -0.00007 2.13917 A23 2.11489 0.00000 -0.00003 -0.00002 -0.00005 2.11484 A24 2.02892 0.00001 -0.00005 0.00017 0.00012 2.02905 D1 -0.74686 -0.00001 0.00028 -0.00013 0.00015 -0.74671 D2 1.25982 -0.00002 0.00032 -0.00025 0.00007 1.25989 D3 -2.85397 0.00000 0.00029 -0.00002 0.00027 -2.85369 D4 1.25964 0.00000 0.00030 -0.00011 0.00019 1.25983 D5 -3.01686 -0.00002 0.00034 -0.00024 0.00011 -3.01676 D6 -0.84747 0.00000 0.00032 -0.00001 0.00031 -0.84716 D7 -2.85428 0.00003 0.00050 0.00011 0.00061 -2.85366 D8 -0.84759 0.00001 0.00054 -0.00001 0.00053 -0.84707 D9 1.32180 0.00003 0.00051 0.00022 0.00073 1.32253 D10 0.98032 0.00000 -0.00032 0.00078 0.00045 0.98077 D11 -2.14032 -0.00001 -0.00029 -0.00006 -0.00035 -2.14067 D12 -1.01809 0.00001 -0.00035 0.00083 0.00049 -1.01761 D13 2.14446 0.00000 -0.00032 -0.00001 -0.00032 2.14414 D14 3.09363 0.00001 -0.00053 0.00075 0.00022 3.09385 D15 -0.02701 0.00000 -0.00050 -0.00009 -0.00059 -0.02759 D16 3.09446 0.00000 -0.00040 -0.00092 -0.00133 3.09313 D17 -0.02619 -0.00001 -0.00048 -0.00125 -0.00173 -0.02792 D18 0.98124 0.00000 -0.00040 -0.00091 -0.00131 0.97993 D19 -2.13941 -0.00001 -0.00047 -0.00124 -0.00171 -2.14112 D20 -1.01726 0.00001 -0.00042 -0.00070 -0.00112 -1.01838 D21 2.14527 0.00000 -0.00049 -0.00103 -0.00152 2.14374 D22 -0.04100 0.00000 -0.00033 0.00045 0.00012 -0.04088 D23 3.11878 -0.00001 -0.00024 0.00009 -0.00015 3.11863 D24 3.12244 -0.00001 -0.00041 0.00011 -0.00030 3.12214 D25 -0.00097 -0.00002 -0.00031 -0.00026 -0.00057 -0.00154 D26 -0.04095 0.00000 0.00001 0.00018 0.00020 -0.04075 D27 3.11774 0.00004 0.00043 0.00065 0.00108 3.11882 D28 3.12251 -0.00001 0.00005 -0.00069 -0.00064 3.12187 D29 -0.00199 0.00003 0.00046 -0.00022 0.00024 -0.00174 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003776 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-1.352455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554627 0.180686 0.139427 2 1 0 -0.194879 0.589076 1.081113 3 1 0 0.048723 0.641952 -0.637564 4 6 0 -0.299626 -1.337317 0.151357 5 1 0 0.693775 -1.507921 0.560072 6 1 0 -0.992780 -1.814364 0.838731 7 6 0 -0.363360 -2.041796 -1.188116 8 1 0 -0.132832 -3.092961 -1.141508 9 6 0 -1.995096 0.620693 -0.022168 10 1 0 -2.134637 1.687884 0.021326 11 6 0 -3.048115 -0.151926 -0.182115 12 1 0 -2.975477 -1.219195 -0.251012 13 1 0 -4.034352 0.263534 -0.267300 14 6 0 -0.641323 -1.503248 -2.356043 15 1 0 -0.895748 -0.467985 -2.468158 16 1 0 -0.639871 -2.091871 -3.253849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.086515 1.736660 0.000000 4 C 1.539319 2.141590 2.158993 0.000000 5 H 2.141692 2.336361 2.544087 1.087657 0.000000 6 H 2.158988 2.543996 3.049207 1.086517 1.736670 7 C 2.595840 3.478401 2.770456 1.514775 2.111568 8 H 3.540547 4.301312 3.773128 2.186688 2.467996 9 C 1.514816 2.111636 2.134563 2.595869 3.478509 10 H 2.186783 2.468438 2.509017 3.540623 4.301549 11 C 2.536040 3.207145 3.229254 3.011735 4.048617 12 H 2.823584 3.574371 3.571986 2.708512 3.768903 13 H 3.504394 4.082370 4.117256 4.084872 5.116423 14 C 3.011731 4.048601 2.833940 2.536010 3.207216 15 H 2.708624 3.769074 2.339885 2.823643 3.574665 16 H 4.084863 5.116384 3.846154 3.504361 4.082352 6 7 8 9 10 6 H 0.000000 7 C 2.134480 0.000000 8 H 2.509116 1.077155 0.000000 9 C 2.770431 3.333294 4.302578 0.000000 10 H 3.773291 4.302404 5.311862 1.077153 0.000000 11 C 2.833766 3.433883 4.250764 1.315816 2.064154 12 H 2.339414 2.894476 3.519178 2.097310 3.038468 13 H 3.846054 4.431549 5.220360 2.084759 2.391860 14 C 3.229070 1.315808 2.064182 3.433774 4.250317 15 H 3.571788 2.097338 3.038510 2.894245 3.518543 16 H 4.117131 2.084758 2.391914 4.431524 5.219928 11 12 13 14 15 11 C 0.000000 12 H 1.071954 0.000000 13 H 1.073559 1.822078 0.000000 14 C 3.513500 3.155965 4.358556 0.000000 15 H 3.155720 3.131346 3.902529 1.071947 0.000000 16 H 4.358736 3.903031 5.098030 1.073562 1.822029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574153 1.022004 -0.512555 2 1 0 -1.075960 1.985234 -0.454680 3 1 0 -0.162334 0.958130 -1.515969 4 6 0 0.574231 1.021979 0.512490 5 1 0 1.076137 1.985179 0.454751 6 1 0 0.162404 0.958004 1.515896 7 6 0 1.631687 -0.048739 0.339597 8 1 0 2.440450 0.016018 1.048097 9 6 0 -1.631662 -0.048722 -0.339668 10 1 0 -2.440114 0.015570 -1.048562 11 6 0 -1.660701 -0.995926 0.573203 12 1 0 -0.879389 -1.125029 1.295678 13 1 0 -2.472282 -1.697065 0.620821 14 6 0 1.660559 -0.996146 -0.573057 15 1 0 0.879084 -1.125571 -1.295287 16 1 0 2.472237 -1.697169 -0.620805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944431 2.5964533 2.1656733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7670713638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716155 A.U. after 14 cycles Convg = 0.2598D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011622 -0.000012539 0.000024039 2 1 0.000005453 0.000010227 0.000002749 3 1 -0.000004893 -0.000000895 -0.000002122 4 6 0.000002338 0.000005817 -0.000007865 5 1 -0.000005004 0.000008508 0.000008047 6 1 0.000002723 0.000001852 0.000004165 7 6 0.000005874 -0.000020849 0.000006448 8 1 -0.000001715 0.000003716 -0.000009296 9 6 0.000013293 0.000014634 -0.000037303 10 1 0.000001283 -0.000004182 0.000019064 11 6 0.000015229 -0.000006907 -0.000009350 12 1 -0.000011803 0.000004906 0.000009257 13 1 -0.000004383 -0.000007457 0.000003125 14 6 -0.000014264 0.000000308 -0.000009364 15 1 0.000006502 0.000000549 0.000000739 16 1 0.000000991 0.000002312 -0.000002334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037303 RMS 0.000010367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019002 RMS 0.000006030 Search for a local minimum. Step number 16 out of a maximum of 79 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 8 9 10 11 12 13 14 15 16 DE= -9.64D-08 DEPred=-1.35D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 4.25D-03 DXMaxT set to 2.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00194 0.00625 0.01509 0.01693 Eigenvalues --- 0.02458 0.02877 0.03182 0.03714 0.04018 Eigenvalues --- 0.04941 0.05206 0.05389 0.06204 0.09667 Eigenvalues --- 0.10217 0.13342 0.14916 0.15309 0.15862 Eigenvalues --- 0.15976 0.16124 0.16200 0.16900 0.21873 Eigenvalues --- 0.22278 0.24618 0.27442 0.27819 0.34451 Eigenvalues --- 0.36567 0.37102 0.37161 0.37191 0.37233 Eigenvalues --- 0.37235 0.37247 0.37393 0.37976 0.38442 Eigenvalues --- 0.56388 0.65637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.32294924D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82566 0.16499 0.00934 0.00343 -0.00343 Iteration 1 RMS(Cart)= 0.00026108 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05535 0.00001 0.00000 0.00001 0.00001 2.05537 R2 2.05321 0.00000 -0.00001 0.00001 0.00001 2.05322 R3 2.90889 0.00000 0.00005 -0.00007 -0.00002 2.90887 R4 2.86259 -0.00001 -0.00001 -0.00003 -0.00004 2.86255 R5 2.05537 0.00000 -0.00001 0.00001 0.00000 2.05537 R6 2.05322 0.00000 -0.00001 0.00001 0.00001 2.05322 R7 2.86251 0.00002 0.00001 0.00002 0.00003 2.86254 R8 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03552 R9 5.46977 0.00000 -0.00026 -0.00037 -0.00064 5.46913 R10 2.48652 0.00001 0.00000 0.00000 0.00001 2.48652 R11 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03552 R12 2.48653 0.00001 0.00001 -0.00001 0.00000 2.48653 R13 2.02570 -0.00001 0.00001 -0.00004 -0.00002 2.02568 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02569 0.00000 0.00000 -0.00001 0.00000 2.02569 R16 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 A1 1.85051 0.00000 0.00000 -0.00002 -0.00002 1.85049 A2 1.88470 0.00001 -0.00002 0.00009 0.00007 1.88477 A3 1.87320 0.00000 0.00007 -0.00007 0.00000 1.87321 A4 1.90944 0.00000 0.00000 -0.00003 -0.00002 1.90942 A5 1.90546 -0.00001 -0.00005 0.00001 -0.00004 1.90542 A6 2.03175 0.00000 0.00000 0.00002 0.00002 2.03176 A7 1.88483 -0.00001 0.00000 -0.00006 -0.00006 1.88477 A8 1.90943 0.00000 -0.00001 -0.00001 -0.00002 1.90941 A9 2.03176 0.00000 -0.00004 0.00007 0.00002 2.03178 A10 1.85050 0.00000 0.00003 -0.00007 -0.00004 1.85047 A11 1.87315 0.00001 0.00005 0.00004 0.00009 1.87324 A12 1.90539 0.00000 -0.00001 0.00002 0.00001 1.90540 A13 1.98951 0.00001 0.00001 0.00007 0.00008 1.98959 A14 2.21859 -0.00001 -0.00002 -0.00003 -0.00005 2.21854 A15 2.07491 0.00000 0.00001 -0.00004 -0.00003 2.07488 A16 1.98959 0.00000 -0.00002 0.00002 0.00000 1.98959 A17 2.21857 -0.00001 0.00003 -0.00007 -0.00004 2.21853 A18 2.07486 0.00001 -0.00001 0.00004 0.00003 2.07489 A19 2.13909 0.00001 0.00003 0.00002 0.00005 2.13914 A20 2.11483 0.00000 0.00000 0.00002 0.00002 2.11486 A21 2.02913 -0.00001 -0.00003 -0.00004 -0.00007 2.02906 A22 2.13917 0.00000 0.00002 -0.00004 -0.00003 2.13914 A23 2.11484 0.00000 0.00001 0.00002 0.00003 2.11487 A24 2.02905 0.00000 -0.00003 0.00003 0.00000 2.02905 D1 -0.74671 0.00001 0.00002 0.00009 0.00011 -0.74659 D2 1.25989 0.00000 0.00005 -0.00003 0.00002 1.25991 D3 -2.85369 0.00000 -0.00001 0.00004 0.00003 -2.85366 D4 1.25983 0.00001 0.00001 0.00010 0.00011 1.25994 D5 -3.01676 0.00000 0.00004 -0.00002 0.00002 -3.01674 D6 -0.84716 0.00000 -0.00002 0.00005 0.00003 -0.84713 D7 -2.85366 0.00000 -0.00005 0.00010 0.00005 -2.85362 D8 -0.84707 -0.00001 -0.00003 -0.00002 -0.00004 -0.84711 D9 1.32253 -0.00001 -0.00008 0.00005 -0.00004 1.32250 D10 0.98077 -0.00001 -0.00025 -0.00067 -0.00092 0.97985 D11 -2.14067 0.00000 -0.00015 -0.00027 -0.00042 -2.14109 D12 -1.01761 -0.00001 -0.00026 -0.00062 -0.00088 -1.01849 D13 2.14414 0.00000 -0.00016 -0.00022 -0.00038 2.14376 D14 3.09385 0.00000 -0.00022 -0.00060 -0.00082 3.09303 D15 -0.02759 0.00001 -0.00012 -0.00020 -0.00032 -0.02792 D16 3.09313 0.00000 0.00016 0.00006 0.00022 3.09336 D17 -0.02792 0.00000 0.00021 -0.00005 0.00016 -0.02776 D18 0.97993 0.00000 0.00016 0.00006 0.00022 0.98015 D19 -2.14112 0.00000 0.00021 -0.00004 0.00016 -2.14096 D20 -1.01838 0.00000 0.00011 0.00011 0.00022 -1.01817 D21 2.14374 0.00000 0.00015 0.00001 0.00016 2.14390 D22 -0.04088 0.00001 0.00000 0.00019 0.00018 -0.04070 D23 3.11863 0.00000 0.00003 -0.00012 -0.00009 3.11854 D24 3.12214 0.00000 0.00004 0.00008 0.00012 3.12226 D25 -0.00154 0.00000 0.00008 -0.00023 -0.00015 -0.00169 D26 -0.04075 0.00000 -0.00001 -0.00004 -0.00005 -0.04080 D27 3.11882 -0.00001 -0.00015 -0.00009 -0.00024 3.11858 D28 3.12187 0.00001 0.00010 0.00037 0.00047 3.12234 D29 -0.00174 0.00000 -0.00005 0.00033 0.00028 -0.00146 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.736423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,12) 2.8945 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R13 R(11,12) 1.072 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0262 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9856 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.3267 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4029 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.1748 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.4107 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9928 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4024 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.4111 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0261 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.3236 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.171 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9904 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1159 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8837 -DE/DX = 0.0 ! ! A16 A(1,9,10) 113.9954 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1145 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8805 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.561 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1711 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2604 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.5652 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1716 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2558 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -42.7831 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 72.1864 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -163.5047 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 72.1829 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -172.8476 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -48.5386 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -163.5029 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -48.5333 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 75.7756 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 56.1942 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -122.6512 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -58.3047 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 122.8499 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 177.2644 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -1.581 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 177.2236 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -1.5998 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 56.1461 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -122.6773 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -58.3491 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.8275 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -2.3421 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 178.6842 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 178.8856 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0881 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -2.3345 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 178.6954 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 178.8701 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554627 0.180686 0.139427 2 1 0 -0.194879 0.589076 1.081113 3 1 0 0.048723 0.641952 -0.637564 4 6 0 -0.299626 -1.337317 0.151357 5 1 0 0.693775 -1.507921 0.560072 6 1 0 -0.992780 -1.814364 0.838731 7 6 0 -0.363360 -2.041796 -1.188116 8 1 0 -0.132832 -3.092961 -1.141508 9 6 0 -1.995096 0.620693 -0.022168 10 1 0 -2.134637 1.687884 0.021326 11 6 0 -3.048115 -0.151926 -0.182115 12 1 0 -2.975477 -1.219195 -0.251012 13 1 0 -4.034352 0.263534 -0.267300 14 6 0 -0.641323 -1.503248 -2.356043 15 1 0 -0.895748 -0.467985 -2.468158 16 1 0 -0.639871 -2.091871 -3.253849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.086515 1.736660 0.000000 4 C 1.539319 2.141590 2.158993 0.000000 5 H 2.141692 2.336361 2.544087 1.087657 0.000000 6 H 2.158988 2.543996 3.049207 1.086517 1.736670 7 C 2.595840 3.478401 2.770456 1.514775 2.111568 8 H 3.540547 4.301312 3.773128 2.186688 2.467996 9 C 1.514816 2.111636 2.134563 2.595869 3.478509 10 H 2.186783 2.468438 2.509017 3.540623 4.301549 11 C 2.536040 3.207145 3.229254 3.011735 4.048617 12 H 2.823584 3.574371 3.571986 2.708512 3.768903 13 H 3.504394 4.082370 4.117256 4.084872 5.116423 14 C 3.011731 4.048601 2.833940 2.536010 3.207216 15 H 2.708624 3.769074 2.339885 2.823643 3.574665 16 H 4.084863 5.116384 3.846154 3.504361 4.082352 6 7 8 9 10 6 H 0.000000 7 C 2.134480 0.000000 8 H 2.509116 1.077155 0.000000 9 C 2.770431 3.333294 4.302578 0.000000 10 H 3.773291 4.302404 5.311862 1.077153 0.000000 11 C 2.833766 3.433883 4.250764 1.315816 2.064154 12 H 2.339414 2.894476 3.519178 2.097310 3.038468 13 H 3.846054 4.431549 5.220360 2.084759 2.391860 14 C 3.229070 1.315808 2.064182 3.433774 4.250317 15 H 3.571788 2.097338 3.038510 2.894245 3.518543 16 H 4.117131 2.084758 2.391914 4.431524 5.219928 11 12 13 14 15 11 C 0.000000 12 H 1.071954 0.000000 13 H 1.073559 1.822078 0.000000 14 C 3.513500 3.155965 4.358556 0.000000 15 H 3.155720 3.131346 3.902529 1.071947 0.000000 16 H 4.358736 3.903031 5.098030 1.073562 1.822029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574153 1.022004 -0.512555 2 1 0 -1.075960 1.985234 -0.454680 3 1 0 -0.162334 0.958130 -1.515969 4 6 0 0.574231 1.021979 0.512490 5 1 0 1.076137 1.985179 0.454751 6 1 0 0.162404 0.958004 1.515896 7 6 0 1.631687 -0.048739 0.339597 8 1 0 2.440450 0.016018 1.048097 9 6 0 -1.631662 -0.048722 -0.339668 10 1 0 -2.440114 0.015570 -1.048562 11 6 0 -1.660701 -0.995926 0.573203 12 1 0 -0.879389 -1.125029 1.295678 13 1 0 -2.472282 -1.697065 0.620821 14 6 0 1.660559 -0.996146 -0.573057 15 1 0 0.879084 -1.125571 -1.295287 16 1 0 2.472237 -1.697169 -0.620805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944431 2.5964533 2.1656733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65808 -0.64876 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53765 -0.49748 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26775 0.29715 0.31369 Alpha virt. eigenvalues -- 0.32283 0.34369 0.36163 0.36917 0.38837 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40768 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90945 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05955 1.07815 Alpha virt. eigenvalues -- 1.09171 1.09406 1.11296 1.11754 1.15048 Alpha virt. eigenvalues -- 1.19445 1.21599 1.33703 1.33741 1.36436 Alpha virt. eigenvalues -- 1.37470 1.38144 1.40895 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51477 1.63181 1.65935 Alpha virt. eigenvalues -- 1.70906 1.78136 1.99486 2.04427 2.26754 Alpha virt. eigenvalues -- 2.65526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429613 0.390261 0.382915 0.257383 -0.041957 -0.042168 2 H 0.390261 0.506704 -0.028474 -0.041972 -0.003293 -0.001062 3 H 0.382915 -0.028474 0.509637 -0.042167 -0.001062 0.003378 4 C 0.257383 -0.041972 -0.042167 5.429664 0.390273 0.382912 5 H -0.041957 -0.003293 -0.001062 0.390273 0.506699 -0.028474 6 H -0.042168 -0.001062 0.003378 0.382912 -0.028474 0.509657 7 C -0.072137 0.003274 -0.002277 0.268233 -0.050683 -0.048615 8 H 0.002274 -0.000028 0.000023 -0.042436 -0.000824 -0.000359 9 C 0.268264 -0.050674 -0.048599 -0.072130 0.003273 -0.002278 10 H -0.042422 -0.000822 -0.000360 0.002273 -0.000028 0.000023 11 C -0.069808 0.001056 0.000875 -0.003161 -0.000034 0.002150 12 H -0.002900 0.000025 0.000042 -0.001318 0.000093 0.000036 13 H 0.002537 -0.000058 -0.000053 0.000014 0.000000 -0.000044 14 C -0.003160 -0.000034 0.002152 -0.069812 0.001057 0.000874 15 H -0.001318 0.000093 0.000036 -0.002900 0.000025 0.000042 16 H 0.000014 0.000000 -0.000044 0.002538 -0.000058 -0.000053 7 8 9 10 11 12 1 C -0.072137 0.002274 0.268264 -0.042422 -0.069808 -0.002900 2 H 0.003274 -0.000028 -0.050674 -0.000822 0.001056 0.000025 3 H -0.002277 0.000023 -0.048599 -0.000360 0.000875 0.000042 4 C 0.268233 -0.042436 -0.072130 0.002273 -0.003161 -0.001318 5 H -0.050683 -0.000824 0.003273 -0.000028 -0.000034 0.000093 6 H -0.048615 -0.000359 -0.002278 0.000023 0.002150 0.000036 7 C 5.255908 0.403814 0.003948 -0.000068 -0.001531 0.001306 8 H 0.403814 0.465907 -0.000068 0.000000 0.000024 0.000027 9 C 0.003948 -0.000068 5.255894 0.403811 0.548264 -0.049632 10 H -0.000068 0.000000 0.403811 0.465900 -0.044981 0.002265 11 C -0.001531 0.000024 0.548264 -0.044981 5.202879 0.396641 12 H 0.001306 0.000027 -0.049632 0.002265 0.396641 0.455056 13 H 0.000007 0.000000 -0.052364 -0.002728 0.397010 -0.021462 14 C 0.548287 -0.044973 -0.001533 0.000024 -0.002599 0.001270 15 H -0.049625 0.002265 0.001307 0.000027 0.001271 0.000022 16 H -0.052365 -0.002729 0.000007 0.000000 0.000034 0.000010 13 14 15 16 1 C 0.002537 -0.003160 -0.001318 0.000014 2 H -0.000058 -0.000034 0.000093 0.000000 3 H -0.000053 0.002152 0.000036 -0.000044 4 C 0.000014 -0.069812 -0.002900 0.002538 5 H 0.000000 0.001057 0.000025 -0.000058 6 H -0.000044 0.000874 0.000042 -0.000053 7 C 0.000007 0.548287 -0.049625 -0.052365 8 H 0.000000 -0.044973 0.002265 -0.002729 9 C -0.052364 -0.001533 0.001307 0.000007 10 H -0.002728 0.000024 0.000027 0.000000 11 C 0.397010 -0.002599 0.001271 0.000034 12 H -0.021462 0.001270 0.000022 0.000010 13 H 0.468707 0.000034 0.000010 0.000000 14 C 0.000034 5.202858 0.396638 0.397007 15 H 0.000010 0.396638 0.455049 -0.021467 16 H 0.000000 0.397007 -0.021467 0.468726 Mulliken atomic charges: 1 1 C -0.457394 2 H 0.225003 3 H 0.223980 4 C -0.457396 5 H 0.224992 6 H 0.223982 7 C -0.207477 8 H 0.217083 9 C -0.207489 10 H 0.217086 11 C -0.428089 12 H 0.218518 13 H 0.208388 14 C -0.428089 15 H 0.218524 16 H 0.208378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008411 4 C -0.008421 7 C 0.009606 9 C 0.009597 11 C -0.001184 14 C -0.001187 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4554 Z= -0.0002 Tot= 0.4554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6958 YY= -38.4497 ZZ= -38.4982 XY= 0.0015 XZ= 2.1564 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1479 YY= 0.0982 ZZ= 0.0497 XY= 0.0015 XZ= 2.1564 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= 2.3598 ZZZ= -0.0005 XYY= 0.0000 XXY= -5.0006 XXZ= -0.0009 XZZ= -0.0020 YZZ= -0.5489 YYZ= -0.0011 XYZ= 3.3108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7079 YYYY= -243.2169 ZZZZ= -130.5610 XXXY= 0.0105 XXXZ= 19.6779 YYYX= 0.0023 YYYZ= 0.0027 ZZZX= 5.0587 ZZZY= -0.0001 XXYY= -117.4542 XXZZ= -111.0474 YYZZ= -63.4225 XXYZ= 0.0032 YYXZ= -4.3236 ZZXY= 0.0024 N-N= 2.237670713638D+02 E-N=-9.857920122929D+02 KE= 2.312701549989D+02 1|1|UNPC-CHWS-LAP29|FOpt|RHF|3-21G|C6H10|MC608|17-Mar-2011|0||# opt hf /3-21g geom=connectivity||Gauche1 Opt||0,1|C,-0.5546274049,0.180686233 6,0.1394274962|H,-0.1948792196,0.5890757378,1.0811127188|H,0.048723133 7,0.6419523486,-0.6375638404|C,-0.2996256313,-1.337317235,0.1513572893 |H,0.6937747551,-1.5079206394,0.5600719587|H,-0.9927796319,-1.81436412 49,0.8387309492|C,-0.3633604754,-2.041796115,-1.1881162516|H,-0.132831 7918,-3.0929608708,-1.1415077273|C,-1.9950959057,0.6206934059,-0.02216 78435|H,-2.1346366108,1.687883747,0.0213260022|C,-3.048114683,-0.15192 63296,-0.1821147063|H,-2.9754772932,-1.2191954079,-0.2510122179|H,-4.0 343521534,0.2635340411,-0.2673003752|C,-0.6413227066,-1.503248048,-2.3 560429524|H,-0.8957479159,-0.4679851835,-2.4681583153|H,-0.6398705452, -2.09187126,-3.2538488446||Version=IA32W-G09RevB.01|State=1-A|HF=-231. 6877162|RMSD=2.598e-009|RMSF=1.037e-005|Dipole=0.1259045,0.0221579,0.1 255409|Quadrupole=-0.7560115,1.542087,-0.7860755,-0.2025427,0.8670492, -0.057504|PG=C01 [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:26:04 2011.