Entering Link 1 = C:\G09W\l1.exe PID= 1696. 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 09-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\ga uche5_sp4109.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59763 0.74762 0.49755 C -0.59765 0.74764 -0.49753 H 0.20041 0.74284 1.50745 H 1.16232 1.66408 0.3648 H -1.16235 1.6641 -0.36476 H -0.20044 0.74288 -1.50744 C 1.51065 -0.43854 0.29966 C 2.67861 -0.38591 -0.30537 H 1.15316 -1.37848 0.68151 H 3.28984 -1.25883 -0.43448 H 3.07481 0.53431 -0.69443 C -1.51065 -0.43852 -0.29968 C -1.13765 -1.58463 0.22969 H -2.52646 -0.31284 -0.63047 H -1.81926 -2.40655 0.33979 H -0.13446 -1.74822 0.57898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 estimate D2E/DX2 ! ! R2 R(1,3) 1.0852 estimate D2E/DX2 ! ! R3 R(1,4) 1.0846 estimate D2E/DX2 ! ! R4 R(1,7) 1.5099 estimate D2E/DX2 ! ! R5 R(2,5) 1.0846 estimate D2E/DX2 ! ! R6 R(2,6) 1.0852 estimate D2E/DX2 ! ! R7 R(2,12) 1.5099 estimate D2E/DX2 ! ! R8 R(7,8) 1.3164 estimate D2E/DX2 ! ! R9 R(7,9) 1.0757 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0748 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3065 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7721 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.3887 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.9495 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.8673 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.447 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7731 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3069 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.3876 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.9501 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4473 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.8663 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.4248 estimate D2E/DX2 ! ! A14 A(1,7,9) 116.0385 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.5345 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8679 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8484 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2834 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.4257 estimate D2E/DX2 ! ! A20 A(2,12,14) 116.0367 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5354 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8676 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8486 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2834 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 63.445 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.4698 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -57.909 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -53.6388 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 63.4464 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -174.9928 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -174.9925 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -57.9072 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 63.6536 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 103.07 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -76.3907 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -136.2622 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 44.2771 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -17.8969 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 162.6424 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -25.15 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 155.391 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -146.1176 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 34.4234 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 95.5168 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -83.9422 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.2141 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 1.0113 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2289 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.5457 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.2121 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 1.0122 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2292 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.5465 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597631 0.747618 0.497549 2 6 0 -0.597655 0.747643 -0.497535 3 1 0 0.200412 0.742844 1.507451 4 1 0 1.162321 1.664082 0.364800 5 1 0 -1.162352 1.664100 -0.364761 6 1 0 -0.200443 0.742882 -1.507437 7 6 0 1.510652 -0.438543 0.299663 8 6 0 2.678609 -0.385905 -0.305369 9 1 0 1.153162 -1.378483 0.681507 10 1 0 3.289840 -1.258826 -0.434478 11 1 0 3.074813 0.534312 -0.694432 12 6 0 -1.510647 -0.438518 -0.299683 13 6 0 -1.137646 -1.584631 0.229693 14 1 0 -2.526461 -0.312837 -0.630473 15 1 0 -1.819256 -2.406548 0.339787 16 1 0 -0.134456 -1.748221 0.578977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555281 0.000000 3 H 1.085223 2.157986 0.000000 4 H 1.084621 2.163561 1.754879 0.000000 5 H 2.163575 1.084622 2.492191 2.436466 0.000000 6 H 2.157988 1.085220 3.041420 2.492189 1.754884 7 C 1.509883 2.547061 2.138027 2.132278 3.465186 8 C 2.502003 3.472141 3.271368 2.636418 4.354196 9 H 2.205167 2.995982 2.467781 3.059017 3.964037 10 H 3.484606 4.375215 4.162011 3.702509 5.326384 11 H 2.757307 3.683924 3.626837 2.460889 4.397575 12 C 2.547025 1.509860 2.754828 3.465144 2.132263 13 C 2.919302 2.501990 2.973248 3.982743 3.302763 14 H 3.486682 2.205127 3.622295 4.301848 2.416543 15 H 3.976807 3.484586 3.919333 5.045835 4.183071 16 H 2.602268 2.757312 2.679479 3.656681 3.686617 6 7 8 9 10 6 H 0.000000 7 C 2.754854 0.000000 8 C 3.317841 1.316418 0.000000 9 H 3.335253 1.075681 2.070295 0.000000 10 H 4.164151 2.092208 1.073435 2.413531 0.000000 11 H 3.381091 2.093148 1.074778 3.040515 1.824598 12 C 2.137992 3.080173 4.189590 2.990343 4.871935 13 C 3.051769 2.886502 4.035720 2.344021 4.488864 14 H 2.700735 4.144784 5.215724 4.049261 5.895987 15 H 3.993958 3.868196 4.972928 3.163694 5.293355 16 H 3.250089 2.121238 3.248277 1.343569 3.604497 11 12 13 14 15 11 H 0.000000 12 C 4.704112 0.000000 13 C 4.805074 1.316414 0.000000 14 H 5.665335 1.075683 2.070303 0.000000 15 H 5.802600 2.092201 1.073433 2.413538 0.000000 16 H 4.138953 2.093149 1.074780 3.040524 1.824598 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 -0.449637 -0.837783 0.626153 2 6 0 0.754473 -1.112146 -0.319227 3 1 0 -0.072109 -0.737297 1.638617 4 1 0 -1.115242 -1.693787 0.601023 5 1 0 1.205747 -2.059204 -0.043840 6 1 0 0.378067 -1.203254 -1.332992 7 6 0 -1.214129 0.405011 0.237874 8 6 0 -2.369589 0.401318 -0.392882 9 1 0 -0.755834 1.342347 0.499519 10 1 0 -2.872225 1.311338 -0.660248 11 1 0 -2.863895 -0.513233 -0.665657 12 6 0 1.796349 -0.021262 -0.254854 13 6 0 1.550832 1.222314 0.100374 14 1 0 2.796064 -0.306236 -0.531357 15 1 0 2.321871 1.968891 0.119877 16 1 0 0.567765 1.545728 0.390433 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2936814 2.3909308 1.9431897 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 223.7111500750 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) = -231.665724897 A.U. after 12 cycles Convg = 0.4685D-08 -V/T = 2.0012 ********************************************************************** 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 -- -11.17150 -11.16983 -11.16867 -11.16801 -11.15611 Alpha occ. eigenvalues -- -11.15048 -1.10567 -1.04527 -0.97510 -0.88053 Alpha occ. eigenvalues -- -0.76758 -0.74663 -0.66640 -0.64393 -0.59681 Alpha occ. eigenvalues -- -0.58400 -0.55351 -0.53099 -0.51117 -0.47552 Alpha occ. eigenvalues -- -0.44822 -0.36802 -0.35137 Alpha virt. eigenvalues -- 0.18792 0.19086 0.27329 0.28957 0.31324 Alpha virt. eigenvalues -- 0.33433 0.34155 0.35684 0.36125 0.37813 Alpha virt. eigenvalues -- 0.39177 0.42317 0.48327 0.50784 0.58088 Alpha virt. eigenvalues -- 0.59244 0.64219 0.86795 0.91280 0.93463 Alpha virt. eigenvalues -- 0.95317 0.99914 1.01154 1.03740 1.05458 Alpha virt. eigenvalues -- 1.07984 1.10101 1.11870 1.12597 1.13697 Alpha virt. eigenvalues -- 1.19425 1.21865 1.27157 1.32989 1.34155 Alpha virt. eigenvalues -- 1.34991 1.37958 1.40311 1.43961 1.44466 Alpha virt. eigenvalues -- 1.46557 1.49179 1.60072 1.67091 1.73452 Alpha virt. eigenvalues -- 1.75322 1.81553 2.02121 2.08245 2.32582 Alpha virt. eigenvalues -- 2.55570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439744 0.258026 0.384673 0.394807 -0.038401 -0.042716 2 C 0.258026 5.453124 -0.048653 -0.039956 0.386472 0.379055 3 H 0.384673 -0.048653 0.501052 -0.021420 -0.001226 0.003367 4 H 0.394807 -0.039956 -0.021420 0.489497 -0.002705 -0.000354 5 H -0.038401 0.386472 -0.001226 -0.002705 0.507889 -0.024900 6 H -0.042716 0.379055 0.003367 -0.000354 -0.024900 0.496484 7 C 0.264036 -0.092779 -0.046719 -0.049475 0.004011 -0.001279 8 C -0.078092 0.000203 0.001937 0.000274 -0.000042 0.001955 9 H -0.038821 0.000352 -0.001504 0.001868 -0.000040 0.000176 10 H 0.002473 -0.000062 -0.000058 0.000059 0.000001 -0.000014 11 H -0.001634 0.000046 0.000045 0.002033 -0.000004 0.000124 12 C -0.083519 0.263552 -0.000150 0.003695 -0.047440 -0.046010 13 C -0.000920 -0.079839 0.002443 -0.000175 0.002599 -0.000758 14 H 0.002314 -0.037600 -0.000001 -0.000034 -0.001938 0.000543 15 H -0.000027 0.002589 -0.000033 0.000001 -0.000051 -0.000056 16 H -0.002654 -0.000673 0.000467 0.000090 -0.000074 0.000178 7 8 9 10 11 12 1 C 0.264036 -0.078092 -0.038821 0.002473 -0.001634 -0.083519 2 C -0.092779 0.000203 0.000352 -0.000062 0.000046 0.263552 3 H -0.046719 0.001937 -0.001504 -0.000058 0.000045 -0.000150 4 H -0.049475 0.000274 0.001868 0.000059 0.002033 0.003695 5 H 0.004011 -0.000042 -0.000040 0.000001 -0.000004 -0.047440 6 H -0.001279 0.001955 0.000176 -0.000014 0.000124 -0.046010 7 C 5.352950 0.542917 0.401696 -0.052312 -0.056123 0.008027 8 C 0.542917 5.188613 -0.041690 0.398230 0.400371 -0.000026 9 H 0.401696 -0.041690 0.457540 -0.001243 0.002270 0.002203 10 H -0.052312 0.398230 -0.001243 0.464506 -0.021564 0.000000 11 H -0.056123 0.400371 0.002270 -0.021564 0.471932 0.000009 12 C 0.008027 -0.000026 0.002203 0.000000 0.000009 5.283705 13 C -0.035365 0.000716 -0.020995 0.000027 -0.000029 0.541679 14 H -0.000103 -0.000001 -0.000029 0.000000 0.000000 0.404242 15 H 0.000385 -0.000005 0.000420 0.000000 0.000000 -0.048080 16 H -0.015535 0.001129 -0.001521 -0.000078 -0.000012 -0.061308 13 14 15 16 1 C -0.000920 0.002314 -0.000027 -0.002654 2 C -0.079839 -0.037600 0.002589 -0.000673 3 H 0.002443 -0.000001 -0.000033 0.000467 4 H -0.000175 -0.000034 0.000001 0.000090 5 H 0.002599 -0.001938 -0.000051 -0.000074 6 H -0.000758 0.000543 -0.000056 0.000178 7 C -0.035365 -0.000103 0.000385 -0.015535 8 C 0.000716 -0.000001 -0.000005 0.001129 9 H -0.020995 -0.000029 0.000420 -0.001521 10 H 0.000027 0.000000 0.000000 -0.000078 11 H -0.000029 0.000000 0.000000 -0.000012 12 C 0.541679 0.404242 -0.048080 -0.061308 13 C 5.255862 -0.042891 0.397454 0.397966 14 H -0.042891 0.452780 -0.002606 0.002353 15 H 0.397454 -0.002606 0.465032 -0.022653 16 H 0.397966 0.002353 -0.022653 0.500132 Mulliken atomic charges: 1 1 C -0.459287 2 C -0.443857 3 H 0.225780 4 H 0.221795 5 H 0.215848 6 H 0.234206 7 C -0.224332 8 C -0.416489 9 H 0.239318 10 H 0.210036 11 H 0.202537 12 C -0.220577 13 C -0.417775 14 H 0.222971 15 H 0.207630 16 H 0.202194 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011712 2 C 0.006198 7 C 0.014986 8 C -0.003916 12 C 0.002394 13 C -0.007950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 683.7732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1245 Y= -0.3818 Z= -0.0125 Tot= 0.4018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4436 YY= -36.6025 ZZ= -41.4023 XY= -0.2943 XZ= 0.6730 YZ= 0.7832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3726 YY= 2.2136 ZZ= -2.5861 XY= -0.2943 XZ= 0.6730 YZ= 0.7832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6119 YYY= 1.7346 ZZZ= 0.8419 XYY= -0.5551 XXY= -0.8250 XXZ= -7.1717 XZZ= -0.5094 YZZ= -2.1564 YYZ= 0.9782 XYZ= 1.2141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -588.5826 YYYY= -230.7790 ZZZZ= -94.1927 XXXY= 1.0634 XXXZ= 8.9870 YYYX= 0.9191 YYYZ= 1.0668 ZZZX= 0.5927 ZZZY= 1.4603 XXYY= -129.3112 XXZZ= -126.7439 YYZZ= -57.9676 XXYZ= -1.0733 YYXZ= 3.2096 ZZXY= -1.5892 N-N= 2.237111500750D+02 E-N=-9.856700625780D+02 KE= 2.313869672865D+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 -0.002183809 0.001800162 -0.001240618 2 6 0.004886755 -0.000850493 0.005936947 3 1 0.000074691 0.000135635 -0.000154644 4 1 0.000471678 -0.000508850 0.000098992 5 1 -0.000068884 0.000326444 -0.000666850 6 1 -0.001260765 0.000742061 -0.001124932 7 6 0.015503222 0.001212275 0.001823929 8 6 0.000008254 0.001377238 -0.000190861 9 1 0.024993800 0.013516407 -0.000678449 10 1 0.000118738 0.000018949 0.000358030 11 1 -0.000050762 -0.000071210 -0.000903062 12 6 -0.000383661 -0.001437486 -0.001267089 13 6 -0.006663356 -0.008458602 0.004998872 14 1 0.000138804 -0.000639655 -0.001601611 15 1 -0.001929139 0.000756180 -0.000624659 16 1 -0.033655566 -0.007919054 -0.004763997 ------------------------------------------------------------------- Cartesian Forces: Max 0.033655566 RMS 0.007217350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132763298 RMS 0.028596667 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00636 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27207 0.31362 0.31365 Eigenvalues --- 0.35371 0.35371 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36632 0.36633 0.36799 0.36800 Eigenvalues --- 0.62832 0.62833 RFO step: Lambda=-1.57833134D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.27086349 RMS(Int)= 0.01529064 Iteration 2 RMS(Cart)= 0.04257513 RMS(Int)= 0.00099438 Iteration 3 RMS(Cart)= 0.00098622 RMS(Int)= 0.00091648 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00091648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93905 0.02936 0.00000 0.03406 0.03406 2.97311 R2 2.05077 -0.00017 0.00000 -0.00017 -0.00017 2.05061 R3 2.04964 -0.00020 0.00000 -0.00019 -0.00019 2.04945 R4 2.85326 0.01187 0.00000 0.01256 0.01256 2.86582 R5 2.04964 0.00023 0.00000 0.00022 0.00022 2.04986 R6 2.05077 0.00058 0.00000 0.00057 0.00057 2.05134 R7 2.85322 0.03917 0.00000 0.04144 0.04144 2.89466 R8 2.48767 0.00046 0.00000 0.00029 0.00029 2.48796 R9 2.03274 -0.02036 0.00000 -0.01941 -0.01941 2.01333 R10 2.02850 0.00001 0.00000 0.00001 0.00001 2.02851 R11 2.03104 0.00025 0.00000 0.00024 0.00024 2.03127 R12 2.48766 0.00147 0.00000 0.00093 0.00093 2.48860 R13 2.03275 0.00029 0.00000 0.00027 0.00027 2.03302 R14 2.02850 0.00058 0.00000 0.00055 0.00055 2.02905 R15 2.03104 -0.03176 0.00000 -0.03022 -0.03022 2.00082 A1 1.89031 -0.01490 0.00000 -0.00921 -0.01136 1.87895 A2 1.89843 -0.02510 0.00000 -0.04059 -0.03910 1.85933 A3 1.96155 0.07190 0.00000 0.09722 0.09686 2.05841 A4 1.88407 0.00919 0.00000 0.00418 0.00357 1.88764 A5 1.91755 -0.00782 0.00000 0.00445 0.00255 1.92009 A6 1.91021 -0.03523 0.00000 -0.05905 -0.05769 1.85252 A7 1.89845 -0.03568 0.00000 -0.04846 -0.04619 1.85226 A8 1.89031 -0.03772 0.00000 -0.04266 -0.04539 1.84492 A9 1.96153 0.13276 0.00000 0.17969 0.17992 2.14146 A10 1.88409 0.01633 0.00000 0.00625 0.00324 1.88732 A11 1.91022 -0.05303 0.00000 -0.07883 -0.07749 1.83273 A12 1.91753 -0.02631 0.00000 -0.02165 -0.02379 1.89374 A13 2.17162 -0.01204 0.00000 -0.01588 -0.01591 2.15572 A14 2.02525 0.02131 0.00000 0.03196 0.03194 2.05719 A15 2.08627 -0.00924 0.00000 -0.01598 -0.01600 2.07027 A16 2.12700 -0.00029 0.00000 -0.00045 -0.00045 2.12654 A17 2.12666 0.00043 0.00000 0.00067 0.00067 2.12733 A18 2.02953 -0.00014 0.00000 -0.00022 -0.00022 2.02931 A19 2.17164 0.09648 0.00000 0.12737 0.12737 2.29900 A20 2.02522 -0.04815 0.00000 -0.06354 -0.06355 1.96168 A21 2.08629 -0.04831 0.00000 -0.06379 -0.06379 2.02249 A22 2.12699 -0.01253 0.00000 -0.01967 -0.01967 2.10732 A23 2.12666 0.02085 0.00000 0.03272 0.03271 2.15937 A24 2.02953 -0.00832 0.00000 -0.01306 -0.01306 2.01646 D1 1.10732 0.00351 0.00000 0.01408 0.01348 1.12080 D2 -3.13234 -0.01733 0.00000 -0.02842 -0.02812 3.12272 D3 -1.01070 0.00884 0.00000 0.03030 0.03027 -0.98043 D4 -0.93617 0.01449 0.00000 0.03633 0.03554 -0.90064 D5 1.10735 -0.00635 0.00000 -0.00617 -0.00607 1.10128 D6 -3.05420 0.01981 0.00000 0.05255 0.05233 -3.00187 D7 -3.05419 0.02956 0.00000 0.07570 0.07562 -2.97857 D8 -1.01067 0.00873 0.00000 0.03320 0.03402 -0.97665 D9 1.11096 0.03489 0.00000 0.09192 0.09242 1.20338 D10 1.79891 -0.01280 0.00000 -0.03468 -0.03558 1.76333 D11 -1.33327 -0.01733 0.00000 -0.04769 -0.04873 -1.38200 D12 -2.37822 0.01064 0.00000 0.02131 0.02178 -2.35644 D13 0.77278 0.00611 0.00000 0.00830 0.00864 0.78142 D14 -0.31236 -0.00400 0.00000 -0.00645 -0.00582 -0.31818 D15 2.83865 -0.00853 0.00000 -0.01946 -0.01897 2.81968 D16 -0.43895 -0.00220 0.00000 -0.00604 -0.00773 -0.44668 D17 2.71209 -0.00359 0.00000 -0.00998 -0.01167 2.70041 D18 -2.55023 -0.00778 0.00000 -0.00851 -0.00686 -2.55709 D19 0.60080 -0.00918 0.00000 -0.01244 -0.01080 0.59000 D20 1.66708 0.01988 0.00000 0.04417 0.04422 1.71131 D21 -1.46507 0.01849 0.00000 0.04024 0.04028 -1.42479 D22 -3.12788 -0.00274 0.00000 -0.00768 -0.00758 -3.13545 D23 0.01765 -0.00313 0.00000 -0.00871 -0.00862 0.00904 D24 0.00400 0.00210 0.00000 0.00600 0.00590 0.00990 D25 -3.13366 0.00170 0.00000 0.00496 0.00486 -3.12880 D26 -3.12784 -0.00088 0.00000 -0.00244 -0.00243 -3.13027 D27 0.01767 0.00083 0.00000 0.00206 0.00206 0.01973 D28 0.00400 0.00059 0.00000 0.00167 0.00167 0.00567 D29 -3.13368 0.00230 0.00000 0.00617 0.00616 -3.12752 Item Value Threshold Converged? Maximum Force 0.132763 0.000450 NO RMS Force 0.028597 0.000300 NO Maximum Displacement 1.125269 0.001800 NO RMS Displacement 0.305407 0.001200 NO Predicted change in Energy=-6.848917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706661 0.707632 0.479986 2 6 0 -0.564162 0.608959 -0.442273 3 1 0 0.363840 0.760265 1.508198 4 1 0 1.192043 1.646575 0.237145 5 1 0 -1.104857 1.540107 -0.310844 6 1 0 -0.187147 0.577872 -1.459744 7 6 0 1.769962 -0.364801 0.341658 8 6 0 2.892145 -0.194076 -0.325366 9 1 0 1.595165 -1.303356 0.814579 10 1 0 3.624497 -0.974231 -0.410764 11 1 0 3.127434 0.734751 -0.812535 12 6 0 -1.620096 -0.488990 -0.281358 13 6 0 -1.550357 -1.705687 0.217673 14 1 0 -2.583358 -0.189217 -0.655079 15 1 0 -2.414723 -2.342462 0.234271 16 1 0 -0.668524 -2.122375 0.629712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573304 0.000000 3 H 1.085134 2.165275 0.000000 4 H 1.084520 2.150003 1.756998 0.000000 5 H 2.144766 1.084741 2.464576 2.363763 0.000000 6 H 2.139691 1.085520 3.024158 2.433870 1.757287 7 C 1.516528 2.647808 2.145639 2.095363 3.509846 8 C 2.497601 3.550294 3.265739 2.568027 4.357020 9 H 2.223840 3.146318 2.501159 3.032826 4.079458 10 H 3.483657 4.477984 4.162064 3.633902 5.357114 11 H 2.744356 3.712249 3.608865 2.383063 4.337346 12 C 2.724948 1.531790 2.949432 3.568979 2.093699 13 C 3.314671 2.601095 3.377946 4.331143 3.318581 14 H 3.594014 2.181633 3.777202 4.291836 2.301092 15 H 4.371096 3.548686 4.355481 5.377842 4.133672 16 H 3.149998 2.936022 3.185455 4.221470 3.806417 6 7 8 9 10 6 H 0.000000 7 C 2.822048 0.000000 8 C 3.371165 1.316572 0.000000 9 H 3.447927 1.065408 2.052348 0.000000 10 H 4.247118 2.092091 1.073440 2.393320 0.000000 11 H 3.380818 2.093778 1.074902 3.024769 1.824585 12 C 2.140124 3.449067 4.522082 3.493161 5.268582 13 C 3.144315 3.582997 4.723947 3.226836 5.263941 14 H 2.641542 4.469420 5.485423 4.567412 6.262061 15 H 4.044766 4.629715 5.752529 4.182786 6.225777 16 H 3.448026 3.019645 4.160393 2.414385 4.564083 11 12 13 14 15 11 H 0.000000 12 C 4.931402 0.000000 13 C 5.375759 1.316909 0.000000 14 H 5.787197 1.075828 2.031864 0.000000 15 H 6.424993 2.081505 1.073725 2.335775 0.000000 16 H 4.965133 2.098448 1.058788 3.009049 1.803890 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 0.614162 0.732270 0.612305 2 6 0 -0.655551 1.045411 -0.262372 3 1 0 0.295699 0.681484 1.648412 4 1 0 1.280094 1.581471 0.504721 5 1 0 -0.993221 2.031282 0.038795 6 1 0 -0.299140 1.108345 -1.285780 7 6 0 1.434362 -0.493912 0.260732 8 6 0 2.563611 -0.444051 -0.414302 9 1 0 1.073912 -1.443328 0.582880 10 1 0 3.120084 -1.330305 -0.653398 11 1 0 2.981189 0.486176 -0.754482 12 6 0 -1.912998 0.170978 -0.238433 13 6 0 -2.090919 -1.100456 0.054905 14 1 0 -2.796698 0.716005 -0.520262 15 1 0 -3.067279 -1.544227 0.003174 16 1 0 -1.310637 -1.748343 0.358935 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8710600 1.8943387 1.6317631 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 215.6876973222 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) = -231.680741326 A.U. after 13 cycles Convg = 0.3170D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006949748 -0.004668227 0.004665817 2 6 0.007191590 -0.006123995 0.000535641 3 1 0.002005229 0.000093327 0.000931441 4 1 -0.004301600 0.002619129 0.001143073 5 1 0.002855998 0.002481452 -0.002811956 6 1 -0.004510584 0.001245395 -0.002795550 7 6 -0.004982323 0.002473321 -0.007628277 8 6 0.000437270 0.000869108 -0.000368813 9 1 -0.003871817 -0.005928172 0.003414667 10 1 0.000073711 0.000195932 0.000310184 11 1 0.000112613 -0.000045915 -0.000273014 12 6 0.002832987 0.000757920 0.003339875 13 6 -0.000986546 0.005843305 -0.000897413 14 1 0.000136319 0.002792523 -0.002855992 15 1 -0.000330506 0.000505106 -0.000417731 16 1 0.010287404 -0.003110209 0.003708048 ------------------------------------------------------------------- Cartesian Forces: Max 0.010287404 RMS 0.003589778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025835978 RMS 0.005931662 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.50D-02 DEPred=-6.85D-02 R= 2.19D-01 Trust test= 2.19D-01 RLast= 3.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00635 0.00640 0.01671 0.01693 Eigenvalues --- 0.03194 0.03194 0.03194 0.03195 0.03225 Eigenvalues --- 0.03851 0.05349 0.05447 0.10071 0.10794 Eigenvalues --- 0.13342 0.13783 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21999 0.22038 Eigenvalues --- 0.22144 0.27033 0.30922 0.31362 0.35370 Eigenvalues --- 0.35371 0.35441 0.35442 0.36036 0.36520 Eigenvalues --- 0.36559 0.36633 0.36799 0.36799 0.62817 Eigenvalues --- 0.62832 0.86355 RFO step: Lambda=-7.34634789D-03 EMin= 2.42683450D-03 Quartic linear search produced a step of -0.41293. Iteration 1 RMS(Cart)= 0.15419439 RMS(Int)= 0.02374948 Iteration 2 RMS(Cart)= 0.06094712 RMS(Int)= 0.00088560 Iteration 3 RMS(Cart)= 0.00168832 RMS(Int)= 0.00037862 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00037862 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97311 -0.01311 -0.01406 0.00219 -0.01187 2.96124 R2 2.05061 0.00025 0.00007 0.00026 0.00033 2.05093 R3 2.04945 0.00009 0.00008 -0.00004 0.00004 2.04948 R4 2.86582 -0.00363 -0.00519 0.00482 -0.00036 2.86546 R5 2.04986 0.00037 -0.00009 0.00081 0.00072 2.05058 R6 2.05134 0.00102 -0.00023 0.00220 0.00197 2.05331 R7 2.89466 -0.01279 -0.01711 0.01443 -0.00268 2.89199 R8 2.48796 0.00083 -0.00012 0.00108 0.00096 2.48892 R9 2.01333 0.00737 0.00802 -0.00680 0.00122 2.01455 R10 2.02851 -0.00012 0.00000 -0.00018 -0.00018 2.02833 R11 2.03127 0.00011 -0.00010 0.00040 0.00030 2.03157 R12 2.48860 -0.00161 -0.00039 -0.00052 -0.00091 2.48769 R13 2.03302 0.00165 -0.00011 0.00288 0.00276 2.03578 R14 2.02905 -0.00004 -0.00023 0.00046 0.00024 2.02928 R15 2.00082 0.01124 0.01248 -0.01104 0.00144 2.00226 A1 1.87895 0.00712 0.00469 -0.02511 -0.02071 1.85824 A2 1.85933 0.00164 0.01614 -0.00262 0.01279 1.87212 A3 2.05841 -0.01745 -0.04000 0.02676 -0.01399 2.04442 A4 1.88764 -0.00302 -0.00147 0.01806 0.01740 1.90504 A5 1.92009 0.00334 -0.00105 -0.03677 -0.03793 1.88216 A6 1.85252 0.00890 0.02382 0.02260 0.04598 1.89851 A7 1.85226 0.00543 0.01907 -0.00854 0.00952 1.86178 A8 1.84492 0.01141 0.01874 -0.02803 -0.00885 1.83607 A9 2.14146 -0.02584 -0.07430 0.06922 -0.00565 2.13581 A10 1.88732 -0.00502 -0.00134 0.02571 0.02590 1.91323 A11 1.83273 0.01025 0.03200 -0.00769 0.02383 1.85656 A12 1.89374 0.00466 0.00982 -0.04965 -0.03929 1.85445 A13 2.15572 0.00060 0.00657 -0.01131 -0.00492 2.15080 A14 2.05719 -0.00290 -0.01319 0.01280 -0.00057 2.05662 A15 2.07027 0.00230 0.00661 -0.00140 0.00503 2.07530 A16 2.12654 -0.00015 0.00019 -0.00083 -0.00065 2.12589 A17 2.12733 0.00028 -0.00028 0.00144 0.00116 2.12849 A18 2.02931 -0.00013 0.00009 -0.00061 -0.00052 2.02879 A19 2.29900 -0.01504 -0.05259 0.06406 0.01144 2.31045 A20 1.96168 0.00420 0.02624 -0.04371 -0.01749 1.94418 A21 2.02249 0.01084 0.02634 -0.02041 0.00590 2.02840 A22 2.10732 0.00016 0.00812 -0.01279 -0.00468 2.10264 A23 2.15937 -0.00178 -0.01351 0.01596 0.00244 2.16181 A24 2.01646 0.00162 0.00539 -0.00311 0.00227 2.01873 D1 1.12080 0.00090 -0.00557 -0.21265 -0.21816 0.90264 D2 3.12272 0.00273 0.01161 -0.19989 -0.18858 2.93415 D3 -0.98043 0.00012 -0.01250 -0.24346 -0.25610 -1.23653 D4 -0.90064 0.00013 -0.01467 -0.22007 -0.23441 -1.13505 D5 1.10128 0.00196 0.00251 -0.20731 -0.20482 0.89646 D6 -3.00187 -0.00065 -0.02161 -0.25087 -0.27235 3.00896 D7 -2.97857 -0.00163 -0.03123 -0.26434 -0.29540 3.00922 D8 -0.97665 0.00020 -0.01405 -0.25158 -0.26581 -1.24247 D9 1.20338 -0.00240 -0.03816 -0.29514 -0.33334 0.87004 D10 1.76333 -0.00002 0.01469 0.08764 0.10248 1.86580 D11 -1.38200 0.00004 0.02012 0.11907 0.13934 -1.24266 D12 -2.35644 -0.00110 -0.00900 0.04167 0.03301 -2.32343 D13 0.78142 -0.00104 -0.00357 0.07309 0.06987 0.85129 D14 -0.31818 0.00197 0.00240 0.05680 0.05872 -0.25947 D15 2.81968 0.00203 0.00783 0.08823 0.09558 2.91526 D16 -0.44668 0.00036 0.00319 0.00874 0.01246 -0.43422 D17 2.70041 0.00056 0.00482 0.02217 0.02746 2.72787 D18 -2.55709 0.00157 0.00283 -0.02075 -0.01873 -2.57582 D19 0.59000 0.00176 0.00446 -0.00732 -0.00373 0.58627 D20 1.71131 0.00010 -0.01826 -0.02382 -0.04171 1.66960 D21 -1.42479 0.00030 -0.01663 -0.01039 -0.02671 -1.45150 D22 -3.13545 -0.00028 0.00313 0.01202 0.01514 -3.12031 D23 0.00904 -0.00014 0.00356 0.01510 0.01865 0.02769 D24 0.00990 -0.00033 -0.00244 -0.01965 -0.02208 -0.01219 D25 -3.12880 -0.00019 -0.00201 -0.01657 -0.01857 3.13581 D26 -3.13027 0.00021 0.00100 0.00872 0.00977 -3.12050 D27 0.01973 -0.00019 -0.00085 -0.00147 -0.00228 0.01745 D28 0.00567 -0.00001 -0.00069 -0.00512 -0.00585 -0.00019 D29 -3.12752 -0.00041 -0.00254 -0.01531 -0.01790 3.13777 Item Value Threshold Converged? Maximum Force 0.025836 0.000450 NO RMS Force 0.005932 0.000300 NO Maximum Displacement 0.526812 0.001800 NO RMS Displacement 0.211125 0.001200 NO Predicted change in Energy=-8.408494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710555 0.838033 0.428768 2 6 0 -0.623454 0.711329 -0.383587 3 1 0 0.426455 1.010800 1.461885 4 1 0 1.234505 1.710201 0.053233 5 1 0 -1.221627 1.582665 -0.137726 6 1 0 -0.326387 0.755551 -1.427816 7 6 0 1.654038 -0.348645 0.398656 8 6 0 2.786055 -0.353839 -0.274550 9 1 0 1.364799 -1.228087 0.927232 10 1 0 3.427814 -1.213942 -0.295491 11 1 0 3.122324 0.503745 -0.828831 12 6 0 -1.550556 -0.499231 -0.252944 13 6 0 -1.335694 -1.746386 0.109580 14 1 0 -2.560719 -0.252787 -0.534707 15 1 0 -2.139837 -2.458056 0.115397 16 1 0 -0.389748 -2.120385 0.406160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567021 0.000000 3 H 1.085307 2.144238 0.000000 4 H 1.084541 2.154198 1.768165 0.000000 5 H 2.146793 1.085120 2.366845 2.466844 0.000000 6 H 2.128135 1.086562 2.997047 2.353985 1.774797 7 C 1.516335 2.631049 2.117902 2.129360 3.505298 8 C 2.494577 3.573685 3.231897 2.602885 4.453121 9 H 2.223815 3.071275 2.485752 3.068288 3.965358 10 H 3.481185 4.486335 4.128681 3.671897 5.428002 11 H 2.740426 3.777855 3.573821 2.407786 4.528975 12 C 2.713970 1.530373 3.021490 3.568179 2.110867 13 C 3.311832 2.605928 3.540617 4.307794 3.340172 14 H 3.580420 2.169182 3.808705 4.313087 2.306435 15 H 4.368883 3.548718 4.520160 5.363247 4.151458 16 H 3.156487 2.949054 3.403683 4.175661 3.834111 6 7 8 9 10 6 H 0.000000 7 C 2.911586 0.000000 8 C 3.499724 1.317079 0.000000 9 H 3.513002 1.066054 2.056346 0.000000 10 H 4.388062 2.092095 1.073345 2.398183 0.000000 11 H 3.509387 2.095032 1.075061 3.028514 1.824342 12 C 2.110306 3.273635 4.339102 3.228521 5.029592 13 C 3.105153 3.312965 4.367557 2.868772 4.810258 14 H 2.608952 4.317931 5.354053 4.300950 6.069891 15 H 3.999672 4.350096 5.370679 3.801891 5.719736 16 H 3.411523 2.704843 3.697265 2.036209 3.985941 11 12 13 14 15 11 H 0.000000 12 C 4.813878 0.000000 13 C 5.081105 1.316429 0.000000 14 H 5.740717 1.077290 2.036328 0.000000 15 H 6.111806 2.078443 1.073850 2.337304 0.000000 16 H 4.554768 2.100008 1.059551 3.014344 1.805928 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 0.633248 0.922881 0.488803 2 6 0 -0.725009 1.107072 -0.270648 3 1 0 0.417095 1.059928 1.543500 4 1 0 1.297700 1.712888 0.156206 5 1 0 -1.144362 2.049706 0.065613 6 1 0 -0.456389 1.181220 -1.320868 7 6 0 1.340073 -0.409050 0.328707 8 6 0 2.430926 -0.565174 -0.392652 9 1 0 0.909443 -1.261261 0.802801 10 1 0 2.901925 -1.522982 -0.505938 11 1 0 2.902948 0.259158 -0.896069 12 6 0 -1.855332 0.078584 -0.189256 13 6 0 -1.863638 -1.212099 0.069689 14 1 0 -2.810626 0.526531 -0.406768 15 1 0 -2.784809 -1.763886 0.058330 16 1 0 -0.994533 -1.774583 0.295336 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1382228 2.1226616 1.7226453 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 217.6439781534 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) = -231.678917938 A.U. after 13 cycles Convg = 0.2848D-08 -V/T = 2.0019 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 -0.009825034 -0.011069757 0.013031777 2 6 0.010590035 -0.011161211 -0.005286495 3 1 0.002717632 0.003742266 0.001317724 4 1 -0.001906942 0.000476452 0.002118628 5 1 0.002230603 0.001524650 -0.004901415 6 1 -0.005706059 0.004758976 -0.002322188 7 6 -0.000636802 0.005768154 -0.014800126 8 6 0.001183879 0.000036327 0.000819047 9 1 -0.001993403 -0.001589796 0.005027586 10 1 0.000501994 0.000178223 0.000394580 11 1 -0.000246269 -0.000346565 -0.000206979 12 6 -0.001694414 0.004955214 0.005256867 13 6 -0.001464379 0.003778977 -0.000546157 14 1 -0.000238224 0.001155272 -0.001297194 15 1 -0.000283343 0.000404484 -0.000555676 16 1 0.006770729 -0.002611667 0.001950021 ------------------------------------------------------------------- Cartesian Forces: Max 0.014800126 RMS 0.004991827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011771315 RMS 0.003191391 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.82D-03 DEPred=-8.41D-03 R=-2.17D-01 Trust test=-2.17D-01 RLast= 8.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00605 0.00663 0.01696 0.01721 Eigenvalues --- 0.03182 0.03194 0.03194 0.03195 0.03342 Eigenvalues --- 0.04119 0.05360 0.05709 0.09994 0.10701 Eigenvalues --- 0.13287 0.13560 0.15846 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16137 0.21916 0.22145 Eigenvalues --- 0.22528 0.26801 0.29690 0.31293 0.32227 Eigenvalues --- 0.35372 0.35383 0.35442 0.35638 0.36521 Eigenvalues --- 0.36568 0.36630 0.36793 0.36800 0.36998 Eigenvalues --- 0.62830 0.62854 RFO step: Lambda=-8.65852272D-03 EMin= 1.69088405D-03 Quartic linear search produced a step of -0.84031. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.13871660 RMS(Int)= 0.04325349 Iteration 2 RMS(Cart)= 0.11494304 RMS(Int)= 0.00247420 Iteration 3 RMS(Cart)= 0.00446674 RMS(Int)= 0.00052267 Iteration 4 RMS(Cart)= 0.00000728 RMS(Int)= 0.00052266 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96124 -0.00492 0.00998 -0.03054 -0.02057 2.94068 R2 2.05093 0.00114 -0.00027 0.00190 0.00162 2.05255 R3 2.04948 -0.00127 -0.00003 -0.00163 -0.00166 2.04783 R4 2.86546 -0.00373 0.00031 -0.01074 -0.01043 2.85502 R5 2.05058 -0.00112 -0.00060 -0.00100 -0.00161 2.04897 R6 2.05331 0.00087 -0.00165 0.00262 0.00096 2.05427 R7 2.89199 -0.00754 0.00225 -0.02934 -0.02709 2.86489 R8 2.48892 0.00072 -0.00080 0.00124 0.00044 2.48935 R9 2.01455 0.00435 -0.00103 0.01450 0.01347 2.02802 R10 2.02833 0.00015 0.00015 0.00004 0.00019 2.02852 R11 2.03157 -0.00025 -0.00025 -0.00017 -0.00042 2.03115 R12 2.48769 -0.00044 0.00076 -0.00154 -0.00077 2.48692 R13 2.03578 0.00083 -0.00232 0.00332 0.00100 2.03678 R14 2.02928 -0.00006 -0.00020 -0.00010 -0.00030 2.02899 R15 2.00226 0.00751 -0.00121 0.02316 0.02195 2.02421 A1 1.85824 0.00461 0.01740 0.03312 0.05167 1.90991 A2 1.87212 -0.00003 -0.01075 -0.00935 -0.02113 1.85100 A3 2.04442 -0.00597 0.01175 -0.04897 -0.03731 2.00711 A4 1.90504 -0.00277 -0.01462 -0.01285 -0.02728 1.87777 A5 1.88216 0.00282 0.03187 0.01594 0.04871 1.93087 A6 1.89851 0.00134 -0.03864 0.02273 -0.01739 1.88112 A7 1.86178 0.00246 -0.00800 0.00798 -0.00097 1.86081 A8 1.83607 0.00729 0.00744 0.05297 0.06211 1.89818 A9 2.13581 -0.01177 0.00475 -0.07594 -0.07071 2.06509 A10 1.91323 -0.00510 -0.02177 -0.02858 -0.05057 1.86266 A11 1.85656 0.00381 -0.02002 0.02815 0.00675 1.86331 A12 1.85445 0.00304 0.03302 0.01443 0.04901 1.90346 A13 2.15080 0.00259 0.00413 0.00663 0.01040 2.16120 A14 2.05662 -0.00371 0.00048 -0.01774 -0.01762 2.03901 A15 2.07530 0.00117 -0.00423 0.01195 0.00735 2.08265 A16 2.12589 0.00022 0.00054 0.00020 0.00075 2.12664 A17 2.12849 -0.00008 -0.00097 0.00058 -0.00039 2.12809 A18 2.02879 -0.00014 0.00044 -0.00080 -0.00036 2.02843 A19 2.31045 -0.00719 -0.00961 -0.04490 -0.05449 2.25596 A20 1.94418 0.00230 0.01470 0.00885 0.02358 1.96776 A21 2.02840 0.00488 -0.00496 0.03586 0.03093 2.05932 A22 2.10264 -0.00081 0.00393 -0.00193 0.00201 2.10465 A23 2.16181 0.00032 -0.00205 -0.00428 -0.00631 2.15550 A24 2.01873 0.00049 -0.00190 0.00618 0.00429 2.02302 D1 0.90264 -0.00024 0.18332 0.08522 0.26886 1.17151 D2 2.93415 -0.00151 0.15846 0.08118 0.23991 -3.10912 D3 -1.23653 0.00103 0.21521 0.09582 0.31056 -0.92598 D4 -1.13505 0.00069 0.19698 0.08816 0.28580 -0.84925 D5 0.89646 -0.00058 0.17212 0.08411 0.25685 1.15330 D6 3.00896 0.00196 0.22886 0.09876 0.32749 -2.94674 D7 3.00922 0.00311 0.24822 0.09973 0.34780 -2.92617 D8 -1.24247 0.00183 0.22337 0.09568 0.31885 -0.92361 D9 0.87004 0.00437 0.28011 0.11032 0.38949 1.25953 D10 1.86580 -0.00203 -0.08611 -0.01124 -0.09706 1.76874 D11 -1.24266 -0.00379 -0.11709 -0.04168 -0.15810 -1.40076 D12 -2.32343 0.00221 -0.02774 0.01177 -0.01646 -2.33989 D13 0.85129 0.00044 -0.05871 -0.01867 -0.07750 0.77380 D14 -0.25947 0.00121 -0.04934 0.01786 -0.03184 -0.29131 D15 2.91526 -0.00055 -0.08031 -0.01258 -0.09288 2.82237 D16 -0.43422 -0.00194 -0.01047 0.00795 -0.00205 -0.43627 D17 2.72787 -0.00158 -0.02307 0.01888 -0.00367 2.72420 D18 -2.57582 -0.00009 0.01574 0.02765 0.04335 -2.53247 D19 0.58627 0.00027 0.00313 0.03858 0.04173 0.62800 D20 1.66960 0.00250 0.03505 0.04015 0.07469 1.74429 D21 -1.45150 0.00286 0.02244 0.05108 0.07307 -1.37842 D22 -3.12031 -0.00138 -0.01272 -0.02486 -0.03786 3.12502 D23 0.02769 -0.00119 -0.01567 -0.02080 -0.03674 -0.00906 D24 -0.01219 0.00031 0.01856 0.00535 0.02418 0.01199 D25 3.13581 0.00050 0.01560 0.00941 0.02529 -3.12208 D26 -3.12050 0.00053 -0.00821 0.01094 0.00269 -3.11781 D27 0.01745 0.00008 0.00191 0.00012 0.00199 0.01944 D28 -0.00019 0.00012 0.00492 -0.00071 0.00425 0.00406 D29 3.13777 -0.00033 0.01504 -0.01153 0.00355 3.14132 Item Value Threshold Converged? Maximum Force 0.011771 0.000450 NO RMS Force 0.003191 0.000300 NO Maximum Displacement 0.611122 0.001800 NO RMS Displacement 0.216426 0.001200 NO Predicted change in Energy=-4.628740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662971 0.685236 0.495096 2 6 0 -0.552825 0.634968 -0.474894 3 1 0 0.306711 0.687409 1.521171 4 1 0 1.150365 1.636331 0.315679 5 1 0 -1.076590 1.577926 -0.364703 6 1 0 -0.183554 0.599820 -1.496721 7 6 0 1.688815 -0.404794 0.290078 8 6 0 2.831354 -0.227245 -0.341101 9 1 0 1.465477 -1.365717 0.712536 10 1 0 3.544539 -1.021310 -0.455632 11 1 0 3.105389 0.721923 -0.764498 12 6 0 -1.581703 -0.461702 -0.282299 13 6 0 -1.442412 -1.645747 0.274964 14 1 0 -2.546905 -0.203169 -0.686323 15 1 0 -2.268943 -2.329674 0.318648 16 1 0 -0.524165 -1.993286 0.703257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556139 0.000000 3 H 1.086165 2.173897 0.000000 4 H 1.083663 2.128049 1.750833 0.000000 5 H 2.135935 1.084270 2.502611 2.329305 0.000000 6 H 2.165926 1.087073 3.058709 2.477597 1.742317 7 C 1.510813 2.586743 2.149118 2.111108 3.465167 8 C 2.496745 3.494851 3.267793 2.594224 4.304791 9 H 2.213076 3.079979 2.492379 3.044517 4.035787 10 H 3.481324 4.419504 4.160649 3.659241 5.302747 11 H 2.748332 3.670690 3.613595 2.413513 4.287368 12 C 2.637872 1.516036 2.852905 3.496215 2.102858 13 C 3.148742 2.560334 3.171132 4.182845 3.306821 14 H 3.533881 2.173368 3.716084 4.249421 2.331859 15 H 4.209149 3.516229 4.145220 5.236494 4.142223 16 H 2.937193 2.880378 2.923262 4.016016 3.768191 6 7 8 9 10 6 H 0.000000 7 C 2.776269 0.000000 8 C 3.333041 1.317310 0.000000 9 H 3.385773 1.073184 2.066855 0.000000 10 H 4.196499 2.092817 1.073447 2.409509 0.000000 11 H 3.371677 2.094828 1.074839 3.037957 1.824037 12 C 2.134589 3.320715 4.419672 3.330502 5.159609 13 C 3.125086 3.368201 4.544971 2.953930 5.078717 14 H 2.624303 4.351475 5.389381 4.405398 6.150468 15 H 4.028194 4.401117 5.555943 3.876886 6.008984 16 H 3.417619 2.755232 3.933076 2.086289 4.340750 11 12 13 14 15 11 H 0.000000 12 C 4.858221 0.000000 13 C 5.231523 1.316020 0.000000 14 H 5.728030 1.077817 2.055482 0.000000 15 H 6.274463 2.079124 1.073693 2.368386 0.000000 16 H 4.764486 2.106052 1.071166 3.037585 1.818057 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 0.546800 0.710501 0.651604 2 6 0 -0.652608 1.064710 -0.274422 3 1 0 0.191942 0.585313 1.670504 4 1 0 1.201962 1.573559 0.636751 5 1 0 -0.994223 2.049620 0.023727 6 1 0 -0.291058 1.154905 -1.295634 7 6 0 1.355270 -0.489955 0.218204 8 6 0 2.514085 -0.408221 -0.402902 9 1 0 0.956622 -1.456029 0.462141 10 1 0 3.069329 -1.283041 -0.683407 11 1 0 2.960400 0.537459 -0.651440 12 6 0 -1.866863 0.157150 -0.257465 13 6 0 -1.950870 -1.115508 0.066868 14 1 0 -2.765891 0.657920 -0.577880 15 1 0 -2.889461 -1.633563 0.007859 16 1 0 -1.114510 -1.698201 0.396060 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8122634 2.0283332 1.7331276 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 218.5057056936 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) = -231.684921536 A.U. after 13 cycles Convg = 0.3691D-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 -0.001620486 0.000629187 -0.003328327 2 6 0.001254970 -0.001384125 0.004387545 3 1 -0.000434358 -0.001508112 -0.001392222 4 1 0.000644891 0.001459635 0.001874005 5 1 -0.000425874 0.001796656 -0.001175970 6 1 0.000134090 -0.000452113 0.000491398 7 6 0.001334522 0.000032832 0.000649879 8 6 -0.000716693 -0.000549293 0.000412242 9 1 0.000433868 -0.000423114 -0.000906118 10 1 -0.000370523 -0.000179339 -0.000538877 11 1 -0.000030500 0.000138917 0.000136510 12 6 -0.000261573 0.000774809 -0.001645743 13 6 0.000589189 0.000582212 0.001280846 14 1 0.000122576 -0.001394895 -0.000677793 15 1 0.000111386 -0.000097259 0.000628910 16 1 -0.000765485 0.000574002 -0.000196285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387545 RMS 0.001180826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002534021 RMS 0.001050626 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 DE= -4.18D-03 DEPred=-4.63D-03 R= 9.03D-01 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.5227D-01 7.0791D-01 Trust test= 9.03D-01 RLast= 2.36D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00613 0.00654 0.01704 0.01755 Eigenvalues --- 0.03188 0.03194 0.03195 0.03199 0.03587 Eigenvalues --- 0.04733 0.05426 0.06166 0.09763 0.10194 Eigenvalues --- 0.13231 0.13772 0.15944 0.16000 0.16000 Eigenvalues --- 0.16001 0.16093 0.16515 0.21845 0.22055 Eigenvalues --- 0.22821 0.27554 0.30046 0.31398 0.33347 Eigenvalues --- 0.35363 0.35380 0.35440 0.35543 0.36523 Eigenvalues --- 0.36558 0.36636 0.36799 0.36801 0.39410 Eigenvalues --- 0.62838 0.62901 RFO step: Lambda=-2.71663580D-03 EMin= 2.08138950D-03 Quartic linear search produced a step of 0.11456. Iteration 1 RMS(Cart)= 0.17268400 RMS(Int)= 0.01047956 Iteration 2 RMS(Cart)= 0.01565175 RMS(Int)= 0.00016753 Iteration 3 RMS(Cart)= 0.00009483 RMS(Int)= 0.00015403 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94068 -0.00253 -0.00372 -0.00432 -0.00804 2.93264 R2 2.05255 -0.00118 0.00022 -0.00451 -0.00429 2.04827 R3 2.04783 0.00126 -0.00019 0.00470 0.00452 2.05234 R4 2.85502 0.00118 -0.00124 0.00500 0.00376 2.85878 R5 2.04897 0.00165 -0.00010 0.00526 0.00516 2.05413 R6 2.05427 -0.00040 0.00034 -0.00312 -0.00278 2.05149 R7 2.86489 -0.00026 -0.00341 -0.00058 -0.00399 2.86090 R8 2.48935 -0.00105 0.00016 -0.00270 -0.00254 2.48682 R9 2.02802 -0.00007 0.00168 -0.00052 0.00116 2.02919 R10 2.02852 -0.00006 0.00000 -0.00016 -0.00016 2.02836 R11 2.03115 0.00006 -0.00001 0.00013 0.00012 2.03127 R12 2.48692 -0.00023 -0.00019 0.00017 -0.00003 2.48689 R13 2.03678 -0.00019 0.00043 -0.00284 -0.00241 2.03437 R14 2.02899 0.00000 -0.00001 -0.00019 -0.00020 2.02879 R15 2.02421 -0.00092 0.00268 -0.00340 -0.00072 2.02349 A1 1.90991 -0.00044 0.00355 -0.01490 -0.01146 1.89845 A2 1.85100 0.00218 -0.00096 0.03221 0.03139 1.88238 A3 2.00711 -0.00245 -0.00588 -0.01718 -0.02312 1.98399 A4 1.87777 -0.00045 -0.00113 -0.00116 -0.00226 1.87550 A5 1.93087 0.00119 0.00124 0.00529 0.00624 1.93711 A6 1.88112 0.00011 0.00328 -0.00196 0.00146 1.88257 A7 1.86081 0.00208 0.00098 0.02885 0.03016 1.89098 A8 1.89818 -0.00071 0.00610 -0.02037 -0.01442 1.88375 A9 2.06509 -0.00225 -0.00875 -0.03058 -0.03935 2.02574 A10 1.86266 -0.00055 -0.00283 -0.00121 -0.00412 1.85854 A11 1.86331 0.00019 0.00350 0.01140 0.01518 1.87848 A12 1.90346 0.00138 0.00111 0.01534 0.01586 1.91932 A13 2.16120 -0.00013 0.00063 0.00247 0.00281 2.16401 A14 2.03901 0.00093 -0.00208 0.00573 0.00335 2.04236 A15 2.08265 -0.00078 0.00142 -0.00708 -0.00595 2.07670 A16 2.12664 -0.00001 0.00001 0.00010 0.00007 2.12671 A17 2.12809 -0.00012 0.00009 -0.00146 -0.00141 2.12669 A18 2.02843 0.00013 -0.00010 0.00146 0.00132 2.02975 A19 2.25596 -0.00227 -0.00493 -0.03323 -0.03832 2.21764 A20 1.96776 0.00215 0.00070 0.03242 0.03295 2.00071 A21 2.05932 0.00013 0.00422 0.00135 0.00542 2.06474 A22 2.10465 0.00071 -0.00031 0.01267 0.01226 2.11692 A23 2.15550 -0.00056 -0.00044 -0.01210 -0.01264 2.14286 A24 2.02302 -0.00015 0.00075 -0.00047 0.00018 2.02320 D1 1.17151 0.00127 0.00581 0.20063 0.20631 1.37781 D2 -3.10912 0.00136 0.00588 0.20410 0.20970 -2.89943 D3 -0.92598 0.00084 0.00624 0.18281 0.18918 -0.73680 D4 -0.84925 0.00085 0.00589 0.19220 0.19803 -0.65122 D5 1.15330 0.00094 0.00596 0.19566 0.20142 1.35472 D6 -2.94674 0.00042 0.00632 0.17437 0.18090 -2.76584 D7 -2.92617 0.00064 0.00600 0.18243 0.18850 -2.73766 D8 -0.92361 0.00072 0.00608 0.18589 0.19190 -0.73172 D9 1.25953 0.00021 0.00643 0.16461 0.17138 1.43091 D10 1.76874 0.00064 0.00062 -0.02059 -0.02002 1.74873 D11 -1.40076 0.00135 -0.00215 0.02654 0.02445 -1.37631 D12 -2.33989 -0.00089 0.00190 -0.04973 -0.04791 -2.38780 D13 0.77380 -0.00017 -0.00087 -0.00260 -0.00345 0.77035 D14 -0.29131 -0.00070 0.00308 -0.04934 -0.04629 -0.33760 D15 2.82237 0.00002 0.00031 -0.00221 -0.00183 2.82055 D16 -0.43627 0.00226 0.00119 0.15362 0.15492 -0.28136 D17 2.72420 0.00182 0.00272 0.11832 0.12098 2.84517 D18 -2.53247 0.00086 0.00282 0.12682 0.12985 -2.40262 D19 0.62800 0.00042 0.00435 0.09151 0.09590 0.72391 D20 1.74429 0.00071 0.00378 0.11473 0.11845 1.86274 D21 -1.37842 0.00027 0.00531 0.07942 0.08450 -1.29392 D22 3.12502 0.00096 -0.00260 0.04816 0.04548 -3.11269 D23 -0.00906 0.00050 -0.00207 0.03107 0.02891 0.01986 D24 0.01199 0.00020 0.00024 -0.00027 0.00005 0.01204 D25 -3.12208 -0.00026 0.00077 -0.01737 -0.01652 -3.13860 D26 -3.11781 -0.00067 0.00143 -0.03505 -0.03350 3.13188 D27 0.01944 -0.00003 -0.00003 -0.00663 -0.00654 0.01290 D28 0.00406 -0.00019 -0.00018 0.00208 0.00177 0.00583 D29 3.14132 0.00045 -0.00164 0.03049 0.02873 -3.11314 Item Value Threshold Converged? Maximum Force 0.002534 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.522822 0.001800 NO RMS Displacement 0.174986 0.001200 NO Predicted change in Energy=-2.212805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640611 0.581378 0.514375 2 6 0 -0.518037 0.595919 -0.517939 3 1 0 0.225505 0.418971 1.502374 4 1 0 1.100987 1.565024 0.512037 5 1 0 -1.001184 1.568748 -0.476271 6 1 0 -0.083669 0.509862 -1.509124 7 6 0 1.717070 -0.435540 0.205043 8 6 0 2.864300 -0.141075 -0.368475 9 1 0 1.510927 -1.457574 0.461940 10 1 0 3.593794 -0.894857 -0.595979 11 1 0 3.119339 0.866537 -0.642496 12 6 0 -1.589766 -0.456707 -0.329939 13 6 0 -1.512316 -1.544768 0.406264 14 1 0 -2.507984 -0.261258 -0.856831 15 1 0 -2.337307 -2.227767 0.480358 16 1 0 -0.643747 -1.795927 0.979923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551886 0.000000 3 H 1.083897 2.160053 0.000000 4 H 1.086053 2.149710 1.749478 0.000000 5 H 2.156796 1.086998 2.596495 2.322905 0.000000 6 H 2.150405 1.085601 3.028691 2.569410 1.740649 7 C 1.512803 2.565602 2.153608 2.115670 3.445325 8 C 2.499231 3.464925 3.282829 2.606789 4.228130 9 H 2.217550 3.048556 2.501248 3.050682 4.043460 10 H 3.483309 4.374432 4.180263 3.673255 5.215122 11 H 2.750229 3.649555 3.629746 2.427875 4.183233 12 C 2.600974 1.513924 2.723856 3.469361 2.114310 13 C 3.027751 2.534813 2.842138 4.063415 3.276294 14 H 3.536084 2.193054 3.674305 4.270102 2.400874 15 H 4.093953 3.504217 3.823316 5.119388 4.136894 16 H 2.741877 2.824946 2.436048 3.815627 3.683653 6 7 8 9 10 6 H 0.000000 7 C 2.659852 0.000000 8 C 3.227277 1.315966 0.000000 9 H 3.209149 1.073800 2.062614 0.000000 10 H 4.041138 2.091578 1.073362 2.402952 0.000000 11 H 3.337292 2.092864 1.074902 3.034511 1.824768 12 C 2.143142 3.349898 4.465401 3.353074 5.208843 13 C 3.151388 3.420498 4.661044 3.025012 5.243971 14 H 2.626293 4.359935 5.395773 4.395677 6.140129 15 H 4.065900 4.441380 5.668467 3.924595 6.173582 16 H 3.438852 2.832764 4.106471 2.241743 4.610005 11 12 13 14 15 11 H 0.000000 12 C 4.901462 0.000000 13 C 5.326022 1.316006 0.000000 14 H 5.743224 1.076541 2.057708 0.000000 15 H 6.372637 2.086158 1.073587 2.384190 0.000000 16 H 4.886898 2.098619 1.070783 3.033851 1.817744 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 0.492002 0.535803 0.726407 2 6 0 -0.613251 1.056413 -0.230530 3 1 0 0.025111 0.178770 1.637106 4 1 0 1.124995 1.377101 0.992954 5 1 0 -0.910612 2.048962 0.098084 6 1 0 -0.172952 1.177024 -1.215477 7 6 0 1.372148 -0.531543 0.114289 8 6 0 2.570383 -0.302999 -0.379439 9 1 0 0.974381 -1.528162 0.074573 10 1 0 3.155502 -1.082054 -0.829790 11 1 0 3.014052 0.675902 -0.361430 12 6 0 -1.865087 0.210155 -0.323903 13 6 0 -2.010498 -1.037065 0.070011 14 1 0 -2.715834 0.713038 -0.750842 15 1 0 -2.948677 -1.548664 -0.033312 16 1 0 -1.220145 -1.596503 0.527119 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3391020 1.9697060 1.7345542 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 219.0413260767 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) = -231.686978047 A.U. after 13 cycles Convg = 0.3622D-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 0.001715573 0.003290162 -0.000063199 2 6 0.000942252 0.000952421 0.001317319 3 1 0.001027441 -0.000432400 0.000628184 4 1 -0.001078033 -0.000365866 0.000311630 5 1 0.000192200 -0.000262966 0.000582331 6 1 -0.001862086 -0.000689232 -0.001333195 7 6 -0.001694963 -0.001731414 0.000045864 8 6 0.000268528 0.000776891 -0.000811009 9 1 -0.000828918 -0.000591916 -0.000464964 10 1 0.000144624 0.000070006 0.000420591 11 1 0.000291622 0.000106062 0.000173215 12 6 0.000548682 -0.001013050 -0.000242217 13 6 -0.001383855 0.000881389 0.001861096 14 1 0.000911031 -0.000278800 -0.002148893 15 1 0.000171482 -0.000002298 -0.000382834 16 1 0.000634419 -0.000708988 0.000106081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290162 RMS 0.001014953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003765357 RMS 0.000860436 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.06D-03 DEPred=-2.21D-03 R= 9.29D-01 SS= 1.41D+00 RLast= 6.64D-01 DXNew= 4.2426D-01 1.9923D+00 Trust test= 9.29D-01 RLast= 6.64D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00496 0.00711 0.01711 0.01766 Eigenvalues --- 0.03192 0.03192 0.03196 0.03300 0.03755 Eigenvalues --- 0.04603 0.05409 0.06304 0.09567 0.09915 Eigenvalues --- 0.13059 0.13812 0.15967 0.15999 0.16000 Eigenvalues --- 0.16036 0.16083 0.16625 0.21878 0.21984 Eigenvalues --- 0.23583 0.27464 0.29943 0.31395 0.33316 Eigenvalues --- 0.35376 0.35386 0.35445 0.35597 0.36523 Eigenvalues --- 0.36554 0.36636 0.36800 0.36801 0.39457 Eigenvalues --- 0.62881 0.62997 RFO step: Lambda=-1.39974743D-03 EMin= 3.32210957D-03 Quartic linear search produced a step of 0.13590. Iteration 1 RMS(Cart)= 0.11048397 RMS(Int)= 0.00637961 Iteration 2 RMS(Cart)= 0.00845736 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00003355 RMS(Int)= 0.00006229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93264 0.00003 -0.00109 -0.00338 -0.00447 2.92817 R2 2.04827 0.00024 -0.00058 -0.00049 -0.00107 2.04719 R3 2.05234 -0.00079 0.00061 -0.00122 -0.00061 2.05174 R4 2.85878 -0.00024 0.00051 -0.00007 0.00044 2.85923 R5 2.05413 -0.00030 0.00070 0.00087 0.00157 2.05569 R6 2.05149 0.00053 -0.00038 0.00112 0.00074 2.05223 R7 2.86090 0.00006 -0.00054 -0.00089 -0.00144 2.85946 R8 2.48682 0.00092 -0.00035 0.00070 0.00035 2.48717 R9 2.02919 0.00061 0.00016 0.00191 0.00206 2.03125 R10 2.02836 -0.00004 -0.00002 -0.00006 -0.00008 2.02828 R11 2.03127 0.00012 0.00002 0.00025 0.00027 2.03154 R12 2.48689 0.00071 0.00000 0.00117 0.00117 2.48806 R13 2.03437 0.00022 -0.00033 0.00028 -0.00005 2.03432 R14 2.02879 -0.00016 -0.00003 -0.00048 -0.00050 2.02828 R15 2.02349 0.00074 -0.00010 0.00165 0.00155 2.02503 A1 1.89845 0.00180 -0.00156 0.00566 0.00386 1.90230 A2 1.88238 0.00085 0.00427 0.01681 0.02115 1.90353 A3 1.98399 -0.00377 -0.00314 -0.02293 -0.02609 1.95790 A4 1.87550 -0.00070 -0.00031 -0.00400 -0.00437 1.87113 A5 1.93711 0.00009 0.00085 -0.00411 -0.00343 1.93368 A6 1.88257 0.00187 0.00020 0.01008 0.01049 1.89307 A7 1.89098 0.00001 0.00410 0.01581 0.01993 1.91090 A8 1.88375 0.00099 -0.00196 0.00490 0.00280 1.88655 A9 2.02574 0.00075 -0.00535 -0.00195 -0.00736 2.01838 A10 1.85854 0.00006 -0.00056 -0.00708 -0.00768 1.85086 A11 1.87848 0.00001 0.00206 0.00372 0.00580 1.88429 A12 1.91932 -0.00187 0.00216 -0.01555 -0.01352 1.90580 A13 2.16401 -0.00067 0.00038 -0.00095 -0.00062 2.16338 A14 2.04236 -0.00009 0.00046 -0.00162 -0.00122 2.04114 A15 2.07670 0.00076 -0.00081 0.00247 0.00160 2.07831 A16 2.12671 -0.00014 0.00001 -0.00047 -0.00048 2.12623 A17 2.12669 0.00024 -0.00019 0.00078 0.00056 2.12725 A18 2.02975 -0.00009 0.00018 -0.00021 -0.00005 2.02970 A19 2.21764 0.00137 -0.00521 -0.00035 -0.00559 2.21205 A20 2.00071 -0.00160 0.00448 -0.00131 0.00314 2.00385 A21 2.06474 0.00023 0.00074 0.00180 0.00251 2.06725 A22 2.11692 -0.00041 0.00167 -0.00080 0.00084 2.11775 A23 2.14286 0.00055 -0.00172 0.00260 0.00085 2.14371 A24 2.02320 -0.00013 0.00002 -0.00151 -0.00152 2.02168 D1 1.37781 0.00057 0.02804 0.01706 0.04509 1.42290 D2 -2.89943 0.00117 0.02850 0.01939 0.04787 -2.85155 D3 -0.73680 0.00003 0.02571 0.00133 0.02707 -0.70973 D4 -0.65122 -0.00001 0.02691 0.00976 0.03659 -0.61464 D5 1.35472 0.00059 0.02737 0.01209 0.03937 1.39409 D6 -2.76584 -0.00054 0.02458 -0.00597 0.01857 -2.74727 D7 -2.73766 -0.00061 0.02562 -0.00024 0.02544 -2.71222 D8 -0.73172 -0.00001 0.02608 0.00208 0.02822 -0.70350 D9 1.43091 -0.00114 0.02329 -0.01597 0.00742 1.43833 D10 1.74873 0.00052 -0.00272 0.06079 0.05800 1.80673 D11 -1.37631 0.00057 0.00332 0.06720 0.07046 -1.30585 D12 -2.38780 0.00017 -0.00651 0.04807 0.04162 -2.34618 D13 0.77035 0.00022 -0.00047 0.05448 0.05408 0.82443 D14 -0.33760 0.00049 -0.00629 0.04696 0.04067 -0.29693 D15 2.82055 0.00054 -0.00025 0.05338 0.05313 2.87368 D16 -0.28136 0.00092 0.02105 0.17108 0.19211 -0.08925 D17 2.84517 0.00124 0.01644 0.18184 0.19823 3.04341 D18 -2.40262 0.00039 0.01765 0.14896 0.16663 -2.23599 D19 0.72391 0.00071 0.01303 0.15972 0.17276 0.89666 D20 1.86274 0.00129 0.01610 0.16348 0.17962 2.04235 D21 -1.29392 0.00161 0.01148 0.17425 0.18574 -1.10818 D22 -3.11269 -0.00036 0.00618 -0.00204 0.00414 -3.10855 D23 0.01986 0.00028 0.00393 0.01210 0.01602 0.03588 D24 0.01204 -0.00041 0.00001 -0.00860 -0.00859 0.00344 D25 -3.13860 0.00022 -0.00224 0.00553 0.00329 -3.13531 D26 3.13188 0.00047 -0.00455 0.01084 0.00630 3.13818 D27 0.01290 -0.00028 -0.00089 -0.00533 -0.00620 0.00670 D28 0.00583 0.00016 0.00024 -0.00025 -0.00002 0.00581 D29 -3.11314 -0.00059 0.00390 -0.01642 -0.01253 -3.12567 Item Value Threshold Converged? Maximum Force 0.003765 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.400564 0.001800 NO RMS Displacement 0.110349 0.001200 NO Predicted change in Energy=-9.635495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643828 0.548515 0.517967 2 6 0 -0.512012 0.591344 -0.513153 3 1 0 0.236400 0.318086 1.494955 4 1 0 1.097561 1.532736 0.583158 5 1 0 -1.006703 1.558922 -0.463767 6 1 0 -0.079735 0.525594 -1.507235 7 6 0 1.715132 -0.448567 0.134016 8 6 0 2.878243 -0.114942 -0.383793 9 1 0 1.485429 -1.489056 0.275488 10 1 0 3.602333 -0.853124 -0.671526 11 1 0 3.156918 0.911585 -0.539689 12 6 0 -1.568110 -0.481149 -0.357980 13 6 0 -1.551487 -1.485608 0.493066 14 1 0 -2.412025 -0.383163 -1.019111 15 1 0 -2.353001 -2.198459 0.530974 16 1 0 -0.754246 -1.641747 1.191892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549519 0.000000 3 H 1.083328 2.160391 0.000000 4 H 1.085732 2.163063 1.745951 0.000000 5 H 2.170017 1.087826 2.630887 2.350460 0.000000 6 H 2.150700 1.085995 3.025912 2.601942 1.736623 7 C 1.513038 2.541734 2.150944 2.123366 3.434493 8 C 2.499191 3.465458 3.270557 2.611640 4.230959 9 H 2.217833 2.989948 2.512556 3.062079 4.005919 10 H 3.483137 4.363417 4.170717 3.679734 5.206183 11 H 2.750651 3.682975 3.608524 2.426431 4.214326 12 C 2.592327 1.513163 2.707102 3.470918 2.118551 13 C 2.992939 2.531149 2.730135 4.016960 3.237512 14 H 3.545260 2.194472 3.718391 4.307567 2.460698 15 H 4.065343 3.501777 3.737279 5.082412 4.113386 16 H 2.684405 2.820027 2.216793 3.725196 3.612371 6 7 8 9 10 6 H 0.000000 7 C 2.619971 0.000000 8 C 3.228319 1.316153 0.000000 9 H 3.112339 1.074892 2.064647 0.000000 10 H 4.019565 2.091433 1.073317 2.404689 0.000000 11 H 3.400156 2.093476 1.075045 3.036686 1.824822 12 C 2.132974 3.320061 4.461483 3.277386 5.193281 13 C 3.195652 3.446037 4.719122 3.044703 5.321483 14 H 2.550232 4.285722 5.335027 4.253133 6.042697 15 H 4.091760 4.446280 5.704713 3.911786 6.222696 16 H 3.526701 2.939491 4.243688 2.424718 4.803544 11 12 13 14 15 11 H 0.000000 12 C 4.929363 0.000000 13 C 5.383512 1.316622 0.000000 14 H 5.737539 1.076517 2.059755 0.000000 15 H 6.417001 2.086971 1.073321 2.387791 0.000000 16 H 4.981474 2.100349 1.071602 3.036577 1.817349 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 0.481716 0.470388 0.747198 2 6 0 -0.597631 1.060695 -0.194904 3 1 0 -0.005631 0.022377 1.604741 4 1 0 1.107727 1.276182 1.118169 5 1 0 -0.904762 2.037561 0.172203 6 1 0 -0.140401 1.234534 -1.164494 7 6 0 1.364451 -0.537308 0.043911 8 6 0 2.591749 -0.284803 -0.358878 9 1 0 0.938382 -1.504210 -0.153471 10 1 0 3.177679 -1.016521 -0.881645 11 1 0 3.063930 0.664380 -0.180497 12 6 0 -1.841299 0.217833 -0.375290 13 6 0 -2.051227 -0.989444 0.106278 14 1 0 -2.621091 0.681450 -0.954835 15 1 0 -2.972585 -1.509778 -0.073632 16 1 0 -1.329810 -1.510143 0.703573 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5256995 1.9476319 1.7396048 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 219.2407620493 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) = -231.688057893 A.U. after 12 cycles Convg = 0.4786D-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 0.001707585 0.001426618 -0.000050917 2 6 0.000018751 0.001734429 -0.000944953 3 1 0.000964866 0.000413470 0.000979505 4 1 -0.001289888 -0.000419283 -0.001127671 5 1 0.000219448 -0.000436140 0.001840512 6 1 -0.001009714 -0.000321686 -0.000760488 7 6 -0.000702427 -0.001215415 0.000327866 8 6 0.000663944 0.000750330 0.000464161 9 1 -0.001450967 0.000081437 -0.000492702 10 1 0.000115200 -0.000009167 0.000168273 11 1 0.000027625 -0.000074929 -0.000183975 12 6 0.000937211 -0.002049677 0.000898115 13 6 -0.001277506 0.000268129 0.000313881 14 1 0.000891432 0.000261080 -0.001355501 15 1 -0.000167320 0.000140888 -0.000203087 16 1 0.000351760 -0.000550085 0.000126981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049677 RMS 0.000866138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003129363 RMS 0.000847628 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.08D-03 DEPred=-9.64D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 4.80D-01 DXNew= 7.1352D-01 1.4404D+00 Trust test= 1.12D+00 RLast= 4.80D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00537 0.00960 0.01698 0.01759 Eigenvalues --- 0.03184 0.03194 0.03205 0.03263 0.03793 Eigenvalues --- 0.04529 0.05407 0.06133 0.09398 0.09961 Eigenvalues --- 0.12970 0.13839 0.15993 0.15999 0.16000 Eigenvalues --- 0.16026 0.16245 0.16625 0.21114 0.22083 Eigenvalues --- 0.22486 0.27484 0.30235 0.31433 0.33707 Eigenvalues --- 0.35367 0.35377 0.35441 0.35545 0.36524 Eigenvalues --- 0.36553 0.36636 0.36800 0.36802 0.39661 Eigenvalues --- 0.62864 0.62909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.98784758D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51984 -0.51984 Iteration 1 RMS(Cart)= 0.11084898 RMS(Int)= 0.02862675 Iteration 2 RMS(Cart)= 0.04800851 RMS(Int)= 0.00144700 Iteration 3 RMS(Cart)= 0.00185092 RMS(Int)= 0.00009587 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00009587 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92817 0.00006 -0.00233 -0.00872 -0.01105 2.91712 R2 2.04719 0.00043 -0.00056 0.00019 -0.00036 2.04683 R3 2.05174 -0.00099 -0.00031 -0.00292 -0.00323 2.04850 R4 2.85923 -0.00072 0.00023 -0.00213 -0.00190 2.85733 R5 2.05569 -0.00040 0.00081 0.00132 0.00214 2.05783 R6 2.05223 0.00031 0.00039 0.00191 0.00229 2.05453 R7 2.85946 0.00083 -0.00075 0.00334 0.00259 2.86205 R8 2.48717 0.00071 0.00018 0.00096 0.00114 2.48831 R9 2.03125 0.00017 0.00107 0.00081 0.00188 2.03313 R10 2.02828 0.00004 -0.00004 0.00020 0.00016 2.02843 R11 2.03154 -0.00004 0.00014 -0.00020 -0.00006 2.03148 R12 2.48806 0.00025 0.00061 0.00039 0.00100 2.48905 R13 2.03432 0.00016 -0.00002 0.00150 0.00147 2.03579 R14 2.02828 0.00002 -0.00026 0.00012 -0.00014 2.02814 R15 2.02503 0.00042 0.00080 0.00058 0.00138 2.02642 A1 1.90230 0.00118 0.00200 0.00953 0.01118 1.91348 A2 1.90353 -0.00084 0.01100 0.00059 0.01171 1.91524 A3 1.95790 -0.00089 -0.01357 -0.01101 -0.02459 1.93331 A4 1.87113 -0.00017 -0.00227 -0.00636 -0.00869 1.86244 A5 1.93368 -0.00075 -0.00178 -0.00880 -0.01066 1.92302 A6 1.89307 0.00150 0.00545 0.01630 0.02198 1.91505 A7 1.91090 -0.00151 0.01036 -0.00111 0.00904 1.91995 A8 1.88655 0.00047 0.00146 0.00704 0.00859 1.89515 A9 2.01838 0.00210 -0.00383 0.02220 0.01825 2.03663 A10 1.85086 0.00068 -0.00399 -0.00527 -0.00940 1.84146 A11 1.88429 0.00005 0.00302 -0.00009 0.00259 1.88688 A12 1.90580 -0.00191 -0.00703 -0.02516 -0.03222 1.87358 A13 2.16338 0.00017 -0.00032 0.00187 0.00150 2.16489 A14 2.04114 -0.00125 -0.00063 -0.01020 -0.01087 2.03027 A15 2.07831 0.00109 0.00083 0.00815 0.00894 2.08725 A16 2.12623 -0.00006 -0.00025 -0.00012 -0.00037 2.12586 A17 2.12725 0.00015 0.00029 0.00072 0.00100 2.12825 A18 2.02970 -0.00009 -0.00003 -0.00059 -0.00063 2.02907 A19 2.21205 0.00313 -0.00290 0.02808 0.02515 2.23720 A20 2.00385 -0.00270 0.00163 -0.02329 -0.02168 1.98217 A21 2.06725 -0.00043 0.00130 -0.00472 -0.00344 2.06381 A22 2.11775 -0.00062 0.00043 -0.00831 -0.00791 2.10984 A23 2.14371 0.00064 0.00044 0.01073 0.01114 2.15485 A24 2.02168 -0.00002 -0.00079 -0.00237 -0.00319 2.01849 D1 1.42290 -0.00020 0.02344 -0.12068 -0.09713 1.32577 D2 -2.85155 0.00007 0.02489 -0.12368 -0.09875 -2.95030 D3 -0.70973 -0.00060 0.01407 -0.13567 -0.12160 -0.83133 D4 -0.61464 -0.00018 0.01902 -0.11875 -0.09974 -0.71438 D5 1.39409 0.00009 0.02047 -0.12174 -0.10136 1.29273 D6 -2.74727 -0.00058 0.00965 -0.13374 -0.12421 -2.87148 D7 -2.71222 -0.00093 0.01322 -0.13256 -0.11926 -2.83148 D8 -0.70350 -0.00065 0.01467 -0.13556 -0.12088 -0.82437 D9 1.43833 -0.00132 0.00386 -0.14755 -0.14373 1.29460 D10 1.80673 0.00020 0.03015 0.12385 0.15386 1.96058 D11 -1.30585 0.00018 0.03663 0.13111 0.16753 -1.13832 D12 -2.34618 0.00055 0.02164 0.12207 0.14390 -2.20228 D13 0.82443 0.00053 0.02811 0.12933 0.15757 0.98200 D14 -0.29693 0.00081 0.02114 0.11911 0.14029 -0.15664 D15 2.87368 0.00079 0.02762 0.12636 0.15396 3.02764 D16 -0.08925 -0.00002 0.09986 0.19686 0.29681 0.20756 D17 3.04341 0.00018 0.10305 0.20578 0.30888 -2.93090 D18 -2.23599 0.00044 0.08662 0.18289 0.26957 -1.96643 D19 0.89666 0.00065 0.08981 0.19181 0.28163 1.17830 D20 2.04235 0.00060 0.09337 0.20220 0.29549 2.33784 D21 -1.10818 0.00080 0.09656 0.21112 0.30756 -0.80062 D22 -3.10855 -0.00017 0.00215 0.00456 0.00676 -3.10179 D23 0.03588 -0.00013 0.00833 -0.00193 0.00644 0.04232 D24 0.00344 -0.00018 -0.00447 -0.00313 -0.00764 -0.00420 D25 -3.13531 -0.00014 0.00171 -0.00962 -0.00796 3.13991 D26 3.13818 0.00008 0.00328 -0.00294 0.00036 3.13854 D27 0.00670 -0.00023 -0.00323 -0.01013 -0.01333 -0.00663 D28 0.00581 -0.00012 -0.00001 -0.01208 -0.01212 -0.00631 D29 -3.12567 -0.00044 -0.00651 -0.01926 -0.02581 3.13171 Item Value Threshold Converged? Maximum Force 0.003129 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.400444 0.001800 NO RMS Displacement 0.139673 0.001200 NO Predicted change in Energy=-1.069299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670769 0.585203 0.503602 2 6 0 -0.531693 0.614760 -0.463938 3 1 0 0.326205 0.360731 1.505635 4 1 0 1.131651 1.565505 0.544776 5 1 0 -1.092935 1.538652 -0.332561 6 1 0 -0.155383 0.645710 -1.483475 7 6 0 1.690300 -0.439809 0.060710 8 6 0 2.891383 -0.138855 -0.387256 9 1 0 1.375561 -1.468280 0.087500 10 1 0 3.574398 -0.894333 -0.726271 11 1 0 3.243943 0.875712 -0.432042 12 6 0 -1.503934 -0.543207 -0.376363 13 6 0 -1.584449 -1.470024 0.556060 14 1 0 -2.200194 -0.584132 -1.197407 15 1 0 -2.327835 -2.242271 0.502493 16 1 0 -0.929261 -1.514394 1.403798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543671 0.000000 3 H 1.083136 2.163271 0.000000 4 H 1.084020 2.165210 1.738813 0.000000 5 H 2.172300 1.088958 2.603925 2.391490 0.000000 6 H 2.152826 1.087208 3.041039 2.572213 1.732326 7 C 1.512033 2.514880 2.142294 2.137215 3.437349 8 C 2.499803 3.505890 3.226881 2.621103 4.323403 9 H 2.210580 2.877631 2.541168 3.077734 3.913000 10 H 3.483199 4.382484 4.136103 3.692341 5.278108 11 H 2.753371 3.784777 3.540197 2.427296 4.388382 12 C 2.603263 1.514533 2.776406 3.498782 2.122493 13 C 3.051674 2.548533 2.811398 4.073299 3.175431 14 H 3.535987 2.181563 3.818625 4.330974 2.545622 15 H 4.121436 3.510377 3.850434 5.144802 4.064193 16 H 2.789042 2.860035 2.258907 3.804084 3.516080 6 7 8 9 10 6 H 0.000000 7 C 2.639963 0.000000 8 C 3.331669 1.316757 0.000000 9 H 3.046425 1.075887 2.071348 0.000000 10 H 4.105649 2.091832 1.073401 2.413820 0.000000 11 H 3.565645 2.094566 1.075012 3.042216 1.824509 12 C 2.111353 3.225655 4.413891 3.059807 5.102468 13 C 3.267762 3.468529 4.763919 2.996866 5.346915 14 H 2.403248 4.091409 5.174821 3.901119 5.802078 15 H 4.123597 4.425997 5.697039 3.806103 6.177633 16 H 3.687992 3.133802 4.438165 2.654613 5.020420 11 12 13 14 15 11 H 0.000000 12 C 4.955680 0.000000 13 C 5.458223 1.317150 0.000000 14 H 5.688195 1.077296 2.058784 0.000000 15 H 6.452897 2.082791 1.073246 2.378104 0.000000 16 H 5.147674 2.107706 1.072334 3.040876 1.816084 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 0.512960 0.533905 0.724034 2 6 0 -0.600901 1.071397 -0.199729 3 1 0 0.072411 0.121685 1.623575 4 1 0 1.154541 1.349770 1.036825 5 1 0 -0.976057 2.019780 0.181920 6 1 0 -0.166344 1.299882 -1.169768 7 6 0 1.335107 -0.519186 0.015997 8 6 0 2.596241 -0.361442 -0.328253 9 1 0 0.823056 -1.428821 -0.244579 10 1 0 3.135979 -1.120140 -0.862340 11 1 0 3.143631 0.532231 -0.088749 12 6 0 -1.785500 0.158617 -0.439247 13 6 0 -2.101779 -0.949365 0.198897 14 1 0 -2.426486 0.486054 -1.240801 15 1 0 -2.978148 -1.508185 -0.068599 16 1 0 -1.519354 -1.355808 1.002318 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4159184 1.9398133 1.7433413 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 219.0446020507 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) = -231.689066206 A.U. after 13 cycles Convg = 0.2802D-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 -0.000017107 -0.003787937 0.001149219 2 6 -0.002283350 0.002584584 -0.004996546 3 1 -0.000888889 -0.000231660 0.001398845 4 1 -0.000094937 0.000047888 -0.002282651 5 1 0.000072401 -0.000826434 0.002402162 6 1 0.001564602 0.000695431 0.001066582 7 6 0.001437770 0.000718761 -0.000492422 8 6 0.000043966 -0.000216025 0.000796524 9 1 -0.000668970 0.001062970 0.000042035 10 1 0.000184315 -0.000071426 0.000310413 11 1 -0.000163044 -0.000095474 -0.000246779 12 6 0.000580931 -0.002030462 0.000388137 13 6 0.000346360 0.000593366 -0.000432064 14 1 -0.000516418 0.000519435 0.000632418 15 1 -0.000312029 -0.000011636 0.000077771 16 1 0.000714400 0.001048621 0.000186356 ------------------------------------------------------------------- Cartesian Forces: Max 0.004996546 RMS 0.001325658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004170323 RMS 0.001153933 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-03 DEPred=-1.07D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 8.85D-01 DXNew= 1.2000D+00 2.6550D+00 Trust test= 9.43D-01 RLast= 8.85D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00537 0.00903 0.01763 0.01773 Eigenvalues --- 0.03188 0.03197 0.03206 0.03267 0.03789 Eigenvalues --- 0.04874 0.05371 0.06170 0.09234 0.10394 Eigenvalues --- 0.12917 0.13865 0.15993 0.16000 0.16000 Eigenvalues --- 0.16033 0.16110 0.16597 0.21958 0.22114 Eigenvalues --- 0.24056 0.27525 0.30968 0.31407 0.34678 Eigenvalues --- 0.35365 0.35425 0.35503 0.35926 0.36523 Eigenvalues --- 0.36628 0.36700 0.36801 0.36810 0.40405 Eigenvalues --- 0.62897 0.63012 RFO step: Lambda=-5.63412401D-04 EMin= 1.88522146D-03 Quartic linear search produced a step of -0.09484. Iteration 1 RMS(Cart)= 0.02935726 RMS(Int)= 0.00041208 Iteration 2 RMS(Cart)= 0.00059543 RMS(Int)= 0.00004968 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91712 0.00034 0.00105 -0.00048 0.00057 2.91768 R2 2.04683 0.00162 0.00003 0.00385 0.00388 2.05071 R3 2.04850 -0.00008 0.00031 -0.00073 -0.00042 2.04808 R4 2.85733 -0.00051 0.00018 -0.00123 -0.00105 2.85628 R5 2.05783 -0.00045 -0.00020 -0.00062 -0.00083 2.05700 R6 2.05453 -0.00044 -0.00022 -0.00049 -0.00070 2.05382 R7 2.86205 -0.00056 -0.00025 -0.00013 -0.00038 2.86167 R8 2.48831 -0.00032 -0.00011 -0.00014 -0.00025 2.48806 R9 2.03313 -0.00082 -0.00018 -0.00197 -0.00215 2.03098 R10 2.02843 0.00007 -0.00001 0.00016 0.00015 2.02858 R11 2.03148 -0.00013 0.00001 -0.00026 -0.00026 2.03122 R12 2.48905 -0.00131 -0.00009 -0.00160 -0.00170 2.48735 R13 2.03579 -0.00017 -0.00014 0.00005 -0.00009 2.03571 R14 2.02814 0.00022 0.00001 0.00049 0.00050 2.02864 R15 2.02642 0.00054 -0.00013 0.00081 0.00068 2.02710 A1 1.91348 -0.00107 -0.00106 0.00033 -0.00076 1.91272 A2 1.91524 -0.00189 -0.00111 -0.01334 -0.01444 1.90080 A3 1.93331 0.00335 0.00233 0.01023 0.01256 1.94587 A4 1.86244 0.00119 0.00082 0.00579 0.00660 1.86904 A5 1.92302 -0.00081 0.00101 0.00039 0.00137 1.92439 A6 1.91505 -0.00089 -0.00208 -0.00373 -0.00578 1.90926 A7 1.91995 0.00011 -0.00086 -0.01135 -0.01238 1.90757 A8 1.89515 0.00003 -0.00081 0.00253 0.00177 1.89691 A9 2.03663 -0.00417 -0.00173 -0.00966 -0.01151 2.02512 A10 1.84146 0.00043 0.00089 0.01209 0.01302 1.85448 A11 1.88688 0.00131 -0.00025 -0.00583 -0.00631 1.88057 A12 1.87358 0.00277 0.00306 0.01516 0.01825 1.89184 A13 2.16489 0.00105 -0.00014 0.00324 0.00306 2.16794 A14 2.03027 -0.00144 0.00103 -0.00670 -0.00571 2.02457 A15 2.08725 0.00041 -0.00085 0.00401 0.00313 2.09038 A16 2.12586 0.00003 0.00004 -0.00003 0.00000 2.12586 A17 2.12825 -0.00003 -0.00010 0.00015 0.00006 2.12831 A18 2.02907 0.00001 0.00006 -0.00013 -0.00007 2.02900 A19 2.23720 -0.00347 -0.00239 -0.00397 -0.00645 2.23075 A20 1.98217 0.00178 0.00206 0.00001 0.00197 1.98413 A21 2.06381 0.00169 0.00033 0.00402 0.00425 2.06806 A22 2.10984 0.00072 0.00075 0.00134 0.00208 2.11192 A23 2.15485 -0.00151 -0.00106 -0.00445 -0.00552 2.14933 A24 2.01849 0.00079 0.00030 0.00313 0.00343 2.02192 D1 1.32577 -0.00118 0.00921 -0.05708 -0.04782 1.27796 D2 -2.95030 -0.00060 0.00936 -0.04737 -0.03802 -2.98832 D3 -0.83133 0.00016 0.01153 -0.03211 -0.02064 -0.85196 D4 -0.71438 -0.00090 0.00946 -0.05652 -0.04701 -0.76139 D5 1.29273 -0.00032 0.00961 -0.04681 -0.03721 1.25552 D6 -2.87148 0.00044 0.01178 -0.03155 -0.01983 -2.89131 D7 -2.83148 -0.00072 0.01131 -0.04967 -0.03828 -2.86977 D8 -0.82437 -0.00013 0.01146 -0.03996 -0.02849 -0.85286 D9 1.29460 0.00062 0.01363 -0.02470 -0.01110 1.28350 D10 1.96058 0.00010 -0.01459 0.05679 0.04217 2.00276 D11 -1.13832 -0.00027 -0.01589 0.04174 0.02587 -1.11245 D12 -2.20228 0.00043 -0.01365 0.06425 0.05058 -2.15170 D13 0.98200 0.00006 -0.01494 0.04920 0.03428 1.01628 D14 -0.15664 0.00087 -0.01330 0.06930 0.05598 -0.10066 D15 3.02764 0.00050 -0.01460 0.05426 0.03967 3.06731 D16 0.20756 -0.00024 -0.02815 0.05752 0.02939 0.23696 D17 -2.93090 -0.00080 -0.02929 0.03147 0.00222 -2.92868 D18 -1.96643 0.00162 -0.02556 0.08483 0.05923 -1.90720 D19 1.17830 0.00106 -0.02671 0.05878 0.03206 1.21036 D20 2.33784 -0.00087 -0.02802 0.06619 0.03814 2.37599 D21 -0.80062 -0.00143 -0.02917 0.04014 0.01097 -0.78965 D22 -3.10179 -0.00048 -0.00064 -0.01646 -0.01712 -3.11891 D23 0.04232 -0.00041 -0.00061 -0.01345 -0.01409 0.02823 D24 -0.00420 -0.00014 0.00072 -0.00119 -0.00044 -0.00464 D25 3.13991 -0.00007 0.00076 0.00181 0.00259 -3.14069 D26 3.13854 -0.00049 -0.00003 -0.01933 -0.01938 3.11916 D27 -0.00663 -0.00008 0.00126 -0.01137 -0.01012 -0.01675 D28 -0.00631 0.00009 0.00115 0.00776 0.00892 0.00262 D29 3.13171 0.00050 0.00245 0.01572 0.01819 -3.13329 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.087824 0.001800 NO RMS Displacement 0.029302 0.001200 NO Predicted change in Energy=-3.025408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666337 0.577266 0.482514 2 6 0 -0.545144 0.618616 -0.473756 3 1 0 0.327626 0.356386 1.489552 4 1 0 1.126331 1.558240 0.509213 5 1 0 -1.114129 1.529072 -0.294310 6 1 0 -0.180232 0.684326 -1.495389 7 6 0 1.687962 -0.444175 0.038091 8 6 0 2.904572 -0.146299 -0.367651 9 1 0 1.362704 -1.468515 0.042405 10 1 0 3.592876 -0.902395 -0.694623 11 1 0 3.266249 0.865742 -0.385568 12 6 0 -1.503672 -0.550224 -0.382958 13 6 0 -1.573703 -1.464975 0.560887 14 1 0 -2.210949 -0.593833 -1.194331 15 1 0 -2.315549 -2.240121 0.525736 16 1 0 -0.912756 -1.488145 1.405447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543972 0.000000 3 H 1.085191 2.164503 0.000000 4 H 1.083797 2.154751 1.744547 0.000000 5 H 2.163203 1.088520 2.576046 2.380370 0.000000 6 H 2.154122 1.086836 3.045544 2.547403 1.740215 7 C 1.511480 2.525525 2.144330 2.132382 3.443241 8 C 2.501204 3.535095 3.215983 2.614667 4.354562 9 H 2.205412 2.874443 2.548703 3.071648 3.903025 10 H 3.484205 4.414235 4.125168 3.686162 5.313020 11 H 2.756143 3.820415 3.522928 2.420627 4.431258 12 C 2.594073 1.514333 2.771622 3.486905 2.117327 13 C 3.032271 2.543574 2.791922 4.053724 3.147521 14 H 3.530164 2.182696 3.814512 4.320986 2.553385 15 H 4.102583 3.507947 3.828468 5.125852 4.040137 16 H 2.758852 2.846925 2.224391 3.773801 3.468908 6 7 8 9 10 6 H 0.000000 7 C 2.667438 0.000000 8 C 3.387883 1.316624 0.000000 9 H 3.062709 1.074748 2.072139 0.000000 10 H 4.170762 2.091778 1.073478 2.416065 0.000000 11 H 3.625307 2.094364 1.074876 3.042269 1.824421 12 C 2.124408 3.221033 4.426738 3.039787 5.118200 13 C 3.284742 3.457427 4.759836 2.981832 5.346620 14 H 2.418292 4.091792 5.201177 3.881440 5.833464 15 H 4.146917 4.414897 5.694901 3.789265 6.179667 16 H 3.697442 3.118216 4.417740 2.652544 5.005410 11 12 13 14 15 11 H 0.000000 12 C 4.975652 0.000000 13 C 5.454645 1.316251 0.000000 14 H 5.725745 1.077250 2.060524 0.000000 15 H 6.452390 2.083416 1.073510 2.383240 0.000000 16 H 5.119825 2.104108 1.072693 3.040385 1.818568 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 0.505548 0.533482 0.707955 2 6 0 -0.619386 1.078723 -0.198184 3 1 0 0.074279 0.115265 1.611692 4 1 0 1.142763 1.356337 1.010418 5 1 0 -1.012559 1.998731 0.230623 6 1 0 -0.191358 1.349869 -1.159685 7 6 0 1.335971 -0.508102 -0.006239 8 6 0 2.608116 -0.359116 -0.311114 9 1 0 0.820706 -1.407221 -0.291139 10 1 0 3.156145 -1.117098 -0.837879 11 1 0 3.157479 0.524923 -0.042721 12 6 0 -1.787739 0.146433 -0.441063 13 6 0 -2.085155 -0.960296 0.206404 14 1 0 -2.443134 0.470999 -1.232001 15 1 0 -2.958608 -1.530996 -0.046194 16 1 0 -1.489836 -1.347549 1.010331 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4415750 1.9408481 1.7397058 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 219.1067874206 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) = -231.689455158 A.U. after 10 cycles Convg = 0.9474D-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 0.000713371 -0.001304621 0.000409329 2 6 -0.001331795 0.000886889 -0.001299821 3 1 0.000005768 0.000345246 -0.000039172 4 1 0.000319465 0.000246539 -0.000557060 5 1 0.000156547 -0.000216224 0.000637737 6 1 0.000469932 0.000167826 0.001021159 7 6 0.000369754 0.000524412 0.000315301 8 6 -0.000064127 -0.000197676 0.000668471 9 1 -0.000357249 0.000013023 -0.000339720 10 1 -0.000018899 -0.000018868 0.000024629 11 1 -0.000105681 -0.000005208 -0.000192773 12 6 -0.000654178 -0.000236248 -0.001310174 13 6 0.000112944 -0.000040518 0.000468293 14 1 -0.000087720 -0.000360344 0.000276324 15 1 0.000043145 0.000052495 0.000068361 16 1 0.000428721 0.000143278 -0.000150882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331795 RMS 0.000523814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002025221 RMS 0.000460525 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -3.89D-04 DEPred=-3.03D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.0182D+00 5.3048D-01 Trust test= 1.29D+00 RLast= 1.77D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00536 0.00725 0.01772 0.01834 Eigenvalues --- 0.03154 0.03192 0.03238 0.03268 0.03894 Eigenvalues --- 0.05148 0.05419 0.06189 0.09346 0.09723 Eigenvalues --- 0.12965 0.13825 0.15972 0.15997 0.16000 Eigenvalues --- 0.16046 0.16110 0.16671 0.21382 0.22315 Eigenvalues --- 0.22993 0.27581 0.29962 0.31431 0.34042 Eigenvalues --- 0.35264 0.35443 0.35493 0.36040 0.36524 Eigenvalues --- 0.36634 0.36739 0.36800 0.36931 0.39711 Eigenvalues --- 0.62899 0.63247 RFO step: Lambda=-1.50902182D-04 EMin= 1.75295556D-03 Quartic linear search produced a step of 0.45698. Iteration 1 RMS(Cart)= 0.03541861 RMS(Int)= 0.00039394 Iteration 2 RMS(Cart)= 0.00058506 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91768 0.00087 0.00026 0.00299 0.00325 2.92094 R2 2.05071 -0.00011 0.00177 -0.00133 0.00045 2.05116 R3 2.04808 0.00035 -0.00019 0.00149 0.00130 2.04938 R4 2.85628 -0.00047 -0.00048 -0.00158 -0.00206 2.85423 R5 2.05700 -0.00016 -0.00038 -0.00007 -0.00044 2.05656 R6 2.05382 -0.00079 -0.00032 -0.00263 -0.00296 2.05087 R7 2.86167 0.00040 -0.00017 0.00241 0.00224 2.86391 R8 2.48806 -0.00038 -0.00011 -0.00068 -0.00080 2.48726 R9 2.03098 0.00009 -0.00098 0.00076 -0.00022 2.03076 R10 2.02858 -0.00001 0.00007 -0.00008 -0.00001 2.02857 R11 2.03122 -0.00004 -0.00012 -0.00003 -0.00014 2.03108 R12 2.48735 0.00014 -0.00078 0.00064 -0.00013 2.48722 R13 2.03571 -0.00014 -0.00004 -0.00002 -0.00006 2.03565 R14 2.02864 -0.00007 0.00023 -0.00039 -0.00016 2.02848 R15 2.02710 0.00014 0.00031 0.00009 0.00040 2.02749 A1 1.91272 -0.00037 -0.00035 -0.00100 -0.00139 1.91132 A2 1.90080 -0.00019 -0.00660 0.00068 -0.00590 1.89489 A3 1.94587 0.00080 0.00574 0.00353 0.00927 1.95514 A4 1.86904 0.00020 0.00302 -0.00173 0.00128 1.87032 A5 1.92439 -0.00026 0.00063 -0.00077 -0.00017 1.92422 A6 1.90926 -0.00020 -0.00264 -0.00091 -0.00352 1.90575 A7 1.90757 -0.00008 -0.00566 -0.00220 -0.00796 1.89961 A8 1.89691 -0.00017 0.00081 -0.00364 -0.00280 1.89411 A9 2.02512 -0.00111 -0.00526 0.00261 -0.00272 2.02240 A10 1.85448 0.00016 0.00595 -0.00011 0.00583 1.86032 A11 1.88057 0.00062 -0.00288 0.00238 -0.00067 1.87990 A12 1.89184 0.00070 0.00834 0.00082 0.00918 1.90101 A13 2.16794 0.00033 0.00140 0.00018 0.00156 2.16950 A14 2.02457 -0.00038 -0.00261 0.00015 -0.00248 2.02208 A15 2.09038 0.00005 0.00143 -0.00034 0.00107 2.09144 A16 2.12586 -0.00003 0.00000 -0.00034 -0.00034 2.12552 A17 2.12831 -0.00001 0.00003 0.00010 0.00012 2.12843 A18 2.02900 0.00004 -0.00003 0.00026 0.00023 2.02923 A19 2.23075 -0.00203 -0.00295 -0.00459 -0.00758 2.22317 A20 1.98413 0.00146 0.00090 0.00516 0.00601 1.99015 A21 2.06806 0.00057 0.00194 -0.00042 0.00147 2.06953 A22 2.11192 0.00032 0.00095 0.00029 0.00122 2.11314 A23 2.14933 -0.00053 -0.00252 -0.00057 -0.00310 2.14623 A24 2.02192 0.00021 0.00157 0.00033 0.00189 2.02381 D1 1.27796 -0.00030 -0.02185 -0.03232 -0.05413 1.22383 D2 -2.98832 -0.00025 -0.01737 -0.03564 -0.05301 -3.04133 D3 -0.85196 -0.00026 -0.00943 -0.03559 -0.04506 -0.89702 D4 -0.76139 -0.00022 -0.02148 -0.03006 -0.05152 -0.81291 D5 1.25552 -0.00017 -0.01701 -0.03339 -0.05041 1.20511 D6 -2.89131 -0.00018 -0.00906 -0.03334 -0.04245 -2.93376 D7 -2.86977 -0.00034 -0.01749 -0.03161 -0.04905 -2.91882 D8 -0.85286 -0.00029 -0.01302 -0.03493 -0.04794 -0.90080 D9 1.28350 -0.00030 -0.00507 -0.03489 -0.03998 1.24351 D10 2.00276 0.00030 0.01927 0.03501 0.05426 2.05702 D11 -1.11245 0.00028 0.01182 0.03535 0.04717 -1.06528 D12 -2.15170 0.00020 0.02312 0.03560 0.05872 -2.09298 D13 1.01628 0.00018 0.01567 0.03594 0.05163 1.06791 D14 -0.10066 0.00017 0.02558 0.03250 0.05807 -0.04259 D15 3.06731 0.00015 0.01813 0.03284 0.05098 3.11829 D16 0.23696 -0.00011 0.01343 0.00722 0.02067 0.25763 D17 -2.92868 -0.00008 0.00102 0.01504 0.01608 -2.91259 D18 -1.90720 0.00028 0.02707 0.00642 0.03349 -1.87371 D19 1.21036 0.00031 0.01465 0.01425 0.02890 1.23925 D20 2.37599 -0.00057 0.01743 0.00491 0.02232 2.39831 D21 -0.78965 -0.00055 0.00501 0.01274 0.01773 -0.77191 D22 -3.11891 -0.00002 -0.00783 0.00061 -0.00723 -3.12615 D23 0.02823 -0.00019 -0.00644 -0.00631 -0.01277 0.01546 D24 -0.00464 -0.00001 -0.00020 0.00026 0.00007 -0.00457 D25 -3.14069 -0.00018 0.00118 -0.00666 -0.00546 3.13704 D26 3.11916 -0.00002 -0.00886 0.00404 -0.00481 3.11435 D27 -0.01675 -0.00021 -0.00462 -0.00770 -0.01233 -0.02908 D28 0.00262 -0.00005 0.00408 -0.00417 -0.00009 0.00253 D29 -3.13329 -0.00024 0.00831 -0.01591 -0.00760 -3.14089 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.087263 0.001800 NO RMS Displacement 0.035314 0.001200 NO Predicted change in Energy=-1.225507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664145 0.589283 0.462887 2 6 0 -0.564386 0.631620 -0.474175 3 1 0 0.338402 0.389956 1.478916 4 1 0 1.132261 1.567533 0.463036 5 1 0 -1.141911 1.527900 -0.256206 6 1 0 -0.214742 0.729427 -1.496915 7 6 0 1.674631 -0.444609 0.025544 8 6 0 2.907536 -0.167519 -0.342631 9 1 0 1.327416 -1.461459 0.008578 10 1 0 3.588717 -0.934147 -0.659829 11 1 0 3.288841 0.837369 -0.342770 12 6 0 -1.503672 -0.554543 -0.387278 13 6 0 -1.549570 -1.469870 0.557392 14 1 0 -2.216511 -0.609490 -1.193034 15 1 0 -2.277662 -2.258148 0.530159 16 1 0 -0.874970 -1.482334 1.391585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545693 0.000000 3 H 1.085429 2.165178 0.000000 4 H 1.084484 2.152419 1.746114 0.000000 5 H 2.158688 1.088285 2.548900 2.385527 0.000000 6 H 2.152419 1.085272 3.045781 2.521556 1.742574 7 C 1.510392 2.534006 2.143432 2.129385 3.450085 8 C 2.500883 3.565133 3.198323 2.609810 4.390893 9 H 2.202696 2.862332 2.562768 3.069106 3.886381 10 H 3.483454 4.442337 4.109992 3.681495 5.348217 11 H 2.756748 3.860953 3.496257 2.415222 4.485074 12 C 2.594330 1.515517 2.787113 3.489181 2.117692 13 C 3.024826 2.539878 2.805815 4.053016 3.132851 14 H 3.532323 2.187836 3.829594 4.323918 2.569211 15 H 4.094706 3.506389 3.841404 5.125223 4.030193 16 H 2.742800 2.836604 2.232793 3.767342 3.442089 6 7 8 9 10 6 H 0.000000 7 C 2.695546 0.000000 8 C 3.447536 1.316202 0.000000 9 H 3.073230 1.074630 2.072295 0.000000 10 H 4.234913 2.091198 1.073471 2.416259 0.000000 11 H 3.690365 2.093991 1.074800 3.042243 1.824479 12 C 2.131013 3.206886 4.428379 2.999043 5.113786 13 C 3.292241 3.424835 4.729900 2.928876 5.307600 14 H 2.427370 4.080821 5.212906 3.837857 5.838697 15 H 4.158158 4.377691 5.658513 3.728719 6.130534 16 H 3.697462 3.073013 4.363897 2.600702 4.943007 11 12 13 14 15 11 H 0.000000 12 C 4.990749 0.000000 13 C 5.435427 1.316181 0.000000 14 H 5.755454 1.077219 2.061324 0.000000 15 H 6.428856 2.083992 1.073425 2.385625 0.000000 16 H 5.072113 2.102479 1.072902 3.040040 1.819749 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 0.507026 0.561889 0.685669 2 6 0 -0.642622 1.088516 -0.203229 3 1 0 0.098472 0.167027 1.610505 4 1 0 1.149060 1.395133 0.949495 5 1 0 -1.052841 1.989022 0.249732 6 1 0 -0.229245 1.384647 -1.161999 7 6 0 1.327467 -0.494207 -0.016345 8 6 0 2.607552 -0.373539 -0.297785 9 1 0 0.797690 -1.382858 -0.306976 10 1 0 3.148742 -1.145326 -0.811397 11 1 0 3.169409 0.501753 -0.026906 12 6 0 -1.790185 0.127044 -0.438732 13 6 0 -2.054345 -0.979320 0.223470 14 1 0 -2.458768 0.427067 -1.228278 15 1 0 -2.914556 -1.575603 -0.014699 16 1 0 -1.437321 -1.343154 1.022234 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3661543 1.9566557 1.7420174 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 219.2036354558 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) = -231.689590347 A.U. after 10 cycles Convg = 0.6024D-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 0.000345117 0.000195553 0.000065776 2 6 -0.000351285 0.000078405 0.000818038 3 1 0.000048759 0.000197202 -0.000080653 4 1 0.000002317 0.000018414 0.000087522 5 1 0.000043820 0.000014509 -0.000189937 6 1 0.000043973 -0.000179448 -0.000099336 7 6 -0.000444283 -0.000207851 0.000194927 8 6 0.000133879 -0.000006018 -0.000083564 9 1 0.000070497 -0.000084969 -0.000296480 10 1 0.000011836 -0.000000775 0.000047054 11 1 0.000036149 0.000010821 0.000039365 12 6 -0.000192151 0.000356939 -0.001232270 13 6 0.000406550 -0.000513116 0.000234347 14 1 0.000000282 -0.000036384 0.000322115 15 1 0.000014743 0.000020845 0.000133545 16 1 -0.000170204 0.000135872 0.000039550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232270 RMS 0.000283071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000659915 RMS 0.000176599 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.35D-04 DEPred=-1.23D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.0182D+00 6.2023D-01 Trust test= 1.10D+00 RLast= 2.07D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00508 0.00692 0.01779 0.01833 Eigenvalues --- 0.03170 0.03192 0.03260 0.03381 0.03927 Eigenvalues --- 0.05273 0.05457 0.06195 0.09409 0.09816 Eigenvalues --- 0.13045 0.13826 0.15986 0.16000 0.16007 Eigenvalues --- 0.16052 0.16218 0.16626 0.21184 0.22214 Eigenvalues --- 0.24067 0.27436 0.29438 0.31464 0.33725 Eigenvalues --- 0.35345 0.35443 0.35511 0.36030 0.36531 Eigenvalues --- 0.36634 0.36752 0.36800 0.36976 0.39527 Eigenvalues --- 0.62967 0.63571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.54209488D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15940 -0.15940 Iteration 1 RMS(Cart)= 0.01612133 RMS(Int)= 0.00014199 Iteration 2 RMS(Cart)= 0.00020129 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92094 0.00014 0.00052 -0.00004 0.00047 2.92141 R2 2.05116 -0.00013 0.00007 -0.00005 0.00002 2.05119 R3 2.04938 0.00002 0.00021 -0.00015 0.00006 2.04944 R4 2.85423 0.00010 -0.00033 0.00035 0.00002 2.85425 R5 2.05656 -0.00005 -0.00007 -0.00009 -0.00016 2.05640 R6 2.05087 0.00009 -0.00047 0.00050 0.00003 2.05090 R7 2.86391 -0.00004 0.00036 -0.00020 0.00016 2.86407 R8 2.48726 0.00017 -0.00013 0.00035 0.00023 2.48749 R9 2.03076 0.00006 -0.00004 0.00002 -0.00002 2.03074 R10 2.02857 -0.00001 0.00000 0.00000 0.00000 2.02857 R11 2.03108 0.00002 -0.00002 0.00005 0.00003 2.03110 R12 2.48722 0.00053 -0.00002 0.00081 0.00078 2.48801 R13 2.03565 -0.00024 -0.00001 -0.00066 -0.00067 2.03498 R14 2.02848 -0.00003 -0.00003 -0.00003 -0.00005 2.02843 R15 2.02749 -0.00008 0.00006 -0.00019 -0.00013 2.02736 A1 1.91132 0.00002 -0.00022 -0.00010 -0.00032 1.91100 A2 1.89489 0.00026 -0.00094 0.00114 0.00020 1.89510 A3 1.95514 -0.00048 0.00148 -0.00190 -0.00042 1.95472 A4 1.87032 -0.00014 0.00020 -0.00119 -0.00099 1.86933 A5 1.92422 0.00019 -0.00003 0.00110 0.00107 1.92529 A6 1.90575 0.00016 -0.00056 0.00098 0.00042 1.90617 A7 1.89961 0.00014 -0.00127 0.00204 0.00077 1.90038 A8 1.89411 0.00006 -0.00045 -0.00045 -0.00090 1.89321 A9 2.02240 -0.00023 -0.00043 -0.00046 -0.00090 2.02150 A10 1.86032 -0.00004 0.00093 -0.00037 0.00056 1.86088 A11 1.87990 0.00018 -0.00011 0.00171 0.00159 1.88150 A12 1.90101 -0.00010 0.00146 -0.00245 -0.00099 1.90002 A13 2.16950 -0.00006 0.00025 -0.00010 0.00015 2.16965 A14 2.02208 0.00021 -0.00040 0.00091 0.00051 2.02260 A15 2.09144 -0.00016 0.00017 -0.00083 -0.00066 2.09078 A16 2.12552 -0.00001 -0.00005 -0.00004 -0.00010 2.12542 A17 2.12843 0.00002 0.00002 0.00016 0.00018 2.12861 A18 2.02923 -0.00001 0.00004 -0.00012 -0.00008 2.02915 A19 2.22317 -0.00066 -0.00121 -0.00203 -0.00325 2.21992 A20 1.99015 0.00049 0.00096 0.00157 0.00252 1.99267 A21 2.06953 0.00017 0.00023 0.00037 0.00060 2.07013 A22 2.11314 0.00017 0.00019 0.00081 0.00099 2.11414 A23 2.14623 -0.00010 -0.00049 -0.00037 -0.00087 2.14536 A24 2.02381 -0.00006 0.00030 -0.00043 -0.00014 2.02367 D1 1.22383 0.00003 -0.00863 -0.00081 -0.00943 1.21439 D2 -3.04133 0.00009 -0.00845 -0.00039 -0.00884 -3.05018 D3 -0.89702 -0.00016 -0.00718 -0.00432 -0.01150 -0.90852 D4 -0.81291 0.00004 -0.00821 0.00003 -0.00819 -0.82109 D5 1.20511 0.00010 -0.00803 0.00044 -0.00759 1.19752 D6 -2.93376 -0.00015 -0.00677 -0.00348 -0.01025 -2.94401 D7 -2.91882 -0.00004 -0.00782 -0.00077 -0.00859 -2.92741 D8 -0.90080 0.00002 -0.00764 -0.00035 -0.00800 -0.90880 D9 1.24351 -0.00023 -0.00637 -0.00428 -0.01065 1.23286 D10 2.05702 0.00019 0.00865 0.02260 0.03125 2.08827 D11 -1.06528 0.00024 0.00752 0.02374 0.03126 -1.03403 D12 -2.09298 0.00002 0.00936 0.02194 0.03130 -2.06167 D13 1.06791 0.00007 0.00823 0.02308 0.03131 1.09922 D14 -0.04259 0.00005 0.00926 0.02172 0.03098 -0.01161 D15 3.11829 0.00010 0.00813 0.02286 0.03098 -3.13391 D16 0.25763 0.00009 0.00330 0.01189 0.01518 0.27282 D17 -2.91259 0.00006 0.00256 0.00763 0.01019 -2.90240 D18 -1.87371 -0.00008 0.00534 0.00822 0.01356 -1.86015 D19 1.23925 -0.00011 0.00461 0.00396 0.00856 1.24781 D20 2.39831 -0.00008 0.00356 0.00901 0.01257 2.41087 D21 -0.77191 -0.00010 0.00283 0.00474 0.00757 -0.76434 D22 -3.12615 -0.00002 -0.00115 -0.00159 -0.00274 -3.12889 D23 0.01546 0.00006 -0.00203 0.00190 -0.00014 0.01532 D24 -0.00457 -0.00007 0.00001 -0.00275 -0.00273 -0.00730 D25 3.13704 0.00002 -0.00087 0.00074 -0.00013 3.13691 D26 3.11435 -0.00007 -0.00077 -0.00511 -0.00587 3.10847 D27 -0.02908 0.00016 -0.00197 0.00465 0.00269 -0.02639 D28 0.00253 -0.00005 -0.00001 -0.00069 -0.00070 0.00183 D29 -3.14089 0.00019 -0.00121 0.00907 0.00786 -3.13304 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.072707 0.001800 NO RMS Displacement 0.016114 0.001200 NO Predicted change in Energy=-1.559234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664023 0.591994 0.455178 2 6 0 -0.570904 0.634089 -0.473868 3 1 0 0.344476 0.395342 1.473707 4 1 0 1.132977 1.569871 0.451179 5 1 0 -1.151303 1.526449 -0.248006 6 1 0 -0.227338 0.738224 -1.498060 7 6 0 1.670228 -0.443675 0.012165 8 6 0 2.911248 -0.172502 -0.332855 9 1 0 1.313498 -1.456486 -0.029896 10 1 0 3.589700 -0.940394 -0.652833 11 1 0 3.302969 0.828080 -0.308043 12 6 0 -1.502363 -0.558436 -0.388338 13 6 0 -1.543515 -1.469686 0.561059 14 1 0 -2.214654 -0.620237 -1.193609 15 1 0 -2.267726 -2.261656 0.539101 16 1 0 -0.872792 -1.470010 1.398377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545944 0.000000 3 H 1.085442 2.165172 0.000000 4 H 1.084517 2.152814 1.745513 0.000000 5 H 2.159416 1.088201 2.545791 2.389284 0.000000 6 H 2.151987 1.085289 3.045643 2.518259 1.742885 7 C 1.510405 2.533866 2.144219 2.129728 3.451103 8 C 2.501094 3.577130 3.189738 2.610138 4.404310 9 H 2.203041 2.849314 2.574703 3.069668 3.875657 10 H 3.483604 4.452152 4.103395 3.681816 5.359693 11 H 2.757224 3.882271 3.480600 2.415686 4.509087 12 C 2.593885 1.515602 2.790649 3.489914 2.118886 13 C 3.022409 2.538290 2.806379 4.051492 3.128136 14 H 3.531966 2.189355 3.833422 4.325336 2.575488 15 H 4.092128 3.505802 3.841448 5.123778 4.026869 16 H 2.739213 2.832609 2.228666 3.763133 3.430293 6 7 8 9 10 6 H 0.000000 7 C 2.697855 0.000000 8 C 3.469560 1.316322 0.000000 9 H 3.057194 1.074622 2.072005 0.000000 10 H 4.254638 2.091250 1.073472 2.415678 0.000000 11 H 3.726565 2.094216 1.074814 3.042138 1.824444 12 C 2.130376 3.199829 4.430800 2.977255 5.113214 13 C 3.293503 3.417913 4.725112 2.917520 5.301281 14 H 2.426424 4.071532 5.216919 3.808070 5.838276 15 H 4.160828 4.369233 5.652136 3.714461 6.121755 16 H 3.698954 3.072767 4.358859 2.611515 4.939817 11 12 13 14 15 11 H 0.000000 12 C 5.002009 0.000000 13 C 5.433551 1.316596 0.000000 14 H 5.772869 1.076865 2.061759 0.000000 15 H 6.426256 2.084917 1.073396 2.387332 0.000000 16 H 5.062615 2.102304 1.072834 3.039918 1.819588 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 0.507335 0.569714 0.677634 2 6 0 -0.650209 1.090400 -0.204930 3 1 0 0.106239 0.178304 1.607206 4 1 0 1.149278 1.405385 0.934034 5 1 0 -1.065425 1.986733 0.251538 6 1 0 -0.242433 1.391180 -1.164671 7 6 0 1.324682 -0.487126 -0.026893 8 6 0 2.610164 -0.378891 -0.288665 9 1 0 0.788690 -1.365344 -0.337147 10 1 0 3.149423 -1.151708 -0.802763 11 1 0 3.179087 0.485553 0.001658 12 6 0 -1.789958 0.119299 -0.439420 13 6 0 -2.047054 -0.983331 0.232543 14 1 0 -2.460105 0.408807 -1.231080 15 1 0 -2.903677 -1.587306 0.001046 16 1 0 -1.430837 -1.331996 1.038570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3592897 1.9587329 1.7419283 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 219.2224857877 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) = -231.689607437 A.U. after 10 cycles Convg = 0.4610D-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 0.000025272 0.000265809 -0.000015661 2 6 0.000043733 -0.000068668 0.000350851 3 1 0.000092428 -0.000001924 -0.000068785 4 1 0.000019935 -0.000006343 0.000074356 5 1 0.000015368 -0.000008017 -0.000186911 6 1 0.000031833 -0.000034180 -0.000117134 7 6 -0.000144917 -0.000128839 0.000026680 8 6 0.000079505 0.000020379 0.000135107 9 1 -0.000002779 -0.000033269 -0.000095595 10 1 -0.000024001 0.000003468 -0.000041073 11 1 0.000009603 0.000009735 -0.000030459 12 6 -0.000268638 0.000178023 -0.000065761 13 6 -0.000100950 0.000075108 0.000167636 14 1 0.000062102 -0.000089599 0.000017060 15 1 0.000113661 -0.000094333 -0.000058337 16 1 0.000047845 -0.000087352 -0.000091974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350851 RMS 0.000107673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000206603 RMS 0.000068478 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.71D-05 DEPred=-1.56D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 8.70D-02 DXNew= 2.0182D+00 2.6101D-01 Trust test= 1.10D+00 RLast= 8.70D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00363 0.00703 0.01780 0.01905 Eigenvalues --- 0.03177 0.03196 0.03267 0.03855 0.04007 Eigenvalues --- 0.05288 0.05408 0.06139 0.09468 0.09885 Eigenvalues --- 0.13022 0.13827 0.15949 0.16000 0.16006 Eigenvalues --- 0.16066 0.16166 0.16445 0.21398 0.22234 Eigenvalues --- 0.23608 0.27018 0.29045 0.31469 0.33803 Eigenvalues --- 0.35371 0.35432 0.35520 0.36037 0.36486 Eigenvalues --- 0.36634 0.36744 0.36800 0.36931 0.39554 Eigenvalues --- 0.62962 0.63266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.31000738D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03670 0.02248 -0.05918 Iteration 1 RMS(Cart)= 0.00823580 RMS(Int)= 0.00002979 Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92141 0.00003 0.00021 0.00021 0.00042 2.92183 R2 2.05119 -0.00009 0.00003 -0.00010 -0.00008 2.05111 R3 2.04944 0.00000 0.00008 -0.00006 0.00001 2.04945 R4 2.85425 0.00003 -0.00012 0.00021 0.00009 2.85434 R5 2.05640 -0.00005 -0.00003 -0.00024 -0.00027 2.05613 R6 2.05090 0.00012 -0.00017 0.00049 0.00031 2.05121 R7 2.86407 0.00010 0.00014 0.00021 0.00034 2.86442 R8 2.48749 0.00005 -0.00004 0.00017 0.00013 2.48762 R9 2.03074 0.00004 -0.00001 -0.00002 -0.00003 2.03071 R10 2.02857 -0.00001 0.00000 -0.00001 -0.00001 2.02856 R11 2.03110 0.00001 -0.00001 0.00003 0.00003 2.03113 R12 2.48801 0.00008 0.00002 0.00022 0.00024 2.48825 R13 2.03498 -0.00005 -0.00003 -0.00026 -0.00029 2.03469 R14 2.02843 -0.00001 -0.00001 0.00001 0.00000 2.02842 R15 2.02736 -0.00004 0.00002 -0.00018 -0.00016 2.02720 A1 1.91100 0.00006 -0.00009 -0.00019 -0.00029 1.91071 A2 1.89510 0.00014 -0.00034 0.00094 0.00060 1.89569 A3 1.95472 -0.00021 0.00053 -0.00053 0.00001 1.95473 A4 1.86933 -0.00006 0.00004 -0.00018 -0.00014 1.86919 A5 1.92529 0.00001 0.00003 -0.00035 -0.00032 1.92497 A6 1.90617 0.00006 -0.00019 0.00035 0.00016 1.90633 A7 1.90038 0.00008 -0.00044 0.00102 0.00058 1.90096 A8 1.89321 0.00001 -0.00020 -0.00035 -0.00055 1.89266 A9 2.02150 -0.00001 -0.00019 -0.00009 -0.00029 2.02121 A10 1.86088 -0.00005 0.00037 -0.00045 -0.00008 1.86079 A11 1.88150 0.00002 0.00002 0.00063 0.00065 1.88214 A12 1.90002 -0.00005 0.00051 -0.00079 -0.00028 1.89974 A13 2.16965 -0.00005 0.00010 -0.00020 -0.00011 2.16954 A14 2.02260 0.00006 -0.00013 0.00052 0.00039 2.02299 A15 2.09078 -0.00001 0.00004 -0.00032 -0.00028 2.09050 A16 2.12542 -0.00002 -0.00002 -0.00013 -0.00015 2.12527 A17 2.12861 0.00003 0.00001 0.00018 0.00020 2.12881 A18 2.02915 0.00000 0.00001 -0.00006 -0.00005 2.02910 A19 2.21992 -0.00005 -0.00057 -0.00050 -0.00107 2.21885 A20 1.99267 0.00008 0.00045 0.00069 0.00114 1.99381 A21 2.07013 -0.00003 0.00011 -0.00006 0.00004 2.07017 A22 2.11414 0.00002 0.00011 0.00033 0.00043 2.11457 A23 2.14536 0.00001 -0.00022 -0.00012 -0.00034 2.14502 A24 2.02367 -0.00003 0.00011 -0.00018 -0.00008 2.02359 D1 1.21439 0.00007 -0.00355 0.00547 0.00192 1.21631 D2 -3.05018 0.00006 -0.00346 0.00529 0.00183 -3.04835 D3 -0.90852 0.00000 -0.00309 0.00391 0.00082 -0.90770 D4 -0.82109 0.00003 -0.00335 0.00526 0.00191 -0.81918 D5 1.19752 0.00002 -0.00326 0.00509 0.00182 1.19934 D6 -2.94401 -0.00005 -0.00289 0.00370 0.00082 -2.94320 D7 -2.92741 -0.00001 -0.00322 0.00453 0.00131 -2.92610 D8 -0.90880 -0.00002 -0.00313 0.00436 0.00123 -0.90757 D9 1.23286 -0.00009 -0.00276 0.00298 0.00022 1.23308 D10 2.08827 0.00009 0.00436 0.00940 0.01376 2.10203 D11 -1.03403 0.00010 0.00394 0.00959 0.01353 -1.02050 D12 -2.06167 0.00002 0.00462 0.00855 0.01317 -2.04850 D13 1.09922 0.00004 0.00420 0.00873 0.01294 1.11216 D14 -0.01161 0.00000 0.00457 0.00833 0.01291 0.00129 D15 -3.13391 0.00001 0.00415 0.00852 0.01267 -3.12123 D16 0.27282 -0.00005 0.00178 -0.01028 -0.00850 0.26432 D17 -2.90240 0.00006 0.00133 -0.00543 -0.00410 -2.90651 D18 -1.86015 -0.00016 0.00248 -0.01203 -0.00955 -1.86970 D19 1.24781 -0.00004 0.00202 -0.00719 -0.00516 1.24265 D20 2.41087 -0.00008 0.00178 -0.01143 -0.00965 2.40123 D21 -0.76434 0.00003 0.00133 -0.00658 -0.00526 -0.76960 D22 -3.12889 0.00005 -0.00053 0.00056 0.00003 -3.12886 D23 0.01532 -0.00002 -0.00076 -0.00034 -0.00110 0.01422 D24 -0.00730 0.00003 -0.00010 0.00037 0.00028 -0.00702 D25 3.13691 -0.00003 -0.00033 -0.00053 -0.00086 3.13605 D26 3.10847 0.00020 -0.00050 0.00609 0.00559 3.11407 D27 -0.02639 -0.00005 -0.00063 0.00132 0.00068 -0.02570 D28 0.00183 0.00008 -0.00003 0.00105 0.00101 0.00284 D29 -3.13304 -0.00017 -0.00016 -0.00373 -0.00389 -3.13693 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.031235 0.001800 NO RMS Displacement 0.008236 0.001200 NO Predicted change in Energy=-4.742010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662995 0.594016 0.451332 2 6 0 -0.573961 0.635526 -0.475405 3 1 0 0.345145 0.398585 1.470584 4 1 0 1.132734 1.571517 0.445722 5 1 0 -1.152900 1.529068 -0.251166 6 1 0 -0.231742 0.736562 -1.500535 7 6 0 1.667607 -0.443093 0.007908 8 6 0 2.912465 -0.175091 -0.325840 9 1 0 1.306878 -1.453990 -0.044398 10 1 0 3.589605 -0.943796 -0.646632 11 1 0 3.308509 0.823521 -0.291514 12 6 0 -1.506094 -0.556388 -0.385577 13 6 0 -1.538826 -1.470185 0.561875 14 1 0 -2.223132 -0.618088 -1.186427 15 1 0 -2.260244 -2.264761 0.542384 16 1 0 -0.860516 -1.472435 1.392949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546165 0.000000 3 H 1.085402 2.165126 0.000000 4 H 1.084525 2.153453 1.745396 0.000000 5 H 2.159931 1.088058 2.546871 2.389891 0.000000 6 H 2.151896 1.085455 3.045418 2.519297 1.742848 7 C 1.510452 2.534095 2.144003 2.129888 3.451347 8 C 2.501127 3.582546 3.185494 2.610247 4.408733 9 H 2.203330 2.844187 2.579173 3.069892 3.871937 10 H 3.483595 4.456328 4.100135 3.681882 5.363096 11 H 2.757396 3.891366 3.473771 2.415990 4.517033 12 C 2.593992 1.515784 2.790053 3.490337 2.119419 13 C 3.020126 2.537899 2.804888 4.050022 3.131372 14 H 3.532872 2.190175 3.832673 4.326675 2.574954 15 H 4.089771 3.505868 3.839664 5.122370 4.031014 16 H 2.734583 2.831317 2.227186 3.759777 3.434766 6 7 8 9 10 6 H 0.000000 7 C 2.697130 0.000000 8 C 3.478082 1.316390 0.000000 9 H 3.047328 1.074605 2.071884 0.000000 10 H 4.260921 2.091220 1.073468 2.415332 0.000000 11 H 3.742014 2.094403 1.074828 3.042146 1.824427 12 C 2.130451 3.200007 4.435383 2.972357 5.117068 13 C 3.291160 3.412186 4.720095 2.909616 5.295128 14 H 2.428863 4.073685 5.226013 3.803148 5.846826 15 H 4.158880 4.362586 5.646012 3.704865 6.113873 16 H 3.694221 3.060929 4.344274 2.600750 4.923710 11 12 13 14 15 11 H 0.000000 12 C 5.009331 0.000000 13 C 5.430103 1.316724 0.000000 14 H 5.786031 1.076713 2.061772 0.000000 15 H 6.422140 2.085280 1.073394 2.387823 0.000000 16 H 5.048722 2.102158 1.072751 3.039706 1.819473 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 0.507048 0.573309 0.673761 2 6 0 -0.654118 1.091417 -0.205945 3 1 0 0.109074 0.182187 1.604748 4 1 0 1.148803 1.409846 0.927826 5 1 0 -1.068498 1.988537 0.249397 6 1 0 -0.249355 1.390126 -1.167793 7 6 0 1.323509 -0.483495 -0.031944 8 6 0 2.611266 -0.380212 -0.284726 9 1 0 0.785431 -1.357271 -0.350947 10 1 0 3.149805 -1.152695 -0.800071 11 1 0 3.182623 0.479908 0.013603 12 6 0 -1.793454 0.118260 -0.435030 13 6 0 -2.040602 -0.988087 0.234803 14 1 0 -2.469475 0.406504 -1.221937 15 1 0 -2.894422 -1.596951 0.005781 16 1 0 -1.415877 -1.337350 1.033881 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3553222 1.9606551 1.7413636 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 219.2347496585 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) = -231.689612678 A.U. after 9 cycles Convg = 0.7596D-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 -0.000156887 0.000169404 -0.000017401 2 6 0.000131214 -0.000100216 0.000219787 3 1 0.000057171 0.000004862 -0.000014461 4 1 0.000001234 -0.000024267 0.000040537 5 1 -0.000002976 0.000043900 -0.000126281 6 1 -0.000058631 -0.000026858 -0.000079300 7 6 0.000046189 -0.000018500 -0.000056911 8 6 -0.000004683 0.000011049 0.000045175 9 1 -0.000022661 -0.000018713 -0.000035931 10 1 -0.000002740 -0.000003743 -0.000005252 11 1 -0.000001691 -0.000003783 -0.000005518 12 6 0.000084718 -0.000050842 0.000148134 13 6 0.000028502 -0.000031734 -0.000114510 14 1 -0.000035342 0.000052394 -0.000025920 15 1 -0.000022243 0.000026103 0.000003864 16 1 -0.000041176 -0.000029055 0.000023987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219787 RMS 0.000069072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000252512 RMS 0.000056025 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.24D-06 DEPred=-4.74D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 3.80D-02 DXNew= 2.0182D+00 1.1393D-01 Trust test= 1.11D+00 RLast= 3.80D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00231 0.00696 0.01781 0.01959 Eigenvalues --- 0.03174 0.03193 0.03285 0.03869 0.04536 Eigenvalues --- 0.05047 0.05436 0.06159 0.09423 0.09837 Eigenvalues --- 0.13044 0.13823 0.15994 0.16002 0.16008 Eigenvalues --- 0.16117 0.16168 0.16781 0.21945 0.22548 Eigenvalues --- 0.23275 0.27944 0.30355 0.31492 0.34449 Eigenvalues --- 0.35272 0.35480 0.35490 0.36094 0.36618 Eigenvalues --- 0.36664 0.36750 0.36801 0.36946 0.39818 Eigenvalues --- 0.63002 0.63631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.69267754D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34864 -0.23138 -0.19335 0.07608 Iteration 1 RMS(Cart)= 0.00599341 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92183 -0.00010 -0.00005 -0.00016 -0.00021 2.92162 R2 2.05111 -0.00003 -0.00006 -0.00004 -0.00010 2.05102 R3 2.04945 -0.00002 -0.00009 0.00000 -0.00009 2.04937 R4 2.85434 0.00005 0.00019 0.00003 0.00022 2.85456 R5 2.05613 0.00001 -0.00008 -0.00002 -0.00010 2.05603 R6 2.05121 0.00005 0.00034 -0.00004 0.00030 2.05151 R7 2.86442 0.00002 -0.00003 0.00012 0.00009 2.86451 R8 2.48762 -0.00002 0.00013 -0.00011 0.00002 2.48764 R9 2.03071 0.00003 0.00000 0.00008 0.00008 2.03079 R10 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R11 2.03113 0.00000 0.00002 -0.00003 -0.00001 2.03112 R12 2.48825 -0.00004 0.00019 -0.00017 0.00002 2.48827 R13 2.03469 0.00004 -0.00017 0.00019 0.00002 2.03471 R14 2.02842 0.00000 0.00000 -0.00002 -0.00002 2.02840 R15 2.02720 -0.00001 -0.00010 0.00006 -0.00004 2.02716 A1 1.91071 0.00005 -0.00003 0.00014 0.00011 1.91082 A2 1.89569 0.00007 0.00068 0.00022 0.00090 1.89660 A3 1.95473 -0.00012 -0.00075 0.00013 -0.00062 1.95411 A4 1.86919 -0.00004 -0.00026 0.00010 -0.00016 1.86902 A5 1.92497 0.00002 0.00003 -0.00024 -0.00021 1.92476 A6 1.90633 0.00001 0.00037 -0.00036 0.00002 1.90634 A7 1.90096 0.00000 0.00090 -0.00010 0.00080 1.90176 A8 1.89266 0.00003 -0.00008 0.00022 0.00013 1.89280 A9 2.02121 0.00014 0.00000 0.00040 0.00040 2.02161 A10 1.86079 -0.00003 -0.00041 -0.00043 -0.00083 1.85996 A11 1.88214 -0.00004 0.00046 0.00011 0.00057 1.88271 A12 1.89974 -0.00011 -0.00091 -0.00027 -0.00118 1.89855 A13 2.16954 -0.00001 -0.00014 0.00010 -0.00003 2.16951 A14 2.02299 0.00000 0.00039 -0.00029 0.00009 2.02308 A15 2.09050 0.00001 -0.00026 0.00020 -0.00006 2.09044 A16 2.12527 -0.00001 -0.00004 -0.00005 -0.00009 2.12518 A17 2.12881 0.00000 0.00008 0.00001 0.00009 2.12890 A18 2.02910 0.00000 -0.00004 0.00004 0.00000 2.02910 A19 2.21885 0.00025 -0.00018 0.00081 0.00063 2.21949 A20 1.99381 -0.00017 0.00024 -0.00064 -0.00040 1.99341 A21 2.07017 -0.00008 -0.00003 -0.00019 -0.00022 2.06995 A22 2.11457 -0.00005 0.00017 -0.00035 -0.00017 2.11440 A23 2.14502 0.00008 0.00002 0.00032 0.00033 2.14535 A24 2.02359 -0.00002 -0.00019 0.00003 -0.00016 2.02343 D1 1.21631 0.00005 0.00368 0.00213 0.00581 1.22212 D2 -3.04835 0.00003 0.00363 0.00169 0.00532 -3.04303 D3 -0.90770 0.00001 0.00237 0.00178 0.00415 -0.90355 D4 -0.81918 0.00003 0.00363 0.00181 0.00543 -0.81375 D5 1.19934 0.00000 0.00358 0.00136 0.00494 1.20429 D6 -2.94320 -0.00002 0.00231 0.00146 0.00377 -2.93942 D7 -2.92610 0.00004 0.00318 0.00202 0.00520 -2.92090 D8 -0.90757 0.00002 0.00314 0.00157 0.00471 -0.90286 D9 1.23308 -0.00001 0.00187 0.00167 0.00354 1.23662 D10 2.10203 0.00002 0.00433 0.00420 0.00853 2.11056 D11 -1.02050 0.00003 0.00479 0.00367 0.00846 -1.01203 D12 -2.04850 0.00003 0.00380 0.00430 0.00810 -2.04040 D13 1.11216 0.00003 0.00425 0.00378 0.00803 1.12019 D14 0.00129 0.00000 0.00371 0.00407 0.00778 0.00908 D15 -3.12123 0.00001 0.00417 0.00354 0.00772 -3.11352 D16 0.26432 -0.00001 -0.00275 -0.00630 -0.00906 0.25526 D17 -2.90651 -0.00002 -0.00146 -0.00701 -0.00847 -2.91498 D18 -1.86970 -0.00007 -0.00429 -0.00654 -0.01083 -1.88053 D19 1.24265 -0.00008 -0.00299 -0.00724 -0.01024 1.23242 D20 2.40123 0.00004 -0.00359 -0.00595 -0.00954 2.39169 D21 -0.76960 0.00003 -0.00229 -0.00666 -0.00895 -0.77855 D22 -3.12886 0.00001 0.00024 -0.00031 -0.00007 -3.12893 D23 0.01422 0.00000 0.00057 -0.00098 -0.00041 0.01381 D24 -0.00702 0.00000 -0.00023 0.00023 0.00000 -0.00702 D25 3.13605 -0.00001 0.00010 -0.00044 -0.00033 3.13572 D26 3.11407 -0.00003 0.00163 -0.00143 0.00020 3.11427 D27 -0.02570 0.00001 0.00149 -0.00046 0.00103 -0.02467 D28 0.00284 -0.00002 0.00028 -0.00069 -0.00041 0.00243 D29 -3.13693 0.00002 0.00014 0.00028 0.00042 -3.13651 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.021429 0.001800 NO RMS Displacement 0.005990 0.001200 NO Predicted change in Energy=-1.725135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662648 0.594823 0.449081 2 6 0 -0.574822 0.634929 -0.476849 3 1 0 0.345757 0.399104 1.468522 4 1 0 1.132197 1.572365 0.443465 5 1 0 -1.152012 1.530625 -0.256999 6 1 0 -0.233243 0.730850 -1.502849 7 6 0 1.667265 -0.442100 0.004840 8 6 0 2.914284 -0.174917 -0.321451 9 1 0 1.304744 -1.452005 -0.054653 10 1 0 3.591316 -0.943374 -0.643080 11 1 0 3.312218 0.822675 -0.280174 12 6 0 -1.508930 -0.555169 -0.382768 13 6 0 -1.537094 -1.471577 0.562319 14 1 0 -2.231677 -0.613289 -1.178752 15 1 0 -2.260614 -2.264291 0.545593 16 1 0 -0.853512 -1.477682 1.389014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546055 0.000000 3 H 1.085351 2.165075 0.000000 4 H 1.084480 2.153991 1.745214 0.000000 5 H 2.160386 1.088005 2.549721 2.389561 0.000000 6 H 2.152012 1.085612 3.045381 2.522046 1.742389 7 C 1.510567 2.533568 2.143915 2.129967 3.450873 8 C 2.501216 3.585227 3.182897 2.610350 4.409965 9 H 2.203529 2.840125 2.581923 3.069969 3.869454 10 H 3.483670 4.458181 4.098142 3.681955 5.363664 11 H 2.757526 3.896538 3.469473 2.416233 4.520076 12 C 2.594264 1.515831 2.788867 3.490647 2.119845 13 C 3.020216 2.538348 2.804601 4.050287 3.135728 14 H 3.533623 2.189951 3.830949 4.327161 2.571317 15 H 4.090148 3.506103 3.839094 5.122648 4.034171 16 H 2.734501 2.832355 2.228653 3.760304 3.442146 6 7 8 9 10 6 H 0.000000 7 C 2.694600 0.000000 8 C 3.481816 1.316400 0.000000 9 H 3.037686 1.074648 2.071895 0.000000 10 H 4.262568 2.091184 1.073472 2.415235 0.000000 11 H 3.751488 2.094460 1.074824 3.042200 1.824424 12 C 2.129743 3.201755 4.439952 2.971319 5.121619 13 C 3.288714 3.411528 4.719867 2.908107 5.294580 14 H 2.430121 4.078228 5.235269 3.804381 5.856889 15 H 4.156588 4.363602 5.647727 3.705656 6.115788 16 H 3.691236 3.056580 4.338107 2.596711 4.916441 11 12 13 14 15 11 H 0.000000 12 C 5.015222 0.000000 13 C 5.430398 1.316734 0.000000 14 H 5.796914 1.076723 2.061658 0.000000 15 H 6.423995 2.085181 1.073385 2.387469 0.000000 16 H 5.042930 2.102335 1.072728 3.039726 1.819354 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 0.507144 0.574227 0.671928 2 6 0 -0.655397 1.091228 -0.206419 3 1 0 0.110603 0.181692 1.602873 4 1 0 1.148552 1.410847 0.926404 5 1 0 -1.067550 1.990686 0.246197 6 1 0 -0.252700 1.386386 -1.170405 7 6 0 1.323724 -0.481324 -0.035760 8 6 0 2.612940 -0.380539 -0.282078 9 1 0 0.784571 -1.351849 -0.361903 10 1 0 3.151489 -1.151935 -0.799046 11 1 0 3.185471 0.476376 0.023130 12 6 0 -1.796316 0.118851 -0.431209 13 6 0 -2.038669 -0.990855 0.234828 14 1 0 -2.477970 0.410715 -1.211910 15 1 0 -2.894240 -1.598381 0.008853 16 1 0 -1.408787 -1.344070 1.028070 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3612833 1.9599431 1.7397455 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 219.2219037304 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) = -231.689615072 A.U. after 9 cycles Convg = 0.5658D-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 -0.000162880 -0.000006826 -0.000043037 2 6 0.000137887 -0.000106290 -0.000027352 3 1 -0.000001085 -0.000003076 0.000028560 4 1 -0.000014134 0.000000145 -0.000012849 5 1 -0.000050773 0.000005018 -0.000007730 6 1 -0.000015847 0.000018063 -0.000021614 7 6 0.000112516 0.000028828 -0.000038025 8 6 -0.000018356 -0.000017189 0.000008269 9 1 -0.000021967 0.000007491 -0.000001998 10 1 0.000004485 -0.000001035 0.000004196 11 1 -0.000006289 -0.000002817 0.000000370 12 6 0.000088736 0.000009081 0.000232194 13 6 -0.000017870 0.000023579 -0.000070879 14 1 -0.000016838 0.000053881 -0.000047374 15 1 -0.000011394 0.000000544 -0.000014309 16 1 -0.000006190 -0.000009398 0.000011577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232194 RMS 0.000056725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000171654 RMS 0.000039133 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.39D-06 DEPred=-1.73D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.0182D+00 1.0208D-01 Trust test= 1.39D+00 RLast= 3.40D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00186 0.00695 0.01783 0.01981 Eigenvalues --- 0.03179 0.03203 0.03305 0.03977 0.04710 Eigenvalues --- 0.05296 0.05494 0.06268 0.09356 0.09659 Eigenvalues --- 0.13095 0.13887 0.15998 0.16004 0.16008 Eigenvalues --- 0.16102 0.16242 0.16965 0.20923 0.22245 Eigenvalues --- 0.24257 0.28348 0.30825 0.31572 0.33992 Eigenvalues --- 0.35308 0.35474 0.35691 0.36150 0.36629 Eigenvalues --- 0.36690 0.36777 0.36802 0.37322 0.39624 Eigenvalues --- 0.63018 0.64197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.19360208D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45792 -0.47756 -0.04487 0.06658 -0.00208 Iteration 1 RMS(Cart)= 0.00355735 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92162 -0.00012 -0.00013 -0.00037 -0.00050 2.92112 R2 2.05102 0.00003 -0.00004 0.00008 0.00004 2.05105 R3 2.04937 -0.00001 -0.00004 0.00001 -0.00003 2.04934 R4 2.85456 0.00004 0.00009 0.00016 0.00025 2.85481 R5 2.05603 0.00003 -0.00003 0.00008 0.00005 2.05608 R6 2.05151 0.00002 0.00012 0.00002 0.00014 2.05165 R7 2.86451 -0.00008 0.00003 -0.00035 -0.00032 2.86419 R8 2.48764 -0.00003 -0.00001 -0.00002 -0.00003 2.48760 R9 2.03079 0.00000 0.00004 0.00001 0.00004 2.03083 R10 2.02857 0.00000 0.00000 0.00000 0.00001 2.02858 R11 2.03112 0.00000 -0.00001 -0.00001 -0.00001 2.03111 R12 2.48827 -0.00006 -0.00005 -0.00001 -0.00006 2.48821 R13 2.03471 0.00004 0.00006 0.00005 0.00011 2.03482 R14 2.02840 0.00001 0.00000 0.00002 0.00001 2.02842 R15 2.02716 0.00001 -0.00001 0.00000 -0.00001 2.02716 A1 1.91082 -0.00001 0.00008 -0.00014 -0.00007 1.91076 A2 1.89660 -0.00002 0.00038 -0.00018 0.00019 1.89679 A3 1.95411 0.00004 -0.00024 0.00018 -0.00006 1.95405 A4 1.86902 0.00001 -0.00001 -0.00003 -0.00003 1.86899 A5 1.92476 0.00000 -0.00016 0.00015 -0.00001 1.92476 A6 1.90634 -0.00002 -0.00003 0.00001 -0.00002 1.90632 A7 1.90176 0.00001 0.00029 0.00004 0.00033 1.90209 A8 1.89280 0.00000 0.00012 0.00026 0.00039 1.89318 A9 2.02161 0.00006 0.00024 -0.00004 0.00020 2.02182 A10 1.85996 0.00000 -0.00040 0.00013 -0.00027 1.85969 A11 1.88271 -0.00007 0.00015 -0.00072 -0.00057 1.88214 A12 1.89855 0.00000 -0.00045 0.00033 -0.00012 1.89843 A13 2.16951 0.00003 -0.00002 0.00018 0.00016 2.16966 A14 2.02308 -0.00004 0.00000 -0.00016 -0.00016 2.02292 A15 2.09044 0.00001 0.00002 -0.00002 0.00000 2.09045 A16 2.12518 0.00001 -0.00003 0.00006 0.00003 2.12521 A17 2.12890 -0.00001 0.00003 -0.00006 -0.00004 2.12886 A18 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 A19 2.21949 0.00017 0.00050 0.00028 0.00079 2.22027 A20 1.99341 -0.00014 -0.00036 -0.00041 -0.00077 1.99264 A21 2.06995 -0.00003 -0.00014 0.00014 0.00000 2.06995 A22 2.11440 -0.00003 -0.00015 -0.00004 -0.00019 2.11421 A23 2.14535 0.00003 0.00021 0.00001 0.00022 2.14557 A24 2.02343 0.00000 -0.00006 0.00003 -0.00003 2.02340 D1 1.22212 -0.00001 0.00312 0.00005 0.00317 1.22529 D2 -3.04303 -0.00001 0.00286 0.00037 0.00323 -3.03979 D3 -0.90355 0.00003 0.00253 0.00099 0.00352 -0.90003 D4 -0.81375 -0.00001 0.00287 0.00027 0.00314 -0.81061 D5 1.20429 0.00000 0.00261 0.00059 0.00320 1.20749 D6 -2.93942 0.00004 0.00228 0.00120 0.00349 -2.93594 D7 -2.92090 0.00001 0.00281 0.00027 0.00307 -2.91782 D8 -0.90286 0.00001 0.00255 0.00059 0.00314 -0.89972 D9 1.23662 0.00005 0.00222 0.00121 0.00343 1.24004 D10 2.11056 -0.00001 0.00173 0.00224 0.00398 2.11454 D11 -1.01203 -0.00001 0.00169 0.00243 0.00413 -1.00791 D12 -2.04040 0.00001 0.00155 0.00229 0.00384 -2.03656 D13 1.12019 0.00001 0.00151 0.00248 0.00399 1.12418 D14 0.00908 0.00001 0.00143 0.00235 0.00379 0.01286 D15 -3.11352 0.00001 0.00139 0.00254 0.00394 -3.10958 D16 0.25526 -0.00002 -0.00492 -0.00147 -0.00639 0.24887 D17 -2.91498 -0.00002 -0.00442 -0.00122 -0.00564 -2.92062 D18 -1.88053 -0.00002 -0.00558 -0.00094 -0.00652 -1.88705 D19 1.23242 -0.00002 -0.00508 -0.00069 -0.00577 1.22664 D20 2.39169 0.00002 -0.00494 -0.00089 -0.00583 2.38586 D21 -0.77855 0.00002 -0.00445 -0.00064 -0.00509 -0.78364 D22 -3.12893 -0.00001 0.00013 -0.00025 -0.00012 -3.12905 D23 0.01381 0.00000 -0.00018 0.00021 0.00003 0.01385 D24 -0.00702 0.00000 0.00017 -0.00045 -0.00028 -0.00730 D25 3.13572 0.00000 -0.00014 0.00002 -0.00012 3.13560 D26 3.11427 0.00000 0.00035 0.00041 0.00076 3.11502 D27 -0.02467 0.00000 0.00026 0.00039 0.00065 -0.02402 D28 0.00243 0.00000 -0.00016 0.00016 0.00000 0.00243 D29 -3.13651 0.00001 -0.00025 0.00014 -0.00011 -3.13662 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011339 0.001800 NO RMS Displacement 0.003557 0.001200 NO Predicted change in Energy=-5.164511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662411 0.594806 0.447673 2 6 0 -0.574960 0.634131 -0.477983 3 1 0 0.345674 0.398761 1.467121 4 1 0 1.131437 1.572584 0.442217 5 1 0 -1.151291 1.530982 -0.260468 6 1 0 -0.233817 0.727078 -1.504483 7 6 0 1.667686 -0.441577 0.003211 8 6 0 2.915713 -0.174425 -0.319158 9 1 0 1.304556 -1.451060 -0.060029 10 1 0 3.593082 -0.942510 -0.640978 11 1 0 3.314215 0.822773 -0.274174 12 6 0 -1.510807 -0.554130 -0.380721 13 6 0 -1.536740 -1.472186 0.562785 14 1 0 -2.236979 -0.609487 -1.173859 15 1 0 -2.261853 -2.263481 0.547441 16 1 0 -0.849804 -1.481291 1.386663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545792 0.000000 3 H 1.085371 2.164808 0.000000 4 H 1.084465 2.153893 1.745197 0.000000 5 H 2.160418 1.088031 2.550959 2.388796 0.000000 6 H 2.152123 1.085689 3.045329 2.523576 1.742295 7 C 1.510699 2.533407 2.144041 2.130055 3.450673 8 C 2.501422 3.586612 3.181892 2.610627 4.410485 9 H 2.203560 2.838183 2.583307 3.069958 3.868324 10 H 3.483867 4.459253 4.097407 3.682215 5.363956 11 H 2.757733 3.899077 3.467583 2.416599 4.521337 12 C 2.594063 1.515662 2.787300 3.490213 2.119293 13 C 3.020260 2.538659 2.803880 4.050226 3.137727 14 H 3.533575 2.189323 3.829025 4.326588 2.567996 15 H 4.090364 3.506174 3.838298 5.122585 4.035345 16 H 2.734717 2.833276 2.229403 3.760778 3.446407 6 7 8 9 10 6 H 0.000000 7 C 2.693437 0.000000 8 C 3.483854 1.316383 0.000000 9 H 3.032708 1.074671 2.071900 0.000000 10 H 4.263603 2.091187 1.073476 2.415259 0.000000 11 H 3.756507 2.094417 1.074817 3.042187 1.824428 12 C 2.129562 3.203574 4.443202 2.972136 5.125256 13 C 3.287547 3.412275 4.720841 2.908832 5.295721 14 H 2.430715 4.081678 5.241186 3.806748 5.863828 15 H 4.155329 4.365409 5.649985 3.707872 6.118624 16 H 3.689859 3.054947 4.335532 2.595206 4.913333 11 12 13 14 15 11 H 0.000000 12 C 5.018769 0.000000 13 C 5.431307 1.316702 0.000000 14 H 5.803151 1.076782 2.061678 0.000000 15 H 6.425927 2.085051 1.073393 2.387297 0.000000 16 H 5.040451 2.102427 1.072725 3.039830 1.819339 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 0.506953 0.573996 0.670995 2 6 0 -0.655872 1.090832 -0.206609 3 1 0 0.110709 0.180098 1.601514 4 1 0 1.147755 1.410764 0.926451 5 1 0 -1.066968 1.991293 0.245033 6 1 0 -0.254317 1.384449 -1.171629 7 6 0 1.324397 -0.480232 -0.037949 8 6 0 2.614354 -0.380199 -0.280575 9 1 0 0.785029 -1.349027 -0.368395 10 1 0 3.153390 -1.150627 -0.798487 11 1 0 3.187066 0.475059 0.028887 12 6 0 -1.798153 0.119690 -0.428667 13 6 0 -2.038233 -0.992306 0.234304 14 1 0 -2.482965 0.414727 -1.205484 15 1 0 -2.895086 -1.598490 0.009547 16 1 0 -1.405296 -1.348937 1.023571 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3682860 1.9588831 1.7384126 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 219.2115904634 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) = -231.689615689 A.U. after 9 cycles Convg = 0.3140D-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 -0.000056226 -0.000038293 -0.000012899 2 6 0.000030289 -0.000028405 -0.000049492 3 1 0.000001490 -0.000004166 0.000022180 4 1 0.000005214 0.000001506 -0.000013845 5 1 -0.000003813 0.000019218 0.000015479 6 1 -0.000011346 0.000014335 0.000011674 7 6 0.000040215 0.000036651 -0.000031245 8 6 -0.000005978 -0.000007104 0.000020191 9 1 -0.000012821 0.000004463 0.000016439 10 1 -0.000001635 0.000000776 0.000000962 11 1 -0.000002517 0.000001767 -0.000005212 12 6 0.000055550 -0.000040067 0.000070548 13 6 -0.000012262 0.000010354 -0.000039570 14 1 -0.000016601 0.000015625 -0.000010604 15 1 -0.000014692 0.000009977 0.000000825 16 1 0.000005133 0.000003363 0.000004569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070548 RMS 0.000024247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050153 RMS 0.000015292 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -6.17D-07 DEPred=-5.16D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.00D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00144 0.00192 0.00717 0.01797 0.02009 Eigenvalues --- 0.03180 0.03209 0.03348 0.03920 0.04751 Eigenvalues --- 0.05350 0.05441 0.06209 0.09342 0.09722 Eigenvalues --- 0.13092 0.14019 0.15992 0.15999 0.16007 Eigenvalues --- 0.16094 0.16268 0.16526 0.20437 0.22227 Eigenvalues --- 0.24302 0.26963 0.29215 0.31577 0.34051 Eigenvalues --- 0.35324 0.35470 0.35676 0.36164 0.36551 Eigenvalues --- 0.36640 0.36755 0.36802 0.37073 0.39672 Eigenvalues --- 0.63028 0.63564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.48335242D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11642 -0.08342 -0.10184 0.05513 0.01371 Iteration 1 RMS(Cart)= 0.00076011 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92112 -0.00003 -0.00010 -0.00001 -0.00011 2.92101 R2 2.05105 0.00002 0.00001 0.00004 0.00004 2.05110 R3 2.04934 0.00000 -0.00001 0.00003 0.00002 2.04936 R4 2.85481 -0.00001 0.00003 -0.00005 -0.00002 2.85478 R5 2.05608 0.00002 0.00002 0.00004 0.00006 2.05614 R6 2.05165 -0.00001 0.00000 -0.00003 -0.00003 2.05163 R7 2.86419 -0.00001 -0.00006 0.00001 -0.00005 2.86413 R8 2.48760 -0.00001 -0.00002 -0.00001 -0.00002 2.48758 R9 2.03083 0.00000 0.00001 0.00000 0.00001 2.03085 R10 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R11 2.03111 0.00000 0.00000 0.00001 0.00000 2.03111 R12 2.48821 -0.00004 -0.00003 -0.00002 -0.00006 2.48815 R13 2.03482 0.00002 0.00004 0.00001 0.00005 2.03488 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02716 0.00001 0.00001 0.00000 0.00001 2.02717 A1 1.91076 0.00000 0.00002 0.00003 0.00005 1.91081 A2 1.89679 -0.00002 0.00001 -0.00006 -0.00006 1.89674 A3 1.95405 0.00004 -0.00002 0.00018 0.00015 1.95420 A4 1.86899 0.00001 0.00001 0.00001 0.00003 1.86902 A5 1.92476 -0.00001 0.00000 -0.00005 -0.00005 1.92471 A6 1.90632 -0.00002 -0.00002 -0.00012 -0.00014 1.90618 A7 1.90209 -0.00002 0.00001 -0.00020 -0.00019 1.90191 A8 1.89318 0.00001 0.00010 0.00007 0.00017 1.89335 A9 2.02182 0.00002 0.00007 0.00001 0.00007 2.02189 A10 1.85969 0.00000 -0.00006 0.00000 -0.00006 1.85963 A11 1.88214 0.00000 -0.00011 0.00001 -0.00010 1.88204 A12 1.89843 0.00000 -0.00002 0.00012 0.00010 1.89853 A13 2.16966 0.00001 0.00002 0.00002 0.00004 2.16970 A14 2.02292 -0.00002 -0.00005 -0.00005 -0.00010 2.02282 A15 2.09045 0.00001 0.00003 0.00004 0.00007 2.09052 A16 2.12521 0.00000 0.00001 -0.00001 0.00000 2.12521 A17 2.12886 0.00000 -0.00002 0.00001 -0.00001 2.12886 A18 2.02911 0.00000 0.00001 0.00000 0.00001 2.02912 A19 2.22027 0.00005 0.00023 0.00000 0.00023 2.22051 A20 1.99264 -0.00004 -0.00022 0.00002 -0.00020 1.99244 A21 2.06995 -0.00001 -0.00002 -0.00003 -0.00005 2.06991 A22 2.11421 -0.00001 -0.00007 0.00001 -0.00006 2.11415 A23 2.14557 0.00000 0.00007 -0.00006 0.00001 2.14558 A24 2.02340 0.00001 0.00000 0.00005 0.00005 2.02345 D1 1.22529 0.00000 0.00056 -0.00016 0.00040 1.22569 D2 -3.03979 -0.00001 0.00055 -0.00023 0.00032 -3.03947 D3 -0.90003 0.00001 0.00065 -0.00002 0.00063 -0.89940 D4 -0.81061 0.00000 0.00053 -0.00016 0.00037 -0.81025 D5 1.20749 -0.00001 0.00051 -0.00023 0.00029 1.20778 D6 -2.93594 0.00001 0.00062 -0.00002 0.00060 -2.93534 D7 -2.91782 0.00001 0.00056 -0.00008 0.00048 -2.91734 D8 -0.89972 0.00000 0.00055 -0.00015 0.00040 -0.89932 D9 1.24004 0.00002 0.00065 0.00006 0.00071 1.24075 D10 2.11454 -0.00001 -0.00063 0.00069 0.00006 2.11459 D11 -1.00791 -0.00001 -0.00060 0.00025 -0.00035 -1.00826 D12 -2.03656 0.00001 -0.00062 0.00082 0.00020 -2.03636 D13 1.12418 0.00000 -0.00059 0.00038 -0.00021 1.12397 D14 0.01286 0.00000 -0.00062 0.00073 0.00012 0.01298 D15 -3.10958 -0.00001 -0.00058 0.00029 -0.00029 -3.10987 D16 0.24887 -0.00001 -0.00067 -0.00070 -0.00137 0.24750 D17 -2.92062 -0.00002 -0.00079 -0.00099 -0.00178 -2.92241 D18 -1.88705 0.00001 -0.00064 -0.00045 -0.00110 -1.88814 D19 1.22664 0.00000 -0.00077 -0.00074 -0.00151 1.22513 D20 2.38586 0.00001 -0.00050 -0.00052 -0.00102 2.38484 D21 -0.78364 0.00000 -0.00063 -0.00080 -0.00143 -0.78507 D22 -3.12905 0.00000 0.00002 -0.00021 -0.00019 -3.12924 D23 0.01385 -0.00001 0.00007 -0.00041 -0.00034 0.01350 D24 -0.00730 0.00000 -0.00001 0.00025 0.00023 -0.00707 D25 3.13560 0.00000 0.00004 0.00004 0.00008 3.13568 D26 3.11502 -0.00002 -0.00021 -0.00025 -0.00046 3.11457 D27 -0.02402 -0.00001 0.00003 -0.00030 -0.00027 -0.02429 D28 0.00243 -0.00001 -0.00007 0.00005 -0.00003 0.00240 D29 -3.13662 0.00001 0.00016 0.00000 0.00016 -3.13645 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002537 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-5.790828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662386 0.594677 0.447458 2 6 0 -0.574876 0.633875 -0.478251 3 1 0 0.345641 0.398652 1.466933 4 1 0 1.131326 1.572507 0.441929 5 1 0 -1.150949 1.530982 -0.260949 6 1 0 -0.233836 0.726470 -1.504800 7 6 0 1.667943 -0.441514 0.003231 8 6 0 2.915986 -0.174184 -0.318880 9 1 0 1.305018 -1.451100 -0.059663 10 1 0 3.593583 -0.942200 -0.640371 11 1 0 3.314234 0.823128 -0.274131 12 6 0 -1.511144 -0.553973 -0.380467 13 6 0 -1.536795 -1.472452 0.562593 14 1 0 -2.238322 -0.608340 -1.172792 15 1 0 -2.262664 -2.263065 0.547661 16 1 0 -0.849007 -1.482496 1.385758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545734 0.000000 3 H 1.085395 2.164814 0.000000 4 H 1.084475 2.153808 1.745242 0.000000 5 H 2.160254 1.088064 2.550986 2.388419 0.000000 6 H 2.152184 1.085673 3.045399 2.523728 1.742270 7 C 1.510686 2.533480 2.144012 2.129951 3.450607 8 C 2.501426 3.586708 3.181815 2.610512 4.410319 9 H 2.203486 2.838369 2.583115 3.069847 3.868476 10 H 3.483859 4.459411 4.097285 3.682096 5.363877 11 H 2.757749 3.899059 3.467568 2.416485 4.520962 12 C 2.594050 1.515633 2.787119 3.490115 2.119213 13 C 3.020377 2.538751 2.804001 4.050333 3.138107 14 H 3.533634 2.189186 3.828713 4.326424 2.567204 15 H 4.090556 3.506191 3.838366 5.122690 4.035412 16 H 2.734843 2.833496 2.229909 3.761060 3.447298 6 7 8 9 10 6 H 0.000000 7 C 2.693531 0.000000 8 C 3.484102 1.316371 0.000000 9 H 3.032870 1.074678 2.071937 0.000000 10 H 4.263899 2.091172 1.073472 2.415311 0.000000 11 H 3.756687 2.094403 1.074819 3.042213 1.824432 12 C 2.129596 3.204133 4.443818 2.972965 5.126062 13 C 3.287411 3.412633 4.721202 2.909220 5.296137 14 H 2.431030 4.082862 5.242571 3.808485 5.865667 15 H 4.155244 4.366248 5.650905 3.708973 6.119782 16 H 3.689620 3.054515 4.335048 2.594234 4.912609 11 12 13 14 15 11 H 0.000000 12 C 5.019163 0.000000 13 C 5.431600 1.316671 0.000000 14 H 5.804100 1.076811 2.061647 0.000000 15 H 6.426641 2.084993 1.073395 2.387187 0.000000 16 H 5.040210 2.102411 1.072732 3.039823 1.819373 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 0.506937 0.573751 0.670917 2 6 0 -0.655859 1.090726 -0.206541 3 1 0 0.110747 0.179579 1.601371 4 1 0 1.147681 1.410527 0.926534 5 1 0 -1.066619 1.991297 0.245267 6 1 0 -0.254529 1.384342 -1.171637 7 6 0 1.324642 -0.480190 -0.038126 8 6 0 2.614620 -0.379981 -0.280505 9 1 0 0.785422 -1.349113 -0.368501 10 1 0 3.153846 -1.150312 -0.798354 11 1 0 3.187130 0.475402 0.028989 12 6 0 -1.798513 0.119981 -0.428212 13 6 0 -2.038326 -0.992555 0.233888 14 1 0 -2.484218 0.416169 -1.203843 15 1 0 -2.895828 -1.597993 0.009580 16 1 0 -1.404641 -1.350288 1.022065 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700222 1.9585820 1.7380769 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 219.2082216270 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) = -231.689615755 A.U. after 7 cycles Convg = 0.7697D-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 -0.000009843 -0.000015424 -0.000011304 2 6 0.000005424 -0.000008279 -0.000010124 3 1 -0.000002095 0.000000910 0.000004881 4 1 -0.000001911 0.000001476 -0.000003849 5 1 -0.000004868 -0.000000771 0.000004527 6 1 0.000000717 0.000006013 0.000003083 7 6 0.000014035 0.000007320 0.000006868 8 6 -0.000002939 -0.000002619 -0.000001903 9 1 -0.000001397 0.000001951 -0.000001771 10 1 0.000001121 -0.000000431 0.000001182 11 1 -0.000001537 -0.000000715 -0.000000360 12 6 0.000004967 0.000005306 0.000015620 13 6 -0.000001636 -0.000000610 -0.000004038 14 1 -0.000000314 0.000002618 -0.000004289 15 1 -0.000000981 0.000001798 -0.000001039 16 1 0.000001255 0.000001457 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015620 RMS 0.000005575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018483 RMS 0.000003993 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -6.57D-08 DEPred=-5.79D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.86D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00196 0.00718 0.01826 0.02047 Eigenvalues --- 0.03176 0.03199 0.03331 0.03780 0.04802 Eigenvalues --- 0.05104 0.05428 0.05952 0.09324 0.09774 Eigenvalues --- 0.13122 0.14192 0.15713 0.15999 0.16011 Eigenvalues --- 0.16076 0.16134 0.16419 0.20434 0.22141 Eigenvalues --- 0.22737 0.25634 0.28978 0.31665 0.34128 Eigenvalues --- 0.35304 0.35374 0.35493 0.36186 0.36481 Eigenvalues --- 0.36641 0.36763 0.36808 0.37068 0.39674 Eigenvalues --- 0.62959 0.63300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.62876237D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02374 0.03500 -0.11235 0.04813 0.00548 Iteration 1 RMS(Cart)= 0.00013352 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92101 -0.00001 -0.00002 -0.00001 -0.00003 2.92098 R2 2.05110 0.00001 0.00001 0.00001 0.00001 2.05111 R3 2.04936 0.00000 0.00000 0.00000 0.00000 2.04937 R4 2.85478 0.00000 0.00000 -0.00001 0.00000 2.85478 R5 2.05614 0.00000 0.00001 0.00000 0.00001 2.05616 R6 2.05163 0.00000 -0.00001 0.00000 -0.00001 2.05161 R7 2.86413 -0.00001 -0.00003 0.00000 -0.00003 2.86410 R8 2.48758 0.00000 0.00000 0.00000 -0.00001 2.48757 R9 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R10 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R11 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R12 2.48815 0.00000 -0.00001 0.00000 -0.00001 2.48814 R13 2.03488 0.00000 0.00001 0.00000 0.00001 2.03489 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02717 0.00000 0.00000 0.00001 0.00001 2.02718 A1 1.91081 0.00000 -0.00001 0.00001 0.00000 1.91081 A2 1.89674 -0.00001 -0.00004 -0.00002 -0.00006 1.89668 A3 1.95420 0.00002 0.00003 0.00005 0.00008 1.95428 A4 1.86902 0.00000 0.00001 -0.00001 -0.00001 1.86901 A5 1.92471 0.00000 0.00001 -0.00001 0.00000 1.92471 A6 1.90618 0.00000 -0.00001 -0.00001 -0.00002 1.90616 A7 1.90191 0.00000 -0.00003 -0.00001 -0.00004 1.90187 A8 1.89335 0.00000 0.00002 0.00000 0.00002 1.89337 A9 2.02189 0.00000 -0.00001 0.00001 0.00000 2.02189 A10 1.85963 0.00000 0.00003 -0.00002 0.00000 1.85963 A11 1.88204 -0.00001 -0.00007 0.00000 -0.00007 1.88197 A12 1.89853 0.00001 0.00006 0.00002 0.00008 1.89861 A13 2.16970 0.00000 0.00001 0.00001 0.00002 2.16972 A14 2.02282 0.00000 -0.00002 -0.00001 -0.00003 2.02279 A15 2.09052 0.00000 0.00001 0.00000 0.00001 2.09052 A16 2.12521 0.00000 0.00001 0.00000 0.00001 2.12522 A17 2.12886 0.00000 -0.00001 0.00000 -0.00001 2.12885 A18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A19 2.22051 0.00001 0.00002 -0.00001 0.00002 2.22053 A20 1.99244 -0.00001 -0.00003 0.00000 -0.00003 1.99241 A21 2.06991 0.00000 0.00001 0.00000 0.00001 2.06992 A22 2.11415 0.00000 -0.00001 -0.00001 -0.00001 2.11414 A23 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A24 2.02345 0.00000 0.00001 0.00001 0.00002 2.02346 D1 1.22569 0.00000 -0.00013 -0.00009 -0.00021 1.22548 D2 -3.03947 0.00000 -0.00010 -0.00012 -0.00021 -3.03969 D3 -0.89940 0.00000 0.00000 -0.00009 -0.00009 -0.89949 D4 -0.81025 0.00000 -0.00011 -0.00006 -0.00017 -0.81042 D5 1.20778 0.00000 -0.00008 -0.00009 -0.00017 1.20760 D6 -2.93534 0.00001 0.00001 -0.00006 -0.00005 -2.93539 D7 -2.91734 0.00000 -0.00009 -0.00006 -0.00016 -2.91750 D8 -0.89932 0.00000 -0.00007 -0.00010 -0.00016 -0.89948 D9 1.24075 0.00001 0.00003 -0.00007 -0.00004 1.24071 D10 2.11459 0.00000 -0.00030 0.00024 -0.00005 2.11454 D11 -1.00826 0.00000 -0.00029 0.00030 0.00000 -1.00826 D12 -2.03636 0.00000 -0.00028 0.00028 0.00000 -2.03636 D13 1.12397 0.00000 -0.00027 0.00033 0.00006 1.12402 D14 0.01298 0.00000 -0.00026 0.00024 -0.00002 0.01296 D15 -3.10987 0.00000 -0.00026 0.00030 0.00004 -3.10984 D16 0.24750 0.00000 0.00012 0.00014 0.00026 0.24777 D17 -2.92241 0.00000 0.00010 0.00012 0.00023 -2.92218 D18 -1.88814 0.00000 0.00022 0.00014 0.00037 -1.88777 D19 1.22513 0.00000 0.00020 0.00013 0.00033 1.22546 D20 2.38484 0.00000 0.00020 0.00016 0.00035 2.38520 D21 -0.78507 0.00000 0.00018 0.00014 0.00032 -0.78475 D22 -3.12924 0.00000 -0.00001 0.00001 0.00000 -3.12924 D23 0.01350 0.00000 0.00002 -0.00002 0.00000 0.01351 D24 -0.00707 0.00000 -0.00001 -0.00005 -0.00006 -0.00713 D25 3.13568 0.00000 0.00002 -0.00007 -0.00006 3.13562 D26 3.11457 0.00000 -0.00001 -0.00006 -0.00007 3.11450 D27 -0.02429 0.00000 -0.00003 0.00000 -0.00002 -0.02431 D28 0.00240 0.00000 0.00002 -0.00004 -0.00002 0.00238 D29 -3.13645 0.00000 0.00000 0.00002 0.00002 -3.13644 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-4.303323D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0845 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5107 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0881 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5156 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0747 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3167 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.675 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.9677 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.0868 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2776 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.2161 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.9712 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.481 -DE/DX = 0.0 ! ! A9 A(1,2,12) 115.8458 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.5488 -DE/DX = 0.0 ! ! A11 A(5,2,12) 107.8327 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.7776 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.3148 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.8989 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7777 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7656 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9745 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2599 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.2257 -DE/DX = 0.0 ! ! A20 A(2,12,14) 114.1585 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5968 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.132 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9328 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.935 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 70.227 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -174.1488 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -51.5317 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -46.4236 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 69.2005 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -168.1824 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -167.1514 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -51.5273 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 71.0899 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 121.1572 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -57.7693 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -116.6751 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 64.3985 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 0.7438 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -178.1827 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 14.1809 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -167.4416 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -108.1825 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 70.195 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 136.6413 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -44.9812 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.2925 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.7737 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4051 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.661 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 178.4515 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.3917 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1376 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662386 0.594677 0.447458 2 6 0 -0.574876 0.633875 -0.478251 3 1 0 0.345641 0.398652 1.466933 4 1 0 1.131326 1.572507 0.441929 5 1 0 -1.150949 1.530982 -0.260949 6 1 0 -0.233836 0.726470 -1.504800 7 6 0 1.667943 -0.441514 0.003231 8 6 0 2.915986 -0.174184 -0.318880 9 1 0 1.305018 -1.451100 -0.059663 10 1 0 3.593583 -0.942200 -0.640371 11 1 0 3.314234 0.823128 -0.274131 12 6 0 -1.511144 -0.553973 -0.380467 13 6 0 -1.536795 -1.472452 0.562593 14 1 0 -2.238322 -0.608340 -1.172792 15 1 0 -2.262664 -2.263065 0.547661 16 1 0 -0.849007 -1.482496 1.385758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545734 0.000000 3 H 1.085395 2.164814 0.000000 4 H 1.084475 2.153808 1.745242 0.000000 5 H 2.160254 1.088064 2.550986 2.388419 0.000000 6 H 2.152184 1.085673 3.045399 2.523728 1.742270 7 C 1.510686 2.533480 2.144012 2.129951 3.450607 8 C 2.501426 3.586708 3.181815 2.610512 4.410319 9 H 2.203486 2.838369 2.583115 3.069847 3.868476 10 H 3.483859 4.459411 4.097285 3.682096 5.363877 11 H 2.757749 3.899059 3.467568 2.416485 4.520962 12 C 2.594050 1.515633 2.787119 3.490115 2.119213 13 C 3.020377 2.538751 2.804001 4.050333 3.138107 14 H 3.533634 2.189186 3.828713 4.326424 2.567204 15 H 4.090556 3.506191 3.838366 5.122690 4.035412 16 H 2.734843 2.833496 2.229909 3.761060 3.447298 6 7 8 9 10 6 H 0.000000 7 C 2.693531 0.000000 8 C 3.484102 1.316371 0.000000 9 H 3.032870 1.074678 2.071937 0.000000 10 H 4.263899 2.091172 1.073472 2.415311 0.000000 11 H 3.756687 2.094403 1.074819 3.042213 1.824432 12 C 2.129596 3.204133 4.443818 2.972965 5.126062 13 C 3.287411 3.412633 4.721202 2.909220 5.296137 14 H 2.431030 4.082862 5.242571 3.808485 5.865667 15 H 4.155244 4.366248 5.650905 3.708973 6.119782 16 H 3.689620 3.054515 4.335048 2.594234 4.912609 11 12 13 14 15 11 H 0.000000 12 C 5.019163 0.000000 13 C 5.431600 1.316671 0.000000 14 H 5.804100 1.076811 2.061647 0.000000 15 H 6.426641 2.084993 1.073395 2.387187 0.000000 16 H 5.040210 2.102411 1.072732 3.039823 1.819373 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 0.506937 0.573751 0.670917 2 6 0 -0.655859 1.090726 -0.206541 3 1 0 0.110747 0.179579 1.601371 4 1 0 1.147681 1.410527 0.926534 5 1 0 -1.066619 1.991297 0.245267 6 1 0 -0.254529 1.384342 -1.171637 7 6 0 1.324642 -0.480190 -0.038126 8 6 0 2.614620 -0.379981 -0.280505 9 1 0 0.785422 -1.349113 -0.368501 10 1 0 3.153846 -1.150312 -0.798354 11 1 0 3.187130 0.475402 0.028989 12 6 0 -1.798513 0.119981 -0.428212 13 6 0 -2.038326 -0.992555 0.233888 14 1 0 -2.484218 0.416169 -1.203843 15 1 0 -2.895828 -1.597993 0.009580 16 1 0 -1.404641 -1.350288 1.022065 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700222 1.9585820 1.7380769 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73677 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47581 Alpha occ. eigenvalues -- -0.46446 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33599 0.35589 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41996 0.51301 0.51741 Alpha virt. eigenvalues -- 0.59878 0.62282 0.84389 0.91485 0.93318 Alpha virt. eigenvalues -- 0.96476 0.98612 1.01176 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10381 1.11515 1.12184 1.13776 Alpha virt. eigenvalues -- 1.18132 1.20420 1.30078 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39151 1.39461 1.40810 1.43768 Alpha virt. eigenvalues -- 1.45595 1.47223 1.59949 1.64425 1.66547 Alpha virt. eigenvalues -- 1.73582 1.75849 1.99737 2.06051 2.29490 Alpha virt. eigenvalues -- 2.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435328 0.254587 0.384666 0.396049 -0.039090 -0.042947 2 C 0.254587 5.452446 -0.046595 -0.039835 0.384881 0.381803 3 H 0.384666 -0.046595 0.507657 -0.023892 -0.000845 0.003361 4 H 0.396049 -0.039835 -0.023892 0.491198 -0.002524 -0.000656 5 H -0.039090 0.384881 -0.000845 -0.002524 0.502868 -0.026780 6 H -0.042947 0.381803 0.003361 -0.000656 -0.026780 0.505621 7 C 0.270657 -0.092509 -0.047945 -0.051086 0.003913 -0.001036 8 C -0.080308 0.000544 0.000436 0.001763 -0.000017 0.000798 9 H -0.037759 -0.001413 -0.000477 0.002104 0.000018 0.000056 10 H 0.002684 -0.000076 -0.000063 0.000067 0.000001 -0.000012 11 H -0.001778 0.000034 0.000082 0.002423 -0.000002 0.000054 12 C -0.071675 0.264588 -0.002215 0.003141 -0.049773 -0.047600 13 C -0.004268 -0.069926 0.000830 -0.000040 -0.000074 0.001860 14 H 0.002176 -0.040839 0.000005 -0.000028 0.000125 -0.001424 15 H 0.000041 0.002439 -0.000023 0.000000 -0.000059 -0.000046 16 H -0.000063 -0.002593 0.001449 0.000021 0.000066 0.000039 7 8 9 10 11 12 1 C 0.270657 -0.080308 -0.037759 0.002684 -0.001778 -0.071675 2 C -0.092509 0.000544 -0.001413 -0.000076 0.000034 0.264588 3 H -0.047945 0.000436 -0.000477 -0.000063 0.000082 -0.002215 4 H -0.051086 0.001763 0.002104 0.000067 0.002423 0.003141 5 H 0.003913 -0.000017 0.000018 0.000001 -0.000002 -0.049773 6 H -0.001036 0.000798 0.000056 -0.000012 0.000054 -0.047600 7 C 5.292494 0.543247 0.396221 -0.051676 -0.054722 0.001993 8 C 0.543247 5.197638 -0.039349 0.396615 0.399622 0.000150 9 H 0.396221 -0.039349 0.440911 -0.001927 0.002183 0.002485 10 H -0.051676 0.396615 -0.001927 0.467617 -0.021928 0.000001 11 H -0.054722 0.399622 0.002183 -0.021928 0.472489 -0.000001 12 C 0.001993 0.000150 0.002485 0.000001 -0.000001 5.257813 13 C -0.000785 0.000082 0.001913 0.000000 0.000000 0.543313 14 H -0.000077 0.000000 -0.000002 0.000000 0.000000 0.403746 15 H -0.000007 0.000000 0.000035 0.000000 0.000000 -0.051107 16 H -0.000088 0.000026 0.000119 0.000000 0.000000 -0.051209 13 14 15 16 1 C -0.004268 0.002176 0.000041 -0.000063 2 C -0.069926 -0.040839 0.002439 -0.002593 3 H 0.000830 0.000005 -0.000023 0.001449 4 H -0.000040 -0.000028 0.000000 0.000021 5 H -0.000074 0.000125 -0.000059 0.000066 6 H 0.001860 -0.001424 -0.000046 0.000039 7 C -0.000785 -0.000077 -0.000007 -0.000088 8 C 0.000082 0.000000 0.000000 0.000026 9 H 0.001913 -0.000002 0.000035 0.000119 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.543313 0.403746 -0.051107 -0.051209 13 C 5.213210 -0.045095 0.397768 0.398278 14 H -0.045095 0.460174 -0.002687 0.002263 15 H 0.397768 -0.002687 0.463660 -0.022116 16 H 0.398278 0.002263 -0.022116 0.465371 Mulliken atomic charges: 1 1 C -0.468298 2 C -0.447535 3 H 0.223570 4 H 0.221294 5 H 0.227291 6 H 0.226910 7 C -0.208593 8 C -0.421247 9 H 0.234881 10 H 0.208697 11 H 0.201545 12 C -0.203652 13 C -0.437066 14 H 0.221663 15 H 0.212102 16 H 0.208438 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023435 2 C 0.006666 7 C 0.026288 8 C -0.011005 12 C 0.018011 13 C -0.016526 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3783 Z= -0.0427 Tot= 0.4437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7188 YY= -37.6408 ZZ= -40.0130 XY= 0.8777 XZ= 0.6989 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0721 YY= 1.1501 ZZ= -1.2222 XY= 0.8777 XZ= 0.6989 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4458 YYY= 0.5156 ZZZ= 0.6895 XYY= -1.0246 XXY= -1.1174 XXZ= -6.7546 XZZ= -2.3348 YZZ= 0.7196 YYZ= 0.3021 XYZ= 4.2541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0430 YYYY= -195.5421 ZZZZ= -100.8826 XXXY= 13.6581 XXXZ= 6.6457 YYYX= 2.3346 YYYZ= 2.2301 ZZZX= 2.7124 ZZZY= -2.5323 XXYY= -146.2648 XXZZ= -145.7510 YYZZ= -49.1511 XXYZ= 6.1510 YYXZ= -3.9330 ZZXY= -1.4513 N-N= 2.192082216270D+02 E-N=-9.766041500576D+02 KE= 2.312730491276D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.662386409,0.5946 768755,0.4474580792|C,-0.5748762363,0.6338746435,-0.4782507196|H,0.345 6407609,0.3986524623,1.4669328232|H,1.1313261619,1.5725067033,0.441928 7618|H,-1.150949463,1.5309824827,-0.2609489073|H,-0.2338361833,0.72646 95284,-1.5048004921|C,1.6679430435,-0.4415138593,0.0032307723|C,2.9159 860461,-0.1741843484,-0.3188802423|H,1.3050181081,-1.4510995836,-0.059 6630468|H,3.5935828219,-0.9422003172,-0.6403714428|H,3.3142343054,0.82 31280788,-0.2741311768|C,-1.5111444256,-0.5539733723,-0.3804665586|C,- 1.5367949049,-1.4724515666,0.5625933995|H,-2.2383219436,-0.6083398437, -1.1727915006|H,-2.2626637745,-2.2630645992,0.5476610579|H,-0.84900696 57,-1.4824961043,1.385758213||Version=IA32W-G09RevB.01|State=1-A|HF=-2 31.6896158|RMSD=7.697e-009|RMSF=5.575e-006|Dipole=-0.1163346,0.1196896 ,-0.0511523|Quadrupole=-0.1643961,0.9799385,-0.8155424,0.575915,0.3713 316,-0.4241026|PG=C01 [X(C6H10)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 13:54:52 2011.