Entering Link 1 = C:\G09W\l1.exe PID= 2120. 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 29-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairIRCopt.chk -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------------- Chair IRC optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -1.2194 -1.19678 -0.3003 H(Iso=1) -1.51376 -2.12383 0.15613 H(Iso=1) -0.79432 -1.27364 -1.27965 C(Iso=12) -1.41168 -0.03112 0.2876 C(Iso=12) -0.77652 1.22714 -0.22123 H(Iso=1) -1.85277 0.00765 1.26809 H(Iso=1) -1.24842 2.11371 0.18395 H(Iso=1) -0.81544 1.28105 -1.30201 C(Iso=12) 1.21959 -1.19658 0.30031 H(Iso=1) 1.51416 -2.12357 -0.1561 H(Iso=1) 0.79444 -1.27353 1.27962 C(Iso=12) 1.41172 -0.03088 -0.28756 C(Iso=12) 0.7763 1.22729 0.22118 H(Iso=1) 1.85292 0.00795 -1.268 H(Iso=1) 1.24804 2.11392 -0.18406 H(Iso=1) 0.81521 1.28129 1.30196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 estimate D2E/DX2 ! ! R2 R(1,3) 1.0704 estimate D2E/DX2 ! ! R3 R(1,4) 1.3196 estimate D2E/DX2 ! ! R4 R(4,5) 1.4985 estimate D2E/DX2 ! ! R5 R(4,6) 1.0758 estimate D2E/DX2 ! ! R6 R(5,7) 1.083 estimate D2E/DX2 ! ! R7 R(5,8) 1.0828 estimate D2E/DX2 ! ! R8 R(5,13) 1.6146 estimate D2E/DX2 ! ! R9 R(9,10) 1.0744 estimate D2E/DX2 ! ! R10 R(9,11) 1.0704 estimate D2E/DX2 ! ! R11 R(9,12) 1.3196 estimate D2E/DX2 ! ! R12 R(12,13) 1.4985 estimate D2E/DX2 ! ! R13 R(12,14) 1.0758 estimate D2E/DX2 ! ! R14 R(13,15) 1.083 estimate D2E/DX2 ! ! R15 R(13,16) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.8189 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2083 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9316 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.9162 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8407 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.9359 estimate D2E/DX2 ! ! A7 A(4,5,7) 112.0647 estimate D2E/DX2 ! ! A8 A(4,5,8) 111.4375 estimate D2E/DX2 ! ! A9 A(4,5,13) 108.3413 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.482 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.4494 estimate D2E/DX2 ! ! A12 A(8,5,13) 107.9417 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.8187 estimate D2E/DX2 ! ! A14 A(10,9,12) 122.2077 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.9325 estimate D2E/DX2 ! ! A16 A(9,12,13) 121.9181 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.8398 estimate D2E/DX2 ! ! A18 A(13,12,14) 116.9352 estimate D2E/DX2 ! ! A19 A(5,13,12) 108.3426 estimate D2E/DX2 ! ! A20 A(5,13,15) 108.4496 estimate D2E/DX2 ! ! A21 A(5,13,16) 107.9417 estimate D2E/DX2 ! ! A22 A(12,13,15) 112.0638 estimate D2E/DX2 ! ! A23 A(12,13,16) 111.4375 estimate D2E/DX2 ! ! A24 A(15,13,16) 108.4814 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 168.2215 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.6801 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.2094 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2492 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 163.6137 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 41.8351 estimate D2E/DX2 ! ! D7 D(1,4,5,13) -76.7738 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -29.4745 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -151.2531 estimate D2E/DX2 ! ! D10 D(6,4,5,13) 90.138 estimate D2E/DX2 ! ! D11 D(4,5,13,12) 55.6002 estimate D2E/DX2 ! ! D12 D(4,5,13,15) 177.457 estimate D2E/DX2 ! ! D13 D(4,5,13,16) -65.2025 estimate D2E/DX2 ! ! D14 D(7,5,13,12) 177.4572 estimate D2E/DX2 ! ! D15 D(7,5,13,15) -60.686 estimate D2E/DX2 ! ! D16 D(7,5,13,16) 56.6545 estimate D2E/DX2 ! ! D17 D(8,5,13,12) -65.2017 estimate D2E/DX2 ! ! D18 D(8,5,13,15) 56.6551 estimate D2E/DX2 ! ! D19 D(8,5,13,16) 173.9956 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 168.2217 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 1.6796 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -14.2108 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 179.2471 estimate D2E/DX2 ! ! D24 D(9,12,13,5) -76.7672 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 163.6198 estimate D2E/DX2 ! ! D26 D(9,12,13,16) 41.8425 estimate D2E/DX2 ! ! D27 D(14,12,13,5) 90.1453 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -29.4677 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -151.245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219404 -1.196781 -0.300296 2 1 0 -1.513765 -2.123832 0.156131 3 1 0 -0.794322 -1.273636 -1.279645 4 6 0 -1.411683 -0.031115 0.287600 5 6 0 -0.776524 1.227141 -0.221232 6 1 0 -1.852775 0.007646 1.268090 7 1 0 -1.248420 2.113714 0.183946 8 1 0 -0.815445 1.281049 -1.302014 9 6 0 1.219585 -1.196583 0.300314 10 1 0 1.514165 -2.123573 -0.156095 11 1 0 0.794439 -1.273530 1.279624 12 6 0 1.411718 -0.030879 -0.287560 13 6 0 0.776304 1.227293 0.221179 14 1 0 1.852915 0.007947 -1.268000 15 1 0 1.248045 2.113921 -0.184060 16 1 0 0.815214 1.281294 1.301961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.070386 1.817108 0.000000 4 C 1.319610 2.099325 2.093144 0.000000 5 C 2.465317 3.451803 2.715592 1.498514 0.000000 6 H 2.076449 2.427875 3.041868 1.075837 2.205349 7 H 3.345849 4.245936 3.717855 2.153529 1.082990 8 H 2.703010 3.769224 2.554870 2.145728 1.082825 9 C 2.511852 2.889945 2.560865 2.877855 3.182907 10 H 2.890006 3.043985 2.704417 3.624339 4.059407 11 H 2.560782 2.704267 3.012312 2.719317 3.312681 12 C 2.877898 3.624329 2.719429 2.881389 2.524959 13 C 3.182911 4.059394 3.312701 2.524933 1.614622 14 H 3.439036 4.231686 2.941166 3.616492 3.081575 15 H 4.130685 5.069701 4.104523 3.449318 2.210575 16 H 3.584377 4.281583 3.972778 2.776764 2.203788 6 7 8 9 10 6 H 0.000000 7 H 2.444613 0.000000 8 H 3.050089 1.757520 0.000000 9 C 3.438918 4.130696 3.584335 0.000000 10 H 4.231629 5.069724 4.281549 1.074429 0.000000 11 H 2.940967 4.104534 3.972714 1.070383 1.817105 12 C 3.616413 3.449337 2.776783 1.319612 2.099321 13 C 3.081496 2.210573 2.203785 2.465347 3.451823 14 H 4.490422 4.020034 2.956702 2.076441 2.427852 15 H 4.019977 2.523443 2.490278 3.345872 4.245935 16 H 2.956601 2.490274 3.072415 2.703088 3.769295 11 12 13 14 15 11 H 0.000000 12 C 2.093151 0.000000 13 C 2.715650 1.498520 0.000000 14 H 3.041865 1.075837 2.205346 0.000000 15 H 3.717923 2.153524 1.082990 2.444569 0.000000 16 H 2.555006 2.145738 1.082830 3.050071 1.757518 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 -1.220133 -1.196773 -0.297829 2 1 0 -1.513656 -2.123802 0.159182 3 1 0 -0.797055 -1.273655 -1.278044 4 6 0 -1.411098 -0.031098 0.290476 5 6 0 -0.776852 1.227103 -0.219630 6 1 0 -1.850187 0.007692 1.271863 7 1 0 -1.247832 2.113716 0.186523 8 1 0 -0.817968 1.281032 -1.300329 9 6 0 1.220075 -1.196828 0.297810 10 1 0 1.513631 -2.123840 -0.159212 11 1 0 0.796917 -1.273748 1.277984 12 6 0 1.411126 -0.031133 -0.290435 13 6 0 0.776874 1.227094 0.219617 14 1 0 1.850328 0.007664 -1.271771 15 1 0 1.247877 2.113681 -0.186568 16 1 0 0.817992 1.281073 1.300319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700902 3.8672735 2.4005917 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 230.8032468316 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) = -231.665583847 A.U. after 11 cycles Convg = 0.8002D-08 -V/T = 2.0013 ********************************************************************** 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 -- -11.16769 -11.16762 -11.15709 -11.15700 -11.15456 Alpha occ. eigenvalues -- -11.15376 -1.10295 -1.03382 -0.97321 -0.86262 Alpha occ. eigenvalues -- -0.76051 -0.74725 -0.65515 -0.63304 -0.60224 Alpha occ. eigenvalues -- -0.57507 -0.54469 -0.52024 -0.51155 -0.47102 Alpha occ. eigenvalues -- -0.46532 -0.37301 -0.31640 Alpha virt. eigenvalues -- 0.17114 0.20811 0.28822 0.29004 0.31575 Alpha virt. eigenvalues -- 0.32419 0.33416 0.36482 0.37101 0.37593 Alpha virt. eigenvalues -- 0.38339 0.39774 0.43266 0.50499 0.53048 Alpha virt. eigenvalues -- 0.58289 0.58813 0.87011 0.88176 0.91896 Alpha virt. eigenvalues -- 0.95888 1.01248 1.01710 1.03426 1.04747 Alpha virt. eigenvalues -- 1.06457 1.08090 1.11871 1.13830 1.18990 Alpha virt. eigenvalues -- 1.21089 1.27254 1.29488 1.33499 1.34172 Alpha virt. eigenvalues -- 1.35241 1.38078 1.40417 1.40965 1.45061 Alpha virt. eigenvalues -- 1.46588 1.48381 1.60916 1.63222 1.68587 Alpha virt. eigenvalues -- 1.75250 1.97111 1.99191 2.22007 2.37098 Alpha virt. eigenvalues -- 2.62757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268357 0.392713 0.403742 0.539441 -0.098617 -0.043721 2 H 0.392713 0.471227 -0.023044 -0.049752 0.002797 -0.002246 3 H 0.403742 -0.023044 0.461405 -0.053875 -0.001622 0.002293 4 C 0.539441 -0.049752 -0.053875 5.321924 0.296328 0.404779 5 C -0.098617 0.002797 -0.001622 0.296328 5.438709 -0.037483 6 H -0.043721 -0.002246 0.002293 0.404779 -0.037483 0.461917 7 H 0.003111 -0.000054 0.000008 -0.040305 0.386964 -0.002145 8 H 0.000629 0.000002 0.001781 -0.047257 0.390254 0.002052 9 C -0.046312 0.001279 -0.004178 -0.022486 -0.003824 -0.000025 10 H 0.001279 -0.000061 0.000032 0.000388 -0.000040 -0.000003 11 H -0.004180 0.000032 0.000372 -0.003015 0.000139 0.000249 12 C -0.022481 0.000388 -0.003013 -0.022926 -0.094020 0.000104 13 C -0.003825 -0.000040 0.000139 -0.094027 0.245529 0.001233 14 H -0.000025 -0.000003 0.000249 0.000104 0.001233 0.000003 15 H 0.000021 0.000001 -0.000011 0.003407 -0.035924 -0.000041 16 H 0.000325 0.000000 0.000024 -0.001836 -0.040200 0.000561 7 8 9 10 11 12 1 C 0.003111 0.000629 -0.046312 0.001279 -0.004180 -0.022481 2 H -0.000054 0.000002 0.001279 -0.000061 0.000032 0.000388 3 H 0.000008 0.001781 -0.004178 0.000032 0.000372 -0.003013 4 C -0.040305 -0.047257 -0.022486 0.000388 -0.003015 -0.022926 5 C 0.386964 0.390254 -0.003824 -0.000040 0.000139 -0.094020 6 H -0.002145 0.002052 -0.000025 -0.000003 0.000249 0.000104 7 H 0.493896 -0.023473 0.000021 0.000001 -0.000011 0.003407 8 H -0.023473 0.495999 0.000325 0.000000 0.000024 -0.001836 9 C 0.000021 0.000325 5.268355 0.392713 0.403742 0.539442 10 H 0.000001 0.000000 0.392713 0.471228 -0.023044 -0.049752 11 H -0.000011 0.000024 0.403742 -0.023044 0.461405 -0.053874 12 C 0.003407 -0.001836 0.539442 -0.049752 -0.053874 5.321906 13 C -0.035925 -0.040199 -0.098608 0.002797 -0.001621 0.296324 14 H -0.000041 0.000561 -0.043723 -0.002247 0.002293 0.404780 15 H -0.000620 -0.001432 0.003111 -0.000054 0.000008 -0.040305 16 H -0.001432 0.002520 0.000629 0.000002 0.001781 -0.047256 13 14 15 16 1 C -0.003825 -0.000025 0.000021 0.000325 2 H -0.000040 -0.000003 0.000001 0.000000 3 H 0.000139 0.000249 -0.000011 0.000024 4 C -0.094027 0.000104 0.003407 -0.001836 5 C 0.245529 0.001233 -0.035924 -0.040200 6 H 0.001233 0.000003 -0.000041 0.000561 7 H -0.035925 -0.000041 -0.000620 -0.001432 8 H -0.040199 0.000561 -0.001432 0.002520 9 C -0.098608 -0.043723 0.003111 0.000629 10 H 0.002797 -0.002247 -0.000054 0.000002 11 H -0.001621 0.002293 0.000008 0.001781 12 C 0.296324 0.404780 -0.040305 -0.047256 13 C 5.438716 -0.037484 0.386964 0.390252 14 H -0.037484 0.461920 -0.002145 0.002052 15 H 0.386964 -0.002145 0.493897 -0.023474 16 H 0.390252 0.002052 -0.023474 0.496004 Mulliken atomic charges: 1 1 C -0.390458 2 H 0.206760 3 H 0.215697 4 C -0.230891 5 C -0.450225 6 H 0.212472 7 H 0.216597 8 H 0.220049 9 C -0.390461 10 H 0.206760 11 H 0.215699 12 C -0.230889 13 C -0.450226 14 H 0.212472 15 H 0.216596 16 H 0.220048 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031999 4 C -0.018419 5 C -0.013579 9 C 0.031998 12 C -0.018417 13 C -0.013582 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 582.0199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0310 Z= 0.0000 Tot= 0.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7301 YY= -36.2548 ZZ= -37.2981 XY= 0.0001 XZ= -2.4104 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6358 YY= 2.8395 ZZ= 1.7962 XY= 0.0001 XZ= -2.4104 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -3.6023 ZZZ= 0.0001 XYY= -0.0001 XXY= 1.4923 XXZ= -0.0006 XZZ= -0.0004 YZZ= -0.2681 YYZ= 0.0000 XYZ= 0.5304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.7704 YYYY= -313.9801 ZZZZ= -87.8425 XXXY= 0.0004 XXXZ= -15.4634 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -4.0161 ZZZY= 0.0001 XXYY= -114.0357 XXZZ= -76.5049 YYZZ= -69.9702 XXYZ= 0.0003 YYXZ= -4.0605 ZZXY= 0.0003 N-N= 2.308032468316D+02 E-N=-1.000089967322D+03 KE= 2.313638804808D+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 -0.022366664 0.000468701 -0.003722133 2 1 -0.003290077 0.000479277 -0.000819790 3 1 -0.000939451 -0.000408685 0.000050022 4 6 -0.001259242 0.000326123 0.000807645 5 6 0.007559561 -0.001127067 0.001326829 6 1 -0.000569844 0.000451411 -0.000241142 7 1 0.000311568 0.000016179 -0.000097285 8 1 0.000374087 -0.000208398 -0.000102070 9 6 0.022368330 0.000474817 0.003722464 10 1 0.003289604 0.000480024 0.000820241 11 1 0.000939468 -0.000408025 -0.000048602 12 6 0.001255588 0.000326345 -0.000812256 13 6 -0.007555324 -0.001129251 -0.001320444 14 1 0.000568988 0.000451322 0.000240186 15 1 -0.000311521 0.000016105 0.000097369 16 1 -0.000375072 -0.000208878 0.000098967 ------------------------------------------------------------------- Cartesian Forces: Max 0.022368330 RMS 0.004960386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084283533 RMS 0.019280208 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 0.00786 0.00786 0.01847 0.01847 Eigenvalues --- 0.03152 0.03152 0.03157 0.03157 0.04597 Eigenvalues --- 0.04597 0.05640 0.05640 0.08557 0.08557 Eigenvalues --- 0.12332 0.12332 0.15736 0.15736 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21918 0.21918 Eigenvalues --- 0.22063 0.22063 0.22812 0.32533 0.32534 Eigenvalues --- 0.35635 0.35636 0.35655 0.35655 0.36502 Eigenvalues --- 0.36502 0.36676 0.36676 0.37181 0.37182 Eigenvalues --- 0.62028 0.62029 RFO step: Lambda=-9.58894031D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.34840643 RMS(Int)= 0.01501144 Iteration 2 RMS(Cart)= 0.03644443 RMS(Int)= 0.00141838 Iteration 3 RMS(Cart)= 0.00073328 RMS(Int)= 0.00140201 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00140201 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00014 0.00000 0.00019 0.00019 2.03056 R2 2.02274 -0.00039 0.00000 -0.00052 -0.00052 2.02222 R3 2.49370 -0.00235 0.00000 -0.00205 -0.00205 2.49165 R4 2.83178 0.00961 0.00000 0.01423 0.01423 2.84601 R5 2.03304 0.00003 0.00000 0.00004 0.00004 2.03308 R6 2.04655 -0.00016 0.00000 -0.00022 -0.00022 2.04633 R7 2.04624 0.00008 0.00000 0.00011 0.00011 2.04635 R8 3.05119 0.02017 0.00000 0.03883 0.03883 3.09002 R9 2.03038 0.00014 0.00000 0.00019 0.00019 2.03056 R10 2.02273 -0.00039 0.00000 -0.00052 -0.00052 2.02221 R11 2.49371 -0.00235 0.00000 -0.00205 -0.00205 2.49166 R12 2.83179 0.00961 0.00000 0.01423 0.01423 2.84602 R13 2.03304 0.00003 0.00000 0.00004 0.00004 2.03308 R14 2.04655 -0.00016 0.00000 -0.00022 -0.00022 2.04633 R15 2.04625 0.00007 0.00000 0.00010 0.00010 2.04635 A1 2.02142 0.00013 0.00000 0.00021 0.00016 2.02159 A2 2.13294 -0.00134 0.00000 -0.00337 -0.00341 2.12952 A3 2.12811 0.00110 0.00000 0.00257 0.00253 2.13064 A4 2.12784 0.02401 0.00000 0.04918 0.04847 2.17630 A5 2.09161 -0.00920 0.00000 -0.01380 -0.01451 2.07711 A6 2.04092 -0.01207 0.00000 -0.02178 -0.02251 2.01840 A7 1.95590 -0.02642 0.00000 -0.06088 -0.05800 1.89790 A8 1.94495 -0.02056 0.00000 -0.02631 -0.03075 1.91420 A9 1.89091 0.08428 0.00000 0.17299 0.17277 2.06369 A10 1.89337 0.01141 0.00000 0.00239 -0.00019 1.89318 A11 1.89280 -0.03392 0.00000 -0.07808 -0.07569 1.81711 A12 1.88394 -0.01535 0.00000 -0.01059 -0.01368 1.87025 A13 2.02142 0.00013 0.00000 0.00021 0.00017 2.02158 A14 2.13293 -0.00134 0.00000 -0.00337 -0.00341 2.12951 A15 2.12812 0.00110 0.00000 0.00257 0.00253 2.13065 A16 2.12787 0.02401 0.00000 0.04918 0.04846 2.17634 A17 2.09160 -0.00920 0.00000 -0.01379 -0.01451 2.07709 A18 2.04090 -0.01207 0.00000 -0.02178 -0.02251 2.01839 A19 1.89093 0.08428 0.00000 0.17298 0.17277 2.06370 A20 1.89280 -0.03392 0.00000 -0.07808 -0.07569 1.81711 A21 1.88394 -0.01534 0.00000 -0.01058 -0.01368 1.87025 A22 1.95588 -0.02642 0.00000 -0.06088 -0.05800 1.89788 A23 1.94495 -0.02056 0.00000 -0.02630 -0.03075 1.91420 A24 1.89336 0.01141 0.00000 0.00239 -0.00019 1.89317 D1 2.93602 0.00899 0.00000 0.04703 0.04711 2.98313 D2 0.02932 -0.00324 0.00000 -0.01889 -0.01898 0.01034 D3 -0.24800 0.00541 0.00000 0.02952 0.02960 -0.21840 D4 3.12849 -0.00682 0.00000 -0.03640 -0.03649 3.09200 D5 2.85560 -0.01967 0.00000 -0.09541 -0.09438 2.76122 D6 0.73016 -0.00078 0.00000 -0.03615 -0.03655 0.69361 D7 -1.33996 -0.02273 0.00000 -0.11625 -0.11681 -1.45677 D8 -0.51443 -0.00759 0.00000 -0.03064 -0.02966 -0.54408 D9 -2.63987 0.01129 0.00000 0.02862 0.02817 -2.61170 D10 1.57321 -0.01065 0.00000 -0.05148 -0.05209 1.52111 D11 0.97041 0.01338 0.00000 0.06669 0.06989 1.04030 D12 3.09721 0.01156 0.00000 0.04983 0.05035 -3.13563 D13 -1.13800 -0.00149 0.00000 0.00498 0.00607 -1.13193 D14 3.09721 0.01156 0.00000 0.04984 0.05035 -3.13562 D15 -1.05917 0.00974 0.00000 0.03298 0.03080 -1.02837 D16 0.98881 -0.00331 0.00000 -0.01187 -0.01347 0.97533 D17 -1.13798 -0.00149 0.00000 0.00498 0.00608 -1.13191 D18 0.98882 -0.00331 0.00000 -0.01187 -0.01347 0.97534 D19 3.03680 -0.01636 0.00000 -0.05672 -0.05775 2.97905 D20 2.93602 0.00899 0.00000 0.04703 0.04711 2.98313 D21 0.02931 -0.00324 0.00000 -0.01889 -0.01898 0.01033 D22 -0.24802 0.00541 0.00000 0.02951 0.02960 -0.21842 D23 3.12845 -0.00682 0.00000 -0.03641 -0.03649 3.09196 D24 -1.33984 -0.02273 0.00000 -0.11626 -0.11682 -1.45666 D25 2.85571 -0.01967 0.00000 -0.09542 -0.09438 2.76132 D26 0.73029 -0.00078 0.00000 -0.03616 -0.03656 0.69373 D27 1.57333 -0.01066 0.00000 -0.05149 -0.05210 1.52123 D28 -0.51431 -0.00759 0.00000 -0.03064 -0.02966 -0.54397 D29 -2.63972 0.01129 0.00000 0.02861 0.02816 -2.61156 Item Value Threshold Converged? Maximum Force 0.084284 0.000450 NO RMS Force 0.019280 0.000300 NO Maximum Displacement 1.388584 0.001800 NO RMS Displacement 0.370602 0.001200 NO Predicted change in Energy=-4.926628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737754 -1.170703 -0.378247 2 1 0 -2.248572 -2.010961 0.054929 3 1 0 -1.353411 -1.317425 -1.366120 4 6 0 -1.648465 -0.011006 0.242753 5 6 0 -0.790060 1.140359 -0.210753 6 1 0 -2.092478 0.094688 1.216998 7 1 0 -1.178380 2.054735 0.220222 8 1 0 -0.832919 1.224311 -1.289524 9 6 0 1.737930 -1.170421 0.378267 10 1 0 2.248933 -2.010576 -0.054893 11 1 0 1.353561 -1.317233 1.366113 12 6 0 1.648489 -0.010727 -0.242720 13 6 0 0.789862 1.140510 0.210704 14 1 0 2.092576 0.095049 -1.216922 15 1 0 1.178026 2.054923 -0.220334 16 1 0 0.832708 1.224554 1.289472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074528 0.000000 3 H 1.070111 1.817054 0.000000 4 C 1.318527 2.096480 2.093384 0.000000 5 C 2.503435 3.482622 2.773614 1.506043 0.000000 6 H 2.066846 2.410089 3.035256 1.075859 2.197314 7 H 3.327839 4.207436 3.730761 2.118672 1.082874 8 H 2.717581 3.778705 2.595612 2.130491 1.082882 9 C 3.557062 4.086961 3.552588 3.581938 3.475253 10 H 4.087006 4.498846 3.895723 4.390511 4.380429 11 H 3.552533 3.895616 3.846140 3.461260 3.622343 12 C 3.581977 4.390515 3.461343 3.332505 2.696765 13 C 3.475257 4.380424 3.622352 2.696748 1.635170 14 H 4.120307 4.989835 3.727220 4.017124 3.227173 15 H 4.351020 5.324355 4.369637 3.531509 2.170226 16 H 3.889193 4.635401 4.277025 2.962844 2.211592 6 7 8 9 10 6 H 0.000000 7 H 2.381369 0.000000 8 H 3.024101 1.757350 0.000000 9 C 4.120194 4.351031 3.889156 0.000000 10 H 4.989759 5.324370 4.635366 1.074528 0.000000 11 H 3.727055 4.369663 4.276979 1.070109 1.817051 12 C 4.017054 3.531521 2.962855 1.318528 2.096475 13 C 3.227112 2.170224 2.211589 2.503460 3.482639 14 H 4.841348 4.074912 3.136723 2.066837 2.410065 15 H 4.074879 2.397236 2.424249 3.327861 4.207433 16 H 3.136648 2.424246 3.070103 2.717652 3.778767 11 12 13 14 15 11 H 0.000000 12 C 2.093390 0.000000 13 C 2.773666 1.506048 0.000000 14 H 3.035251 1.075859 2.197310 0.000000 15 H 3.730825 2.118666 1.082874 2.381322 0.000000 16 H 2.595736 2.130500 1.082884 3.024081 1.757347 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 -1.756340 -1.161854 -0.280173 2 1 0 -2.242124 -2.002076 0.180969 3 1 0 -1.428038 -1.308591 -1.288054 4 6 0 -1.632251 -0.002175 0.334855 5 6 0 -0.800541 1.149123 -0.166080 6 1 0 -2.020897 0.103539 1.332477 7 1 0 -1.163991 2.063525 0.286014 8 1 0 -0.903848 1.233099 -1.240747 9 6 0 1.756312 -1.161885 0.280154 10 1 0 2.242136 -2.002076 -0.181004 11 1 0 1.427957 -1.308681 1.288006 12 6 0 1.632274 -0.002172 -0.334822 13 6 0 0.800538 1.149131 0.166075 14 1 0 2.021015 0.103583 -1.332403 15 1 0 1.163988 2.063518 -0.286050 16 1 0 0.903845 1.233152 1.240740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9171623 2.5823885 1.8892303 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 218.9114151569 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) = -231.679022545 A.U. after 13 cycles Convg = 0.2467D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008620704 0.003342476 -0.001974673 2 1 -0.002779676 0.002039285 -0.000865703 3 1 0.006343306 -0.001378772 -0.000655012 4 6 0.020332369 -0.010012114 0.012077122 5 6 0.016196371 0.002222792 -0.006271718 6 1 -0.000236150 0.000031572 0.000555619 7 1 -0.000083816 0.002594754 -0.003209128 8 1 0.000643199 0.001161825 -0.001081426 9 6 0.008621491 0.003346291 0.001975380 10 1 0.002778967 0.002039802 0.000866241 11 1 -0.006345443 -0.001379883 0.000655593 12 6 -0.020329994 -0.010015287 -0.012080128 13 6 -0.016193934 0.002219863 0.006275385 14 1 0.000235120 0.000031359 -0.000556432 15 1 0.000082887 0.002595004 0.003209034 16 1 -0.000643992 0.001161035 0.001079845 ------------------------------------------------------------------- Cartesian Forces: Max 0.020332369 RMS 0.006864949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030353378 RMS 0.006105488 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= -1.34D-02 DEPred=-4.93D-02 R= 2.73D-01 Trust test= 2.73D-01 RLast= 4.11D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00786 0.00864 0.01807 0.01899 Eigenvalues --- 0.03132 0.03152 0.03162 0.03168 0.03624 Eigenvalues --- 0.04023 0.05462 0.05704 0.10067 0.10084 Eigenvalues --- 0.13352 0.13377 0.15876 0.15878 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.21855 0.22034 Eigenvalues --- 0.22141 0.22323 0.32450 0.32533 0.35630 Eigenvalues --- 0.35635 0.35650 0.35655 0.36500 0.36502 Eigenvalues --- 0.36674 0.36676 0.37134 0.37182 0.57549 Eigenvalues --- 0.62025 0.62028 RFO step: Lambda=-4.26764675D-03 EMin= 2.31176994D-03 Quartic linear search produced a step of -0.35764. Iteration 1 RMS(Cart)= 0.13421947 RMS(Int)= 0.00427864 Iteration 2 RMS(Cart)= 0.00610532 RMS(Int)= 0.00040085 Iteration 3 RMS(Cart)= 0.00002681 RMS(Int)= 0.00040038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 -0.00062 -0.00007 -0.00096 -0.00103 2.02954 R2 2.02222 0.00307 0.00019 0.00492 0.00510 2.02732 R3 2.49165 -0.00153 0.00073 -0.00297 -0.00224 2.48942 R4 2.84601 -0.00125 -0.00509 0.00648 0.00139 2.84740 R5 2.03308 0.00060 -0.00001 0.00108 0.00106 2.03414 R6 2.04633 0.00094 0.00008 0.00154 0.00162 2.04796 R7 2.04635 0.00114 -0.00004 0.00210 0.00206 2.04841 R8 3.09002 -0.03035 -0.01389 -0.06142 -0.07531 3.01472 R9 2.03056 -0.00062 -0.00007 -0.00096 -0.00103 2.02954 R10 2.02221 0.00307 0.00019 0.00492 0.00511 2.02732 R11 2.49166 -0.00153 0.00073 -0.00297 -0.00224 2.48942 R12 2.84602 -0.00125 -0.00509 0.00647 0.00139 2.84741 R13 2.03308 0.00060 -0.00001 0.00108 0.00106 2.03414 R14 2.04633 0.00094 0.00008 0.00154 0.00162 2.04796 R15 2.04635 0.00114 -0.00004 0.00210 0.00206 2.04842 A1 2.02159 0.00115 -0.00006 0.00524 0.00491 2.02650 A2 2.12952 -0.00093 0.00122 -0.00475 -0.00379 2.12573 A3 2.13064 -0.00014 -0.00091 0.00141 0.00024 2.13088 A4 2.17630 -0.00053 -0.01733 0.02648 0.00925 2.18555 A5 2.07711 0.00018 0.00519 -0.00874 -0.00345 2.07365 A6 2.01840 0.00088 0.00805 -0.00990 -0.00175 2.01665 A7 1.89790 0.00688 0.02074 0.00079 0.02060 1.91850 A8 1.91420 0.00736 0.01100 -0.01224 -0.00015 1.91405 A9 2.06369 -0.02186 -0.06179 0.02995 -0.03195 2.03174 A10 1.89318 -0.00381 0.00007 0.01165 0.01259 1.90576 A11 1.81711 0.00590 0.02707 -0.01809 0.00837 1.82548 A12 1.87025 0.00609 0.00489 -0.01236 -0.00669 1.86356 A13 2.02158 0.00115 -0.00006 0.00524 0.00492 2.02650 A14 2.12951 -0.00093 0.00122 -0.00474 -0.00379 2.12572 A15 2.13065 -0.00014 -0.00091 0.00141 0.00024 2.13089 A16 2.17634 -0.00053 -0.01733 0.02646 0.00923 2.18557 A17 2.07709 0.00018 0.00519 -0.00873 -0.00345 2.07365 A18 2.01839 0.00088 0.00805 -0.00990 -0.00174 2.01665 A19 2.06370 -0.02187 -0.06179 0.02994 -0.03196 2.03175 A20 1.81711 0.00590 0.02707 -0.01809 0.00837 1.82548 A21 1.87025 0.00609 0.00489 -0.01236 -0.00669 1.86356 A22 1.89788 0.00688 0.02074 0.00080 0.02060 1.91849 A23 1.91420 0.00736 0.01100 -0.01224 -0.00015 1.91405 A24 1.89317 -0.00381 0.00007 0.01165 0.01259 1.90576 D1 2.98313 0.00490 -0.01685 0.07672 0.05983 3.04297 D2 0.01034 0.00092 0.00679 0.02009 0.02691 0.03725 D3 -0.21840 0.00686 -0.01059 0.11676 0.10614 -0.11226 D4 3.09200 0.00288 0.01305 0.06013 0.07321 -3.11797 D5 2.76122 -0.00079 0.03375 0.05590 0.08939 2.85061 D6 0.69361 -0.00451 0.01307 0.04844 0.06162 0.75523 D7 -1.45677 -0.00231 0.04178 0.05284 0.09471 -1.36206 D8 -0.54408 0.00301 0.01061 0.11078 0.12116 -0.42292 D9 -2.61170 -0.00071 -0.01007 0.10332 0.09339 -2.51830 D10 1.52111 0.00150 0.01863 0.10772 0.12649 1.64760 D11 1.04030 -0.00025 -0.02500 -0.03005 -0.05601 0.98429 D12 -3.13563 -0.00019 -0.01801 -0.02471 -0.04279 3.10476 D13 -1.13193 0.00076 -0.00217 -0.02502 -0.02760 -1.15952 D14 -3.13562 -0.00019 -0.01801 -0.02472 -0.04280 3.10476 D15 -1.02837 -0.00013 -0.01102 -0.01938 -0.02958 -1.05795 D16 0.97533 0.00082 0.00482 -0.01968 -0.01438 0.96095 D17 -1.13191 0.00076 -0.00217 -0.02503 -0.02761 -1.15952 D18 0.97534 0.00082 0.00482 -0.01969 -0.01439 0.96095 D19 2.97905 0.00177 0.02065 -0.01999 0.00081 2.97986 D20 2.98313 0.00490 -0.01685 0.07671 0.05983 3.04296 D21 0.01033 0.00092 0.00679 0.02009 0.02692 0.03725 D22 -0.21842 0.00686 -0.01059 0.11678 0.10616 -0.11227 D23 3.09196 0.00289 0.01305 0.06016 0.07325 -3.11798 D24 -1.45666 -0.00231 0.04178 0.05287 0.09474 -1.36192 D25 2.76132 -0.00079 0.03375 0.05592 0.08941 2.85074 D26 0.69373 -0.00451 0.01307 0.04845 0.06164 0.75537 D27 1.52123 0.00150 0.01863 0.10774 0.12651 1.64774 D28 -0.54397 0.00301 0.01061 0.11079 0.12118 -0.42279 D29 -2.61156 -0.00071 -0.01007 0.10332 0.09340 -2.51816 Item Value Threshold Converged? Maximum Force 0.030353 0.000450 NO RMS Force 0.006105 0.000300 NO Maximum Displacement 0.553437 0.001800 NO RMS Displacement 0.134591 0.001200 NO Predicted change in Energy=-3.661855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576638 -1.197162 -0.315240 2 1 0 -2.103119 -2.032722 0.106780 3 1 0 -1.060586 -1.381311 -1.237578 4 6 0 -1.578956 -0.012524 0.260973 5 6 0 -0.773734 1.176900 -0.194303 6 1 0 -2.095836 0.107821 1.197474 7 1 0 -1.167535 2.082310 0.252493 8 1 0 -0.825205 1.260693 -1.273807 9 6 0 1.576809 -1.196890 0.315257 10 1 0 2.103470 -2.032355 -0.106728 11 1 0 1.060694 -1.381142 1.237538 12 6 0 1.578998 -0.012242 -0.260937 13 6 0 0.773543 1.177058 0.194254 14 1 0 2.095962 0.108193 -1.197381 15 1 0 1.167181 2.082511 -0.252601 16 1 0 0.824997 1.260939 1.273753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073985 0.000000 3 H 1.072813 1.821678 0.000000 4 C 1.317344 2.092779 2.094741 0.000000 5 C 2.509074 3.487060 2.777615 1.506780 0.000000 6 H 2.064183 2.402414 3.036237 1.076421 2.197254 7 H 3.353301 4.222564 3.772058 2.134870 1.083732 8 H 2.743092 3.792845 2.652715 2.131847 1.083974 9 C 3.215860 3.779411 3.066131 3.371130 3.379287 10 H 3.779447 4.212004 3.422562 4.216062 4.311066 11 H 3.066022 3.422409 3.259759 3.129624 3.458160 12 C 3.371205 4.216105 3.129789 3.200791 2.637015 13 C 3.379328 4.311094 3.458240 2.637007 1.595319 14 H 3.996262 4.890464 3.490563 3.955552 3.222337 15 H 4.276531 5.268696 4.234523 3.492018 2.142587 16 H 3.786161 4.558936 4.104107 2.902830 2.172140 6 7 8 9 10 6 H 0.000000 7 H 2.377675 0.000000 8 H 3.008462 1.766872 0.000000 9 C 3.996110 4.276508 3.786094 0.000000 10 H 4.890344 5.268680 4.558879 1.073986 0.000000 11 H 3.490315 4.234480 4.103993 1.072812 1.821677 12 C 3.955475 3.492020 2.902837 1.317343 2.092775 13 C 3.222274 2.142582 2.172141 2.509084 3.487066 14 H 4.827680 4.080403 3.141228 2.064179 2.402400 15 H 4.080366 2.388727 2.384921 3.353316 4.222563 16 H 3.141140 2.384912 3.035330 2.743148 3.792889 11 12 13 14 15 11 H 0.000000 12 C 2.094744 0.000000 13 C 2.777640 1.506782 0.000000 14 H 3.036236 1.076421 2.197251 0.000000 15 H 3.772101 2.134866 1.083732 2.377641 0.000000 16 H 2.652821 2.131850 1.083975 3.008435 1.766869 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 -1.582440 -1.190150 -0.285463 2 1 0 -2.100961 -2.025658 0.146401 3 1 0 -1.083897 -1.374342 -1.217372 4 6 0 -1.573757 -0.005521 0.290708 5 6 0 -0.777132 1.183820 -0.179658 6 1 0 -2.072868 0.114868 1.236793 7 1 0 -1.162335 2.089268 0.274498 8 1 0 -0.848945 1.267636 -1.257999 9 6 0 1.582338 -1.190240 0.285445 10 1 0 2.100853 -2.025757 -0.146408 11 1 0 1.083690 -1.374449 1.217294 12 6 0 1.573792 -0.005584 -0.290671 13 6 0 0.777199 1.183800 0.179647 14 1 0 2.073015 0.114808 -1.236698 15 1 0 1.162439 2.089216 -0.274541 16 1 0 0.849013 1.267658 1.257985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7690867 2.9323157 2.0221084 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 222.3804957628 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) = -231.682215472 A.U. after 12 cycles Convg = 0.4240D-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 -0.004651267 0.001990604 -0.004323050 2 1 -0.001315829 0.000836275 -0.000373510 3 1 0.000827085 0.000012766 0.000410461 4 6 0.011326060 -0.003905713 0.012288428 5 6 0.010425523 -0.001911984 -0.009121043 6 1 -0.001605521 0.000423693 -0.000564508 7 1 -0.003034176 0.000418065 -0.004148033 8 1 -0.001903802 0.002137319 -0.000150010 9 6 0.004650718 0.001990553 0.004324156 10 1 0.001315704 0.000836443 0.000373987 11 1 -0.000827053 0.000012935 -0.000410673 12 6 -0.011324802 -0.003907292 -0.012291670 13 6 -0.010424352 -0.001913925 0.009122964 14 1 0.001605139 0.000423794 0.000564856 15 1 0.003033319 0.000418933 0.004147923 16 1 0.001903253 0.002137534 0.000149723 ------------------------------------------------------------------- Cartesian Forces: Max 0.012291670 RMS 0.004897731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008308078 RMS 0.002332725 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 2 3 DE= -3.19D-03 DEPred=-3.66D-06 R= 8.72D+02 SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2774D+00 Trust test= 8.72D+02 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00630 0.00786 0.01792 0.01942 Eigenvalues --- 0.03152 0.03153 0.03158 0.03635 0.03838 Eigenvalues --- 0.04110 0.05515 0.05723 0.09744 0.10337 Eigenvalues --- 0.13150 0.13226 0.15921 0.15921 0.15982 Eigenvalues --- 0.16000 0.16000 0.16001 0.22022 0.22101 Eigenvalues --- 0.22132 0.24093 0.30351 0.32533 0.33120 Eigenvalues --- 0.35635 0.35648 0.35655 0.35710 0.36499 Eigenvalues --- 0.36502 0.36676 0.36678 0.37182 0.37517 Eigenvalues --- 0.61998 0.62028 RFO step: Lambda=-7.67960689D-03 EMin= 2.30972011D-03 Quartic linear search produced a step of -0.04919. Iteration 1 RMS(Cart)= 0.07808864 RMS(Int)= 0.00318944 Iteration 2 RMS(Cart)= 0.01001207 RMS(Int)= 0.00083266 Iteration 3 RMS(Cart)= 0.00004740 RMS(Int)= 0.00083231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 -0.00015 0.00005 -0.00026 -0.00021 2.02933 R2 2.02732 0.00004 -0.00025 -0.00086 -0.00111 2.02621 R3 2.48942 -0.00069 0.00011 -0.00029 -0.00018 2.48924 R4 2.84740 0.00031 -0.00007 -0.00229 -0.00236 2.84504 R5 2.03414 0.00033 -0.00005 0.00072 0.00067 2.03481 R6 2.04796 -0.00026 -0.00008 -0.00107 -0.00115 2.04680 R7 2.04841 0.00041 -0.00010 0.00075 0.00064 2.04906 R8 3.01472 -0.00831 0.00370 -0.03079 -0.02708 2.98763 R9 2.02954 -0.00015 0.00005 -0.00026 -0.00021 2.02933 R10 2.02732 0.00004 -0.00025 -0.00086 -0.00111 2.02621 R11 2.48942 -0.00069 0.00011 -0.00029 -0.00018 2.48924 R12 2.84741 0.00031 -0.00007 -0.00229 -0.00236 2.84505 R13 2.03414 0.00033 -0.00005 0.00072 0.00067 2.03481 R14 2.04796 -0.00026 -0.00008 -0.00107 -0.00115 2.04680 R15 2.04842 0.00040 -0.00010 0.00075 0.00065 2.04906 A1 2.02650 0.00057 -0.00024 0.00265 0.00237 2.02887 A2 2.12573 -0.00065 0.00019 -0.00265 -0.00250 2.12323 A3 2.13088 0.00007 -0.00001 -0.00019 -0.00024 2.13064 A4 2.18555 -0.00032 -0.00045 -0.01000 -0.01311 2.17244 A5 2.07365 0.00028 0.00017 0.01234 0.00985 2.08351 A6 2.01665 0.00047 0.00009 0.01314 0.01057 2.02722 A7 1.91850 -0.00032 -0.00101 -0.01245 -0.01339 1.90511 A8 1.91405 0.00219 0.00001 0.03005 0.03077 1.94482 A9 2.03174 -0.00580 0.00157 -0.05318 -0.05141 1.98033 A10 1.90576 -0.00293 -0.00062 -0.03324 -0.03423 1.87153 A11 1.82548 0.00306 -0.00041 0.02571 0.02453 1.85000 A12 1.86356 0.00382 0.00033 0.04247 0.04304 1.90660 A13 2.02650 0.00057 -0.00024 0.00265 0.00237 2.02887 A14 2.12572 -0.00065 0.00019 -0.00265 -0.00250 2.12322 A15 2.13089 0.00007 -0.00001 -0.00020 -0.00025 2.13064 A16 2.18557 -0.00032 -0.00045 -0.01000 -0.01311 2.17245 A17 2.07365 0.00028 0.00017 0.01234 0.00985 2.08350 A18 2.01665 0.00047 0.00009 0.01315 0.01057 2.02722 A19 2.03175 -0.00580 0.00157 -0.05318 -0.05141 1.98034 A20 1.82548 0.00306 -0.00041 0.02570 0.02452 1.85000 A21 1.86356 0.00382 0.00033 0.04248 0.04304 1.90660 A22 1.91849 -0.00032 -0.00101 -0.01245 -0.01339 1.90510 A23 1.91405 0.00219 0.00001 0.03006 0.03077 1.94482 A24 1.90576 -0.00293 -0.00062 -0.03324 -0.03423 1.87153 D1 3.04297 0.00330 -0.00294 0.09568 0.09274 3.13571 D2 0.03725 -0.00075 -0.00132 -0.04840 -0.04973 -0.01248 D3 -0.11226 0.00278 -0.00522 0.07812 0.07290 -0.03936 D4 -3.11797 -0.00126 -0.00360 -0.06596 -0.06957 3.09564 D5 2.85061 -0.00431 -0.00440 -0.17847 -0.18322 2.66739 D6 0.75523 -0.00187 -0.00303 -0.14855 -0.15156 0.60367 D7 -1.36206 -0.00452 -0.00466 -0.19068 -0.19499 -1.55704 D8 -0.42292 -0.00039 -0.00596 -0.03855 -0.04488 -0.46780 D9 -2.51830 0.00205 -0.00459 -0.00863 -0.01322 -2.53153 D10 1.64760 -0.00060 -0.00622 -0.05076 -0.05665 1.59095 D11 0.98429 0.00317 0.00276 0.12143 0.12411 1.10841 D12 3.10476 0.00149 0.00211 0.09225 0.09406 -3.08436 D13 -1.15952 0.00125 0.00136 0.08490 0.08651 -1.07301 D14 3.10476 0.00149 0.00211 0.09225 0.09407 -3.08436 D15 -1.05795 -0.00018 0.00146 0.06308 0.06401 -0.99394 D16 0.96095 -0.00043 0.00071 0.05573 0.05647 1.01742 D17 -1.15952 0.00125 0.00136 0.08490 0.08652 -1.07299 D18 0.96095 -0.00043 0.00071 0.05573 0.05647 1.01742 D19 2.97986 -0.00068 -0.00004 0.04838 0.04892 3.02878 D20 3.04296 0.00330 -0.00294 0.09569 0.09275 3.13572 D21 0.03725 -0.00075 -0.00132 -0.04840 -0.04973 -0.01248 D22 -0.11227 0.00278 -0.00522 0.07812 0.07291 -0.03936 D23 -3.11798 -0.00126 -0.00360 -0.06597 -0.06958 3.09562 D24 -1.36192 -0.00452 -0.00466 -0.19071 -0.19502 -1.55694 D25 2.85074 -0.00431 -0.00440 -0.17849 -0.18324 2.66750 D26 0.75537 -0.00187 -0.00303 -0.14858 -0.15158 0.60378 D27 1.64774 -0.00060 -0.00622 -0.05078 -0.05667 1.59107 D28 -0.42279 -0.00039 -0.00596 -0.03856 -0.04489 -0.46768 D29 -2.51816 0.00205 -0.00459 -0.00864 -0.01323 -2.53140 Item Value Threshold Converged? Maximum Force 0.008308 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.259845 0.001800 NO RMS Displacement 0.083462 0.001200 NO Predicted change in Energy=-5.085189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648159 -1.179898 -0.332037 2 1 0 -2.217769 -1.990283 0.082719 3 1 0 -1.198069 -1.357629 -1.288853 4 6 0 -1.542084 -0.021831 0.286650 5 6 0 -0.755746 1.152549 -0.232124 6 1 0 -2.047154 0.123126 1.226509 7 1 0 -1.186924 2.067749 0.154721 8 1 0 -0.797205 1.210227 -1.314111 9 6 0 1.648332 -1.179620 0.332054 10 1 0 2.218115 -1.989904 -0.082664 11 1 0 1.198199 -1.357438 1.288832 12 6 0 1.542123 -0.021563 -0.286629 13 6 0 0.755557 1.152700 0.232078 14 1 0 2.047260 0.123482 -1.226438 15 1 0 1.186566 2.067956 -0.154822 16 1 0 0.797008 1.210454 1.314062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073873 0.000000 3 H 1.072225 1.822430 0.000000 4 C 1.317249 2.091158 2.094018 0.000000 5 C 2.499338 3.480522 2.759224 1.505531 0.000000 6 H 2.070298 2.409121 3.039840 1.076774 2.203419 7 H 3.316154 4.187535 3.717155 2.123650 1.083122 8 H 2.720531 3.769933 2.599079 2.152962 1.084315 9 C 3.362717 3.958040 3.280400 3.394303 3.396601 10 H 3.958076 4.438966 3.677632 4.260141 4.329110 11 H 3.280318 3.677504 3.519454 3.208951 3.525796 12 C 3.394363 4.260172 3.209077 3.137034 2.581029 13 C 3.396629 4.329125 3.525853 2.581019 1.580988 14 H 4.019312 4.936838 3.567876 3.897941 3.147138 15 H 4.314583 5.302380 4.325175 3.465204 2.148609 16 H 3.795031 4.566159 4.165399 2.836451 2.192051 6 7 8 9 10 6 H 0.000000 7 H 2.381235 0.000000 8 H 3.032970 1.744904 0.000000 9 C 4.019181 4.314572 3.794980 0.000000 10 H 4.936735 5.302375 4.566119 1.073873 0.000000 11 H 3.567670 4.325150 4.165314 1.072224 1.822428 12 C 3.897875 3.465214 2.836455 1.317249 2.091156 13 C 3.147079 2.148612 2.192049 2.499351 3.480531 14 H 4.772963 4.018422 3.046257 2.070294 2.409110 15 H 4.018381 2.393590 2.452549 3.316176 4.187544 16 H 3.046179 2.452552 3.073891 2.720579 3.769971 11 12 13 14 15 11 H 0.000000 12 C 2.094021 0.000000 13 C 2.759248 1.505534 0.000000 14 H 3.039838 1.076774 2.203418 0.000000 15 H 3.717202 2.123648 1.083122 2.381204 0.000000 16 H 2.599165 2.152969 1.084317 3.032949 1.744902 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 -1.658814 -1.169332 -0.274628 2 1 0 -2.213762 -1.979667 0.159643 3 1 0 -1.242233 -1.347091 -1.246496 4 6 0 -1.531207 -0.011285 0.340018 5 6 0 -0.763236 1.163025 -0.205728 6 1 0 -2.003327 0.133706 1.296848 7 1 0 -1.180632 2.078261 0.195866 8 1 0 -0.842230 1.220724 -1.285622 9 6 0 1.658746 -1.169394 0.274612 10 1 0 2.213705 -1.979727 -0.159648 11 1 0 1.242084 -1.347182 1.246440 12 6 0 1.531237 -0.011315 -0.339995 13 6 0 0.763273 1.163017 0.205723 14 1 0 2.003455 0.133695 -1.296773 15 1 0 1.180681 2.078236 -0.195895 16 1 0 0.842269 1.220749 1.285617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8519431 2.8521964 2.0198828 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 222.3641411326 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) = -231.686850364 A.U. after 12 cycles Convg = 0.4512D-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 -0.004881650 0.001687632 0.000087536 2 1 0.000343620 -0.000166837 0.000215677 3 1 0.001830813 -0.000362214 0.000156265 4 6 -0.001446229 -0.001822825 -0.001772889 5 6 0.007567109 0.002664895 0.003481125 6 1 0.002700521 -0.000634502 0.001036399 7 1 -0.002045425 0.001591083 -0.001183712 8 1 0.001389054 -0.002957353 0.000360282 9 6 0.004882006 0.001690073 -0.000087380 10 1 -0.000343829 -0.000166860 -0.000215727 11 1 -0.001831647 -0.000362556 -0.000155876 12 6 0.001446392 -0.001822593 0.001772687 13 6 -0.007566474 0.002663684 -0.003480134 14 1 -0.002700840 -0.000635168 -0.001037183 15 1 0.002045352 0.001591650 0.001183862 16 1 -0.001388773 -0.002958108 -0.000360932 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567109 RMS 0.002441964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005916257 RMS 0.001337959 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 2 3 4 DE= -4.63D-03 DEPred=-5.09D-03 R= 9.11D-01 SS= 1.41D+00 RLast= 5.65D-01 DXNew= 8.4853D-01 1.6962D+00 Trust test= 9.11D-01 RLast= 5.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00597 0.00786 0.01766 0.02370 Eigenvalues --- 0.03128 0.03152 0.03155 0.03382 0.03994 Eigenvalues --- 0.04800 0.05515 0.05894 0.09411 0.09822 Eigenvalues --- 0.12931 0.12988 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.21515 0.21990 Eigenvalues --- 0.22000 0.22146 0.30803 0.32533 0.34438 Eigenvalues --- 0.35635 0.35655 0.35659 0.36131 0.36502 Eigenvalues --- 0.36594 0.36676 0.36694 0.37182 0.37357 Eigenvalues --- 0.61992 0.62028 RFO step: Lambda=-3.21471648D-03 EMin= 2.20606617D-03 Quartic linear search produced a step of 0.23518. Iteration 1 RMS(Cart)= 0.09789221 RMS(Int)= 0.00372653 Iteration 2 RMS(Cart)= 0.00802550 RMS(Int)= 0.00024516 Iteration 3 RMS(Cart)= 0.00002784 RMS(Int)= 0.00024490 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 0.00003 -0.00005 0.00010 0.00005 2.02937 R2 2.02621 0.00069 -0.00026 0.00188 0.00162 2.02783 R3 2.48924 -0.00102 -0.00004 -0.00143 -0.00148 2.48776 R4 2.84504 0.00168 -0.00056 0.00367 0.00311 2.84815 R5 2.03481 -0.00045 0.00016 -0.00139 -0.00124 2.03357 R6 2.04680 0.00174 -0.00027 0.00530 0.00502 2.05183 R7 2.04906 -0.00057 0.00015 -0.00185 -0.00170 2.04736 R8 2.98763 -0.00592 -0.00637 -0.03038 -0.03675 2.95088 R9 2.02933 0.00003 -0.00005 0.00010 0.00005 2.02937 R10 2.02621 0.00069 -0.00026 0.00189 0.00162 2.02783 R11 2.48924 -0.00102 -0.00004 -0.00144 -0.00148 2.48776 R12 2.84505 0.00168 -0.00055 0.00366 0.00311 2.84816 R13 2.03481 -0.00045 0.00016 -0.00139 -0.00124 2.03357 R14 2.04680 0.00174 -0.00027 0.00530 0.00503 2.05183 R15 2.04906 -0.00057 0.00015 -0.00185 -0.00170 2.04736 A1 2.02887 0.00023 0.00056 0.00173 0.00186 2.03073 A2 2.12323 0.00024 -0.00059 0.00264 0.00162 2.12485 A3 2.13064 -0.00041 -0.00006 -0.00275 -0.00323 2.12741 A4 2.17244 0.00229 -0.00308 0.00477 0.00105 2.17349 A5 2.08351 -0.00073 0.00232 0.00016 0.00185 2.08535 A6 2.02722 -0.00156 0.00249 -0.00475 -0.00290 2.02432 A7 1.90511 -0.00130 -0.00315 0.00151 -0.00143 1.90368 A8 1.94482 -0.00091 0.00724 -0.00675 0.00057 1.94538 A9 1.98033 0.00232 -0.01209 -0.01127 -0.02330 1.95702 A10 1.87153 0.00060 -0.00805 0.00520 -0.00305 1.86848 A11 1.85000 0.00037 0.00577 0.02061 0.02619 1.87619 A12 1.90660 -0.00109 0.01012 -0.00696 0.00305 1.90965 A13 2.02887 0.00023 0.00056 0.00173 0.00186 2.03073 A14 2.12322 0.00024 -0.00059 0.00264 0.00163 2.12485 A15 2.13064 -0.00041 -0.00006 -0.00275 -0.00323 2.12741 A16 2.17245 0.00229 -0.00308 0.00476 0.00104 2.17350 A17 2.08350 -0.00073 0.00232 0.00017 0.00185 2.08535 A18 2.02722 -0.00156 0.00249 -0.00475 -0.00290 2.02432 A19 1.98034 0.00232 -0.01209 -0.01127 -0.02331 1.95703 A20 1.85000 0.00037 0.00577 0.02061 0.02619 1.87619 A21 1.90660 -0.00109 0.01012 -0.00696 0.00305 1.90965 A22 1.90510 -0.00130 -0.00315 0.00151 -0.00142 1.90368 A23 1.94482 -0.00091 0.00724 -0.00675 0.00056 1.94538 A24 1.87153 0.00060 -0.00805 0.00520 -0.00305 1.86848 D1 3.13571 -0.00051 0.02181 -0.03274 -0.01092 3.12479 D2 -0.01248 -0.00024 -0.01170 0.00067 -0.01102 -0.02350 D3 -0.03936 0.00133 0.01715 0.02755 0.04469 0.00533 D4 3.09564 0.00160 -0.01636 0.06096 0.04459 3.14023 D5 2.66739 -0.00160 -0.04309 -0.08695 -0.13016 2.53723 D6 0.60367 -0.00096 -0.03564 -0.09023 -0.12584 0.47783 D7 -1.55704 -0.00056 -0.04586 -0.06708 -0.11286 -1.66990 D8 -0.46780 -0.00186 -0.01055 -0.11940 -0.13008 -0.59788 D9 -2.53153 -0.00122 -0.00311 -0.12268 -0.12576 -2.65728 D10 1.59095 -0.00082 -0.01332 -0.09953 -0.11278 1.47818 D11 1.10841 0.00061 0.02919 0.12467 0.15398 1.26239 D12 -3.08436 0.00059 0.02212 0.13370 0.15573 -2.92863 D13 -1.07301 0.00096 0.02035 0.14714 0.16764 -0.90537 D14 -3.08436 0.00059 0.02212 0.13370 0.15573 -2.92863 D15 -0.99394 0.00057 0.01505 0.14273 0.15747 -0.83647 D16 1.01742 0.00094 0.01328 0.15617 0.16939 1.18680 D17 -1.07299 0.00096 0.02035 0.14713 0.16763 -0.90536 D18 1.01742 0.00094 0.01328 0.15616 0.16938 1.18680 D19 3.02878 0.00131 0.01151 0.16960 0.18129 -3.07311 D20 3.13572 -0.00051 0.02181 -0.03275 -0.01093 3.12479 D21 -0.01248 -0.00024 -0.01170 0.00068 -0.01102 -0.02350 D22 -0.03936 0.00133 0.01715 0.02755 0.04470 0.00534 D23 3.09562 0.00160 -0.01636 0.06098 0.04461 3.14024 D24 -1.55694 -0.00056 -0.04586 -0.06709 -0.11287 -1.66981 D25 2.66750 -0.00160 -0.04309 -0.08697 -0.13017 2.53733 D26 0.60378 -0.00096 -0.03565 -0.09025 -0.12586 0.47792 D27 1.59107 -0.00082 -0.01333 -0.09955 -0.11280 1.47827 D28 -0.46768 -0.00186 -0.01056 -0.11943 -0.13011 -0.59778 D29 -2.53140 -0.00122 -0.00311 -0.12271 -0.12579 -2.65719 Item Value Threshold Converged? Maximum Force 0.005916 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.301450 0.001800 NO RMS Displacement 0.100709 0.001200 NO Predicted change in Energy=-2.348809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734575 -1.160226 -0.306126 2 1 0 -2.320546 -1.938848 0.145142 3 1 0 -1.288376 -1.388921 -1.254870 4 6 0 -1.554330 0.002110 0.285120 5 6 0 -0.728859 1.129322 -0.280190 6 1 0 -2.021423 0.190662 1.236071 7 1 0 -1.184584 2.075572 -0.004789 8 1 0 -0.698562 1.094317 -1.362616 9 6 0 1.734748 -1.159927 0.306146 10 1 0 2.320870 -1.938456 -0.145088 11 1 0 1.288520 -1.388698 1.254857 12 6 0 1.554365 0.002384 -0.285108 13 6 0 0.728682 1.129470 0.280147 14 1 0 2.021495 0.191009 -1.236025 15 1 0 1.184232 2.075791 0.004699 16 1 0 0.698392 1.094516 1.362576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073898 0.000000 3 H 1.073084 1.824233 0.000000 4 C 1.316467 2.091411 2.092192 0.000000 5 C 2.500833 3.482534 2.757645 1.507177 0.000000 6 H 2.070158 2.411310 3.039281 1.076120 2.202464 7 H 3.296010 4.174741 3.684588 2.126030 1.085781 8 H 2.696750 3.755564 2.554596 2.154133 1.083416 9 C 3.522936 4.132560 3.410057 3.488382 3.413768 10 H 4.132578 4.650481 3.815791 4.355232 4.327858 11 H 3.409981 3.815690 3.597099 3.310066 3.573039 12 C 3.488442 4.355276 3.310187 3.160561 2.546198 13 C 3.413804 4.327885 3.573106 2.546195 1.561538 14 H 4.098611 5.029636 3.667667 3.890514 3.059167 15 H 4.368965 5.331090 4.438978 3.446522 2.153342 16 H 3.713186 4.449430 4.118947 2.725622 2.176450 6 7 8 9 10 6 H 0.000000 7 H 2.406848 0.000000 8 H 3.052823 1.744355 0.000000 9 C 4.098497 4.368940 3.713137 0.000000 10 H 5.029538 5.331070 4.449388 1.073898 0.000000 11 H 3.667486 4.438932 4.118862 1.073083 1.824233 12 C 3.890462 3.446524 2.725623 1.316467 2.091410 13 C 3.059122 2.153342 2.176449 2.500837 3.482536 14 H 4.738824 3.917457 2.868920 2.070156 2.411305 15 H 3.917424 2.368835 2.525422 3.296029 4.174752 16 H 2.868858 2.525422 3.062377 2.696774 3.755583 11 12 13 14 15 11 H 0.000000 12 C 2.092194 0.000000 13 C 2.757653 1.507179 0.000000 14 H 3.039280 1.076120 2.202466 0.000000 15 H 3.684624 2.126030 1.085781 2.406826 0.000000 16 H 2.554644 2.154136 1.083417 3.052811 1.744354 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 -1.744402 -1.154083 -0.244856 2 1 0 -2.314196 -1.932653 0.226760 3 1 0 -1.331919 -1.382808 -1.208729 4 6 0 -1.543327 0.008225 0.339690 5 6 0 -0.738164 1.135362 -0.254329 6 1 0 -1.976619 0.196810 1.306504 7 1 0 -1.183810 2.081655 0.036963 8 1 0 -0.746012 1.100372 -1.337151 9 6 0 1.744332 -1.154146 0.244847 10 1 0 2.314119 -1.932727 -0.226760 11 1 0 1.331772 -1.382886 1.208682 12 6 0 1.543355 0.008193 -0.339673 13 6 0 0.738208 1.135354 0.254325 14 1 0 1.976724 0.196786 -1.306451 15 1 0 1.183871 2.081633 -0.036985 16 1 0 0.746056 1.100386 1.337149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9844662 2.7270684 1.9817743 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 221.9555778270 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) = -231.689302952 A.U. after 11 cycles Convg = 0.2733D-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 -0.000040050 -0.000548592 0.001621550 2 1 -0.000248658 0.000157157 -0.000257579 3 1 -0.000356885 0.000267190 -0.000592333 4 6 -0.002455957 -0.000910994 -0.003867410 5 6 0.000893712 0.003691706 0.002922758 6 1 0.001760417 -0.000067381 0.001064085 7 1 -0.000727274 0.000022960 -0.000581030 8 1 0.000439191 -0.002612148 -0.000126208 9 6 0.000040195 -0.000548433 -0.001621984 10 1 0.000248612 0.000157144 0.000257703 11 1 0.000356829 0.000267409 0.000592713 12 6 0.002455854 -0.000910483 0.003867476 13 6 -0.000893809 0.003691426 -0.002922595 14 1 -0.001760482 -0.000067721 -0.001064317 15 1 0.000727173 0.000023131 0.000581219 16 1 -0.000438865 -0.002612371 0.000125951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003867476 RMS 0.001588472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002064802 RMS 0.000824050 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= -2.45D-03 DEPred=-2.35D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 6.62D-01 DXNew= 1.4270D+00 1.9852D+00 Trust test= 1.04D+00 RLast= 6.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00362 0.00786 0.01769 0.02438 Eigenvalues --- 0.03152 0.03154 0.03286 0.03785 0.04122 Eigenvalues --- 0.04767 0.05493 0.05852 0.09248 0.09538 Eigenvalues --- 0.12797 0.13056 0.15909 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16021 0.21056 0.21952 Eigenvalues --- 0.22000 0.22687 0.30634 0.32533 0.33881 Eigenvalues --- 0.35635 0.35642 0.35655 0.35849 0.36502 Eigenvalues --- 0.36556 0.36676 0.36685 0.37182 0.37360 Eigenvalues --- 0.61962 0.62028 RFO step: Lambda=-1.45401721D-03 EMin= 2.99671506D-03 Quartic linear search produced a step of 0.57376. Iteration 1 RMS(Cart)= 0.11617099 RMS(Int)= 0.00507754 Iteration 2 RMS(Cart)= 0.00663937 RMS(Int)= 0.00018419 Iteration 3 RMS(Cart)= 0.00001546 RMS(Int)= 0.00018357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02937 -0.00009 0.00003 -0.00034 -0.00031 2.02906 R2 2.02783 0.00032 0.00093 0.00096 0.00189 2.02973 R3 2.48776 -0.00015 -0.00085 0.00055 -0.00030 2.48746 R4 2.84815 0.00080 0.00179 0.00009 0.00187 2.85002 R5 2.03357 0.00016 -0.00071 0.00081 0.00010 2.03368 R6 2.05183 0.00018 0.00288 -0.00024 0.00264 2.05447 R7 2.04736 0.00022 -0.00098 0.00112 0.00015 2.04751 R8 2.95088 0.00062 -0.02109 0.01007 -0.01102 2.93986 R9 2.02937 -0.00009 0.00003 -0.00034 -0.00031 2.02906 R10 2.02783 0.00032 0.00093 0.00096 0.00190 2.02973 R11 2.48776 -0.00015 -0.00085 0.00055 -0.00030 2.48746 R12 2.84816 0.00080 0.00178 0.00009 0.00187 2.85003 R13 2.03357 0.00016 -0.00071 0.00081 0.00010 2.03368 R14 2.05183 0.00018 0.00288 -0.00024 0.00264 2.05447 R15 2.04736 0.00022 -0.00098 0.00112 0.00015 2.04751 A1 2.03073 0.00003 0.00107 -0.00033 0.00043 2.03116 A2 2.12485 0.00017 0.00093 0.00242 0.00304 2.12789 A3 2.12741 -0.00018 -0.00185 -0.00111 -0.00327 2.12414 A4 2.17349 0.00186 0.00061 0.00441 0.00488 2.17838 A5 2.08535 -0.00027 0.00106 0.00294 0.00387 2.08923 A6 2.02432 -0.00160 -0.00166 -0.00718 -0.00898 2.01535 A7 1.90368 -0.00059 -0.00082 0.00998 0.00947 1.91315 A8 1.94538 -0.00170 0.00032 -0.01776 -0.01772 1.92766 A9 1.95702 0.00206 -0.01337 -0.00802 -0.02155 1.93548 A10 1.86848 0.00077 -0.00175 0.00952 0.00764 1.87612 A11 1.87619 -0.00026 0.01502 0.00958 0.02462 1.90081 A12 1.90965 -0.00029 0.00175 -0.00136 -0.00019 1.90946 A13 2.03073 0.00003 0.00107 -0.00033 0.00043 2.03116 A14 2.12485 0.00017 0.00093 0.00242 0.00304 2.12789 A15 2.12741 -0.00018 -0.00185 -0.00111 -0.00327 2.12414 A16 2.17350 0.00186 0.00060 0.00441 0.00488 2.17837 A17 2.08535 -0.00027 0.00106 0.00294 0.00388 2.08923 A18 2.02432 -0.00160 -0.00166 -0.00718 -0.00897 2.01535 A19 1.95703 0.00206 -0.01337 -0.00802 -0.02155 1.93548 A20 1.87619 -0.00026 0.01503 0.00958 0.02462 1.90081 A21 1.90965 -0.00029 0.00175 -0.00136 -0.00019 1.90946 A22 1.90368 -0.00059 -0.00082 0.00998 0.00947 1.91315 A23 1.94538 -0.00170 0.00032 -0.01776 -0.01772 1.92766 A24 1.86848 0.00077 -0.00175 0.00952 0.00764 1.87612 D1 3.12479 0.00006 -0.00627 0.00146 -0.00487 3.11992 D2 -0.02350 0.00059 -0.00632 0.03260 0.02634 0.00284 D3 0.00533 -0.00083 0.02564 -0.05368 -0.02809 -0.02276 D4 3.14023 -0.00031 0.02559 -0.02253 0.00311 -3.13984 D5 2.53723 -0.00091 -0.07468 -0.09532 -0.17008 2.36715 D6 0.47783 -0.00047 -0.07220 -0.10264 -0.17468 0.30315 D7 -1.66990 -0.00035 -0.06475 -0.08182 -0.14677 -1.81667 D8 -0.59788 -0.00143 -0.07463 -0.12551 -0.20015 -0.79802 D9 -2.65728 -0.00098 -0.07215 -0.13284 -0.20474 -2.86203 D10 1.47818 -0.00086 -0.06471 -0.11201 -0.17684 1.30134 D11 1.26239 -0.00063 0.08835 -0.04546 0.04309 1.30548 D12 -2.92863 -0.00029 0.08935 -0.03171 0.05761 -2.87103 D13 -0.90537 0.00031 0.09618 -0.01596 0.08036 -0.82500 D14 -2.92863 -0.00029 0.08935 -0.03171 0.05760 -2.87103 D15 -0.83647 0.00004 0.09035 -0.01797 0.07212 -0.76435 D16 1.18680 0.00065 0.09719 -0.00221 0.09487 1.28168 D17 -0.90536 0.00031 0.09618 -0.01596 0.08036 -0.82500 D18 1.18680 0.00065 0.09718 -0.00221 0.09487 1.28168 D19 -3.07311 0.00126 0.10402 0.01355 0.11763 -2.95548 D20 3.12479 0.00006 -0.00627 0.00146 -0.00487 3.11991 D21 -0.02350 0.00059 -0.00632 0.03260 0.02634 0.00284 D22 0.00534 -0.00083 0.02565 -0.05369 -0.02810 -0.02277 D23 3.14024 -0.00031 0.02560 -0.02255 0.00311 -3.13984 D24 -1.66981 -0.00035 -0.06476 -0.08185 -0.14681 -1.81662 D25 2.53733 -0.00091 -0.07469 -0.09535 -0.17012 2.36721 D26 0.47792 -0.00047 -0.07221 -0.10267 -0.17472 0.30320 D27 1.47827 -0.00086 -0.06472 -0.11205 -0.17688 1.30138 D28 -0.59778 -0.00143 -0.07465 -0.12554 -0.20019 -0.79798 D29 -2.65719 -0.00098 -0.07217 -0.13287 -0.20480 -2.86198 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.411947 0.001800 NO RMS Displacement 0.116477 0.001200 NO Predicted change in Energy=-1.352862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836728 -1.125361 -0.356527 2 1 0 -2.416842 -1.901390 0.106237 3 1 0 -1.506340 -1.311361 -1.361469 4 6 0 -1.545947 -0.005482 0.271159 5 6 0 -0.715616 1.113915 -0.305098 6 1 0 -1.892292 0.146540 1.278674 7 1 0 -1.190223 2.068186 -0.090454 8 1 0 -0.647653 1.018942 -1.382280 9 6 0 1.836905 -1.125042 0.356548 10 1 0 2.417155 -1.900986 -0.106188 11 1 0 1.506513 -1.311082 1.361482 12 6 0 1.545972 -0.005216 -0.271160 13 6 0 0.715442 1.114054 0.305059 14 1 0 1.892328 0.146849 -1.278665 15 1 0 1.189878 2.068403 0.090382 16 1 0 0.647495 1.019107 1.382244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073733 0.000000 3 H 1.074087 1.825188 0.000000 4 C 1.316310 2.092874 2.091019 0.000000 5 C 2.504774 3.486463 2.761001 1.508168 0.000000 6 H 2.072366 2.417391 3.040525 1.076175 2.197434 7 H 3.269174 4.159424 3.624464 2.134807 1.087178 8 H 2.657838 3.724789 2.483563 2.142484 1.083494 9 C 3.742199 4.331251 3.763454 3.564322 3.459201 10 H 4.331257 4.838662 4.161394 4.409252 4.352407 11 H 3.763416 4.161348 4.061003 3.494410 3.687270 12 C 3.564362 4.409286 3.494482 3.139120 2.523567 13 C 3.459227 4.352429 3.687312 2.523568 1.555706 14 H 4.046568 4.968117 3.699213 3.774506 2.946934 15 H 4.422691 5.363574 4.560731 3.437792 2.167570 16 H 3.713951 4.421273 4.195003 2.663735 2.171218 6 7 8 9 10 6 H 0.000000 7 H 2.461734 0.000000 8 H 3.064456 1.750460 0.000000 9 C 4.046499 4.422671 3.713922 0.000000 10 H 4.968052 5.363558 4.421248 1.073734 0.000000 11 H 3.699107 4.560697 4.194958 1.074087 1.825188 12 C 3.774477 3.437792 2.663734 1.316309 2.092874 13 C 2.946912 2.167570 2.171218 2.504772 3.486462 14 H 4.567640 3.821714 2.687524 2.072366 2.417390 15 H 3.821697 2.386961 2.578104 3.269186 4.159435 16 H 2.687493 2.578103 3.052868 2.657842 3.724791 11 12 13 14 15 11 H 0.000000 12 C 2.091020 0.000000 13 C 2.760998 1.508169 0.000000 14 H 3.040525 1.076175 2.197436 0.000000 15 H 3.624482 2.134809 1.087178 2.461726 0.000000 16 H 2.483570 2.142485 1.083494 3.064454 1.750459 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 -1.857281 -1.121801 -0.227160 2 1 0 -2.403671 -1.897782 0.275048 3 1 0 -1.598027 -1.307815 -1.252757 4 6 0 -1.523192 -0.001959 0.378655 5 6 0 -0.735106 1.117369 -0.254271 6 1 0 -1.798188 0.150079 1.407933 7 1 0 -1.193443 2.071681 -0.006940 8 1 0 -0.742679 1.022407 -1.333569 9 6 0 1.857239 -1.121838 0.227155 10 1 0 2.403619 -1.897829 -0.275050 11 1 0 1.597944 -1.307863 1.252740 12 6 0 1.523210 -0.001974 -0.378650 13 6 0 0.735134 1.117364 0.254272 14 1 0 1.798245 0.150074 -1.407917 15 1 0 1.193478 2.071672 0.006938 16 1 0 0.742705 1.022406 1.333571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1149311 2.5803168 1.9406959 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 221.2089985588 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) = -231.690664305 A.U. after 12 cycles Convg = 0.5283D-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 -0.000872345 0.001142488 0.000208692 2 1 0.000246099 0.000104893 0.000032485 3 1 0.000064799 -0.000191582 0.000073326 4 6 -0.001179997 -0.000676759 -0.001939002 5 6 -0.001410859 0.001017022 0.001074658 6 1 0.000396328 -0.000066651 0.000621667 7 1 0.000240310 -0.001010974 0.000160839 8 1 0.000171579 -0.000318457 -0.000492242 9 6 0.000872596 0.001142351 -0.000208633 10 1 -0.000246109 0.000104820 -0.000032413 11 1 -0.000064738 -0.000191576 -0.000073467 12 6 0.001179667 -0.000676442 0.001939303 13 6 0.001410791 0.001017036 -0.001074934 14 1 -0.000396441 -0.000066633 -0.000621689 15 1 -0.000240124 -0.001010994 -0.000160822 16 1 -0.000171557 -0.000318541 0.000492232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939303 RMS 0.000765009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003402968 RMS 0.000843654 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= -1.36D-03 DEPred=-1.35D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 6.73D-01 DXNew= 2.4000D+00 2.0204D+00 Trust test= 1.01D+00 RLast= 6.73D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00287 0.00361 0.00786 0.01777 0.02459 Eigenvalues --- 0.03152 0.03152 0.03287 0.03867 0.04277 Eigenvalues --- 0.04823 0.05466 0.05931 0.09089 0.09506 Eigenvalues --- 0.12654 0.12879 0.15911 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.21231 0.21938 Eigenvalues --- 0.22001 0.22578 0.30398 0.32533 0.33276 Eigenvalues --- 0.35635 0.35655 0.35667 0.35948 0.36502 Eigenvalues --- 0.36577 0.36676 0.36693 0.37182 0.37381 Eigenvalues --- 0.62028 0.62045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.06563102D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31611 -0.31611 Iteration 1 RMS(Cart)= 0.09108271 RMS(Int)= 0.00329042 Iteration 2 RMS(Cart)= 0.00437648 RMS(Int)= 0.00004902 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00004858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02906 -0.00019 -0.00010 -0.00064 -0.00074 2.02832 R2 2.02973 -0.00002 0.00060 0.00008 0.00068 2.03041 R3 2.48746 -0.00092 -0.00009 -0.00178 -0.00187 2.48559 R4 2.85002 0.00013 0.00059 -0.00079 -0.00020 2.84983 R5 2.03368 0.00045 0.00003 0.00133 0.00136 2.03504 R6 2.05447 -0.00096 0.00083 -0.00302 -0.00219 2.05228 R7 2.04751 0.00053 0.00005 0.00159 0.00164 2.04914 R8 2.93986 0.00226 -0.00348 0.00958 0.00610 2.94596 R9 2.02906 -0.00019 -0.00010 -0.00064 -0.00074 2.02832 R10 2.02973 -0.00002 0.00060 0.00008 0.00068 2.03041 R11 2.48746 -0.00092 -0.00009 -0.00178 -0.00187 2.48559 R12 2.85003 0.00013 0.00059 -0.00079 -0.00020 2.84983 R13 2.03368 0.00045 0.00003 0.00133 0.00136 2.03504 R14 2.05447 -0.00096 0.00083 -0.00302 -0.00218 2.05228 R15 2.04751 0.00053 0.00005 0.00159 0.00164 2.04914 A1 2.03116 -0.00005 0.00014 -0.00067 -0.00059 2.03057 A2 2.12789 -0.00019 0.00096 -0.00090 0.00000 2.12789 A3 2.12414 0.00024 -0.00103 0.00159 0.00049 2.12463 A4 2.17838 0.00072 0.00154 0.00018 0.00166 2.18004 A5 2.08923 -0.00022 0.00122 0.00046 0.00162 2.09085 A6 2.01535 -0.00050 -0.00284 -0.00069 -0.00359 2.01176 A7 1.91315 -0.00117 0.00299 -0.00451 -0.00146 1.91169 A8 1.92766 -0.00108 -0.00560 0.00066 -0.00502 1.92264 A9 1.93548 0.00340 -0.00681 0.00798 0.00112 1.93659 A10 1.87612 0.00064 0.00242 0.00091 0.00331 1.87943 A11 1.90081 -0.00124 0.00778 -0.00548 0.00231 1.90313 A12 1.90946 -0.00065 -0.00006 0.00011 -0.00011 1.90935 A13 2.03116 -0.00005 0.00014 -0.00067 -0.00059 2.03057 A14 2.12789 -0.00019 0.00096 -0.00090 0.00000 2.12789 A15 2.12414 0.00024 -0.00103 0.00159 0.00049 2.12463 A16 2.17837 0.00072 0.00154 0.00018 0.00167 2.18004 A17 2.08923 -0.00022 0.00123 0.00046 0.00162 2.09085 A18 2.01535 -0.00050 -0.00284 -0.00069 -0.00359 2.01176 A19 1.93548 0.00340 -0.00681 0.00798 0.00112 1.93659 A20 1.90081 -0.00124 0.00778 -0.00548 0.00231 1.90313 A21 1.90946 -0.00065 -0.00006 0.00011 -0.00011 1.90935 A22 1.91315 -0.00117 0.00299 -0.00451 -0.00146 1.91169 A23 1.92766 -0.00108 -0.00560 0.00066 -0.00502 1.92264 A24 1.87612 0.00064 0.00242 0.00091 0.00331 1.87943 D1 3.11992 -0.00012 -0.00154 -0.01196 -0.01352 3.10639 D2 0.00284 -0.00018 0.00833 -0.00949 -0.00113 0.00171 D3 -0.02276 0.00016 -0.00888 0.01166 0.00276 -0.02001 D4 -3.13984 0.00011 0.00098 0.01414 0.01515 -3.12469 D5 2.36715 -0.00057 -0.05376 -0.04719 -0.10098 2.26617 D6 0.30315 0.00001 -0.05522 -0.04594 -0.10112 0.20204 D7 -1.81667 -0.00071 -0.04640 -0.05187 -0.09834 -1.91501 D8 -0.79802 -0.00052 -0.06327 -0.04956 -0.11281 -0.91083 D9 -2.86203 0.00006 -0.06472 -0.04830 -0.11294 -2.97497 D10 1.30134 -0.00066 -0.05590 -0.05424 -0.11017 1.19117 D11 1.30548 0.00034 0.01362 -0.03877 -0.02511 1.28037 D12 -2.87103 0.00021 0.01821 -0.04292 -0.02472 -2.89575 D13 -0.82500 -0.00009 0.02540 -0.04490 -0.01947 -0.84447 D14 -2.87103 0.00021 0.01821 -0.04292 -0.02472 -2.89575 D15 -0.76435 0.00008 0.02280 -0.04707 -0.02433 -0.78867 D16 1.28168 -0.00022 0.02999 -0.04905 -0.01908 1.26260 D17 -0.82500 -0.00009 0.02540 -0.04489 -0.01947 -0.84447 D18 1.28168 -0.00022 0.02999 -0.04905 -0.01908 1.26260 D19 -2.95548 -0.00052 0.03718 -0.05102 -0.01383 -2.96931 D20 3.11991 -0.00012 -0.00154 -0.01196 -0.01352 3.10639 D21 0.00284 -0.00018 0.00833 -0.00949 -0.00113 0.00170 D22 -0.02277 0.00016 -0.00888 0.01167 0.00276 -0.02001 D23 -3.13984 0.00011 0.00098 0.01414 0.01515 -3.12469 D24 -1.81662 -0.00071 -0.04641 -0.05189 -0.09837 -1.91499 D25 2.36721 -0.00057 -0.05378 -0.04721 -0.10102 2.26619 D26 0.30320 0.00001 -0.05523 -0.04596 -0.10115 0.20205 D27 1.30138 -0.00066 -0.05591 -0.05426 -0.11020 1.19118 D28 -0.79798 -0.00052 -0.06328 -0.04957 -0.11284 -0.91082 D29 -2.86198 0.00006 -0.06474 -0.04832 -0.11298 -2.97496 Item Value Threshold Converged? Maximum Force 0.003403 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.304029 0.001800 NO RMS Displacement 0.090599 0.001200 NO Predicted change in Energy=-2.801233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918494 -1.092865 -0.415339 2 1 0 -2.480147 -1.884547 0.042752 3 1 0 -1.667206 -1.224388 -1.451676 4 6 0 -1.542956 -0.027000 0.257687 5 6 0 -0.717327 1.102491 -0.305201 6 1 0 -1.798735 0.065556 1.299665 7 1 0 -1.197860 2.050262 -0.081009 8 1 0 -0.649741 1.014484 -1.383868 9 6 0 1.918677 -1.092532 0.415361 10 1 0 2.480462 -1.884134 -0.042707 11 1 0 1.667398 -1.224073 1.451698 12 6 0 1.542975 -0.026742 -0.257692 13 6 0 0.717152 1.102624 0.305164 14 1 0 1.798749 0.065833 -1.299669 15 1 0 1.197521 2.050471 0.080945 16 1 0 0.649581 1.014635 1.383834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.074448 1.824828 0.000000 4 C 1.315318 2.091652 2.090717 0.000000 5 C 2.504900 3.485829 2.762434 1.508064 0.000000 6 H 2.073046 2.418068 3.041567 1.076897 2.195512 7 H 3.241965 4.140326 3.580830 2.132797 1.086022 8 H 2.643616 3.713491 2.460159 2.139445 1.084360 9 C 3.926059 4.485062 4.044968 3.625345 3.505118 10 H 4.485061 4.961345 4.429854 4.441518 4.383456 11 H 4.044955 4.429840 4.421443 3.628363 3.766498 12 C 3.625360 4.441533 3.628389 3.128672 2.527130 13 C 3.505128 4.383465 3.766514 2.527131 1.558933 14 H 3.992808 4.890300 3.701434 3.687949 2.897285 15 H 4.453808 5.386192 4.613056 3.443449 2.171270 16 H 3.778040 4.472019 4.291950 2.675898 2.174625 6 7 8 9 10 6 H 0.000000 7 H 2.491258 0.000000 8 H 3.069528 1.752345 0.000000 9 C 3.992782 4.453800 3.778031 0.000000 10 H 4.890274 5.386185 4.472010 1.073342 0.000000 11 H 3.701396 4.613042 4.291935 1.074448 1.824828 12 C 3.687940 3.443448 2.675897 1.315318 2.091652 13 C 2.897279 2.171271 2.174625 2.504898 3.485829 14 H 4.438291 3.795096 2.627191 2.073046 2.418070 15 H 3.795091 2.400849 2.575136 3.241970 4.140332 16 H 2.627182 2.575136 3.057517 2.643614 3.713490 11 12 13 14 15 11 H 0.000000 12 C 2.090717 0.000000 13 C 2.762431 1.508064 0.000000 14 H 3.041567 1.076896 2.195513 0.000000 15 H 3.580836 2.132798 1.086022 2.491257 0.000000 16 H 2.460156 2.139445 1.084360 3.069527 1.752345 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 -1.950672 -1.089213 -0.219985 2 1 0 -2.463396 -1.880853 0.292345 3 1 0 -1.805061 -1.220742 -1.276363 4 6 0 -1.509159 -0.023390 0.411798 5 6 0 -0.744326 1.106037 -0.231384 6 1 0 -1.658673 0.069173 1.474240 7 1 0 -1.199750 2.053847 0.040076 8 1 0 -0.785744 1.018041 -1.311374 9 6 0 1.950657 -1.089226 0.219983 10 1 0 2.463375 -1.880871 -0.292347 11 1 0 1.805032 -1.220760 1.276359 12 6 0 1.509165 -0.023393 -0.411798 13 6 0 0.744336 1.106036 0.231386 14 1 0 1.658691 0.069175 -1.474238 15 1 0 1.199761 2.053845 -0.040073 16 1 0 0.785753 1.018037 1.311375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2422976 2.4581493 1.8974027 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 220.4020047768 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) = -231.691053767 A.U. after 12 cycles Convg = 0.3450D-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 0.000044096 -0.000167209 -0.000044329 2 1 -0.000461258 0.000220753 -0.000088619 3 1 -0.000308552 0.000028733 0.000026450 4 6 0.000623773 -0.000237458 -0.000289146 5 6 0.000480972 -0.000272578 0.000951409 6 1 -0.000296178 0.000023580 -0.000069842 7 1 0.000365917 0.000063204 0.000282730 8 1 0.000110117 0.000341105 -0.000069834 9 6 -0.000044097 -0.000167286 0.000044222 10 1 0.000461335 0.000220926 0.000088634 11 1 0.000308598 0.000028792 -0.000026517 12 6 -0.000623908 -0.000237748 0.000289457 13 6 -0.000480959 -0.000272747 -0.000951453 14 1 0.000296188 0.000023658 0.000069794 15 1 -0.000365843 0.000063164 -0.000282763 16 1 -0.000110202 0.000341111 0.000069807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951453 RMS 0.000328037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002494681 RMS 0.000605287 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.89D-04 DEPred=-2.80D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 3.3978D+00 1.1250D+00 Trust test= 1.39D+00 RLast= 3.75D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00143 0.00380 0.00786 0.01781 0.02533 Eigenvalues --- 0.03152 0.03153 0.03319 0.04279 0.04414 Eigenvalues --- 0.04832 0.05459 0.06159 0.09103 0.09473 Eigenvalues --- 0.12657 0.12744 0.15915 0.15987 0.15994 Eigenvalues --- 0.16000 0.16000 0.16035 0.21502 0.21947 Eigenvalues --- 0.22002 0.24072 0.25737 0.32533 0.32759 Eigenvalues --- 0.35635 0.35655 0.35660 0.36139 0.36502 Eigenvalues --- 0.36635 0.36676 0.36921 0.37182 0.37347 Eigenvalues --- 0.62028 0.62573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.34496119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45448 -0.29885 -0.15563 Iteration 1 RMS(Cart)= 0.13187785 RMS(Int)= 0.00636906 Iteration 2 RMS(Cart)= 0.00887651 RMS(Int)= 0.00003794 Iteration 3 RMS(Cart)= 0.00002656 RMS(Int)= 0.00002918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002918 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02832 0.00004 -0.00038 0.00005 -0.00033 2.02799 R2 2.03041 -0.00010 0.00061 -0.00022 0.00039 2.03080 R3 2.48559 0.00020 -0.00090 -0.00010 -0.00100 2.48459 R4 2.84983 0.00014 0.00020 0.00038 0.00058 2.85041 R5 2.03504 0.00000 0.00064 0.00004 0.00068 2.03572 R6 2.05228 -0.00005 -0.00058 -0.00005 -0.00063 2.05165 R7 2.04914 0.00005 0.00077 0.00015 0.00091 2.05005 R8 2.94596 -0.00079 0.00106 -0.00572 -0.00466 2.94130 R9 2.02832 0.00004 -0.00038 0.00005 -0.00033 2.02799 R10 2.03041 -0.00010 0.00061 -0.00022 0.00039 2.03080 R11 2.48559 0.00019 -0.00090 -0.00010 -0.00100 2.48459 R12 2.84983 0.00014 0.00020 0.00038 0.00058 2.85041 R13 2.03504 0.00000 0.00064 0.00004 0.00068 2.03572 R14 2.05228 -0.00005 -0.00058 -0.00005 -0.00063 2.05165 R15 2.04914 0.00005 0.00077 0.00015 0.00091 2.05005 A1 2.03057 -0.00006 -0.00020 -0.00083 -0.00105 2.02952 A2 2.12789 -0.00012 0.00047 -0.00042 0.00003 2.12792 A3 2.12463 0.00019 -0.00028 0.00138 0.00108 2.12571 A4 2.18004 0.00051 0.00152 0.00182 0.00328 2.18332 A5 2.09085 -0.00037 0.00134 -0.00119 0.00010 2.09095 A6 2.01176 -0.00012 -0.00303 -0.00008 -0.00316 2.00860 A7 1.91169 -0.00051 0.00081 -0.00139 -0.00054 1.91115 A8 1.92264 -0.00063 -0.00504 0.00057 -0.00451 1.91813 A9 1.93659 0.00249 -0.00285 0.01159 0.00871 1.94531 A10 1.87943 0.00037 0.00269 -0.00049 0.00218 1.88161 A11 1.90313 -0.00132 0.00488 -0.00894 -0.00406 1.89907 A12 1.90935 -0.00048 -0.00008 -0.00182 -0.00199 1.90736 A13 2.03057 -0.00006 -0.00020 -0.00083 -0.00105 2.02952 A14 2.12789 -0.00012 0.00047 -0.00042 0.00004 2.12793 A15 2.12463 0.00019 -0.00029 0.00138 0.00108 2.12571 A16 2.18004 0.00051 0.00152 0.00182 0.00329 2.18332 A17 2.09085 -0.00037 0.00134 -0.00119 0.00010 2.09095 A18 2.01176 -0.00012 -0.00303 -0.00008 -0.00316 2.00860 A19 1.93659 0.00249 -0.00285 0.01159 0.00871 1.94531 A20 1.90313 -0.00132 0.00488 -0.00894 -0.00406 1.89907 A21 1.90935 -0.00048 -0.00008 -0.00182 -0.00199 1.90736 A22 1.91169 -0.00051 0.00081 -0.00139 -0.00054 1.91115 A23 1.92264 -0.00063 -0.00504 0.00057 -0.00451 1.91813 A24 1.87943 0.00037 0.00269 -0.00049 0.00218 1.88161 D1 3.10639 0.00073 -0.00690 0.01957 0.01265 3.11904 D2 0.00171 0.00016 0.00358 0.00028 0.00388 0.00558 D3 -0.02001 0.00005 -0.00312 0.00849 0.00536 -0.01465 D4 -3.12469 -0.00051 0.00737 -0.01080 -0.00341 -3.12810 D5 2.26617 -0.00043 -0.07236 -0.05875 -0.13114 2.13504 D6 0.20204 -0.00020 -0.07314 -0.05765 -0.13077 0.07126 D7 -1.91501 -0.00083 -0.06754 -0.06342 -0.13099 -2.04600 D8 -0.91083 0.00010 -0.08242 -0.04027 -0.12268 -1.03352 D9 -2.97497 0.00034 -0.08320 -0.03917 -0.12232 -3.09729 D10 1.19117 -0.00029 -0.07759 -0.04493 -0.12253 1.06863 D11 1.28037 0.00019 -0.00471 -0.05945 -0.06413 1.21623 D12 -2.89575 0.00027 -0.00227 -0.05970 -0.06198 -2.95772 D13 -0.84447 -0.00032 0.00366 -0.06649 -0.06281 -0.90728 D14 -2.89575 0.00027 -0.00227 -0.05970 -0.06198 -2.95772 D15 -0.78867 0.00035 0.00017 -0.05995 -0.05982 -0.84850 D16 1.26260 -0.00024 0.00610 -0.06674 -0.06066 1.20194 D17 -0.84447 -0.00032 0.00366 -0.06649 -0.06281 -0.90729 D18 1.26260 -0.00024 0.00610 -0.06674 -0.06066 1.20194 D19 -2.96931 -0.00084 0.01202 -0.07353 -0.06149 -3.03080 D20 3.10639 0.00073 -0.00691 0.01957 0.01265 3.11904 D21 0.00170 0.00016 0.00358 0.00028 0.00388 0.00558 D22 -0.02001 0.00005 -0.00312 0.00850 0.00536 -0.01465 D23 -3.12469 -0.00051 0.00737 -0.01080 -0.00341 -3.12810 D24 -1.91499 -0.00083 -0.06756 -0.06343 -0.13103 -2.04602 D25 2.26619 -0.00043 -0.07239 -0.05877 -0.13117 2.13502 D26 0.20205 -0.00020 -0.07316 -0.05767 -0.13081 0.07124 D27 1.19118 -0.00029 -0.07761 -0.04494 -0.12257 1.06862 D28 -0.91082 0.00010 -0.08244 -0.04028 -0.12271 -1.03353 D29 -2.97496 0.00034 -0.08322 -0.03918 -0.12235 -3.09731 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.423687 0.001800 NO RMS Displacement 0.130845 0.001200 NO Predicted change in Energy=-2.783756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029461 -1.045976 -0.493422 2 1 0 -2.586672 -1.853216 -0.058034 3 1 0 -1.891397 -1.083118 -1.558523 4 6 0 -1.535160 -0.069790 0.235550 5 6 0 -0.719769 1.082421 -0.296171 6 1 0 -1.682354 -0.071036 1.302700 7 1 0 -1.204534 2.018988 -0.038174 8 1 0 -0.662004 1.025719 -1.377990 9 6 0 2.029648 -1.045623 0.493442 10 1 0 2.586989 -1.852784 0.058074 11 1 0 1.891603 -1.082752 1.558545 12 6 0 1.535171 -0.069545 -0.235557 13 6 0 0.719593 1.082546 0.296138 14 1 0 1.682350 -0.070801 -1.302709 15 1 0 1.204205 2.019186 0.038120 16 1 0 0.661837 1.025858 1.377958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073165 0.000000 3 H 1.074654 1.824260 0.000000 4 C 1.314790 2.091047 2.091037 0.000000 5 C 2.506846 3.487120 2.766913 1.508371 0.000000 6 H 2.072932 2.417759 3.042139 1.077254 2.193952 7 H 3.206518 4.111528 3.522258 2.132424 1.085688 8 H 2.635208 3.706063 2.447692 2.136833 1.084842 9 C 4.177351 4.718765 4.425670 3.704944 3.565298 10 H 4.718760 5.174964 4.823040 4.494739 4.435715 11 H 4.425683 4.823059 4.901755 3.810396 3.866163 12 C 3.704931 4.494729 3.810373 3.106264 2.532875 13 C 3.565292 4.435710 3.866152 2.532876 1.556468 14 H 3.922175 4.790696 3.723157 3.566316 2.848370 15 H 4.487132 5.419917 4.664366 3.450641 2.165861 16 H 3.877840 4.572084 4.426026 2.707829 2.171346 6 7 8 9 10 6 H 0.000000 7 H 2.528726 0.000000 8 H 3.070844 1.753861 0.000000 9 C 3.922203 4.487136 3.877847 0.000000 10 H 4.790722 5.419920 4.572091 1.073165 0.000000 11 H 3.723197 4.664373 4.426036 1.074654 1.824260 12 C 3.566329 3.450640 2.707828 1.314790 2.091048 13 C 2.848379 2.165861 2.171346 2.506845 3.487120 14 H 4.255513 3.781582 2.589212 2.072933 2.417760 15 H 3.781589 2.409947 2.544617 3.206513 4.111525 16 H 2.589222 2.544617 3.057417 2.635205 3.706060 11 12 13 14 15 11 H 0.000000 12 C 2.091037 0.000000 13 C 2.766911 1.508370 0.000000 14 H 3.042139 1.077254 2.193951 0.000000 15 H 3.522248 2.132424 1.085688 2.528732 0.000000 16 H 2.447688 2.136831 1.084842 3.070844 1.753861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078527 -1.038853 -0.205604 2 1 0 -2.569649 -1.846052 0.303231 3 1 0 -2.090335 -1.075995 -1.279550 4 6 0 -1.487324 -0.062715 0.447319 5 6 0 -0.753948 1.089435 -0.192909 6 1 0 -1.484274 -0.063960 1.524569 7 1 0 -1.197924 2.026039 0.130164 8 1 0 -0.847604 1.032739 -1.272213 9 6 0 2.078536 -1.038844 0.205607 10 1 0 2.569657 -1.846046 -0.303224 11 1 0 2.090358 -1.075973 1.279554 12 6 0 1.487318 -0.062717 -0.447320 13 6 0 0.753944 1.089435 0.192906 14 1 0 1.484253 -0.063974 -1.524569 15 1 0 1.197921 2.026038 -0.130168 16 1 0 0.847600 1.032740 1.272210 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4762918 2.3024565 1.8348072 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 219.4079005470 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) = -231.691439060 A.U. after 12 cycles Convg = 0.4577D-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 -0.000408961 -0.000333621 -0.000806527 2 1 -0.000337638 0.000140164 0.000087120 3 1 -0.000081862 -0.000014717 0.000081871 4 6 0.001652159 0.000216781 0.001072499 5 6 0.001295788 -0.001238354 -0.000236834 6 1 -0.000576569 -0.000032967 -0.000264206 7 1 0.000038373 0.000443286 0.000202843 8 1 -0.000287022 0.000819633 -0.000024789 9 6 0.000408892 -0.000333499 0.000806570 10 1 0.000337643 0.000140258 -0.000087209 11 1 0.000081898 -0.000014738 -0.000081911 12 6 -0.001651980 0.000216251 -0.001072504 13 6 -0.001295886 -0.001238613 0.000236965 14 1 0.000576720 -0.000032910 0.000264189 15 1 -0.000038463 0.000443234 -0.000202897 16 1 0.000286909 0.000819813 0.000024820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652159 RMS 0.000634985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001239501 RMS 0.000406497 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.85D-04 DEPred=-2.78D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 4.78D-01 DXNew= 3.3978D+00 1.4330D+00 Trust test= 1.38D+00 RLast= 4.78D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00075 0.00404 0.00786 0.01782 0.02511 Eigenvalues --- 0.03152 0.03152 0.03304 0.04237 0.04421 Eigenvalues --- 0.04718 0.05457 0.05932 0.09170 0.09605 Eigenvalues --- 0.12598 0.12706 0.15927 0.15967 0.15997 Eigenvalues --- 0.16000 0.16000 0.16092 0.21773 0.21964 Eigenvalues --- 0.22001 0.23068 0.26791 0.32533 0.32898 Eigenvalues --- 0.35635 0.35655 0.35706 0.36169 0.36502 Eigenvalues --- 0.36641 0.36676 0.36987 0.37182 0.37334 Eigenvalues --- 0.62028 0.62962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.34713516D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.691053767163 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.74373 0.00000 0.00387 0.25240 RFO step: Lambda=-4.00592087D-04 EMin= 7.49216658D-04 Iteration 1 RMS(Cart)= 0.06749470 RMS(Int)= 0.00159369 Iteration 2 RMS(Cart)= 0.00270532 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00003841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02799 0.00011 0.00035 0.00005 0.00040 2.02839 R2 2.03080 -0.00009 -0.00075 0.00013 -0.00063 2.03018 R3 2.48459 0.00082 0.00081 0.00077 0.00158 2.48618 R4 2.85041 -0.00005 -0.00057 0.00032 -0.00025 2.85016 R5 2.03572 -0.00018 -0.00055 -0.00018 -0.00073 2.03499 R6 2.05165 0.00041 0.00006 0.00141 0.00146 2.05312 R7 2.05005 -0.00003 -0.00069 0.00063 -0.00006 2.04999 R8 2.94130 -0.00124 0.00241 -0.00935 -0.00694 2.93436 R9 2.02799 0.00011 0.00035 0.00005 0.00040 2.02839 R10 2.03080 -0.00009 -0.00075 0.00013 -0.00063 2.03018 R11 2.48459 0.00082 0.00081 0.00077 0.00158 2.48618 R12 2.85041 -0.00005 -0.00057 0.00032 -0.00025 2.85016 R13 2.03572 -0.00018 -0.00055 -0.00018 -0.00073 2.03499 R14 2.05165 0.00041 0.00006 0.00141 0.00146 2.05312 R15 2.05005 -0.00003 -0.00069 0.00063 -0.00006 2.04999 A1 2.02952 0.00003 0.00031 -0.00038 -0.00006 2.02946 A2 2.12792 -0.00016 -0.00078 -0.00115 -0.00192 2.12600 A3 2.12571 0.00014 0.00042 0.00153 0.00196 2.12767 A4 2.18332 -0.00021 -0.00250 0.00038 -0.00223 2.18110 A5 2.09095 -0.00024 -0.00142 -0.00130 -0.00282 2.08813 A6 2.00860 0.00047 0.00399 0.00146 0.00534 2.01395 A7 1.91115 -0.00013 -0.00188 -0.00332 -0.00515 1.90599 A8 1.91813 -0.00017 0.00692 -0.00098 0.00586 1.92399 A9 1.94531 0.00099 0.00292 0.01135 0.01426 1.95957 A10 1.88161 -0.00008 -0.00334 -0.00347 -0.00679 1.87482 A11 1.89907 -0.00074 -0.00577 -0.00776 -0.01349 1.88559 A12 1.90736 0.00009 0.00059 0.00362 0.00418 1.91155 A13 2.02952 0.00003 0.00031 -0.00038 -0.00006 2.02946 A14 2.12793 -0.00016 -0.00078 -0.00115 -0.00192 2.12600 A15 2.12571 0.00014 0.00042 0.00154 0.00196 2.12768 A16 2.18332 -0.00021 -0.00250 0.00038 -0.00222 2.18110 A17 2.09095 -0.00024 -0.00142 -0.00130 -0.00282 2.08813 A18 2.00860 0.00047 0.00399 0.00145 0.00534 2.01395 A19 1.94531 0.00099 0.00292 0.01135 0.01426 1.95957 A20 1.89907 -0.00074 -0.00577 -0.00776 -0.01349 1.88559 A21 1.90736 0.00009 0.00059 0.00362 0.00418 1.91155 A22 1.91115 -0.00013 -0.00188 -0.00333 -0.00516 1.90599 A23 1.91813 -0.00017 0.00692 -0.00098 0.00586 1.92399 A24 1.88161 -0.00008 -0.00334 -0.00347 -0.00679 1.87482 D1 3.11904 0.00059 0.00145 0.01981 0.02125 3.14029 D2 0.00558 0.00001 -0.00735 -0.00455 -0.01189 -0.00630 D3 -0.01465 0.00025 0.00501 0.01931 0.02431 0.00966 D4 -3.12810 -0.00034 -0.00379 -0.00505 -0.00883 -3.13693 D5 2.13504 -0.00033 0.10241 -0.12604 -0.02363 2.11141 D6 0.07126 -0.00005 0.10352 -0.11923 -0.01573 0.05553 D7 -2.04600 -0.00070 0.09582 -0.13067 -0.03485 -2.08086 D8 -1.03352 0.00022 0.11087 -0.10274 0.00814 -1.02538 D9 -3.09729 0.00050 0.11197 -0.09594 0.01603 -3.08126 D10 1.06863 -0.00015 0.10427 -0.10737 -0.00309 1.06555 D11 1.21623 0.00020 0.01199 -0.09228 -0.08022 1.13601 D12 -2.95772 0.00018 0.00768 -0.09439 -0.08668 -3.04441 D13 -0.90728 -0.00029 0.00080 -0.10093 -0.10012 -1.00741 D14 -2.95772 0.00018 0.00768 -0.09439 -0.08668 -3.04440 D15 -0.84850 0.00016 0.00336 -0.09649 -0.09314 -0.94164 D16 1.20194 -0.00031 -0.00351 -0.10303 -0.10658 1.09536 D17 -0.90729 -0.00029 0.00080 -0.10093 -0.10012 -1.00740 D18 1.20194 -0.00031 -0.00351 -0.10303 -0.10658 1.09536 D19 -3.03080 -0.00079 -0.01039 -0.10958 -0.12002 3.13236 D20 3.11904 0.00059 0.00145 0.01981 0.02125 3.14029 D21 0.00558 0.00001 -0.00735 -0.00455 -0.01189 -0.00630 D22 -0.01465 0.00025 0.00501 0.01931 0.02431 0.00967 D23 -3.12810 -0.00034 -0.00379 -0.00504 -0.00882 -3.13693 D24 -2.04602 -0.00070 0.09584 -0.13069 -0.03485 -2.08087 D25 2.13502 -0.00033 0.10244 -0.12606 -0.02362 2.11139 D26 0.07124 -0.00005 0.10355 -0.11925 -0.01572 0.05552 D27 1.06862 -0.00015 0.10430 -0.10739 -0.00308 1.06554 D28 -1.03353 0.00022 0.11090 -0.10276 0.00815 -1.02539 D29 -3.09731 0.00050 0.11200 -0.09595 0.01604 -3.08126 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.160217 0.001800 NO RMS Displacement 0.067796 0.001200 NO Predicted change in Energy=-4.509790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064479 -1.028230 -0.535853 2 1 0 -2.623947 -1.846422 -0.123913 3 1 0 -1.960546 -1.013597 -1.605037 4 6 0 -1.526155 -0.102036 0.227855 5 6 0 -0.726731 1.074551 -0.273486 6 1 0 -1.649692 -0.154736 1.296315 7 1 0 -1.206696 1.995190 0.046605 8 1 0 -0.705909 1.079257 -1.358086 9 6 0 2.064662 -1.027871 0.535873 10 1 0 2.624266 -1.845980 0.123952 11 1 0 1.960732 -1.013227 1.605056 12 6 0 1.526174 -0.101792 -0.227859 13 6 0 0.726555 1.074677 0.273452 14 1 0 1.649713 -0.154502 -1.296318 15 1 0 1.206369 1.995386 -0.046663 16 1 0 0.705732 1.079408 1.358052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074323 1.824123 0.000000 4 C 1.315628 2.090878 2.092637 0.000000 5 C 2.506012 3.486242 2.766892 1.508238 0.000000 6 H 2.071686 2.414130 3.041729 1.076869 2.197108 7 H 3.196267 4.098251 3.514116 2.129146 1.086463 8 H 2.638803 3.709670 2.452578 2.140903 1.084810 9 C 4.265958 4.805038 4.559166 3.721023 3.587076 10 H 4.805037 5.254062 4.970187 4.503124 4.462806 11 H 4.559171 4.970194 5.067654 3.858152 3.887184 12 C 3.721013 4.503115 3.858138 3.086161 2.541937 13 C 3.587069 4.462799 3.887174 2.541935 1.552798 14 H 3.890621 4.743553 3.723885 3.523066 2.864305 15 H 4.481072 5.425567 4.638088 3.455608 2.153198 16 H 3.962712 4.673699 4.502178 2.766673 2.171150 6 7 8 9 10 6 H 0.000000 7 H 2.525907 0.000000 8 H 3.075599 1.750108 0.000000 9 C 3.890638 4.481078 3.962717 0.000000 10 H 4.743570 5.425572 4.673704 1.073376 0.000000 11 H 3.723908 4.638097 4.502186 1.074323 1.824122 12 C 3.523072 3.455610 2.766674 1.315628 2.090877 13 C 2.864307 2.153198 2.171149 2.506013 3.486243 14 H 4.196167 3.818860 2.659874 2.071685 2.414129 15 H 3.818861 2.414866 2.493177 3.196263 4.098248 16 H 2.659877 2.493177 3.061068 2.638805 3.709672 11 12 13 14 15 11 H 0.000000 12 C 2.092638 0.000000 13 C 2.766895 1.508238 0.000000 14 H 3.041729 1.076869 2.197108 0.000000 15 H 3.514114 2.129146 1.086463 2.525908 0.000000 16 H 2.452582 2.140904 1.084810 3.075600 1.750108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122726 -1.016241 -0.208842 2 1 0 -2.611525 -1.834392 0.284961 3 1 0 -2.186042 -1.001605 -1.281197 4 6 0 -1.472288 -0.090100 0.462031 5 6 0 -0.760291 1.086428 -0.157344 6 1 0 -1.428453 -0.142802 1.536715 7 1 0 -1.184667 2.007102 0.233379 8 1 0 -0.908105 1.091144 -1.232026 9 6 0 2.122735 -1.016233 0.208843 10 1 0 2.611536 -1.834383 -0.284959 11 1 0 2.186056 -1.001593 1.281198 12 6 0 1.472284 -0.090101 -0.462029 13 6 0 0.760285 1.086428 0.157342 14 1 0 1.428443 -0.142809 -1.536714 15 1 0 1.184661 2.007101 -0.233385 16 1 0 0.908099 1.091148 1.232024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5640902 2.2542584 1.8133023 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 219.0332335806 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) = -231.691558124 A.U. after 11 cycles Convg = 0.3305D-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 0.000414679 -0.000401824 0.000272094 2 1 -0.000129695 0.000100746 -0.000041433 3 1 -0.000159129 0.000230126 -0.000152949 4 6 -0.000333156 0.000454379 -0.000419771 5 6 0.000308251 0.000051340 0.000278588 6 1 0.000502216 -0.000089624 0.000041559 7 1 -0.000415968 0.000233049 -0.000198884 8 1 0.000043762 -0.000578346 -0.000006930 9 6 -0.000414942 -0.000402027 -0.000272081 10 1 0.000129706 0.000100748 0.000041453 11 1 0.000159201 0.000230288 0.000153034 12 6 0.000333016 0.000454682 0.000419590 13 6 -0.000308013 0.000051410 -0.000278468 14 1 -0.000502196 -0.000089642 -0.000041551 15 1 0.000415930 0.000233121 0.000198886 16 1 -0.000043661 -0.000578426 0.000006864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578426 RMS 0.000293844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000550675 RMS 0.000221722 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 8 9 DE= -1.19D-04 DEPred=-4.51D-05 R= 2.64D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 3.3978D+00 9.2815D-01 Trust test= 2.64D+00 RLast= 3.09D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00078 0.00379 0.00786 0.01776 0.02399 Eigenvalues --- 0.03152 0.03152 0.03268 0.04080 0.04134 Eigenvalues --- 0.04610 0.05455 0.05580 0.09291 0.09766 Eigenvalues --- 0.12692 0.12802 0.15918 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.21602 0.21968 Eigenvalues --- 0.22000 0.22985 0.26809 0.32533 0.33002 Eigenvalues --- 0.35635 0.35655 0.35696 0.36099 0.36502 Eigenvalues --- 0.36627 0.36676 0.36810 0.37182 0.37362 Eigenvalues --- 0.62028 0.62444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.90220996D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19280 -0.32943 0.33098 0.19989 -0.39424 Iteration 1 RMS(Cart)= 0.05391578 RMS(Int)= 0.00111557 Iteration 2 RMS(Cart)= 0.00151782 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 -0.00003 -0.00014 -0.00014 -0.00028 2.02811 R2 2.03018 0.00014 0.00071 0.00009 0.00079 2.03097 R3 2.48618 -0.00005 -0.00004 -0.00059 -0.00063 2.48554 R4 2.85016 -0.00049 0.00057 -0.00251 -0.00193 2.84822 R5 2.03499 -0.00001 0.00007 0.00016 0.00023 2.03521 R6 2.05312 0.00032 0.00098 -0.00001 0.00098 2.05410 R7 2.04999 0.00001 0.00024 0.00010 0.00034 2.05034 R8 2.93436 -0.00014 -0.00386 0.00085 -0.00301 2.93135 R9 2.02839 -0.00003 -0.00014 -0.00014 -0.00028 2.02811 R10 2.03018 0.00014 0.00071 0.00009 0.00079 2.03097 R11 2.48618 -0.00005 -0.00004 -0.00059 -0.00063 2.48554 R12 2.85016 -0.00049 0.00057 -0.00251 -0.00194 2.84822 R13 2.03499 -0.00001 0.00007 0.00016 0.00023 2.03522 R14 2.05312 0.00032 0.00098 -0.00001 0.00098 2.05410 R15 2.04999 0.00001 0.00024 0.00010 0.00034 2.05034 A1 2.02946 0.00005 0.00019 0.00001 0.00018 2.02964 A2 2.12600 0.00010 0.00082 0.00022 0.00103 2.12704 A3 2.12767 -0.00015 -0.00096 -0.00020 -0.00117 2.12650 A4 2.18110 0.00005 0.00137 -0.00143 -0.00002 2.18108 A5 2.08813 0.00017 0.00129 0.00114 0.00247 2.09060 A6 2.01395 -0.00023 -0.00277 0.00029 -0.00245 2.01150 A7 1.90599 0.00010 0.00253 -0.00090 0.00160 1.90759 A8 1.92399 -0.00009 -0.00622 0.00195 -0.00424 1.91975 A9 1.95957 -0.00055 -0.00672 -0.00099 -0.00773 1.95183 A10 1.87482 -0.00003 0.00205 -0.00026 0.00177 1.87660 A11 1.88559 0.00037 0.00811 -0.00036 0.00772 1.89331 A12 1.91155 0.00023 0.00098 0.00054 0.00148 1.91303 A13 2.02946 0.00005 0.00019 0.00001 0.00018 2.02964 A14 2.12600 0.00010 0.00082 0.00022 0.00104 2.12704 A15 2.12768 -0.00015 -0.00096 -0.00020 -0.00117 2.12650 A16 2.18110 0.00005 0.00137 -0.00143 -0.00002 2.18108 A17 2.08813 0.00017 0.00129 0.00114 0.00247 2.09060 A18 2.01395 -0.00023 -0.00277 0.00029 -0.00245 2.01150 A19 1.95957 -0.00055 -0.00672 -0.00100 -0.00774 1.95183 A20 1.88559 0.00038 0.00811 -0.00036 0.00772 1.89331 A21 1.91155 0.00023 0.00098 0.00054 0.00148 1.91303 A22 1.90599 0.00010 0.00253 -0.00090 0.00160 1.90759 A23 1.92399 -0.00009 -0.00622 0.00195 -0.00424 1.91975 A24 1.87482 -0.00003 0.00205 -0.00026 0.00177 1.87660 D1 3.14029 0.00006 -0.00218 0.00153 -0.00066 3.13963 D2 -0.00630 0.00023 0.00734 0.00137 0.00872 0.00242 D3 0.00966 -0.00032 -0.00659 -0.00217 -0.00877 0.00089 D4 -3.13693 -0.00014 0.00293 -0.00233 0.00061 -3.13632 D5 2.11141 -0.00016 -0.07332 -0.00288 -0.07621 2.03520 D6 0.05553 -0.00013 -0.07368 -0.00316 -0.07683 -0.02130 D7 -2.08086 0.00002 -0.06580 -0.00456 -0.07039 -2.15125 D8 -1.02538 -0.00033 -0.08250 -0.00272 -0.08522 -1.11060 D9 -3.08126 -0.00030 -0.08287 -0.00301 -0.08584 3.11609 D10 1.06555 -0.00015 -0.07498 -0.00441 -0.07941 0.98614 D11 1.13601 -0.00018 0.00540 0.00079 0.00615 1.14216 D12 -3.04441 -0.00015 0.00966 -0.00119 0.00846 -3.03595 D13 -1.00741 0.00015 0.01718 -0.00141 0.01576 -0.99164 D14 -3.04440 -0.00015 0.00966 -0.00119 0.00845 -3.03595 D15 -0.94164 -0.00012 0.01392 -0.00316 0.01076 -0.93087 D16 1.09536 0.00018 0.02143 -0.00338 0.01807 1.11344 D17 -1.00740 0.00015 0.01718 -0.00141 0.01576 -0.99164 D18 1.09536 0.00018 0.02143 -0.00339 0.01807 1.11344 D19 3.13236 0.00049 0.02895 -0.00361 0.02538 -3.12544 D20 3.14029 0.00006 -0.00218 0.00153 -0.00066 3.13963 D21 -0.00630 0.00023 0.00734 0.00137 0.00872 0.00242 D22 0.00967 -0.00032 -0.00659 -0.00217 -0.00877 0.00089 D23 -3.13693 -0.00014 0.00293 -0.00233 0.00061 -3.13632 D24 -2.08087 0.00002 -0.06582 -0.00456 -0.07040 -2.15127 D25 2.11139 -0.00016 -0.07333 -0.00287 -0.07622 2.03517 D26 0.05552 -0.00013 -0.07370 -0.00316 -0.07684 -0.02132 D27 1.06554 -0.00015 -0.07500 -0.00441 -0.07942 0.98612 D28 -1.02539 -0.00033 -0.08252 -0.00272 -0.08524 -1.11062 D29 -3.08126 -0.00030 -0.08289 -0.00300 -0.08586 3.11607 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.180999 0.001800 NO RMS Displacement 0.053720 0.001200 NO Predicted change in Energy=-1.174822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108492 -1.004875 -0.554982 2 1 0 -2.664833 -1.826600 -0.146242 3 1 0 -2.056322 -0.951798 -1.627144 4 6 0 -1.520404 -0.113858 0.213288 5 6 0 -0.721594 1.063302 -0.284597 6 1 0 -1.590069 -0.201777 1.284420 7 1 0 -1.211927 1.984539 0.019412 8 1 0 -0.685312 1.055038 -1.368950 9 6 0 2.108673 -1.004506 0.554998 10 1 0 2.665147 -1.826151 0.146279 11 1 0 2.056512 -0.951400 1.627160 12 6 0 1.520421 -0.113617 -0.213293 13 6 0 0.721421 1.063425 0.284564 14 1 0 1.590081 -0.201561 -1.284423 15 1 0 1.211606 1.984735 -0.019465 16 1 0 0.685140 1.055180 1.368918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073227 0.000000 3 H 1.074743 1.824455 0.000000 4 C 1.315293 2.091044 2.092019 0.000000 5 C 2.504785 3.485234 2.764880 1.507214 0.000000 6 H 2.072951 2.417015 3.042553 1.076989 2.194649 7 H 3.173382 4.082053 3.470767 2.129793 1.086981 8 H 2.632722 3.703695 2.444120 2.137095 1.084992 9 C 4.360795 4.894276 4.702309 3.752362 3.604325 10 H 4.894271 5.338002 5.118769 4.522751 4.472651 11 H 4.702325 5.118792 5.244608 3.936349 3.928322 12 C 3.752346 4.522738 3.936320 3.070601 2.533151 13 C 3.604318 4.472645 3.928309 2.533151 1.551204 14 H 3.854457 4.694731 3.738525 3.453397 2.818399 15 H 4.499732 5.437750 4.678377 3.452846 2.157914 16 H 3.968576 4.671476 4.529897 2.750738 2.170962 6 7 8 9 10 6 H 0.000000 7 H 2.554059 0.000000 8 H 3.072221 1.751811 0.000000 9 C 3.854493 4.499737 3.968583 0.000000 10 H 4.694765 5.437754 4.671483 1.073227 0.000000 11 H 3.738577 4.678386 4.529909 1.074743 1.824455 12 C 3.453413 3.452845 2.750738 1.315293 2.091044 13 C 2.818409 2.157914 2.170962 2.504784 3.485233 14 H 4.088069 3.785534 2.600693 2.072952 2.417016 15 H 3.785542 2.423845 2.506739 3.173374 4.082047 16 H 2.600703 2.506739 3.061709 2.632721 3.703694 11 12 13 14 15 11 H 0.000000 12 C 2.092019 0.000000 13 C 2.764879 1.507213 0.000000 14 H 3.042554 1.076989 2.194649 0.000000 15 H 3.470754 2.129793 1.086981 2.554066 0.000000 16 H 2.444119 2.137094 1.084992 3.072220 1.751812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171922 -0.992944 -0.191996 2 1 0 -2.651559 -1.814627 0.304594 3 1 0 -2.301036 -0.939862 -1.257634 4 6 0 -1.462789 -0.101983 0.466270 5 6 0 -0.759127 1.075115 -0.159024 6 1 0 -1.351097 -0.189906 1.533837 7 1 0 -1.191190 1.996391 0.223206 8 1 0 -0.905960 1.066859 -1.234002 9 6 0 2.171933 -0.992934 0.192000 10 1 0 2.651568 -1.814621 -0.304585 11 1 0 2.301065 -0.939833 1.257635 12 6 0 1.462782 -0.101989 -0.466268 13 6 0 0.759123 1.075114 0.159019 14 1 0 1.351071 -0.189929 -1.533832 15 1 0 1.191189 1.996387 -0.223217 16 1 0 0.905956 1.066863 1.233997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7136402 2.2027296 1.7926182 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 218.9118350927 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) = -231.691653627 A.U. after 10 cycles Convg = 0.8854D-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 -0.000334194 -0.000271210 -0.000291386 2 1 -0.000081344 0.000010430 0.000035789 3 1 0.000039554 -0.000054832 0.000113761 4 6 0.000069192 -0.000275982 0.000280502 5 6 0.000048666 0.000480551 0.000351889 6 1 -0.000163860 -0.000092035 -0.000125309 7 1 0.000092551 0.000023803 -0.000031715 8 1 0.000105567 0.000179373 0.000090105 9 6 0.000334326 -0.000271138 0.000291359 10 1 0.000081327 0.000010437 -0.000035801 11 1 -0.000039580 -0.000054889 -0.000113804 12 6 -0.000069068 -0.000276327 -0.000280567 13 6 -0.000048882 0.000480574 -0.000351795 14 1 0.000164031 -0.000092023 0.000125360 15 1 -0.000092721 0.000023786 0.000031708 16 1 -0.000105565 0.000179483 -0.000090095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480574 RMS 0.000196342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000788264 RMS 0.000222818 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 8 9 10 DE= -9.55D-05 DEPred=-1.17D-04 R= 8.13D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.3978D+00 8.3762D-01 Trust test= 8.13D-01 RLast= 2.79D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00120 0.00393 0.00786 0.01779 0.02393 Eigenvalues --- 0.03152 0.03152 0.03245 0.04061 0.04183 Eigenvalues --- 0.04632 0.05446 0.05559 0.09237 0.09718 Eigenvalues --- 0.12704 0.12753 0.15939 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.21509 0.21961 Eigenvalues --- 0.22000 0.22977 0.26325 0.32533 0.33225 Eigenvalues --- 0.35635 0.35655 0.35655 0.36027 0.36502 Eigenvalues --- 0.36616 0.36676 0.36786 0.37182 0.37400 Eigenvalues --- 0.62028 0.62327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.45107424D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85314 0.28480 0.13778 -0.24593 -0.02978 Iteration 1 RMS(Cart)= 0.04291560 RMS(Int)= 0.00066875 Iteration 2 RMS(Cart)= 0.00094134 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02811 0.00005 -0.00002 0.00011 0.00009 2.02820 R2 2.03097 -0.00011 -0.00008 -0.00011 -0.00018 2.03079 R3 2.48554 0.00046 -0.00002 0.00070 0.00068 2.48622 R4 2.84822 0.00079 0.00040 0.00156 0.00196 2.85018 R5 2.03521 -0.00011 0.00009 -0.00036 -0.00026 2.03495 R6 2.05410 -0.00003 -0.00018 0.00048 0.00030 2.05440 R7 2.05034 -0.00009 0.00024 -0.00028 -0.00004 2.05029 R8 2.93135 0.00005 -0.00162 -0.00039 -0.00201 2.92934 R9 2.02811 0.00005 -0.00002 0.00011 0.00009 2.02820 R10 2.03097 -0.00011 -0.00008 -0.00011 -0.00018 2.03079 R11 2.48554 0.00046 -0.00002 0.00070 0.00068 2.48622 R12 2.84822 0.00079 0.00040 0.00156 0.00196 2.85018 R13 2.03522 -0.00011 0.00009 -0.00036 -0.00026 2.03495 R14 2.05410 -0.00003 -0.00018 0.00048 0.00030 2.05440 R15 2.05034 -0.00009 0.00024 -0.00028 -0.00004 2.05029 A1 2.02964 0.00000 -0.00034 0.00026 -0.00008 2.02956 A2 2.12704 -0.00004 -0.00041 0.00003 -0.00038 2.12666 A3 2.12650 0.00003 0.00076 -0.00030 0.00045 2.12696 A4 2.18108 0.00019 0.00065 0.00022 0.00084 2.18192 A5 2.09060 -0.00028 -0.00068 -0.00079 -0.00149 2.08910 A6 2.01150 0.00009 0.00012 0.00057 0.00066 2.01216 A7 1.90759 -0.00009 -0.00114 0.00103 -0.00011 1.90748 A8 1.91975 -0.00011 0.00004 -0.00091 -0.00088 1.91887 A9 1.95183 0.00063 0.00554 -0.00025 0.00529 1.95713 A10 1.87660 0.00005 -0.00050 -0.00092 -0.00142 1.87518 A11 1.89331 -0.00023 -0.00404 0.00209 -0.00195 1.89136 A12 1.91303 -0.00028 -0.00019 -0.00102 -0.00121 1.91182 A13 2.02964 0.00000 -0.00034 0.00026 -0.00008 2.02956 A14 2.12704 -0.00004 -0.00041 0.00003 -0.00038 2.12666 A15 2.12650 0.00003 0.00076 -0.00030 0.00045 2.12696 A16 2.18108 0.00019 0.00065 0.00022 0.00084 2.18192 A17 2.09060 -0.00028 -0.00068 -0.00079 -0.00149 2.08910 A18 2.01150 0.00009 0.00012 0.00057 0.00066 2.01216 A19 1.95183 0.00063 0.00554 -0.00025 0.00529 1.95713 A20 1.89331 -0.00023 -0.00404 0.00209 -0.00195 1.89136 A21 1.91303 -0.00028 -0.00019 -0.00102 -0.00121 1.91182 A22 1.90759 -0.00009 -0.00114 0.00103 -0.00011 1.90748 A23 1.91975 -0.00011 0.00004 -0.00091 -0.00088 1.91887 A24 1.87660 0.00005 -0.00050 -0.00092 -0.00142 1.87518 D1 3.13963 0.00012 0.00611 0.00084 0.00695 -3.13660 D2 0.00242 0.00001 -0.00188 0.00079 -0.00109 0.00133 D3 0.00089 0.00011 0.00620 0.00139 0.00760 0.00849 D4 -3.13632 0.00000 -0.00180 0.00135 -0.00045 -3.13677 D5 2.03520 -0.00009 -0.03123 -0.00550 -0.03672 1.99847 D6 -0.02130 -0.00004 -0.02995 -0.00446 -0.03442 -0.05572 D7 -2.15125 -0.00003 -0.03351 -0.00235 -0.03586 -2.18711 D8 -1.11060 0.00002 -0.02355 -0.00545 -0.02900 -1.13960 D9 3.11609 0.00007 -0.02227 -0.00442 -0.02669 3.08940 D10 0.98614 0.00008 -0.02583 -0.00231 -0.02813 0.95801 D11 1.14216 -0.00008 -0.03040 -0.00885 -0.03923 1.10293 D12 -3.03595 0.00005 -0.03102 -0.00633 -0.03735 -3.07330 D13 -0.99164 -0.00017 -0.03402 -0.00681 -0.04084 -1.03248 D14 -3.03595 0.00005 -0.03102 -0.00633 -0.03735 -3.07330 D15 -0.93087 0.00019 -0.03165 -0.00382 -0.03547 -0.96634 D16 1.11344 -0.00003 -0.03465 -0.00430 -0.03895 1.07448 D17 -0.99164 -0.00017 -0.03402 -0.00681 -0.04083 -1.03248 D18 1.11344 -0.00003 -0.03465 -0.00430 -0.03895 1.07448 D19 -3.12544 -0.00026 -0.03765 -0.00478 -0.04244 3.11531 D20 3.13963 0.00012 0.00611 0.00084 0.00696 -3.13660 D21 0.00242 0.00001 -0.00188 0.00079 -0.00109 0.00133 D22 0.00089 0.00011 0.00620 0.00139 0.00760 0.00849 D23 -3.13632 0.00000 -0.00180 0.00135 -0.00045 -3.13677 D24 -2.15127 -0.00003 -0.03352 -0.00234 -0.03586 -2.18713 D25 2.03517 -0.00009 -0.03124 -0.00549 -0.03673 1.99845 D26 -0.02132 -0.00004 -0.02996 -0.00445 -0.03442 -0.05574 D27 0.98612 0.00008 -0.02583 -0.00230 -0.02813 0.95798 D28 -1.11062 0.00002 -0.02355 -0.00545 -0.02900 -1.13962 D29 3.11607 0.00007 -0.02228 -0.00441 -0.02669 3.08937 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.118168 0.001800 NO RMS Displacement 0.042777 0.001200 NO Predicted change in Energy=-1.465110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139460 -0.988856 -0.578391 2 1 0 -2.693990 -1.817479 -0.181152 3 1 0 -2.118854 -0.899543 -1.649121 4 6 0 -1.516422 -0.132399 0.202151 5 6 0 -0.723714 1.057645 -0.277678 6 1 0 -1.556554 -0.257737 1.270929 7 1 0 -1.215329 1.971261 0.047125 8 1 0 -0.696233 1.071073 -1.362216 9 6 0 2.139639 -0.988482 0.578407 10 1 0 2.694304 -1.817024 0.181188 11 1 0 2.119036 -0.899136 1.649134 12 6 0 1.516442 -0.132159 -0.202154 13 6 0 0.723541 1.057768 0.277646 14 1 0 1.556576 -0.257528 -1.270928 15 1 0 1.215008 1.971456 -0.047179 16 1 0 0.696057 1.071218 1.362183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073275 0.000000 3 H 1.074646 1.824368 0.000000 4 C 1.315652 2.091191 2.092520 0.000000 5 C 2.506577 3.486781 2.767283 1.508253 0.000000 6 H 2.072269 2.415594 3.042168 1.076850 2.195913 7 H 3.163476 4.073463 3.454725 2.130745 1.087141 8 H 2.634500 3.705358 2.447345 2.137358 1.084969 9 C 4.432704 4.962674 4.806719 3.773755 3.621921 10 H 4.962670 5.400463 5.230516 4.535264 4.489669 11 H 4.806735 5.230537 5.370121 3.987255 3.952572 12 C 3.773738 4.535248 3.987226 3.059694 2.537644 13 C 3.621911 4.489661 3.952557 2.537643 1.550140 14 H 3.830813 4.657078 3.750201 3.410123 2.813530 15 H 4.505340 5.445571 4.682253 3.456744 2.155649 16 H 4.006231 4.713690 4.568980 2.772983 2.169120 6 7 8 9 10 6 H 0.000000 7 H 2.565650 0.000000 8 H 3.072350 1.751011 0.000000 9 C 3.830850 4.505346 4.006239 0.000000 10 H 4.657114 5.445577 4.713697 1.073275 0.000000 11 H 3.750252 4.682264 4.568992 1.074646 1.824368 12 C 3.410138 3.456745 2.772984 1.315652 2.091191 13 C 2.813538 2.155650 2.169120 2.506578 3.486781 14 H 4.019032 3.793181 2.616995 2.072269 2.415594 15 H 3.793186 2.432166 2.488545 3.163468 4.073456 16 H 2.617003 2.488544 3.059546 2.634501 3.705359 11 12 13 14 15 11 H 0.000000 12 C 2.092520 0.000000 13 C 2.767284 1.508253 0.000000 14 H 3.042168 1.076850 2.195913 0.000000 15 H 3.454713 2.130745 1.087141 2.565658 0.000000 16 H 2.447346 2.137358 1.084969 3.072350 1.751011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208450 -0.975146 -0.186915 2 1 0 -2.683173 -1.803726 0.302995 3 1 0 -2.379429 -0.885826 -1.244105 4 6 0 -1.455937 -0.118747 0.469777 5 6 0 -0.761590 1.071236 -0.143940 6 1 0 -1.304522 -0.244090 1.528536 7 1 0 -1.187204 1.984890 0.263448 8 1 0 -0.928277 1.084671 -1.215944 9 6 0 2.208462 -0.975134 0.186918 10 1 0 2.683184 -1.803718 -0.302985 11 1 0 2.379458 -0.885796 1.244105 12 6 0 1.455930 -0.118753 -0.469775 13 6 0 0.761585 1.071235 0.143934 14 1 0 1.304497 -0.244116 -1.528528 15 1 0 1.187200 1.984885 -0.263461 16 1 0 0.928271 1.084678 1.215938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8076026 2.1639278 1.7728150 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 218.6073058359 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) = -231.691658471 A.U. after 10 cycles Convg = 0.4115D-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 0.000136227 -0.000053333 -0.000160177 2 1 0.000000513 0.000023259 0.000035260 3 1 -0.000001963 0.000013593 0.000014778 4 6 -0.000070037 0.000050959 0.000402841 5 6 -0.000060917 0.000072728 -0.000354533 6 1 -0.000026293 -0.000038413 -0.000016627 7 1 0.000034649 -0.000087656 -0.000023286 8 1 -0.000031243 0.000018804 -0.000031054 9 6 -0.000136334 -0.000053394 0.000160242 10 1 -0.000000522 0.000023256 -0.000035266 11 1 0.000001995 0.000013600 -0.000014785 12 6 0.000070052 0.000050986 -0.000402949 13 6 0.000060861 0.000072842 0.000354573 14 1 0.000026363 -0.000038366 0.000016646 15 1 -0.000034642 -0.000087692 0.000023264 16 1 0.000031292 0.000018828 0.000031072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402949 RMS 0.000123826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000312510 RMS 0.000085537 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 8 9 10 11 DE= -4.84D-06 DEPred=-1.47D-05 R= 3.31D-01 Trust test= 3.31D-01 RLast= 1.62D-01 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00159 0.00396 0.00786 0.01778 0.02412 Eigenvalues --- 0.03152 0.03152 0.03236 0.03960 0.04151 Eigenvalues --- 0.04646 0.05442 0.05584 0.09282 0.09772 Eigenvalues --- 0.12697 0.12786 0.15941 0.15949 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21600 0.21965 Eigenvalues --- 0.22000 0.23093 0.26977 0.32533 0.33289 Eigenvalues --- 0.35635 0.35652 0.35655 0.36136 0.36502 Eigenvalues --- 0.36631 0.36676 0.36867 0.37182 0.37430 Eigenvalues --- 0.62028 0.62412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.63711221D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59489 0.26280 0.10618 0.02216 0.01398 Iteration 1 RMS(Cart)= 0.02791653 RMS(Int)= 0.00030143 Iteration 2 RMS(Cart)= 0.00042305 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02820 -0.00001 -0.00001 0.00002 0.00002 2.02821 R2 2.03079 -0.00001 -0.00002 -0.00007 -0.00009 2.03070 R3 2.48622 0.00001 -0.00023 0.00023 0.00000 2.48622 R4 2.85018 0.00007 -0.00052 0.00058 0.00006 2.85025 R5 2.03495 -0.00001 0.00009 -0.00011 -0.00002 2.03494 R6 2.05440 -0.00010 -0.00031 -0.00006 -0.00037 2.05403 R7 2.05029 0.00003 -0.00004 0.00000 -0.00005 2.05025 R8 2.92934 0.00007 0.00156 0.00007 0.00163 2.93097 R9 2.02820 -0.00001 -0.00001 0.00002 0.00002 2.02821 R10 2.03079 -0.00001 -0.00002 -0.00007 -0.00009 2.03070 R11 2.48622 0.00001 -0.00023 0.00023 0.00000 2.48622 R12 2.85018 0.00007 -0.00052 0.00058 0.00006 2.85025 R13 2.03495 -0.00001 0.00009 -0.00011 -0.00002 2.03494 R14 2.05440 -0.00010 -0.00031 -0.00006 -0.00037 2.05403 R15 2.05029 0.00003 -0.00004 0.00000 -0.00005 2.05025 A1 2.02956 0.00003 0.00002 0.00017 0.00019 2.02976 A2 2.12666 -0.00005 0.00007 -0.00020 -0.00013 2.12653 A3 2.12696 0.00001 -0.00010 0.00004 -0.00006 2.12690 A4 2.18192 -0.00020 -0.00030 -0.00031 -0.00060 2.18132 A5 2.08910 0.00005 0.00035 -0.00026 0.00010 2.08920 A6 2.01216 0.00015 -0.00007 0.00057 0.00051 2.01267 A7 1.90748 0.00005 0.00001 0.00004 0.00005 1.90753 A8 1.91887 0.00013 0.00081 0.00019 0.00101 1.91988 A9 1.95713 -0.00031 -0.00168 -0.00007 -0.00175 1.95537 A10 1.87518 -0.00005 0.00054 -0.00022 0.00032 1.87550 A11 1.89136 0.00012 0.00024 0.00013 0.00036 1.89172 A12 1.91182 0.00008 0.00016 -0.00008 0.00009 1.91190 A13 2.02956 0.00003 0.00002 0.00017 0.00019 2.02976 A14 2.12666 -0.00005 0.00007 -0.00020 -0.00013 2.12653 A15 2.12696 0.00001 -0.00010 0.00004 -0.00006 2.12690 A16 2.18192 -0.00020 -0.00030 -0.00031 -0.00060 2.18132 A17 2.08910 0.00005 0.00035 -0.00026 0.00010 2.08920 A18 2.01216 0.00015 -0.00007 0.00057 0.00051 2.01267 A19 1.95713 -0.00031 -0.00168 -0.00007 -0.00175 1.95537 A20 1.89136 0.00012 0.00024 0.00013 0.00036 1.89172 A21 1.91182 0.00008 0.00016 -0.00008 0.00009 1.91190 A22 1.90748 0.00005 0.00001 0.00004 0.00005 1.90753 A23 1.91887 0.00013 0.00081 0.00019 0.00101 1.91988 A24 1.87518 -0.00005 0.00054 -0.00022 0.00032 1.87550 D1 -3.13660 -0.00001 -0.00367 0.00143 -0.00223 -3.13884 D2 0.00133 0.00004 -0.00042 0.00149 0.00106 0.00239 D3 0.00849 -0.00003 -0.00278 -0.00048 -0.00326 0.00522 D4 -3.13677 0.00001 0.00046 -0.00043 0.00004 -3.13673 D5 1.99847 0.00008 0.02841 -0.00006 0.02836 2.02683 D6 -0.05572 0.00004 0.02727 0.00007 0.02735 -0.02837 D7 -2.18711 0.00006 0.02764 0.00009 0.02772 -2.15938 D8 -1.13960 0.00004 0.02530 -0.00011 0.02519 -1.11441 D9 3.08940 0.00000 0.02416 0.00002 0.02418 3.11358 D10 0.95801 0.00002 0.02452 0.00003 0.02455 0.98256 D11 1.10293 0.00007 0.01881 0.00143 0.02024 1.12317 D12 -3.07330 0.00001 0.01793 0.00152 0.01945 -3.05385 D13 -1.03248 0.00006 0.01880 0.00129 0.02008 -1.01240 D14 -3.07330 0.00001 0.01793 0.00152 0.01945 -3.05385 D15 -0.96634 -0.00005 0.01704 0.00161 0.01865 -0.94769 D16 1.07448 0.00000 0.01791 0.00138 0.01929 1.09377 D17 -1.03248 0.00006 0.01880 0.00129 0.02008 -1.01239 D18 1.07448 0.00000 0.01791 0.00138 0.01929 1.09377 D19 3.11531 0.00006 0.01878 0.00114 0.01992 3.13523 D20 -3.13660 -0.00001 -0.00367 0.00143 -0.00223 -3.13884 D21 0.00133 0.00004 -0.00042 0.00149 0.00106 0.00239 D22 0.00849 -0.00003 -0.00278 -0.00048 -0.00326 0.00523 D23 -3.13677 0.00001 0.00046 -0.00043 0.00003 -3.13673 D24 -2.18713 0.00006 0.02764 0.00009 0.02773 -2.15940 D25 1.99845 0.00008 0.02841 -0.00005 0.02836 2.02681 D26 -0.05574 0.00004 0.02728 0.00008 0.02736 -0.02838 D27 0.95798 0.00002 0.02452 0.00004 0.02456 0.98255 D28 -1.13962 0.00004 0.02530 -0.00010 0.02519 -1.11443 D29 3.08937 0.00000 0.02416 0.00003 0.02419 3.11356 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.083217 0.001800 NO RMS Displacement 0.028024 0.001200 NO Predicted change in Energy=-9.027445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118228 -1.000465 -0.563975 2 1 0 -2.675179 -1.824250 -0.160091 3 1 0 -2.074820 -0.935006 -1.635698 4 6 0 -1.519642 -0.121217 0.210338 5 6 0 -0.723338 1.062225 -0.279857 6 1 0 -1.582106 -0.222785 1.280558 7 1 0 -1.213019 1.979995 0.035359 8 1 0 -0.692887 1.065468 -1.364368 9 6 0 2.118407 -1.000095 0.563993 10 1 0 2.675492 -1.823799 0.160129 11 1 0 2.074999 -0.934610 1.635714 12 6 0 1.519662 -0.120974 -0.210342 13 6 0 0.723164 1.062349 0.279823 14 1 0 1.582132 -0.222566 -1.280559 15 1 0 1.212697 1.980192 -0.035415 16 1 0 0.692713 1.065614 1.364335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074598 1.824445 0.000000 4 C 1.315653 2.091126 2.092445 0.000000 5 C 2.506218 3.486512 2.766540 1.508285 0.000000 6 H 2.072321 2.415569 3.042134 1.076842 2.196275 7 H 3.172025 4.080244 3.468770 2.130663 1.086946 8 H 2.634446 3.705433 2.446479 2.138094 1.084944 9 C 4.384220 4.917519 4.735613 3.759374 3.611199 10 H 4.917516 5.360244 5.155620 4.527743 4.480487 11 H 4.735623 5.155634 5.284235 3.951550 3.935410 12 C 3.759363 4.527733 3.951530 3.068280 2.536896 13 C 3.611192 4.480482 3.935400 2.536895 1.551003 14 H 3.848543 4.684606 3.742591 3.442970 2.822637 15 H 4.500972 5.441038 4.676222 3.455718 2.156535 16 H 3.986032 4.692322 4.545539 2.763112 2.169925 6 7 8 9 10 6 H 0.000000 7 H 2.557143 0.000000 8 H 3.073425 1.751038 0.000000 9 C 3.848567 4.500977 3.986038 0.000000 10 H 4.684629 5.441042 4.692327 1.073284 0.000000 11 H 3.742626 4.676230 4.545547 1.074598 1.824445 12 C 3.442980 3.455718 2.763113 1.315653 2.091126 13 C 2.822642 2.156535 2.169926 2.506219 3.486512 14 H 4.070838 3.794178 2.615676 2.072321 2.415568 15 H 3.794181 2.426749 2.496815 3.172020 4.080240 16 H 2.615682 2.496815 3.060344 2.634446 3.705434 11 12 13 14 15 11 H 0.000000 12 C 2.092445 0.000000 13 C 2.766540 1.508285 0.000000 14 H 3.042134 1.076842 2.196275 0.000000 15 H 3.468761 2.130663 1.086946 2.557148 0.000000 16 H 2.446479 2.138094 1.084944 3.073425 1.751038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183685 -0.987658 -0.191954 2 1 0 -2.663100 -1.811402 0.301550 3 1 0 -2.324901 -0.922192 -1.255219 4 6 0 -1.460984 -0.108467 0.468100 5 6 0 -0.760557 1.074914 -0.151525 6 1 0 -1.338803 -0.210041 1.533155 7 1 0 -1.188779 1.992721 0.243071 8 1 0 -0.916738 1.078165 -1.225164 9 6 0 2.183694 -0.987650 0.191956 10 1 0 2.663108 -1.811396 -0.301544 11 1 0 2.324920 -0.922172 1.255219 12 6 0 1.460979 -0.108471 -0.468098 13 6 0 0.760552 1.074913 0.151522 14 1 0 1.338787 -0.210057 -1.533151 15 1 0 1.188776 1.992718 -0.243079 16 1 0 0.916733 1.078169 1.225160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7359986 2.1893502 1.7851441 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 218.7477543011 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) = -231.691666790 A.U. after 10 cycles Convg = 0.4574D-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 -0.000046360 0.000035673 -0.000019955 2 1 0.000018229 -0.000011034 0.000006546 3 1 0.000009976 -0.000003150 0.000007530 4 6 0.000019440 -0.000025320 -0.000019682 5 6 0.000056712 0.000018933 0.000028942 6 1 0.000002980 0.000010367 -0.000007544 7 1 -0.000007555 -0.000000918 0.000010015 8 1 -0.000011794 -0.000024574 0.000004530 9 6 0.000046312 0.000035662 0.000019965 10 1 -0.000018239 -0.000011048 -0.000006546 11 1 -0.000009969 -0.000003148 -0.000007533 12 6 -0.000019430 -0.000025300 0.000019676 13 6 -0.000056720 0.000018948 -0.000028917 14 1 -0.000002944 0.000010398 0.000007544 15 1 0.000007536 -0.000000926 -0.000010043 16 1 0.000011827 -0.000024565 -0.000004530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056720 RMS 0.000021789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042569 RMS 0.000012679 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 8 9 10 11 12 DE= -8.32D-06 DEPred=-9.03D-06 R= 9.22D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.3978D+00 3.2582D-01 Trust test= 9.22D-01 RLast= 1.09D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00169 0.00399 0.00786 0.01778 0.02423 Eigenvalues --- 0.03152 0.03152 0.03258 0.04161 0.04170 Eigenvalues --- 0.04771 0.05445 0.05615 0.09265 0.09849 Eigenvalues --- 0.12758 0.12776 0.15838 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.21636 0.21963 Eigenvalues --- 0.22000 0.23101 0.27088 0.32533 0.33432 Eigenvalues --- 0.35635 0.35637 0.35655 0.36134 0.36502 Eigenvalues --- 0.36634 0.36676 0.36900 0.37182 0.37438 Eigenvalues --- 0.62028 0.62382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.17821733D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.18036 0.04430 0.01447 0.00292 Iteration 1 RMS(Cart)= 0.00328527 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 -0.00001 0.00001 0.00000 2.02821 R2 2.03070 -0.00001 0.00002 -0.00003 -0.00001 2.03069 R3 2.48622 0.00000 -0.00004 0.00004 0.00000 2.48622 R4 2.85025 -0.00002 -0.00010 0.00010 -0.00001 2.85024 R5 2.03494 -0.00001 0.00002 -0.00004 -0.00002 2.03492 R6 2.05403 0.00001 0.00005 -0.00002 0.00003 2.05406 R7 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R8 2.93097 -0.00004 -0.00020 -0.00013 -0.00033 2.93064 R9 2.02821 0.00000 -0.00001 0.00001 0.00000 2.02821 R10 2.03070 -0.00001 0.00002 -0.00003 -0.00001 2.03069 R11 2.48622 0.00000 -0.00004 0.00004 0.00000 2.48622 R12 2.85025 -0.00002 -0.00010 0.00010 -0.00001 2.85024 R13 2.03494 -0.00001 0.00002 -0.00004 -0.00002 2.03492 R14 2.05403 0.00001 0.00005 -0.00002 0.00003 2.05406 R15 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 A1 2.02976 0.00001 -0.00005 0.00008 0.00004 2.02979 A2 2.12653 -0.00001 0.00004 -0.00009 -0.00005 2.12648 A3 2.12690 0.00000 0.00000 0.00001 0.00001 2.12691 A4 2.18132 -0.00001 0.00010 -0.00012 -0.00002 2.18129 A5 2.08920 0.00001 0.00003 0.00001 0.00005 2.08925 A6 2.01267 -0.00001 -0.00014 0.00011 -0.00003 2.01264 A7 1.90753 0.00000 -0.00002 -0.00001 -0.00003 1.90750 A8 1.91988 -0.00003 -0.00013 -0.00015 -0.00028 1.91960 A9 1.95537 0.00003 0.00019 -0.00006 0.00013 1.95551 A10 1.87550 0.00001 0.00000 0.00005 0.00005 1.87555 A11 1.89172 -0.00001 -0.00006 0.00009 0.00003 1.89175 A12 1.91190 0.00001 0.00002 0.00008 0.00010 1.91200 A13 2.02976 0.00001 -0.00005 0.00008 0.00004 2.02979 A14 2.12653 -0.00001 0.00004 -0.00009 -0.00005 2.12648 A15 2.12690 0.00000 0.00000 0.00001 0.00001 2.12691 A16 2.18132 -0.00001 0.00010 -0.00012 -0.00002 2.18129 A17 2.08920 0.00001 0.00003 0.00001 0.00005 2.08925 A18 2.01267 -0.00001 -0.00014 0.00011 -0.00003 2.01264 A19 1.95537 0.00003 0.00019 -0.00006 0.00013 1.95551 A20 1.89172 -0.00001 -0.00006 0.00009 0.00003 1.89175 A21 1.91190 0.00001 0.00002 0.00008 0.00010 1.91200 A22 1.90753 0.00000 -0.00002 -0.00001 -0.00003 1.90750 A23 1.91988 -0.00003 -0.00013 -0.00015 -0.00028 1.91960 A24 1.87550 0.00001 0.00000 0.00005 0.00005 1.87555 D1 -3.13884 -0.00002 0.00006 -0.00013 -0.00007 -3.13891 D2 0.00239 -0.00002 -0.00031 -0.00018 -0.00048 0.00191 D3 0.00522 0.00001 0.00040 0.00015 0.00055 0.00577 D4 -3.13673 0.00001 0.00003 0.00010 0.00014 -3.13660 D5 2.02683 -0.00001 -0.00320 -0.00012 -0.00332 2.02350 D6 -0.02837 0.00000 -0.00311 -0.00009 -0.00321 -0.03157 D7 -2.15938 -0.00001 -0.00317 -0.00005 -0.00323 -2.16261 D8 -1.11441 -0.00001 -0.00285 -0.00008 -0.00293 -1.11734 D9 3.11358 0.00000 -0.00276 -0.00005 -0.00281 3.11077 D10 0.98256 0.00000 -0.00282 -0.00001 -0.00283 0.97973 D11 1.12317 -0.00002 -0.00235 -0.00030 -0.00265 1.12051 D12 -3.05385 -0.00001 -0.00230 -0.00029 -0.00259 -3.05644 D13 -1.01240 0.00000 -0.00232 -0.00013 -0.00246 -1.01485 D14 -3.05385 -0.00001 -0.00230 -0.00029 -0.00259 -3.05644 D15 -0.94769 -0.00001 -0.00224 -0.00029 -0.00253 -0.95022 D16 1.09377 0.00000 -0.00227 -0.00012 -0.00239 1.09138 D17 -1.01239 0.00000 -0.00232 -0.00013 -0.00246 -1.01485 D18 1.09377 0.00000 -0.00227 -0.00012 -0.00239 1.09138 D19 3.13523 0.00001 -0.00229 0.00004 -0.00226 3.13297 D20 -3.13884 -0.00002 0.00006 -0.00013 -0.00007 -3.13891 D21 0.00239 -0.00002 -0.00031 -0.00018 -0.00048 0.00191 D22 0.00523 0.00001 0.00040 0.00015 0.00055 0.00578 D23 -3.13673 0.00001 0.00003 0.00010 0.00014 -3.13660 D24 -2.15940 -0.00001 -0.00317 -0.00005 -0.00322 -2.16262 D25 2.02681 -0.00001 -0.00321 -0.00012 -0.00332 2.02349 D26 -0.02838 0.00000 -0.00312 -0.00009 -0.00320 -0.03159 D27 0.98255 0.00000 -0.00282 -0.00001 -0.00283 0.97972 D28 -1.11443 -0.00001 -0.00285 -0.00007 -0.00293 -1.11735 D29 3.11356 0.00000 -0.00276 -0.00004 -0.00281 3.11075 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009226 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy=-2.225757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120472 -0.999067 -0.565753 2 1 0 -2.676751 -1.823708 -0.162689 3 1 0 -2.079702 -0.930715 -1.637394 4 6 0 -1.519060 -0.122547 0.209461 5 6 0 -0.723378 1.061815 -0.279510 6 1 0 -1.578796 -0.227022 1.279546 7 1 0 -1.213372 1.978993 0.036990 8 1 0 -0.693509 1.066212 -1.364034 9 6 0 2.120649 -0.998697 0.565771 10 1 0 2.677064 -1.823257 0.162727 11 1 0 2.079877 -0.930319 1.637410 12 6 0 1.519081 -0.122303 -0.209465 13 6 0 0.723205 1.061941 0.279476 14 1 0 1.578825 -0.226802 -1.279547 15 1 0 1.213049 1.979191 -0.037047 16 1 0 0.693336 1.066360 1.364000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074593 1.824461 0.000000 4 C 1.315653 2.091099 2.092446 0.000000 5 C 2.506201 3.486482 2.766522 1.508282 0.000000 6 H 2.072340 2.415564 3.042143 1.076831 2.196246 7 H 3.170957 4.079446 3.467058 2.130648 1.086959 8 H 2.634171 3.705147 2.446217 2.137889 1.084944 9 C 4.389472 4.922026 4.743576 3.760596 3.612299 10 H 4.922024 5.363695 5.163709 4.527919 4.481319 11 H 4.743584 5.163720 5.294001 3.955235 3.937184 12 C 3.760586 4.527910 3.955219 3.066888 2.536861 13 C 3.612294 4.481314 3.937176 2.536861 1.550828 14 H 3.845868 4.680535 3.742776 3.438736 2.821480 15 H 4.501323 5.441357 4.676630 3.455790 2.156412 16 H 3.988414 4.694758 4.548232 2.764263 2.169844 6 7 8 9 10 6 H 0.000000 7 H 2.558120 0.000000 8 H 3.073223 1.751084 0.000000 9 C 3.845888 4.501327 3.988419 0.000000 10 H 4.680554 5.441360 4.694762 1.073284 0.000000 11 H 3.742804 4.676636 4.548239 1.074593 1.824461 12 C 3.438745 3.455790 2.764264 1.315653 2.091099 13 C 2.821484 2.156412 2.169844 2.506201 3.486482 14 H 4.064423 3.794096 2.615822 2.072340 2.415564 15 H 3.794099 2.427550 2.495874 3.170953 4.079443 16 H 2.615827 2.495874 3.060312 2.634171 3.705147 11 12 13 14 15 11 H 0.000000 12 C 2.092446 0.000000 13 C 2.766522 1.508282 0.000000 14 H 3.042143 1.076831 2.196246 0.000000 15 H 3.467051 2.130648 1.086959 2.558125 0.000000 16 H 2.446217 2.137889 1.084944 3.073223 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186371 -0.986185 -0.191396 2 1 0 -2.664831 -1.810784 0.301606 3 1 0 -2.331107 -0.917825 -1.254000 4 6 0 -1.460150 -0.109723 0.468422 5 6 0 -0.760669 1.074579 -0.150507 6 1 0 -1.334367 -0.214205 1.532765 7 1 0 -1.188629 1.991793 0.245787 8 1 0 -0.918371 1.078985 -1.223919 9 6 0 2.186378 -0.986179 0.191398 10 1 0 2.664837 -1.810780 -0.301601 11 1 0 2.331122 -0.917809 1.254000 12 6 0 1.460146 -0.109726 -0.468421 13 6 0 0.760666 1.074578 0.150504 14 1 0 1.334354 -0.214218 -1.532762 15 1 0 1.188627 1.991791 -0.245793 16 1 0 0.918368 1.078988 1.223916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437574 2.1868094 1.7839827 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 218.7382429203 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) = -231.691667018 A.U. after 9 cycles Convg = 0.2694D-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 0.000004561 -0.000004654 -0.000009200 2 1 -0.000001379 0.000000951 0.000001461 3 1 -0.000001969 0.000002920 0.000002075 4 6 -0.000004928 -0.000004344 0.000011952 5 6 0.000003813 0.000008668 -0.000005949 6 1 0.000000163 -0.000001164 -0.000001787 7 1 -0.000000745 -0.000000843 -0.000000129 8 1 -0.000000994 -0.000001549 0.000000157 9 6 -0.000004601 -0.000004685 0.000009204 10 1 0.000001374 0.000000945 -0.000001460 11 1 0.000001978 0.000002927 -0.000002077 12 6 0.000004933 -0.000004334 -0.000011958 13 6 -0.000003812 0.000008682 0.000005970 14 1 -0.000000126 -0.000001139 0.000001787 15 1 0.000000720 -0.000000848 0.000000109 16 1 0.000001014 -0.000001534 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011958 RMS 0.000004424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008483 RMS 0.000002694 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 8 9 10 11 12 13 DE= -2.27D-07 DEPred=-2.23D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.30D-02 DXMaxT set to 2.02D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00154 0.00398 0.00786 0.01778 0.02460 Eigenvalues --- 0.03152 0.03152 0.03273 0.04161 0.04533 Eigenvalues --- 0.04894 0.05444 0.05616 0.09267 0.09847 Eigenvalues --- 0.12773 0.12776 0.15787 0.15949 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.21478 0.21963 Eigenvalues --- 0.22000 0.23302 0.27030 0.32533 0.33403 Eigenvalues --- 0.35629 0.35635 0.35655 0.36137 0.36502 Eigenvalues --- 0.36636 0.36676 0.36908 0.37182 0.37406 Eigenvalues --- 0.62028 0.62355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.34553612D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08917 -0.05877 -0.01015 -0.01450 -0.00576 Iteration 1 RMS(Cart)= 0.00066073 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03069 0.00000 0.00000 0.00000 -0.00001 2.03068 R3 2.48622 0.00000 0.00001 0.00000 0.00001 2.48623 R4 2.85024 0.00001 0.00003 0.00000 0.00003 2.85027 R5 2.03492 0.00000 -0.00001 0.00000 -0.00001 2.03491 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93064 0.00000 -0.00004 0.00002 -0.00002 2.93062 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03069 0.00000 0.00000 0.00000 -0.00001 2.03068 R11 2.48622 0.00000 0.00001 0.00000 0.00001 2.48623 R12 2.85024 0.00001 0.00003 0.00000 0.00003 2.85027 R13 2.03492 0.00000 -0.00001 0.00000 -0.00001 2.03491 R14 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.02979 0.00000 0.00001 0.00001 0.00001 2.02981 A2 2.12648 0.00000 -0.00001 0.00000 -0.00001 2.12647 A3 2.12691 0.00000 0.00000 -0.00001 0.00000 2.12690 A4 2.18129 -0.00001 0.00000 -0.00005 -0.00005 2.18124 A5 2.08925 0.00000 -0.00001 0.00002 0.00001 2.08926 A6 2.01264 0.00001 0.00001 0.00003 0.00004 2.01268 A7 1.90750 0.00000 0.00001 0.00000 0.00000 1.90750 A8 1.91960 0.00000 -0.00004 0.00000 -0.00003 1.91956 A9 1.95551 0.00000 0.00002 0.00000 0.00002 1.95552 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89175 0.00000 0.00002 -0.00002 0.00000 1.89175 A12 1.91200 0.00000 0.00000 0.00002 0.00001 1.91201 A13 2.02979 0.00000 0.00001 0.00001 0.00001 2.02981 A14 2.12648 0.00000 -0.00001 0.00000 -0.00001 2.12647 A15 2.12691 0.00000 0.00000 -0.00001 0.00000 2.12690 A16 2.18129 -0.00001 0.00000 -0.00005 -0.00005 2.18124 A17 2.08925 0.00000 -0.00001 0.00002 0.00001 2.08926 A18 2.01264 0.00001 0.00001 0.00003 0.00004 2.01268 A19 1.95551 0.00000 0.00002 0.00000 0.00002 1.95553 A20 1.89175 0.00000 0.00002 -0.00002 0.00000 1.89175 A21 1.91200 0.00000 0.00000 0.00002 0.00001 1.91201 A22 1.90750 0.00000 0.00001 0.00000 0.00000 1.90750 A23 1.91960 0.00000 -0.00004 0.00000 -0.00003 1.91956 A24 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -3.13891 0.00000 0.00006 0.00000 0.00006 -3.13884 D2 0.00191 0.00000 0.00002 0.00002 0.00004 0.00195 D3 0.00577 0.00000 0.00005 -0.00008 -0.00003 0.00575 D4 -3.13660 0.00000 0.00001 -0.00006 -0.00005 -3.13665 D5 2.02350 0.00000 -0.00062 0.00001 -0.00061 2.02289 D6 -0.03157 0.00000 -0.00059 0.00000 -0.00059 -0.03217 D7 -2.16261 0.00000 -0.00058 -0.00002 -0.00060 -2.16320 D8 -1.11734 0.00000 -0.00057 -0.00002 -0.00059 -1.11793 D9 3.11077 0.00000 -0.00055 -0.00002 -0.00057 3.11020 D10 0.97973 0.00000 -0.00053 -0.00004 -0.00057 0.97916 D11 1.12051 0.00000 -0.00038 -0.00012 -0.00050 1.12001 D12 -3.05644 0.00000 -0.00035 -0.00014 -0.00049 -3.05693 D13 -1.01485 0.00000 -0.00034 -0.00014 -0.00048 -1.01533 D14 -3.05644 0.00000 -0.00035 -0.00014 -0.00049 -3.05693 D15 -0.95022 0.00000 -0.00031 -0.00016 -0.00047 -0.95069 D16 1.09138 0.00000 -0.00031 -0.00015 -0.00047 1.09091 D17 -1.01485 0.00000 -0.00034 -0.00014 -0.00048 -1.01533 D18 1.09138 0.00000 -0.00031 -0.00015 -0.00047 1.09091 D19 3.13297 0.00000 -0.00031 -0.00015 -0.00046 3.13251 D20 -3.13891 0.00000 0.00006 0.00000 0.00006 -3.13884 D21 0.00191 0.00000 0.00002 0.00002 0.00004 0.00195 D22 0.00578 0.00000 0.00005 -0.00008 -0.00003 0.00575 D23 -3.13660 0.00000 0.00001 -0.00006 -0.00005 -3.13664 D24 -2.16262 0.00000 -0.00058 -0.00002 -0.00059 -2.16321 D25 2.02349 0.00000 -0.00062 0.00001 -0.00061 2.02288 D26 -0.03159 0.00000 -0.00059 0.00000 -0.00059 -0.03218 D27 0.97972 0.00000 -0.00053 -0.00004 -0.00057 0.97915 D28 -1.11735 0.00000 -0.00057 -0.00001 -0.00058 -1.11794 D29 3.11075 0.00000 -0.00055 -0.00002 -0.00057 3.11019 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001841 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-5.663748D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120878 -0.998812 -0.566105 2 1 0 -2.677087 -1.823593 -0.163229 3 1 0 -2.080677 -0.929811 -1.637723 4 6 0 -1.518956 -0.122821 0.209318 5 6 0 -0.723398 1.061734 -0.279441 6 1 0 -1.578156 -0.227902 1.279370 7 1 0 -1.213444 1.978800 0.037305 8 1 0 -0.693642 1.066365 -1.363968 9 6 0 2.121053 -0.998443 0.566123 10 1 0 2.677399 -1.823142 0.163269 11 1 0 2.080848 -0.929417 1.637740 12 6 0 1.518979 -0.122576 -0.209322 13 6 0 0.723226 1.061860 0.279407 14 1 0 1.578190 -0.227679 -1.279371 15 1 0 1.213120 1.978998 -0.037362 16 1 0 0.693469 1.066513 1.363934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824468 0.000000 4 C 1.315656 2.091096 2.092445 0.000000 5 C 2.506188 3.486476 2.766476 1.508300 0.000000 6 H 2.072348 2.415569 3.042143 1.076827 2.196284 7 H 3.170759 4.079296 3.466674 2.130665 1.086960 8 H 2.634111 3.705088 2.446124 2.137881 1.084945 9 C 4.390435 4.922904 4.745122 3.760810 3.612508 10 H 4.922902 5.364431 5.165356 4.527981 4.481509 11 H 4.745128 5.165364 5.295937 3.955954 3.937519 12 C 3.760804 4.527975 3.955943 3.066645 2.536881 13 C 3.612504 4.481506 3.937514 2.536880 1.550816 14 H 3.845321 4.679753 3.742821 3.437950 2.821303 15 H 4.501385 5.441439 4.676690 3.455827 2.156404 16 H 3.988881 4.695273 4.548752 2.764504 2.169843 6 7 8 9 10 6 H 0.000000 7 H 2.558373 0.000000 8 H 3.073227 1.751084 0.000000 9 C 3.845335 4.501388 3.988884 0.000000 10 H 4.679767 5.441441 4.695276 1.073285 0.000000 11 H 3.742841 4.676694 4.548757 1.074590 1.824468 12 C 3.437956 3.455827 2.764504 1.315656 2.091096 13 C 2.821306 2.156404 2.169843 2.506188 3.486476 14 H 4.063209 3.794127 2.615899 2.072348 2.415569 15 H 3.794129 2.427713 2.495702 3.170756 4.079293 16 H 2.615902 2.495702 3.060315 2.634112 3.705089 11 12 13 14 15 11 H 0.000000 12 C 2.092445 0.000000 13 C 2.766476 1.508300 0.000000 14 H 3.042143 1.076827 2.196284 0.000000 15 H 3.466669 2.130665 1.086960 2.558376 0.000000 16 H 2.446125 2.137881 1.084945 3.073227 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186864 -0.985908 -0.191303 2 1 0 -2.665205 -1.810647 0.301582 3 1 0 -2.332336 -0.916898 -1.253761 4 6 0 -1.459993 -0.109975 0.468510 5 6 0 -0.760702 1.074519 -0.150306 6 1 0 -1.333508 -0.215064 1.532707 7 1 0 -1.188604 1.991622 0.246311 8 1 0 -0.918698 1.079160 -1.223675 9 6 0 2.186868 -0.985903 0.191304 10 1 0 2.665210 -1.810643 -0.301579 11 1 0 2.332347 -0.916886 1.253762 12 6 0 1.459991 -0.109977 -0.468510 13 6 0 0.760700 1.074519 0.150304 14 1 0 1.333498 -0.215073 -1.532705 15 1 0 1.188602 1.991620 -0.246316 16 1 0 0.918696 1.079162 1.223673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451775 2.1863233 1.7837628 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 218.7355851806 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) = -231.691667023 A.U. after 7 cycles Convg = 0.7184D-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 -0.000000149 -0.000001158 -0.000000615 2 1 -0.000000023 -0.000000248 -0.000000345 3 1 0.000000243 0.000000094 0.000000035 4 6 -0.000001084 -0.000001146 0.000002187 5 6 0.000000298 0.000003216 -0.000000880 6 1 0.000000513 0.000000170 -0.000000642 7 1 -0.000000141 -0.000000260 -0.000000241 8 1 -0.000000267 -0.000000680 0.000000575 9 6 0.000000123 -0.000001177 0.000000615 10 1 0.000000017 -0.000000252 0.000000346 11 1 -0.000000237 0.000000098 -0.000000035 12 6 0.000001085 -0.000001136 -0.000002188 13 6 -0.000000294 0.000003226 0.000000895 14 1 -0.000000488 0.000000188 0.000000642 15 1 0.000000125 -0.000000264 0.000000227 16 1 0.000000280 -0.000000670 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002261 RMS 0.000000777 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 8 9 10 11 12 13 14 DE= -5.50D-09 DEPred=-5.66D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.49D-03 DXMaxT set to 2.02D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00164 0.00394 0.00786 0.01778 0.02456 Eigenvalues --- 0.03152 0.03152 0.03270 0.04161 0.04782 Eigenvalues --- 0.04944 0.05444 0.05599 0.09267 0.09782 Eigenvalues --- 0.12721 0.12776 0.15812 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16111 0.21008 0.21963 Eigenvalues --- 0.22000 0.23289 0.26651 0.32533 0.33124 Eigenvalues --- 0.35621 0.35635 0.35655 0.36145 0.36502 Eigenvalues --- 0.36634 0.36676 0.36907 0.37182 0.37397 Eigenvalues --- 0.62028 0.62260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00693078D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04975 -0.01692 -0.02387 -0.00778 -0.00118 Iteration 1 RMS(Cart)= 0.00007787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.85027 0.00000 0.00000 0.00000 0.00001 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93062 0.00000 0.00000 0.00000 0.00000 2.93062 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85027 0.00000 0.00000 0.00000 0.00001 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12647 0.00000 0.00000 0.00001 0.00000 2.12648 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 2.18124 0.00000 -0.00001 0.00000 0.00000 2.18124 A5 2.08926 0.00000 0.00000 0.00000 0.00000 2.08927 A6 2.01268 0.00000 0.00001 -0.00001 0.00000 2.01268 A7 1.90750 0.00000 0.00000 0.00001 0.00001 1.90751 A8 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91955 A9 1.95552 0.00000 0.00000 0.00000 -0.00001 1.95552 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A12 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12647 0.00000 0.00000 0.00001 0.00000 2.12648 A15 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A16 2.18124 0.00000 -0.00001 0.00000 0.00000 2.18124 A17 2.08926 0.00000 0.00000 0.00000 0.00000 2.08927 A18 2.01268 0.00000 0.00001 -0.00001 0.00000 2.01268 A19 1.95553 0.00000 0.00000 0.00000 -0.00001 1.95552 A20 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A21 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A22 1.90750 0.00000 0.00000 0.00001 0.00001 1.90751 A23 1.91956 0.00000 0.00000 -0.00001 -0.00001 1.91955 A24 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 -3.13884 0.00000 -0.00001 0.00000 -0.00001 -3.13886 D2 0.00195 0.00000 -0.00001 0.00001 0.00000 0.00195 D3 0.00575 0.00000 0.00000 -0.00001 -0.00001 0.00574 D4 -3.13665 0.00000 0.00000 0.00001 0.00001 -3.13664 D5 2.02289 0.00000 0.00007 0.00001 0.00008 2.02297 D6 -0.03217 0.00000 0.00007 0.00001 0.00008 -0.03209 D7 -2.16320 0.00000 0.00007 0.00002 0.00009 -2.16311 D8 -1.11793 0.00000 0.00007 -0.00001 0.00006 -1.11787 D9 3.11020 0.00000 0.00006 -0.00001 0.00006 3.11026 D10 0.97916 0.00000 0.00007 0.00001 0.00007 0.97923 D11 1.12001 0.00000 0.00002 -0.00004 -0.00001 1.12000 D12 -3.05693 0.00000 0.00002 -0.00002 0.00000 -3.05694 D13 -1.01533 0.00000 0.00003 -0.00002 0.00001 -1.01533 D14 -3.05693 0.00000 0.00002 -0.00002 0.00000 -3.05694 D15 -0.95069 0.00000 0.00002 -0.00001 0.00000 -0.95069 D16 1.09091 0.00000 0.00003 -0.00001 0.00001 1.09092 D17 -1.01533 0.00000 0.00003 -0.00002 0.00001 -1.01533 D18 1.09091 0.00000 0.00003 -0.00001 0.00001 1.09092 D19 3.13251 0.00000 0.00003 -0.00001 0.00002 3.13254 D20 -3.13884 0.00000 -0.00001 0.00000 -0.00002 -3.13886 D21 0.00195 0.00000 -0.00001 0.00001 0.00000 0.00195 D22 0.00575 0.00000 0.00000 -0.00001 -0.00001 0.00574 D23 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13664 D24 -2.16321 0.00000 0.00007 0.00002 0.00009 -2.16312 D25 2.02288 0.00000 0.00007 0.00001 0.00008 2.02297 D26 -0.03218 0.00000 0.00007 0.00001 0.00008 -0.03210 D27 0.97915 0.00000 0.00007 0.00001 0.00007 0.97922 D28 -1.11794 0.00000 0.00007 0.00000 0.00006 -1.11787 D29 3.11019 0.00000 0.00006 0.00000 0.00006 3.11025 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.106226D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.838 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8625 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9761 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3181 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.2917 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9829 -DE/DX = 0.0 ! ! A9 A(4,5,13) 112.0433 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.461 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.3893 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.5503 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.838 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8625 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9761 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7058 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3181 -DE/DX = 0.0 ! ! A19 A(5,13,12) 112.0433 -DE/DX = 0.0 ! ! A20 A(5,13,15) 108.3893 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.5503 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2917 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9829 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.461 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8425 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1116 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3294 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7165 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.9033 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.843 -DE/DX = 0.0 ! ! D7 D(1,4,5,13) -123.9425 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.0526 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.2011 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 56.1016 -DE/DX = 0.0 ! ! D11 D(4,5,13,12) 64.1719 -DE/DX = 0.0 ! ! D12 D(4,5,13,15) -175.1493 -DE/DX = 0.0 ! ! D13 D(4,5,13,16) -58.1742 -DE/DX = 0.0 ! ! D14 D(7,5,13,12) -175.1493 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -54.4706 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 62.5046 -DE/DX = 0.0 ! ! D17 D(8,5,13,12) -58.1742 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 62.5046 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 179.4797 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8424 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1116 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3295 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7165 -DE/DX = 0.0 ! ! D24 D(9,12,13,5) -123.943 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9027 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8435 -DE/DX = 0.0 ! ! D27 D(14,12,13,5) 56.1012 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0531 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.2007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120878 -0.998812 -0.566105 2 1 0 -2.677087 -1.823593 -0.163229 3 1 0 -2.080677 -0.929811 -1.637723 4 6 0 -1.518956 -0.122821 0.209318 5 6 0 -0.723398 1.061734 -0.279441 6 1 0 -1.578156 -0.227902 1.279370 7 1 0 -1.213444 1.978800 0.037305 8 1 0 -0.693642 1.066365 -1.363968 9 6 0 2.121053 -0.998443 0.566123 10 1 0 2.677399 -1.823142 0.163269 11 1 0 2.080848 -0.929417 1.637740 12 6 0 1.518979 -0.122576 -0.209322 13 6 0 0.723226 1.061860 0.279407 14 1 0 1.578190 -0.227679 -1.279371 15 1 0 1.213120 1.978998 -0.037362 16 1 0 0.693469 1.066513 1.363934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074590 1.824468 0.000000 4 C 1.315656 2.091096 2.092445 0.000000 5 C 2.506188 3.486476 2.766476 1.508300 0.000000 6 H 2.072348 2.415569 3.042143 1.076827 2.196284 7 H 3.170759 4.079296 3.466674 2.130665 1.086960 8 H 2.634111 3.705088 2.446124 2.137881 1.084945 9 C 4.390435 4.922904 4.745122 3.760810 3.612508 10 H 4.922902 5.364431 5.165356 4.527981 4.481509 11 H 4.745128 5.165364 5.295937 3.955954 3.937519 12 C 3.760804 4.527975 3.955943 3.066645 2.536881 13 C 3.612504 4.481506 3.937514 2.536880 1.550816 14 H 3.845321 4.679753 3.742821 3.437950 2.821303 15 H 4.501385 5.441439 4.676690 3.455827 2.156404 16 H 3.988881 4.695273 4.548752 2.764504 2.169843 6 7 8 9 10 6 H 0.000000 7 H 2.558373 0.000000 8 H 3.073227 1.751084 0.000000 9 C 3.845335 4.501388 3.988884 0.000000 10 H 4.679767 5.441441 4.695276 1.073285 0.000000 11 H 3.742841 4.676694 4.548757 1.074590 1.824468 12 C 3.437956 3.455827 2.764504 1.315656 2.091096 13 C 2.821306 2.156404 2.169843 2.506188 3.486476 14 H 4.063209 3.794127 2.615899 2.072348 2.415569 15 H 3.794129 2.427713 2.495702 3.170756 4.079293 16 H 2.615902 2.495702 3.060315 2.634112 3.705089 11 12 13 14 15 11 H 0.000000 12 C 2.092445 0.000000 13 C 2.766476 1.508300 0.000000 14 H 3.042143 1.076827 2.196284 0.000000 15 H 3.466669 2.130665 1.086960 2.558376 0.000000 16 H 2.446125 2.137881 1.084945 3.073227 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186864 -0.985908 -0.191303 2 1 0 -2.665205 -1.810647 0.301582 3 1 0 -2.332336 -0.916898 -1.253761 4 6 0 -1.459993 -0.109975 0.468510 5 6 0 -0.760702 1.074519 -0.150306 6 1 0 -1.333508 -0.215064 1.532707 7 1 0 -1.188604 1.991622 0.246311 8 1 0 -0.918698 1.079160 -1.223675 9 6 0 2.186868 -0.985903 0.191304 10 1 0 2.665210 -1.810643 -0.301579 11 1 0 2.332347 -0.916886 1.253762 12 6 0 1.459991 -0.109977 -0.468510 13 6 0 0.760700 1.074519 0.150304 14 1 0 1.333498 -0.215073 -1.532705 15 1 0 1.188602 1.991620 -0.246316 16 1 0 0.918696 1.079162 1.223673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451775 2.1863233 1.7837628 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46236 1.48700 1.62137 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76959 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396374 0.399978 0.549013 -0.078345 -0.040204 2 H 0.396374 0.467187 -0.021818 -0.051146 0.002631 -0.002165 3 H 0.399978 -0.021818 0.472001 -0.055068 -0.001964 0.002328 4 C 0.549013 -0.051146 -0.055068 5.266735 0.267075 0.398151 5 C -0.078345 0.002631 -0.001964 0.267075 5.458639 -0.041264 6 H -0.040204 -0.002165 0.002328 0.398151 -0.041264 0.461021 7 H 0.000532 -0.000064 0.000080 -0.048817 0.387701 -0.000154 8 H 0.001954 0.000056 0.002358 -0.050528 0.391221 0.002267 9 C -0.000064 0.000004 0.000000 0.000695 0.000848 0.000060 10 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 12 C 0.000695 0.000006 0.000027 0.001765 -0.090294 0.000186 13 C 0.000848 -0.000071 0.000001 -0.090294 0.248421 -0.000404 14 H 0.000060 0.000001 0.000028 0.000186 -0.000404 0.000019 15 H -0.000049 0.000001 0.000000 0.003922 -0.045026 -0.000024 16 H 0.000080 0.000001 0.000004 -0.001258 -0.041199 0.001946 7 8 9 10 11 12 1 C 0.000532 0.001954 -0.000064 0.000004 0.000000 0.000695 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 4 C -0.048817 -0.050528 0.000695 0.000006 0.000027 0.001765 5 C 0.387701 0.391221 0.000848 -0.000071 0.000001 -0.090294 6 H -0.000154 0.002267 0.000060 0.000001 0.000028 0.000186 7 H 0.503814 -0.023224 -0.000049 0.000001 0.000000 0.003922 8 H -0.023224 0.501009 0.000080 0.000001 0.000004 -0.001258 9 C -0.000049 0.000080 5.187656 0.396374 0.399978 0.549013 10 H 0.000001 0.000001 0.396374 0.467187 -0.021818 -0.051146 11 H 0.000000 0.000004 0.399978 -0.021818 0.472001 -0.055068 12 C 0.003922 -0.001258 0.549013 -0.051146 -0.055068 5.266735 13 C -0.045026 -0.041199 -0.078345 0.002631 -0.001964 0.267075 14 H -0.000024 0.001946 -0.040204 -0.002165 0.002328 0.398151 15 H -0.001409 -0.001294 0.000532 -0.000064 0.000080 -0.048818 16 H -0.001294 0.002908 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.000848 0.000060 -0.000049 0.000080 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000001 0.000028 0.000000 0.000004 4 C -0.090294 0.000186 0.003922 -0.001258 5 C 0.248421 -0.000404 -0.045026 -0.041199 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.045026 -0.000024 -0.001409 -0.001294 8 H -0.041199 0.001946 -0.001294 0.002908 9 C -0.078345 -0.040204 0.000532 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002358 12 C 0.267075 0.398151 -0.048818 -0.050528 13 C 5.458639 -0.041264 0.387701 0.391221 14 H -0.041264 0.461021 -0.000154 0.002267 15 H 0.387701 -0.000154 0.503814 -0.023224 16 H 0.391221 0.002267 -0.023224 0.501008 Mulliken atomic charges: 1 1 C -0.418532 2 H 0.209005 3 H 0.202044 4 C -0.190463 5 C -0.457970 6 H 0.218208 7 H 0.224011 8 H 0.213697 9 C -0.418532 10 H 0.209005 11 H 0.202044 12 C -0.190463 13 C -0.457970 14 H 0.218208 15 H 0.224011 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007483 4 C 0.027745 5 C -0.020262 9 C -0.007484 12 C 0.027745 13 C -0.020261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3912 ZZ= -36.3680 XY= 0.0000 XZ= 0.6196 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9028 YY= 0.4398 ZZ= 2.4630 XY= 0.0000 XZ= 0.6196 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.2402 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2190 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.8674 YYZ= 0.0000 XYZ= 0.3102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2457 YYYY= -250.2772 ZZZZ= -92.9459 XXXY= -0.0001 XXXZ= 8.4551 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2505 ZZZY= 0.0001 XXYY= -136.6758 XXZZ= -121.0376 YYZZ= -59.6666 XXYZ= 0.0000 YYXZ= -3.8726 ZZXY= 0.0000 N-N= 2.187355851806D+02 E-N=-9.757221812120D+02 KE= 2.312793004334D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|29-Nov-2013|0||# opt rh f/3-21g scrf=check geom=connectivity||Chair IRC optimisation||0,1|C,-2 .1208776952,-0.9988122863,-0.5661048222|H,-2.6770869902,-1.8235927193, -0.1632294373|H,-2.0806767148,-0.9298110848,-1.6377233632|C,-1.5189563 259,-0.1228206665,0.2093183113|C,-0.7233979773,1.0617339968,-0.2794411 129|H,-1.5781557598,-0.2279018274,1.2793697051|H,-1.2134436041,1.97879 95714,0.0373048749|H,-0.6936423579,1.0663648508,-1.3639679981|C,2.1210 534219,-0.9984429178,0.5661232306|H,2.6773991623,-1.8231415259,0.16326 87365|H,2.0808475748,-0.9294167822,1.6377399838|C,1.5189794598,-0.1225 757815,-0.2093220517|C,0.7232257127,1.061860099,0.2794072817|H,1.57818 96112,-0.2276788667,-1.2793706982|H,1.2131204425,1.9789983466,-0.03736 18386|H,0.6934693301,1.0665134939,1.3639340482||Version=IA32W-G09RevB. 01|State=1-A|HF=-231.691667|RMSD=7.184e-009|RMSF=9.623e-007|Dipole=-0. 0000126,0.1496974,-0.0000017|Quadrupole=-2.1959073,0.3269857,1.8689216 ,-0.0002137,-0.245472,0.0000099|PG=C01 [X(C6H10)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 16:21:03 2013.