Entering Link 1 = C:\G09W\l1.exe PID= 660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\ga uche2_sp4109.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.392 1.48133 -0.03879 C 1.94959 0.07348 -0.03861 H 1.76919 2.03137 -0.94123 H 1.76559 2.01191 0.8767 H 2.6012 -0.06931 -0.94092 H 2.60115 -0.06905 0.86378 C -0.148 1.48133 -0.03879 C -0.86463 2.03654 0.92881 H -0.6046 0.98419 -0.90514 H -1.9629 2.03652 0.92882 H -0.40803 2.53368 1.79515 C 0.82719 -0.98096 -0.03848 C 0.68496 -1.87631 -1.00603 H 0.1541 -0.93123 0.82793 H -0.11549 -2.62828 -1.00595 H 1.35806 -1.92604 -1.87244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 116.973 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -121.5139 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.8276 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -0.8567 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 120.6564 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 121.516 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -121.5131 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 119.84 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -60.1587 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -118.7903 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 61.211 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.2477 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 179.7535 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 119.84 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -60.1587 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -1.5307 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 178.4706 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -118.7933 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 61.2079 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391995 1.481328 -0.038790 2 6 0 1.949586 0.073477 -0.038612 3 1 0 1.769189 2.031366 -0.941226 4 1 0 1.765588 2.011913 0.876702 5 1 0 2.601202 -0.069315 -0.940917 6 1 0 2.601152 -0.069054 0.863776 7 6 0 -0.148005 1.481328 -0.038790 8 6 0 -0.864628 2.036537 0.928809 9 1 0 -0.604599 0.984191 -0.905138 10 1 0 -1.962895 2.036520 0.928818 11 1 0 -0.408034 2.533677 1.795154 12 6 0 0.827192 -0.980958 -0.038479 13 6 0 0.684964 -1.876313 -1.006034 14 1 0 0.154101 -0.931231 0.827926 15 1 0 -0.115494 -2.628281 -1.005948 16 1 0 1.358058 -1.926042 -1.872436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.259447 2.886779 0.000000 6 H 2.163416 1.122122 2.891705 2.242488 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.282752 8 C 2.517311 3.565012 3.230178 2.630848 4.465698 9 H 2.232508 2.846776 2.594754 3.138304 3.374658 10 H 3.535505 4.482964 4.174391 3.728929 5.362968 11 H 2.776850 3.869581 3.532760 2.416697 4.828783 12 C 2.526233 1.540000 3.282743 3.267325 2.189200 13 C 3.564997 2.517311 4.055822 4.453172 2.634663 14 H 2.846755 2.232508 3.809906 3.355796 3.140065 15 H 4.482946 3.535505 5.026781 5.349228 3.732690 16 H 3.869571 2.776850 4.086228 4.819889 2.420862 6 7 8 9 10 6 H 0.000000 7 C 3.282708 0.000000 8 C 4.055782 1.325916 0.000000 9 H 3.809885 1.098263 2.130353 0.000000 10 H 5.026748 2.130336 1.098267 2.513117 0.000000 11 H 4.086180 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.648369 3.592099 2.581266 4.222016 13 C 3.230194 3.592095 4.631980 3.139369 5.105396 14 H 2.594743 2.581260 3.139368 2.692206 3.646833 15 H 4.174408 4.222007 5.105391 3.646827 5.377414 16 H 3.532782 4.152187 5.337541 3.641037 5.880277 11 12 13 14 15 11 H 0.000000 12 C 4.152186 0.000000 13 C 5.337538 1.325916 0.000000 14 H 3.641031 1.098263 2.130353 0.000000 15 H 5.880269 2.130336 1.098267 2.513117 0.000000 16 H 6.038162 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712133 1.091028 0.257828 2 6 0 -0.712525 1.090870 -0.255302 3 1 0 0.756687 1.643539 1.233509 4 1 0 1.356757 1.634553 -0.482617 5 1 0 -1.369063 1.643323 0.467815 6 1 0 -0.757466 1.644888 -1.230084 7 6 0 1.246225 -0.340705 0.448847 8 6 0 2.308138 -0.801637 -0.197633 9 1 0 0.676290 -0.949035 1.163893 10 1 0 2.689019 -1.822697 -0.061420 11 1 0 2.878075 -0.193306 -0.912675 12 6 0 -1.245451 -0.340991 -0.448599 13 6 0 -2.306988 -0.803815 0.197146 14 1 0 -0.675022 -0.947718 -1.164611 15 1 0 -2.687039 -1.824967 0.059308 16 1 0 -2.877420 -0.197086 0.913155 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2015355 2.2013039 1.8008733 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 218.9641333151 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) = -231.673449557 A.U. after 11 cycles Convg = 0.4754D-08 -V/T = 2.0036 ********************************************************************** 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 -- -11.17835 -11.17789 -11.17578 -11.17526 -11.16315 Alpha occ. eigenvalues -- -11.16306 -1.09776 -1.03788 -0.97471 -0.84827 Alpha occ. eigenvalues -- -0.77218 -0.72696 -0.64549 -0.63041 -0.60522 Alpha occ. eigenvalues -- -0.57212 -0.54572 -0.53885 -0.48888 -0.46647 Alpha occ. eigenvalues -- -0.44867 -0.36100 -0.35744 Alpha virt. eigenvalues -- 0.17153 0.21303 0.26508 0.27464 0.30383 Alpha virt. eigenvalues -- 0.30582 0.32137 0.32292 0.34783 0.37129 Alpha virt. eigenvalues -- 0.39174 0.41903 0.46523 0.47108 0.56320 Alpha virt. eigenvalues -- 0.60178 0.60641 0.87052 0.92686 0.93209 Alpha virt. eigenvalues -- 0.96240 0.99673 1.02121 1.02894 1.07276 Alpha virt. eigenvalues -- 1.08891 1.10470 1.10808 1.11675 1.12469 Alpha virt. eigenvalues -- 1.16547 1.16839 1.27764 1.28355 1.30240 Alpha virt. eigenvalues -- 1.32764 1.34047 1.36922 1.37663 1.39105 Alpha virt. eigenvalues -- 1.40102 1.44543 1.59537 1.65162 1.70340 Alpha virt. eigenvalues -- 1.76589 1.82534 2.01624 2.18296 2.23619 Alpha virt. eigenvalues -- 2.69169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494117 0.174626 0.389122 0.393419 -0.045057 -0.049150 2 C 0.174626 5.495041 -0.048940 -0.047056 0.393089 0.389240 3 H 0.389122 -0.048940 0.503235 -0.019331 -0.005470 0.002179 4 H 0.393419 -0.047056 -0.019331 0.503593 0.002129 -0.005701 5 H -0.045057 0.393089 -0.005470 0.002129 0.503300 -0.021021 6 H -0.049150 0.389240 0.002179 -0.005701 -0.021021 0.505841 7 C 0.277912 -0.077247 -0.043430 -0.047193 0.003280 0.003410 8 C -0.082180 0.002549 0.000411 0.001818 -0.000037 -0.000039 9 H -0.039970 -0.000355 0.000183 0.001841 0.000060 0.000034 10 H 0.002612 -0.000090 -0.000055 0.000065 0.000001 0.000001 11 H -0.002212 0.000043 0.000075 0.002309 -0.000001 -0.000010 12 C -0.077552 0.278105 0.003404 0.003452 -0.046458 -0.043446 13 C 0.002476 -0.082233 -0.000038 -0.000039 0.001784 0.000471 14 H -0.000265 -0.039930 0.000035 0.000067 0.001822 0.000093 15 H -0.000089 0.002610 0.000001 0.000001 0.000066 -0.000056 16 H 0.000045 -0.002205 -0.000010 -0.000001 0.002286 0.000073 7 8 9 10 11 12 1 C 0.277912 -0.082180 -0.039970 0.002612 -0.002212 -0.077552 2 C -0.077247 0.002549 -0.000355 -0.000090 0.000043 0.278105 3 H -0.043430 0.000411 0.000183 -0.000055 0.000075 0.003404 4 H -0.047193 0.001818 0.001841 0.000065 0.002309 0.003452 5 H 0.003280 -0.000037 0.000060 0.000001 -0.000001 -0.046458 6 H 0.003410 -0.000039 0.000034 0.000001 -0.000010 -0.043446 7 C 5.305552 0.543624 0.391194 -0.048307 -0.052278 -0.040314 8 C 0.543624 5.195975 -0.032627 0.390850 0.397819 -0.001765 9 H 0.391194 -0.032627 0.435989 -0.001683 0.001802 0.003281 10 H -0.048307 0.390850 -0.001683 0.476082 -0.023283 0.000013 11 H -0.052278 0.397819 0.001802 -0.023283 0.474865 0.000021 12 C -0.040314 -0.001765 0.003281 0.000013 0.000021 5.305077 13 C -0.001735 -0.000015 0.001043 0.000001 -0.000001 0.543347 14 H 0.003209 0.001036 -0.000270 0.000045 0.000003 0.391374 15 H 0.000012 0.000001 0.000046 0.000000 0.000000 -0.048329 16 H 0.000021 -0.000001 0.000002 0.000000 0.000000 -0.052277 13 14 15 16 1 C 0.002476 -0.000265 -0.000089 0.000045 2 C -0.082233 -0.039930 0.002610 -0.002205 3 H -0.000038 0.000035 0.000001 -0.000010 4 H -0.000039 0.000067 0.000001 -0.000001 5 H 0.001784 0.001822 0.000066 0.002286 6 H 0.000471 0.000093 -0.000056 0.000073 7 C -0.001735 0.003209 0.000012 0.000021 8 C -0.000015 0.001036 0.000001 -0.000001 9 H 0.001043 -0.000270 0.000046 0.000002 10 H 0.000001 0.000045 0.000000 0.000000 11 H -0.000001 0.000003 0.000000 0.000000 12 C 0.543347 0.391374 -0.048329 -0.052277 13 C 5.196167 -0.032636 0.390837 0.397848 14 H -0.032636 0.435908 -0.001680 0.001802 15 H 0.390837 -0.001680 0.476251 -0.023293 16 H 0.397848 0.001802 -0.023293 0.474866 Mulliken atomic charges: 1 1 C -0.437854 2 C -0.437248 3 H 0.218629 4 H 0.210627 5 H 0.210228 6 H 0.218081 7 C -0.217710 8 C -0.417420 9 H 0.239429 10 H 0.203747 11 H 0.200849 12 C -0.217934 13 C -0.417279 14 H 0.239389 15 H 0.203622 16 H 0.200843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008598 2 C -0.008939 7 C 0.021719 8 C -0.012824 12 C 0.021455 13 C -0.012813 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 729.0710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 0.2574 Z= -0.0032 Tot= 0.2574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5946 YY= -37.6084 ZZ= -39.4712 XY= -0.0234 XZ= -2.9894 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3699 YY= 1.6163 ZZ= -0.2464 XY= -0.0234 XZ= -2.9894 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0390 YYY= -2.4311 ZZZ= 0.0169 XYY= -0.0609 XXY= -3.4408 XXZ= -0.0173 XZZ= 0.0280 YZZ= 2.0800 YYZ= -0.0146 XYZ= -1.4242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.9666 YYYY= -242.2613 ZZZZ= -92.6997 XXXY= -0.1593 XXXZ= -36.2610 YYYX= -0.1757 YYYZ= -0.0071 ZZZX= -4.2258 ZZZY= 0.0273 XXYY= -141.3551 XXZZ= -132.4533 YYZZ= -54.3116 XXYZ= -0.0153 YYXZ= 0.1340 ZZXY= 0.0469 N-N= 2.189641333151D+02 E-N=-9.758050660572D+02 KE= 2.308329974662D+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 -0.005082578 0.039845214 0.005274834 2 6 0.025078431 -0.034648758 -0.004313607 3 1 -0.010160195 -0.008715331 0.020386177 4 1 -0.011056712 -0.005856179 -0.022690802 5 1 -0.014027092 -0.001643350 0.020906322 6 1 -0.014267352 -0.000432036 -0.019279616 7 6 0.004281992 0.011459946 -0.000908939 8 6 -0.008859670 0.001419280 0.002152165 9 1 0.003569911 0.009850726 0.015429751 10 1 0.016912037 -0.001146997 -0.002287107 11 1 -0.004179797 -0.008415206 -0.014300378 12 6 0.011244701 -0.005586428 0.000678852 13 6 -0.005509569 -0.007146714 -0.002160252 14 1 0.009344307 -0.004674870 -0.015468700 15 1 0.011523804 0.012413911 0.002272966 16 1 -0.008812219 0.003276793 0.014308335 ------------------------------------------------------------------- Cartesian Forces: Max 0.039845214 RMS 0.013161057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041106952 RMS 0.011166278 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 --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.76242857D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16387757 RMS(Int)= 0.00438647 Iteration 2 RMS(Cart)= 0.00679199 RMS(Int)= 0.00088263 Iteration 3 RMS(Cart)= 0.00002065 RMS(Int)= 0.00088257 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.04111 0.00000 0.12202 0.12202 2.98353 R2 2.12055 -0.02408 0.00000 -0.07060 -0.07060 2.04994 R3 2.12055 -0.02496 0.00000 -0.07318 -0.07318 2.04737 R4 2.91018 -0.01172 0.00000 -0.03748 -0.03748 2.87270 R5 2.12049 -0.02475 0.00000 -0.07255 -0.07255 2.04795 R6 2.12050 -0.02373 0.00000 -0.06958 -0.06958 2.05093 R7 2.91018 -0.01179 0.00000 -0.03769 -0.03769 2.87249 R8 2.50562 -0.01604 0.00000 -0.02536 -0.02536 2.48026 R9 2.07542 -0.01811 0.00000 -0.04944 -0.04944 2.02597 R10 2.07542 -0.01691 0.00000 -0.04616 -0.04616 2.02926 R11 2.07542 -0.01683 0.00000 -0.04593 -0.04593 2.02949 R12 2.50562 -0.01599 0.00000 -0.02529 -0.02529 2.48033 R13 2.07542 -0.01814 0.00000 -0.04952 -0.04952 2.02590 R14 2.07542 -0.01690 0.00000 -0.04612 -0.04612 2.02930 R15 2.07542 -0.01684 0.00000 -0.04596 -0.04596 2.02946 A1 1.90927 -0.00398 0.00000 -0.00579 -0.00453 1.90474 A2 1.89327 -0.00076 0.00000 0.02467 0.02464 1.91791 A3 1.94790 0.02191 0.00000 0.09796 0.09726 2.04516 A4 1.88854 0.00056 0.00000 -0.03026 -0.03190 1.85664 A5 1.91361 -0.00914 0.00000 -0.05002 -0.05109 1.86251 A6 1.91020 -0.00908 0.00000 -0.03955 -0.04276 1.86744 A7 1.90927 -0.00268 0.00000 0.00990 0.01014 1.91941 A8 1.90922 -0.00414 0.00000 -0.00580 -0.00471 1.90451 A9 1.94788 0.02291 0.00000 0.09992 0.09957 2.04746 A10 1.86847 0.00195 0.00000 -0.01702 -0.01859 1.84989 A11 1.91365 -0.00933 0.00000 -0.04160 -0.04387 1.86978 A12 1.91363 -0.00960 0.00000 -0.05022 -0.05130 1.86234 A13 2.14180 0.00576 0.00000 0.02325 0.02324 2.16503 A14 1.99956 0.00164 0.00000 0.01246 0.01245 2.01200 A15 2.14183 -0.00740 0.00000 -0.03571 -0.03573 2.10611 A16 2.14180 -0.00139 0.00000 -0.00742 -0.00742 2.13438 A17 2.14183 -0.00252 0.00000 -0.01341 -0.01341 2.12842 A18 1.99956 0.00391 0.00000 0.02084 0.02084 2.02039 A19 2.14180 0.00584 0.00000 0.02360 0.02359 2.16539 A20 1.99956 0.00156 0.00000 0.01211 0.01209 2.01165 A21 2.14183 -0.00741 0.00000 -0.03571 -0.03572 2.10611 A22 2.14180 -0.00138 0.00000 -0.00736 -0.00736 2.13443 A23 2.14183 -0.00253 0.00000 -0.01346 -0.01346 2.12837 A24 1.99956 0.00391 0.00000 0.02083 0.02083 2.02038 D1 0.00004 0.00003 0.00000 -0.00263 -0.00238 -0.00234 D2 2.04156 -0.00154 0.00000 -0.02079 -0.02170 2.01986 D3 -2.12082 -0.00142 0.00000 -0.02248 -0.02323 -2.14405 D4 -2.05648 0.00204 0.00000 0.02280 0.02452 -2.03196 D5 -0.01495 0.00048 0.00000 0.00463 0.00520 -0.00975 D6 2.10585 0.00059 0.00000 0.00294 0.00367 2.10952 D7 2.12085 0.00017 0.00000 -0.00533 -0.00515 2.11570 D8 -2.12080 -0.00139 0.00000 -0.02350 -0.02448 -2.14528 D9 0.00000 -0.00128 0.00000 -0.02519 -0.02600 -0.02600 D10 2.09160 0.00119 0.00000 0.00985 0.00988 2.10148 D11 -1.04997 0.00078 0.00000 0.00031 0.00023 -1.04974 D12 -2.07328 0.00438 0.00000 0.03307 0.03150 -2.04178 D13 1.06833 0.00398 0.00000 0.02353 0.02184 1.09018 D14 -0.00432 -0.00582 0.00000 -0.05725 -0.05554 -0.05987 D15 3.13729 -0.00623 0.00000 -0.06679 -0.06519 3.07210 D16 2.09160 0.00059 0.00000 0.00394 0.00403 2.09564 D17 -1.04997 0.00022 0.00000 -0.00492 -0.00493 -1.05490 D18 -0.02672 -0.00478 0.00000 -0.04610 -0.04459 -0.07130 D19 3.11490 -0.00515 0.00000 -0.05496 -0.05355 3.06135 D20 -2.07334 0.00393 0.00000 0.02829 0.02684 -2.04649 D21 1.06828 0.00356 0.00000 0.01944 0.01788 1.08616 D22 -3.14157 -0.00034 0.00000 -0.00730 -0.00722 3.13440 D23 0.00003 -0.00038 0.00000 -0.00787 -0.00779 -0.00776 D24 0.00000 0.00009 0.00000 0.00301 0.00293 0.00293 D25 -3.14159 0.00006 0.00000 0.00244 0.00236 -3.13923 D26 -3.14157 -0.00031 0.00000 -0.00670 -0.00663 3.13499 D27 0.00003 -0.00036 0.00000 -0.00754 -0.00747 -0.00744 D28 0.00000 0.00009 0.00000 0.00287 0.00280 0.00279 D29 -3.14159 0.00004 0.00000 0.00203 0.00196 -3.13963 Item Value Threshold Converged? Maximum Force 0.041107 0.000450 NO RMS Force 0.011166 0.000300 NO Maximum Displacement 0.522854 0.001800 NO RMS Displacement 0.161139 0.001200 NO Predicted change in Energy=-1.523120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314930 1.483637 -0.010252 2 6 0 1.895002 0.016198 -0.063215 3 1 0 1.680645 2.041621 -0.865625 4 1 0 1.686265 1.995203 0.869642 5 1 0 2.522409 -0.102485 -0.938851 6 1 0 2.543494 -0.140832 0.792754 7 6 0 -0.197921 1.632514 -0.005503 8 6 0 -0.875692 2.217897 0.953977 9 1 0 -0.700463 1.227877 -0.861725 10 1 0 -1.944908 2.313202 0.925269 11 1 0 -0.393250 2.632085 1.819474 12 6 0 0.895494 -1.129011 -0.070030 13 6 0 0.799947 -2.015788 -1.032965 14 1 0 0.254548 -1.181909 0.787701 15 1 0 0.086309 -2.817752 -1.005634 16 1 0 1.432562 -1.983315 -1.900203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578818 0.000000 3 H 1.084784 2.189098 0.000000 4 H 1.083422 2.197784 1.735898 0.000000 5 H 2.199110 1.083727 2.304586 2.893109 0.000000 6 H 2.189312 1.085304 2.873644 2.302910 1.732158 7 C 1.520166 2.645020 2.106226 2.108928 3.358802 8 C 2.503538 3.682242 3.142751 2.573000 4.529245 9 H 2.202777 2.973587 2.516320 3.046784 3.487508 10 H 3.491407 4.582383 4.052863 3.645495 5.409936 11 H 2.754035 3.952655 3.443755 2.373222 4.856675 12 C 2.646777 1.520054 3.361895 3.356935 2.110795 13 C 3.682000 2.503702 4.155261 4.526977 2.576133 14 H 2.977629 2.202409 3.893377 3.485767 3.047840 15 H 4.582821 3.491532 5.116152 5.407500 3.648523 16 H 3.950380 2.754346 4.163172 4.854381 2.376864 6 7 8 9 10 6 H 0.000000 7 C 3.361149 0.000000 8 C 4.156973 1.312497 0.000000 9 H 3.890234 1.072099 2.075480 0.000000 10 H 5.117186 2.093236 1.073839 2.433089 0.000000 11 H 4.167455 2.089937 1.073958 3.042204 1.819047 12 C 2.106370 2.970815 3.922689 2.954452 4.572454 13 C 3.144625 3.919378 4.967876 3.577977 5.487173 14 H 2.514585 2.958864 3.586610 3.072413 4.131868 15 H 4.054363 4.570112 5.488469 4.123935 5.846446 16 H 3.446873 4.395746 5.578939 3.992491 6.152288 11 12 13 14 15 11 H 0.000000 12 C 4.401923 0.000000 13 C 5.582369 1.312534 0.000000 14 H 4.003841 1.072060 2.075485 0.000000 15 H 6.157267 2.093319 1.073859 2.433175 0.000000 16 H 6.202540 2.089930 1.073945 3.042169 1.819047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756830 1.020894 -0.226159 2 6 0 0.756234 1.021051 0.224734 3 1 0 -0.849530 1.564567 -1.160280 4 1 0 -1.357723 1.555770 0.499540 5 1 0 1.357897 1.559419 -0.498194 6 1 0 0.849147 1.567964 1.157545 7 6 0 -1.417528 -0.331394 -0.439935 8 6 0 -2.474877 -0.744958 0.218569 9 1 0 -0.964218 -0.948963 -1.189944 10 1 0 -2.922905 -1.704395 0.040011 11 1 0 -2.946569 -0.142557 0.972231 12 6 0 1.419323 -0.329365 0.442115 13 6 0 2.473645 -0.745772 -0.219516 14 1 0 0.969901 -0.943406 1.197288 15 1 0 2.923015 -1.704128 -0.038427 16 1 0 2.941187 -0.147002 -0.978618 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8755608 1.9018115 1.6342875 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 216.2410053649 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) = -231.683239489 A.U. after 12 cycles Convg = 0.8275D-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 -0.005068774 0.004149520 0.002626100 2 6 0.000584373 -0.006688171 -0.002276115 3 1 0.003031268 -0.002457063 -0.001311007 4 1 0.003262126 -0.002263254 0.000328764 5 1 0.000169581 0.003921385 -0.000666637 6 1 0.000012671 0.003939018 0.001444476 7 6 0.007995700 -0.010425826 -0.002341695 8 6 -0.003777137 0.002005828 0.003592358 9 1 -0.002606723 -0.001100942 -0.001186437 10 1 0.000289744 0.000269140 -0.001379242 11 1 0.000745715 -0.000311500 0.000643544 12 6 -0.001351581 0.013218694 0.002147579 13 6 -0.001363293 -0.004002666 -0.003588527 14 1 -0.002681230 -0.000993032 0.001206424 15 1 0.000418849 -0.000001259 0.001397819 16 1 0.000338712 0.000740127 -0.000637403 ------------------------------------------------------------------- Cartesian Forces: Max 0.013218694 RMS 0.003573449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014152704 RMS 0.003619590 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= -9.79D-03 DEPred=-1.52D-02 R= 6.43D-01 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.7961D-01 Trust test= 6.43D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00578 0.01438 0.01439 Eigenvalues --- 0.03066 0.03069 0.03069 0.03069 0.03605 Eigenvalues --- 0.03634 0.05284 0.05425 0.10076 0.10583 Eigenvalues --- 0.13275 0.13298 0.15729 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21798 0.22000 Eigenvalues --- 0.22015 0.24469 0.27929 0.28519 0.30669 Eigenvalues --- 0.31347 0.31348 0.31350 0.33092 0.33765 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.38110 Eigenvalues --- 0.60481 0.61327 RFO step: Lambda=-1.95289384D-03 EMin= 2.36823992D-03 Quartic linear search produced a step of -0.21166. Iteration 1 RMS(Cart)= 0.06880674 RMS(Int)= 0.00086216 Iteration 2 RMS(Cart)= 0.00205730 RMS(Int)= 0.00019271 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00019271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98353 -0.01081 -0.02583 0.00679 -0.01903 2.96450 R2 2.04994 0.00079 0.01494 -0.01782 -0.00287 2.04707 R3 2.04737 0.00032 0.01549 -0.01973 -0.00424 2.04313 R4 2.87270 -0.00357 0.00793 -0.02031 -0.01237 2.86033 R5 2.04795 0.00021 0.01536 -0.01983 -0.00447 2.04348 R6 2.05093 0.00058 0.01473 -0.01807 -0.00334 2.04759 R7 2.87249 -0.00370 0.00798 -0.02072 -0.01275 2.85974 R8 2.48026 0.00438 0.00537 -0.00150 0.00386 2.48412 R9 2.02597 0.00258 0.01047 -0.00790 0.00256 2.02853 R10 2.02926 -0.00023 0.00977 -0.01350 -0.00373 2.02553 R11 2.02949 0.00073 0.00972 -0.01121 -0.00148 2.02800 R12 2.48033 0.00432 0.00535 -0.00156 0.00380 2.48413 R13 2.02590 0.00262 0.01048 -0.00785 0.00263 2.02853 R14 2.02930 -0.00024 0.00976 -0.01352 -0.00376 2.02554 R15 2.02946 0.00074 0.00973 -0.01121 -0.00148 2.02798 A1 1.90474 0.00060 0.00096 -0.01667 -0.01586 1.88888 A2 1.91791 0.00124 -0.00521 0.00004 -0.00473 1.91318 A3 2.04516 -0.01409 -0.02059 -0.02739 -0.04791 1.99725 A4 1.85664 -0.00084 0.00675 0.00584 0.01227 1.86891 A5 1.86251 0.00693 0.01081 0.01589 0.02602 1.88854 A6 1.86744 0.00734 0.00905 0.02598 0.03529 1.90273 A7 1.91941 0.00120 -0.00215 -0.00474 -0.00656 1.91285 A8 1.90451 0.00057 0.00100 -0.01610 -0.01520 1.88931 A9 2.04746 -0.01415 -0.02108 -0.02791 -0.04905 1.99840 A10 1.84989 -0.00049 0.00393 0.01430 0.01791 1.86779 A11 1.86978 0.00723 0.00928 0.02340 0.03264 1.90242 A12 1.86234 0.00695 0.01086 0.01605 0.02622 1.88856 A13 2.16503 0.00068 -0.00492 0.00886 0.00394 2.16897 A14 2.01200 0.00120 -0.00264 0.00963 0.00699 2.01899 A15 2.10611 -0.00188 0.00756 -0.01855 -0.01099 2.09512 A16 2.13438 -0.00111 0.00157 -0.00746 -0.00590 2.12848 A17 2.12842 0.00003 0.00284 -0.00353 -0.00070 2.12772 A18 2.02039 0.00109 -0.00441 0.01099 0.00657 2.02696 A19 2.16539 0.00062 -0.00499 0.00875 0.00375 2.16914 A20 2.01165 0.00124 -0.00256 0.00969 0.00713 2.01878 A21 2.10611 -0.00186 0.00756 -0.01850 -0.01094 2.09517 A22 2.13443 -0.00113 0.00156 -0.00750 -0.00595 2.12848 A23 2.12837 0.00003 0.00285 -0.00354 -0.00070 2.12767 A24 2.02038 0.00110 -0.00441 0.01104 0.00662 2.02701 D1 -0.00234 0.00004 0.00050 0.00576 0.00613 0.00379 D2 2.01986 0.00045 0.00459 0.01110 0.01534 2.03520 D3 -2.14405 0.00000 0.00492 -0.00074 0.00416 -2.13989 D4 -2.03196 0.00001 -0.00519 0.00828 0.00306 -2.02890 D5 -0.00975 0.00041 -0.00110 0.01362 0.01227 0.00252 D6 2.10952 -0.00004 -0.00078 0.00178 0.00109 2.11061 D7 2.11570 -0.00035 0.00109 -0.00627 -0.00492 2.11078 D8 -2.14528 0.00006 0.00518 -0.00093 0.00429 -2.14099 D9 -0.02600 -0.00040 0.00550 -0.01277 -0.00689 -0.03290 D10 2.10148 0.00046 -0.00209 0.02985 0.02773 2.12921 D11 -1.04974 0.00033 -0.00005 0.02229 0.02221 -1.02753 D12 -2.04178 -0.00284 -0.00667 0.00189 -0.00501 -2.04679 D13 1.09018 -0.00297 -0.00462 -0.00568 -0.01052 1.07965 D14 -0.05987 0.00280 0.01176 0.02791 0.03992 -0.01994 D15 3.07210 0.00267 0.01380 0.02035 0.03441 3.10650 D16 2.09564 0.00043 -0.00085 0.03027 0.02938 2.12502 D17 -1.05490 0.00028 0.00104 0.02197 0.02298 -1.03192 D18 -0.07130 0.00303 0.00944 0.03728 0.04701 -0.02429 D19 3.06135 0.00288 0.01133 0.02898 0.04061 3.10196 D20 -2.04649 -0.00295 -0.00568 0.00277 -0.00316 -2.04966 D21 1.08616 -0.00310 -0.00378 -0.00553 -0.00957 1.07659 D22 3.13440 -0.00084 0.00153 -0.02327 -0.02175 3.11265 D23 -0.00776 -0.00050 0.00165 -0.01507 -0.01342 -0.02118 D24 0.00293 -0.00072 -0.00062 -0.01548 -0.01610 -0.01317 D25 -3.13923 -0.00038 -0.00050 -0.00728 -0.00778 3.13618 D26 3.13499 -0.00087 0.00140 -0.02405 -0.02265 3.11234 D27 -0.00744 -0.00050 0.00158 -0.01528 -0.01370 -0.02114 D28 0.00279 -0.00073 -0.00059 -0.01547 -0.01607 -0.01327 D29 -3.13963 -0.00036 -0.00041 -0.00670 -0.00712 3.13643 Item Value Threshold Converged? Maximum Force 0.014153 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.224678 0.001800 NO RMS Displacement 0.070396 0.001200 NO Predicted change in Energy=-1.578592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348257 1.490903 -0.005680 2 6 0 1.924697 0.033192 -0.066978 3 1 0 1.714308 2.036465 -0.866974 4 1 0 1.726553 1.994167 0.873276 5 1 0 2.546726 -0.074253 -0.944975 6 1 0 2.564355 -0.115265 0.794908 7 6 0 -0.163454 1.566880 -0.005277 8 6 0 -0.875651 2.138956 0.939987 9 1 0 -0.651568 1.126631 -0.853940 10 1 0 -1.944907 2.194308 0.889732 11 1 0 -0.419311 2.583839 1.803429 12 6 0 0.875191 -1.057051 -0.070282 13 6 0 0.746664 -1.958226 -1.018642 14 1 0 0.219151 -1.073487 0.779213 15 1 0 0.005460 -2.730996 -0.970162 16 1 0 1.382901 -1.966919 -1.882820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568745 0.000000 3 H 1.083263 2.167339 0.000000 4 H 1.081178 2.183750 1.740807 0.000000 5 H 2.183647 1.081361 2.270272 2.873514 0.000000 6 H 2.167858 1.083535 2.848573 2.271070 1.740455 7 C 1.513619 2.591598 2.118732 2.127570 3.304758 8 C 2.502004 3.645569 3.159668 2.607082 4.490439 9 H 2.202621 2.907242 2.534825 3.064531 3.417528 10 H 3.484461 4.534264 4.062116 3.676947 5.356051 11 H 2.755300 3.936826 3.461647 2.411976 4.839065 12 C 2.592303 1.513309 3.302829 3.305307 2.127207 13 C 3.644790 2.501834 4.113016 4.490095 2.606723 14 H 2.909816 2.202195 3.823248 3.419299 3.064130 15 H 4.534066 3.484242 5.065520 5.356079 3.676540 16 H 3.934639 2.755225 4.143531 4.837805 2.411685 6 7 8 9 10 6 H 0.000000 7 C 3.303157 0.000000 8 C 4.115361 1.314541 0.000000 9 H 3.821408 1.073454 2.072001 0.000000 10 H 5.067204 2.090043 1.071867 2.419307 0.000000 11 H 4.147835 2.090714 1.073172 3.039573 1.820445 12 C 2.118676 2.822769 3.781607 2.777333 4.409752 13 C 3.160612 3.779101 4.822348 3.390947 5.303771 14 H 2.533459 2.780890 3.397680 2.875040 3.920949 15 H 4.062691 4.408092 5.304853 3.914905 5.614424 16 H 3.463333 4.290002 5.470604 3.842878 6.006426 11 12 13 14 15 11 H 0.000000 12 C 4.294486 0.000000 13 C 5.473019 1.314543 0.000000 14 H 3.851323 1.073452 2.072032 0.000000 15 H 6.010051 2.090049 1.071870 2.419362 0.000000 16 H 6.127462 2.090675 1.073162 3.039564 1.820468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750843 1.051874 -0.227209 2 6 0 0.750828 1.052023 0.226606 3 1 0 -0.821747 1.591389 -1.163881 4 1 0 -1.348449 1.590155 0.495333 5 1 0 1.348329 1.589531 -0.496871 6 1 0 0.822490 1.593777 1.162242 7 6 0 -1.343753 -0.326072 -0.429116 8 6 0 -2.402922 -0.776531 0.205916 9 1 0 -0.849627 -0.943268 -1.155210 10 1 0 -2.807212 -1.750666 0.014842 11 1 0 -2.917000 -0.187156 0.940803 12 6 0 1.344867 -0.324767 0.430737 13 6 0 2.401737 -0.777148 -0.206758 14 1 0 0.853707 -0.939489 1.160928 15 1 0 2.807140 -1.750435 -0.013712 16 1 0 2.912883 -0.190103 -0.945530 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6328911 2.0270030 1.7029191 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 218.2198544389 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) = -231.684968031 A.U. after 11 cycles Convg = 0.3247D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003293099 0.000433278 -0.000312824 2 6 -0.001498769 -0.002575168 0.000272267 3 1 0.000557576 0.001058107 -0.001194892 4 1 0.000526752 0.000577796 0.001156291 5 1 0.000689646 -0.000028892 -0.001109222 6 1 0.000962056 -0.000331183 0.001115775 7 6 0.003463287 -0.000358197 -0.000752921 8 6 -0.000991082 0.000767781 0.000980038 9 1 -0.000581346 -0.000438360 -0.001000186 10 1 -0.001275746 -0.000439802 -0.000144214 11 1 0.000658224 0.000522737 0.000912078 12 6 0.002129539 0.002626531 0.000831104 13 6 -0.000177262 -0.001250037 -0.000959801 14 1 -0.000773324 -0.000095117 0.000991034 15 1 -0.001234445 -0.000542281 0.000137071 16 1 0.000837993 0.000072808 -0.000921599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463287 RMS 0.001195742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002498625 RMS 0.000804417 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-03 DEPred=-1.58D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5284D-01 Trust test= 1.09D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00578 0.01425 0.01435 Eigenvalues --- 0.03067 0.03069 0.03069 0.03150 0.03908 Eigenvalues --- 0.03957 0.05418 0.05482 0.09556 0.10212 Eigenvalues --- 0.12996 0.13010 0.15706 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16024 0.21284 0.22000 Eigenvalues --- 0.22000 0.23779 0.27819 0.28520 0.31334 Eigenvalues --- 0.31348 0.31349 0.31562 0.33681 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.34163 0.36874 Eigenvalues --- 0.60473 0.60481 RFO step: Lambda=-1.82419534D-04 EMin= 2.36816581D-03 Quartic linear search produced a step of 0.01621. Iteration 1 RMS(Cart)= 0.03281185 RMS(Int)= 0.00025474 Iteration 2 RMS(Cart)= 0.00051238 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96450 0.00230 -0.00031 0.00726 0.00695 2.97145 R2 2.04707 0.00167 -0.00005 0.00498 0.00493 2.05200 R3 2.04313 0.00139 -0.00007 0.00406 0.00399 2.04712 R4 2.86033 -0.00127 -0.00020 -0.00486 -0.00506 2.85526 R5 2.04348 0.00130 -0.00007 0.00376 0.00368 2.04716 R6 2.04759 0.00150 -0.00005 0.00443 0.00438 2.05196 R7 2.85974 -0.00113 -0.00021 -0.00438 -0.00459 2.85515 R8 2.48412 0.00250 0.00006 0.00414 0.00420 2.48833 R9 2.02853 0.00123 0.00004 0.00353 0.00357 2.03210 R10 2.02553 0.00126 -0.00006 0.00343 0.00337 2.02891 R11 2.02800 0.00123 -0.00002 0.00342 0.00339 2.03140 R12 2.48413 0.00249 0.00006 0.00413 0.00419 2.48832 R13 2.02853 0.00126 0.00004 0.00360 0.00364 2.03217 R14 2.02554 0.00125 -0.00006 0.00342 0.00336 2.02890 R15 2.02798 0.00124 -0.00002 0.00344 0.00342 2.03140 A1 1.88888 0.00049 -0.00026 0.00314 0.00289 1.89177 A2 1.91318 0.00004 -0.00008 -0.00081 -0.00088 1.91230 A3 1.99725 -0.00081 -0.00078 -0.00458 -0.00536 1.99189 A4 1.86891 -0.00016 0.00020 -0.00044 -0.00026 1.86865 A5 1.88854 0.00010 0.00042 0.00076 0.00117 1.88971 A6 1.90273 0.00038 0.00057 0.00217 0.00273 1.90546 A7 1.91285 0.00010 -0.00011 -0.00053 -0.00063 1.91222 A8 1.88931 0.00048 -0.00025 0.00262 0.00238 1.89169 A9 1.99840 -0.00101 -0.00080 -0.00571 -0.00650 1.99190 A10 1.86779 -0.00014 0.00029 0.00074 0.00101 1.86881 A11 1.90242 0.00045 0.00053 0.00257 0.00308 1.90550 A12 1.88856 0.00015 0.00043 0.00070 0.00111 1.88967 A13 2.16897 0.00071 0.00006 0.00342 0.00346 2.17244 A14 2.01899 -0.00033 0.00011 -0.00112 -0.00102 2.01797 A15 2.09512 -0.00038 -0.00018 -0.00214 -0.00234 2.09277 A16 2.12848 -0.00033 -0.00010 -0.00221 -0.00232 2.12616 A17 2.12772 0.00002 -0.00001 0.00004 0.00002 2.12774 A18 2.02696 0.00031 0.00011 0.00223 0.00232 2.02928 A19 2.16914 0.00067 0.00006 0.00326 0.00329 2.17243 A20 2.01878 -0.00027 0.00012 -0.00079 -0.00070 2.01808 A21 2.09517 -0.00040 -0.00018 -0.00230 -0.00250 2.09267 A22 2.12848 -0.00033 -0.00010 -0.00221 -0.00232 2.12616 A23 2.12767 0.00002 -0.00001 0.00006 0.00004 2.12770 A24 2.02701 0.00031 0.00011 0.00222 0.00231 2.02932 D1 0.00379 -0.00010 0.00010 -0.01515 -0.01504 -0.01126 D2 2.03520 0.00007 0.00025 -0.01308 -0.01284 2.02236 D3 -2.13989 -0.00005 0.00007 -0.01401 -0.01395 -2.15384 D4 -2.02890 -0.00020 0.00005 -0.01594 -0.01588 -2.04478 D5 0.00252 -0.00004 0.00020 -0.01388 -0.01368 -0.01116 D6 2.11061 -0.00015 0.00002 -0.01481 -0.01479 2.09582 D7 2.11078 -0.00015 -0.00008 -0.01488 -0.01496 2.09582 D8 -2.14099 0.00001 0.00007 -0.01282 -0.01276 -2.15375 D9 -0.03290 -0.00011 -0.00011 -0.01375 -0.01387 -0.04676 D10 2.12921 -0.00028 0.00045 -0.03545 -0.03500 2.09421 D11 -1.02753 -0.00010 0.00036 -0.02333 -0.02297 -1.05050 D12 -2.04679 -0.00012 -0.00008 -0.03387 -0.03397 -2.08076 D13 1.07965 0.00006 -0.00017 -0.02175 -0.02193 1.05773 D14 -0.01994 -0.00006 0.00065 -0.03282 -0.03216 -0.05210 D15 3.10650 0.00013 0.00056 -0.02069 -0.02012 3.08638 D16 2.12502 -0.00024 0.00048 -0.02981 -0.02934 2.09568 D17 -1.03192 -0.00005 0.00037 -0.01718 -0.01681 -1.04873 D18 -0.02429 -0.00001 0.00076 -0.02705 -0.02628 -0.05056 D19 3.10196 0.00018 0.00066 -0.01442 -0.01375 3.08821 D20 -2.04966 -0.00018 -0.00005 -0.02968 -0.02974 -2.07940 D21 1.07659 0.00002 -0.00016 -0.01705 -0.01721 1.05937 D22 3.11265 0.00044 -0.00035 0.01700 0.01664 3.12929 D23 -0.02118 0.00015 -0.00022 0.00767 0.00745 -0.01373 D24 -0.01317 0.00025 -0.00026 0.00436 0.00411 -0.00907 D25 3.13618 -0.00005 -0.00013 -0.00496 -0.00508 3.13109 D26 3.11234 0.00046 -0.00037 0.01760 0.01723 3.12957 D27 -0.02114 0.00015 -0.00022 0.00785 0.00762 -0.01351 D28 -0.01327 0.00026 -0.00026 0.00444 0.00418 -0.00909 D29 3.13643 -0.00005 -0.00012 -0.00531 -0.00543 3.13101 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.103925 0.001800 NO RMS Displacement 0.033110 0.001200 NO Predicted change in Energy=-9.107343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359620 1.497829 -0.011262 2 6 0 1.937565 0.036375 -0.062727 3 1 0 1.732672 2.044267 -0.872283 4 1 0 1.730861 2.003889 0.871685 5 1 0 2.556030 -0.078257 -0.944726 6 1 0 2.581851 -0.107693 0.799371 7 6 0 -0.149726 1.565922 -0.024549 8 6 0 -0.879917 2.104123 0.929931 9 1 0 -0.626879 1.138830 -0.888424 10 1 0 -1.951392 2.139313 0.871350 11 1 0 -0.437342 2.531451 1.811450 12 6 0 0.882998 -1.045535 -0.051999 13 6 0 0.721036 -1.937901 -1.006624 14 1 0 0.240131 -1.059904 0.809950 15 1 0 -0.036916 -2.696202 -0.950010 16 1 0 1.338780 -1.947364 -1.886319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572423 0.000000 3 H 1.085873 2.174624 0.000000 4 H 1.083288 2.187913 1.744437 0.000000 5 H 2.187875 1.083311 2.277778 2.883676 0.000000 6 H 2.174552 1.085851 2.854201 2.277760 1.744537 7 C 1.510939 2.588002 2.119172 2.128769 3.297145 8 C 2.503789 3.633064 3.174457 2.613350 4.481389 9 H 2.201016 2.910937 2.527362 3.066798 3.408134 10 H 3.486159 4.518720 4.076962 3.684742 5.341591 11 H 2.760385 3.921495 3.485504 2.421277 4.833980 12 C 2.587958 1.510880 3.307822 3.297128 2.128761 13 C 3.633563 2.503728 4.110854 4.481686 2.613295 14 H 2.910264 2.201062 3.833205 3.407773 3.066905 15 H 4.519010 3.486090 5.060585 5.341766 3.684702 16 H 3.922452 2.760300 4.137213 4.834534 2.421126 6 7 8 9 10 6 H 0.000000 7 C 3.307770 0.000000 8 C 4.110111 1.316765 0.000000 9 H 3.833852 1.075343 2.074183 0.000000 10 H 5.060089 2.092226 1.073652 2.419112 0.000000 11 H 4.135808 2.094244 1.074968 3.043786 1.824803 12 C 2.119076 2.808377 3.740642 2.784023 4.362292 13 C 3.173943 3.741588 4.759334 3.361119 5.224206 14 H 2.527938 2.782686 3.358567 2.910431 3.878341 15 H 4.076599 4.362901 5.223787 3.880633 5.510424 16 H 3.484616 4.245588 5.410030 3.792651 5.927132 11 12 13 14 15 11 H 0.000000 12 C 4.243886 0.000000 13 C 5.409112 1.316760 0.000000 14 H 3.789432 1.075379 2.074148 0.000000 15 H 5.925737 2.092216 1.073646 2.419026 0.000000 16 H 6.073540 2.094221 1.074970 3.043761 1.824821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751831 1.063366 0.229994 2 6 0 -0.751715 1.063079 -0.230290 3 1 0 0.823744 1.610719 1.165063 4 1 0 1.353660 1.595332 -0.496867 5 1 0 -1.353592 1.595413 0.496297 6 1 0 -0.823632 1.609746 -1.165734 7 6 0 1.333085 -0.315081 0.442045 8 6 0 2.369947 -0.795428 -0.212214 9 1 0 0.843785 -0.916467 1.187219 10 1 0 2.755090 -1.778849 -0.019144 11 1 0 2.877211 -0.226099 -0.969910 12 6 0 -1.332696 -0.315552 -0.441467 13 6 0 -2.370446 -0.795084 0.211972 14 1 0 -0.842293 -0.918049 -1.185068 15 1 0 -2.755197 -1.778817 0.019742 16 1 0 -2.878810 -0.224726 0.968159 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4644532 2.0668388 1.7260917 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 218.4166630926 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) = -231.685053969 A.U. after 12 cycles Convg = 0.8939D-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 -0.000605250 0.001292899 -0.000121264 2 6 0.000455107 -0.001328857 0.000114159 3 1 0.000289889 -0.000211579 0.000305230 4 1 -0.000106360 -0.000146316 -0.000005066 5 1 -0.000175929 0.000023078 0.000030511 6 1 0.000091627 0.000350887 -0.000300595 7 6 -0.000202463 0.000006110 0.000398710 8 6 0.000059271 -0.000377186 -0.000131150 9 1 0.000014722 0.000246300 0.000120438 10 1 0.000155848 0.000044133 -0.000102054 11 1 0.000011083 0.000100862 -0.000252044 12 6 -0.000213131 -0.000149737 -0.000398744 13 6 -0.000207497 0.000319653 0.000119923 14 1 0.000215339 -0.000167270 -0.000131232 15 1 0.000149218 0.000064276 0.000105563 16 1 0.000068525 -0.000067253 0.000247617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328857 RMS 0.000344074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001035644 RMS 0.000209224 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.59D-05 DEPred=-9.11D-05 R= 9.44D-01 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1563D-01 Trust test= 9.44D-01 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00250 0.00508 0.01423 0.01520 Eigenvalues --- 0.03035 0.03069 0.03069 0.03279 0.03944 Eigenvalues --- 0.03993 0.05432 0.05520 0.09501 0.09836 Eigenvalues --- 0.12961 0.13153 0.15246 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16040 0.20489 0.21993 Eigenvalues --- 0.22000 0.23555 0.27531 0.28519 0.31291 Eigenvalues --- 0.31348 0.31349 0.31956 0.33603 0.33874 Eigenvalues --- 0.33875 0.33875 0.33875 0.34910 0.36947 Eigenvalues --- 0.60481 0.63965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.14909898D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94784 0.05216 Iteration 1 RMS(Cart)= 0.01132692 RMS(Int)= 0.00005061 Iteration 2 RMS(Cart)= 0.00010847 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97145 0.00104 -0.00036 0.00484 0.00447 2.97592 R2 2.05200 -0.00025 -0.00026 0.00028 0.00003 2.05203 R3 2.04712 -0.00011 -0.00021 0.00045 0.00024 2.04736 R4 2.85526 -0.00004 0.00026 -0.00163 -0.00137 2.85389 R5 2.04716 -0.00013 -0.00019 0.00032 0.00013 2.04729 R6 2.05196 -0.00023 -0.00023 0.00020 -0.00003 2.05193 R7 2.85515 -0.00001 0.00024 -0.00142 -0.00118 2.85396 R8 2.48833 -0.00057 -0.00022 0.00013 -0.00009 2.48824 R9 2.03210 -0.00020 -0.00019 0.00026 0.00007 2.03218 R10 2.02891 -0.00015 -0.00018 0.00027 0.00009 2.02900 R11 2.03140 -0.00016 -0.00018 0.00027 0.00009 2.03149 R12 2.48832 -0.00056 -0.00022 0.00015 -0.00007 2.48825 R13 2.03217 -0.00023 -0.00019 0.00019 0.00000 2.03217 R14 2.02890 -0.00015 -0.00017 0.00027 0.00010 2.02899 R15 2.03140 -0.00016 -0.00018 0.00027 0.00009 2.03149 A1 1.89177 -0.00030 -0.00015 -0.00171 -0.00186 1.88990 A2 1.91230 -0.00009 0.00005 -0.00111 -0.00106 1.91124 A3 1.99189 0.00028 0.00028 -0.00063 -0.00035 1.99154 A4 1.86865 0.00004 0.00001 -0.00008 -0.00007 1.86858 A5 1.88971 0.00014 -0.00006 0.00245 0.00239 1.89210 A6 1.90546 -0.00008 -0.00014 0.00113 0.00098 1.90644 A7 1.91222 -0.00008 0.00003 -0.00102 -0.00098 1.91124 A8 1.89169 -0.00029 -0.00012 -0.00175 -0.00187 1.88981 A9 1.99190 0.00027 0.00034 -0.00092 -0.00058 1.99132 A10 1.86881 0.00003 -0.00005 0.00011 0.00005 1.86885 A11 1.90550 -0.00008 -0.00016 0.00114 0.00098 1.90648 A12 1.88967 0.00014 -0.00006 0.00251 0.00246 1.89213 A13 2.17244 0.00012 -0.00018 0.00147 0.00129 2.17372 A14 2.01797 0.00003 0.00005 0.00013 0.00019 2.01816 A15 2.09277 -0.00015 0.00012 -0.00162 -0.00149 2.09128 A16 2.12616 -0.00005 0.00012 -0.00098 -0.00086 2.12530 A17 2.12774 -0.00005 0.00000 -0.00030 -0.00031 2.12744 A18 2.02928 0.00010 -0.00012 0.00129 0.00116 2.03044 A19 2.17243 0.00013 -0.00017 0.00144 0.00127 2.17370 A20 2.01808 0.00001 0.00004 0.00012 0.00015 2.01823 A21 2.09267 -0.00014 0.00013 -0.00157 -0.00144 2.09123 A22 2.12616 -0.00005 0.00012 -0.00099 -0.00087 2.12529 A23 2.12770 -0.00004 0.00000 -0.00025 -0.00026 2.12745 A24 2.02932 0.00009 -0.00012 0.00125 0.00112 2.03044 D1 -0.01126 -0.00014 0.00078 -0.02040 -0.01962 -0.03088 D2 2.02236 -0.00031 0.00067 -0.02182 -0.02115 2.00121 D3 -2.15384 -0.00016 0.00073 -0.02047 -0.01974 -2.17359 D4 -2.04478 0.00003 0.00083 -0.01873 -0.01791 -2.06268 D5 -0.01116 -0.00014 0.00071 -0.02015 -0.01944 -0.03059 D6 2.09582 0.00000 0.00077 -0.01880 -0.01803 2.07779 D7 2.09582 0.00000 0.00078 -0.01892 -0.01814 2.07769 D8 -2.15375 -0.00017 0.00067 -0.02033 -0.01967 -2.17341 D9 -0.04676 -0.00003 0.00072 -0.01898 -0.01826 -0.06502 D10 2.09421 0.00012 0.00183 0.00584 0.00767 2.10187 D11 -1.05050 0.00001 0.00120 0.00204 0.00324 -1.04726 D12 -2.08076 0.00001 0.00177 0.00501 0.00678 -2.07397 D13 1.05773 -0.00009 0.00114 0.00121 0.00235 1.06008 D14 -0.05210 0.00009 0.00168 0.00687 0.00855 -0.04355 D15 3.08638 -0.00001 0.00105 0.00307 0.00412 3.09050 D16 2.09568 0.00011 0.00153 0.00504 0.00657 2.10225 D17 -1.04873 0.00000 0.00088 0.00064 0.00152 -1.04721 D18 -0.05056 0.00009 0.00137 0.00614 0.00752 -0.04305 D19 3.08821 -0.00003 0.00072 0.00174 0.00246 3.09067 D20 -2.07940 0.00002 0.00155 0.00402 0.00557 -2.07383 D21 1.05937 -0.00010 0.00090 -0.00038 0.00051 1.05989 D22 3.12929 -0.00014 -0.00087 -0.00222 -0.00308 3.12621 D23 -0.01373 0.00012 -0.00039 0.00369 0.00330 -0.01043 D24 -0.00907 -0.00003 -0.00021 0.00174 0.00152 -0.00755 D25 3.13109 0.00023 0.00027 0.00764 0.00790 3.13900 D26 3.12957 -0.00015 -0.00090 -0.00276 -0.00365 3.12592 D27 -0.01351 0.00011 -0.00040 0.00319 0.00279 -0.01072 D28 -0.00909 -0.00003 -0.00022 0.00182 0.00160 -0.00749 D29 3.13101 0.00023 0.00028 0.00776 0.00805 3.13906 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.028088 0.001800 NO RMS Displacement 0.011317 0.001200 NO Predicted change in Energy=-1.705009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360833 1.499197 -0.004701 2 6 0 1.939687 0.036065 -0.069022 3 1 0 1.740975 2.053738 -0.857420 4 1 0 1.728070 1.994690 0.886038 5 1 0 2.548023 -0.073500 -0.958758 6 1 0 2.594579 -0.108925 0.784870 7 6 0 -0.147705 1.567208 -0.025626 8 6 0 -0.884284 2.101850 0.925877 9 1 0 -0.620311 1.146753 -0.895286 10 1 0 -1.955237 2.138600 0.858494 11 1 0 -0.447120 2.529262 1.810110 12 6 0 0.885614 -1.045351 -0.050775 13 6 0 0.715935 -1.938738 -1.003052 14 1 0 0.251624 -1.062504 0.817674 15 1 0 -0.040182 -2.698219 -0.937477 16 1 0 1.328870 -1.950982 -1.886132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574790 0.000000 3 H 1.085888 2.175330 0.000000 4 H 1.083417 2.189322 1.744505 0.000000 5 H 2.189296 1.083377 2.277441 2.890156 0.000000 6 H 2.175226 1.085835 2.846554 2.277338 1.744609 7 C 1.510216 2.589109 2.120307 2.128944 3.290837 8 C 2.503941 3.637596 3.174027 2.614855 4.479367 9 H 2.200520 2.910315 2.529768 3.067084 3.395790 10 H 3.485723 4.522319 4.075971 3.686221 5.336210 11 H 2.761026 3.929887 3.482756 2.423041 4.838582 12 C 2.588953 1.510253 3.314614 3.290775 2.128974 13 C 3.637580 2.503962 4.124533 4.479389 2.614884 14 H 2.910147 2.200600 3.838628 3.395732 3.067130 15 H 4.522301 3.485743 5.075433 5.336226 3.686245 16 H 3.929954 2.761040 4.155221 4.838658 2.423076 6 7 8 9 10 6 H 0.000000 7 C 3.314581 0.000000 8 C 4.124306 1.316719 0.000000 9 H 3.838642 1.075382 2.073288 0.000000 10 H 5.075196 2.091729 1.073700 2.416925 0.000000 11 H 4.154886 2.094069 1.075017 3.043105 1.825543 12 C 2.120320 2.809599 3.740490 2.790400 4.362883 13 C 3.173985 3.740707 4.754767 3.364138 5.217777 14 H 2.529788 2.790341 3.363797 2.928365 3.888311 15 H 4.075891 4.363129 5.217782 3.888720 5.503432 16 H 3.482736 4.244928 5.406560 3.791708 5.919713 11 12 13 14 15 11 H 0.000000 12 C 4.244635 0.000000 13 C 5.406440 1.316724 0.000000 14 H 3.791299 1.075380 2.073262 0.000000 15 H 5.919576 2.091724 1.073697 2.416872 0.000000 16 H 6.073625 2.094082 1.075020 3.043094 1.825544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754977 1.065123 0.223498 2 6 0 -0.755024 1.065162 -0.223560 3 1 0 0.835263 1.621804 1.152375 4 1 0 1.350604 1.589688 -0.513965 5 1 0 -1.350607 1.589731 0.513878 6 1 0 -0.835140 1.621597 -1.152537 7 6 0 1.333659 -0.312662 0.441639 8 6 0 2.367931 -0.800074 -0.211400 9 1 0 0.847583 -0.907589 1.194127 10 1 0 2.751648 -1.782492 -0.010285 11 1 0 2.877183 -0.235531 -0.971410 12 6 0 -1.333535 -0.312769 -0.441491 13 6 0 -2.368005 -0.800038 0.211351 14 1 0 -0.847397 -0.907824 -1.193835 15 1 0 -2.751745 -1.782442 0.010230 16 1 0 -2.877400 -0.235389 0.971192 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4463677 2.0682211 1.7250329 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 218.3711466207 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) = -231.685082923 A.U. after 10 cycles Convg = 0.4434D-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 0.000220258 0.000337925 0.000154104 2 6 0.000263422 -0.000068193 -0.000154724 3 1 0.000098241 -0.000134262 0.000322468 4 1 -0.000244191 -0.000174973 -0.000029718 5 1 -0.000273512 -0.000047604 0.000022370 6 1 0.000012477 0.000149118 -0.000312573 7 6 -0.000502458 0.000250528 -0.000171906 8 6 0.000231308 0.000033003 -0.000264599 9 1 0.000085660 -0.000043076 0.000203414 10 1 0.000205029 -0.000002028 0.000059788 11 1 -0.000113286 -0.000170886 -0.000102977 12 6 -0.000150456 -0.000564385 0.000171781 13 6 0.000189149 0.000143363 0.000262350 14 1 0.000035088 0.000102648 -0.000202837 15 1 0.000141629 0.000144172 -0.000063803 16 1 -0.000198358 0.000044650 0.000106863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564385 RMS 0.000202563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000463327 RMS 0.000142552 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.90D-05 DEPred=-1.71D-05 R= 1.70D+00 SS= 1.41D+00 RLast= 6.23D-02 DXNew= 8.4853D-01 1.8680D-01 Trust test= 1.70D+00 RLast= 6.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00048 0.00237 0.00252 0.01422 0.01685 Eigenvalues --- 0.03069 0.03069 0.03166 0.03907 0.03953 Eigenvalues --- 0.04881 0.05438 0.05627 0.09493 0.11093 Eigenvalues --- 0.12959 0.13514 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16917 0.21990 0.22000 Eigenvalues --- 0.23254 0.25055 0.27918 0.28524 0.31338 Eigenvalues --- 0.31349 0.31353 0.32263 0.33692 0.33875 Eigenvalues --- 0.33875 0.33875 0.33878 0.36034 0.43938 Eigenvalues --- 0.60483 0.62996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.00468171D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.44934 -2.30092 -0.14842 Iteration 1 RMS(Cart)= 0.12176372 RMS(Int)= 0.03116686 Iteration 2 RMS(Cart)= 0.05097594 RMS(Int)= 0.00105088 Iteration 3 RMS(Cart)= 0.00185615 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00012582 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97592 0.00010 0.01199 0.03651 0.04850 3.02442 R2 2.05203 -0.00029 0.00080 0.00045 0.00125 2.05328 R3 2.04736 -0.00019 0.00119 0.00216 0.00335 2.05071 R4 2.85389 0.00010 -0.00410 -0.01333 -0.01743 2.83647 R5 2.04729 -0.00017 0.00085 0.00131 0.00216 2.04945 R6 2.05193 -0.00026 0.00057 -0.00011 0.00047 2.05240 R7 2.85396 0.00008 -0.00358 -0.01192 -0.01550 2.83846 R8 2.48824 -0.00046 0.00041 0.00031 0.00072 2.48896 R9 2.03218 -0.00019 0.00071 0.00144 0.00214 2.03432 R10 2.02900 -0.00021 0.00072 0.00071 0.00144 2.03044 R11 2.03149 -0.00020 0.00073 0.00101 0.00174 2.03322 R12 2.48825 -0.00046 0.00045 0.00040 0.00085 2.48910 R13 2.03217 -0.00019 0.00054 0.00100 0.00154 2.03372 R14 2.02899 -0.00021 0.00073 0.00076 0.00150 2.03049 R15 2.03149 -0.00020 0.00074 0.00102 0.00176 2.03325 A1 1.88990 -0.00012 -0.00413 -0.01547 -0.01958 1.87033 A2 1.91124 -0.00003 -0.00273 -0.00785 -0.01058 1.90066 A3 1.99154 0.00019 -0.00165 -0.00703 -0.00862 1.98293 A4 1.86858 0.00004 -0.00022 0.00085 0.00020 1.86878 A5 1.89210 -0.00004 0.00603 0.01787 0.02378 1.91588 A6 1.90644 -0.00005 0.00282 0.01210 0.01480 1.92124 A7 1.91124 -0.00004 -0.00250 -0.00729 -0.00976 1.90148 A8 1.88981 -0.00012 -0.00424 -0.01564 -0.01982 1.87000 A9 1.99132 0.00023 -0.00239 -0.00877 -0.01110 1.98022 A10 1.86885 0.00004 0.00027 0.00226 0.00211 1.87097 A11 1.90648 -0.00006 0.00286 0.01203 0.01475 1.92123 A12 1.89213 -0.00006 0.00618 0.01806 0.02408 1.91621 A13 2.17372 -0.00014 0.00367 0.00981 0.01341 2.18714 A14 2.01816 0.00006 0.00030 0.00183 0.00207 2.02023 A15 2.09128 0.00008 -0.00401 -0.01172 -0.01579 2.07549 A16 2.12530 0.00004 -0.00246 -0.00742 -0.01010 2.11520 A17 2.12744 0.00001 -0.00075 -0.00199 -0.00296 2.12448 A18 2.03044 -0.00005 0.00319 0.00931 0.01227 2.04272 A19 2.17370 -0.00013 0.00360 0.00962 0.01312 2.18682 A20 2.01823 0.00004 0.00027 0.00158 0.00175 2.01998 A21 2.09123 0.00009 -0.00390 -0.01128 -0.01527 2.07596 A22 2.12529 0.00004 -0.00248 -0.00745 -0.01015 2.11514 A23 2.12745 0.00001 -0.00063 -0.00168 -0.00253 2.12491 A24 2.03044 -0.00005 0.00309 0.00903 0.01190 2.04234 D1 -0.03088 -0.00013 -0.05029 -0.23476 -0.28504 -0.31592 D2 2.00121 -0.00018 -0.05371 -0.24479 -0.29847 1.70274 D3 -2.17359 -0.00018 -0.05043 -0.23870 -0.28909 -2.46267 D4 -2.06268 -0.00010 -0.04622 -0.22283 -0.26910 -2.33178 D5 -0.03059 -0.00014 -0.04964 -0.23286 -0.28252 -0.31312 D6 2.07779 -0.00015 -0.04636 -0.22677 -0.27314 1.80465 D7 2.07769 -0.00014 -0.04664 -0.22767 -0.27432 1.80336 D8 -2.17341 -0.00019 -0.05006 -0.23770 -0.28775 -2.46116 D9 -0.06502 -0.00019 -0.04678 -0.23161 -0.27837 -0.34339 D10 2.10187 0.00003 0.01359 0.04971 0.06336 2.16523 D11 -1.04726 0.00007 0.00452 0.03820 0.04270 -1.00456 D12 -2.07397 -0.00002 0.01158 0.03822 0.04967 -2.02430 D13 1.06008 0.00002 0.00251 0.02671 0.02901 1.08909 D14 -0.04355 -0.00002 0.01617 0.05571 0.07207 0.02852 D15 3.09050 0.00002 0.00710 0.04420 0.05141 -3.14128 D16 2.10225 0.00002 0.01175 0.04482 0.05664 2.15889 D17 -1.04721 0.00007 0.00122 0.03155 0.03274 -1.01447 D18 -0.04305 -0.00004 0.01451 0.05138 0.06610 0.02305 D19 3.09067 0.00001 0.00398 0.03810 0.04220 3.13287 D20 -2.07383 -0.00002 0.00923 0.03212 0.04120 -2.03263 D21 1.05989 0.00003 -0.00130 0.01885 0.01731 1.07719 D22 3.12621 0.00003 -0.00508 -0.00281 -0.00782 3.11838 D23 -0.01043 -0.00008 0.00919 0.02203 0.03128 0.02085 D24 -0.00755 -0.00001 0.00433 0.00909 0.01336 0.00581 D25 3.13900 -0.00012 0.01861 0.03393 0.05246 -3.09172 D26 3.12592 0.00005 -0.00639 -0.00444 -0.01075 3.11517 D27 -0.01072 -0.00007 0.00797 0.02021 0.02825 0.01753 D28 -0.00749 0.00000 0.00454 0.00930 0.01377 0.00628 D29 3.13906 -0.00012 0.01890 0.03395 0.05277 -3.09136 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.405520 0.001800 NO RMS Displacement 0.167276 0.001200 NO Predicted change in Energy=-1.852951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382734 1.512132 0.081091 2 6 0 1.967216 0.040802 -0.153467 3 1 0 1.860927 2.166244 -0.642828 4 1 0 1.680525 1.855701 1.066441 5 1 0 2.421141 -0.005058 -1.137356 6 1 0 2.760349 -0.108225 0.573381 7 6 0 -0.108690 1.597010 -0.065298 8 6 0 -0.938819 2.052972 0.849981 9 1 0 -0.504556 1.276286 -1.013619 10 1 0 -1.996276 2.103603 0.666448 11 1 0 -0.588053 2.427392 1.795714 12 6 0 0.936133 -1.042029 -0.010296 13 6 0 0.640345 -1.937644 -0.929712 14 1 0 0.432501 -1.085084 0.939809 15 1 0 -0.094446 -2.700185 -0.747672 16 1 0 1.148340 -1.964775 -1.877802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600453 0.000000 3 H 1.086549 2.183638 0.000000 4 H 1.085188 2.205499 1.746591 0.000000 5 H 2.205622 1.084522 2.296291 2.977861 0.000000 6 H 2.183055 1.086083 2.731544 2.294806 1.747090 7 C 1.500994 2.595948 2.130015 2.132849 3.180562 8 C 2.504657 3.674340 3.174883 2.635666 4.412972 9 H 2.194511 2.894122 2.554413 3.071962 3.196382 10 H 3.479970 4.542762 4.073837 3.706794 5.216678 11 H 2.767965 4.003063 3.465860 2.450534 4.855405 12 C 2.594522 1.502050 3.398288 3.179673 2.133265 13 C 3.670671 2.505473 4.291157 4.410904 2.636141 14 H 2.895837 2.195046 3.887966 3.197158 3.071768 15 H 4.540101 3.480882 5.245628 5.215134 3.707255 16 H 3.997635 2.768795 4.370156 4.852610 2.451280 6 7 8 9 10 6 H 0.000000 7 C 3.398106 0.000000 8 C 4.293148 1.317099 0.000000 9 H 3.885234 1.076516 2.065147 0.000000 10 H 5.246554 2.086880 1.074460 2.394224 0.000000 11 H 4.374385 2.093486 1.075935 3.037164 1.833896 12 C 2.130829 2.838875 3.719483 2.908062 4.353391 13 C 3.178125 3.715111 4.646083 3.412797 5.082439 14 H 2.550961 2.914920 3.425782 3.204688 4.017638 15 H 4.075940 4.351060 5.085072 4.006399 5.356591 16 H 3.471836 4.189464 5.285766 3.739432 5.737031 11 12 13 14 15 11 H 0.000000 12 C 4.197820 0.000000 13 C 5.290600 1.317173 0.000000 14 H 3.756540 1.076197 2.065229 0.000000 15 H 5.744954 2.086935 1.074488 2.394539 0.000000 16 H 5.983386 2.093817 1.075950 3.037304 1.833723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789332 1.089230 -0.127688 2 6 0 0.790912 1.091493 0.125833 3 1 0 -0.983089 1.772457 -0.950032 4 1 0 -1.286326 1.495010 0.747511 5 1 0 1.287506 1.494236 -0.750170 6 1 0 0.982444 1.776250 0.946807 7 6 0 -1.344147 -0.267016 -0.452893 8 6 0 -2.315710 -0.869104 0.201557 9 1 0 -0.913003 -0.755515 -1.309846 10 1 0 -2.676588 -1.834434 -0.102366 11 1 0 -2.809510 -0.402823 1.036051 12 6 0 1.345623 -0.264999 0.455042 13 6 0 2.312828 -0.871619 -0.201821 14 1 0 0.920579 -0.746735 1.318447 15 1 0 2.675929 -1.834746 0.106509 16 1 0 2.801015 -0.411613 -1.043092 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1328256 2.1132880 1.7321499 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 218.0798862063 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) = -231.685613386 A.U. after 12 cycles Convg = 0.9253D-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 0.009655344 -0.010228388 0.001563746 2 6 -0.001544702 0.013941561 -0.001265807 3 1 -0.001195398 0.000252006 0.000668328 4 1 -0.001883111 -0.000673686 -0.000529546 5 1 -0.001586192 -0.000784455 0.000198283 6 1 -0.000464003 -0.001129571 -0.000624192 7 6 -0.004761060 0.001829125 -0.004488138 8 6 0.002322724 0.002493887 -0.001281910 9 1 0.000959576 -0.001982432 0.000812212 10 1 0.000762086 0.000092317 0.001599813 11 1 -0.001475534 -0.002231088 0.000392999 12 6 -0.001262982 -0.004699787 0.004203549 13 6 0.003316012 -0.000180770 0.001328790 14 1 -0.000856038 0.002150201 -0.000639082 15 1 0.000533264 0.000541718 -0.001629626 16 1 -0.002519985 0.000609361 -0.000309420 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941561 RMS 0.003401174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011391588 RMS 0.001801913 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.30D-04 DEPred=-1.85D-04 R= 2.86D+00 SS= 1.41D+00 RLast= 8.72D-01 DXNew= 8.4853D-01 2.6164D+00 Trust test= 2.86D+00 RLast= 8.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.06320 0.00006 0.00237 0.00265 0.01410 Eigenvalues --- 0.01675 0.03069 0.03074 0.03208 0.03982 Eigenvalues --- 0.04013 0.04979 0.05496 0.05710 0.09343 Eigenvalues --- 0.11644 0.12892 0.13608 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16034 0.17958 0.21984 Eigenvalues --- 0.22001 0.23334 0.26619 0.28481 0.28605 Eigenvalues --- 0.31346 0.31349 0.31375 0.32271 0.33864 Eigenvalues --- 0.33875 0.33875 0.33875 0.33892 0.36334 Eigenvalues --- 0.60480 0.62722 RFO step: Lambda=-1.06340132D+00 EMin=-1.06319623D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 8.86D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.75D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10366291 RMS(Int)= 0.03149374 Iteration 2 RMS(Cart)= 0.05139540 RMS(Int)= 0.00710823 Iteration 3 RMS(Cart)= 0.01408804 RMS(Int)= 0.00075900 Iteration 4 RMS(Cart)= 0.00000551 RMS(Int)= 0.00075898 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02442 -0.01139 0.00000 -0.45538 -0.45538 2.56904 R2 2.05328 -0.00082 0.00000 -0.01383 -0.01383 2.03945 R3 2.05071 -0.00121 0.00000 -0.03522 -0.03522 2.01548 R4 2.83647 0.00248 0.00000 0.10056 0.10056 2.93703 R5 2.04945 -0.00081 0.00000 -0.02077 -0.02077 2.02868 R6 2.05240 -0.00060 0.00000 -0.00663 -0.00663 2.04577 R7 2.83846 0.00196 0.00000 0.08090 0.08090 2.91936 R8 2.48896 -0.00040 0.00000 0.00531 0.00531 2.49427 R9 2.03432 -0.00048 0.00000 -0.00972 -0.00972 2.02460 R10 2.03044 -0.00102 0.00000 -0.02587 -0.02587 2.00457 R11 2.03322 -0.00091 0.00000 -0.02371 -0.02371 2.00952 R12 2.48910 -0.00053 0.00000 0.00128 0.00128 2.49038 R13 2.03372 -0.00025 0.00000 -0.00121 -0.00121 2.03251 R14 2.03049 -0.00103 0.00000 -0.02627 -0.02627 2.00421 R15 2.03325 -0.00093 0.00000 -0.02432 -0.02432 2.00893 A1 1.87033 0.00128 0.00000 0.06363 0.06212 1.93244 A2 1.90066 0.00058 0.00000 0.02833 0.02752 1.92818 A3 1.98293 -0.00094 0.00000 -0.04168 -0.04128 1.94165 A4 1.86878 0.00014 0.00000 0.00574 0.00382 1.87260 A5 1.91588 -0.00115 0.00000 -0.05504 -0.05413 1.86175 A6 1.92124 0.00018 0.00000 0.00325 0.00371 1.92496 A7 1.90148 0.00042 0.00000 0.02234 0.02173 1.92321 A8 1.87000 0.00123 0.00000 0.06163 0.06061 1.93061 A9 1.98022 -0.00047 0.00000 -0.02470 -0.02434 1.95588 A10 1.87097 0.00013 0.00000 0.00490 0.00312 1.87409 A11 1.92123 0.00009 0.00000 0.00042 0.00063 1.92186 A12 1.91621 -0.00133 0.00000 -0.06139 -0.06079 1.85542 A13 2.18714 -0.00264 0.00000 -0.10162 -0.10178 2.08536 A14 2.02023 0.00023 0.00000 0.00207 0.00191 2.02214 A15 2.07549 0.00242 0.00000 0.10035 0.10018 2.17567 A16 2.11520 0.00119 0.00000 0.05153 0.05008 2.16528 A17 2.12448 0.00054 0.00000 0.02269 0.02125 2.14572 A18 2.04272 -0.00164 0.00000 -0.07043 -0.07187 1.97084 A19 2.18682 -0.00259 0.00000 -0.10007 -0.10028 2.08655 A20 2.01998 0.00023 0.00000 0.00307 0.00287 2.02285 A21 2.07596 0.00238 0.00000 0.09801 0.09780 2.17376 A22 2.11514 0.00121 0.00000 0.05247 0.05101 2.16615 A23 2.12491 0.00046 0.00000 0.01955 0.01809 2.14300 A24 2.04234 -0.00159 0.00000 -0.06822 -0.06968 1.97266 D1 -0.31592 -0.00033 0.00000 -0.00929 -0.00884 -0.32476 D2 1.70274 0.00069 0.00000 0.04039 0.04206 1.74481 D3 -2.46267 -0.00043 0.00000 -0.00931 -0.00859 -2.47126 D4 -2.33178 -0.00146 0.00000 -0.06384 -0.06499 -2.39677 D5 -0.31312 -0.00044 0.00000 -0.01416 -0.01409 -0.32721 D6 1.80465 -0.00156 0.00000 -0.06386 -0.06474 1.73991 D7 1.80336 -0.00147 0.00000 -0.06024 -0.06103 1.74233 D8 -2.46116 -0.00046 0.00000 -0.01056 -0.01013 -2.47129 D9 -0.34339 -0.00157 0.00000 -0.06026 -0.06079 -0.40417 D10 2.16523 -0.00044 0.00000 -0.02223 -0.02234 2.14289 D11 -1.00456 0.00040 0.00000 0.01313 0.01219 -0.99237 D12 -2.02430 -0.00025 0.00000 -0.00783 -0.00685 -2.03115 D13 1.08909 0.00059 0.00000 0.02753 0.02768 1.11677 D14 0.02852 -0.00066 0.00000 -0.03194 -0.03156 -0.00304 D15 -3.14128 0.00018 0.00000 0.00342 0.00297 -3.13831 D16 2.15889 -0.00049 0.00000 -0.02377 -0.02367 2.13523 D17 -1.01447 0.00046 0.00000 0.01606 0.01525 -0.99922 D18 0.02305 -0.00076 0.00000 -0.03564 -0.03509 -0.01204 D19 3.13287 0.00019 0.00000 0.00418 0.00383 3.13670 D20 -2.03263 -0.00017 0.00000 -0.00489 -0.00419 -2.03682 D21 1.07719 0.00078 0.00000 0.03494 0.03473 1.11193 D22 3.11838 0.00080 0.00000 0.03325 0.03379 -3.13102 D23 0.02085 -0.00161 0.00000 -0.07045 -0.06985 -0.04900 D24 0.00581 -0.00002 0.00000 -0.00156 -0.00216 0.00365 D25 -3.09172 -0.00244 0.00000 -0.10525 -0.10579 3.08567 D26 3.11517 0.00096 0.00000 0.03942 0.04001 -3.12801 D27 0.01753 -0.00148 0.00000 -0.06474 -0.06408 -0.04655 D28 0.00628 0.00002 0.00000 0.00015 -0.00050 0.00578 D29 -3.09136 -0.00242 0.00000 -0.10401 -0.10460 3.08723 Item Value Threshold Converged? Maximum Force 0.011392 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.428237 0.001800 NO RMS Displacement 0.157533 0.001200 NO Predicted change in Energy=-2.001641D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452485 1.414930 0.046202 2 6 0 1.942910 0.157616 -0.117586 3 1 0 1.885280 2.090635 -0.675501 4 1 0 1.696615 1.787332 1.015347 5 1 0 2.377795 0.053735 -1.093576 6 1 0 2.721623 -0.045127 0.606616 7 6 0 -0.085575 1.452715 -0.174052 8 6 0 -0.868709 1.903339 0.788135 9 1 0 -0.430779 1.093586 -1.122576 10 1 0 -1.926113 1.952506 0.719480 11 1 0 -0.500801 2.207464 1.738372 12 6 0 0.858254 -0.921044 0.098281 13 6 0 0.592171 -1.777570 -0.867271 14 1 0 0.363044 -0.904911 1.052917 15 1 0 -0.144324 -2.537902 -0.801627 16 1 0 1.065497 -1.738162 -1.818346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359478 0.000000 3 H 1.079233 2.012747 0.000000 4 H 1.066548 2.000043 1.728164 0.000000 5 H 2.002034 1.073533 2.136894 2.813702 0.000000 6 H 2.014085 1.082574 2.627693 2.139067 1.737425 7 C 1.554210 2.407327 2.131353 2.168603 2.978399 8 C 2.485348 3.431193 3.124383 2.577978 4.183499 9 H 2.239640 2.742343 2.560881 3.094802 2.995032 10 H 3.486720 4.346453 4.061006 3.638541 5.041441 11 H 2.703123 3.690281 3.396147 2.351151 4.576548 12 C 2.410933 1.544858 3.274711 2.979792 2.163267 13 C 3.430252 2.476181 4.083126 4.180021 2.567751 14 H 2.753547 2.234954 3.778615 3.004663 3.096072 15 H 4.346665 3.477108 5.055547 5.039653 3.628072 16 H 3.683515 2.693774 4.078949 4.566972 2.336304 6 7 8 9 10 6 H 0.000000 7 C 3.276177 0.000000 8 C 4.089004 1.319911 0.000000 9 H 3.771526 1.071371 2.120920 0.000000 10 H 5.060111 2.106126 1.060770 2.523279 0.000000 11 H 4.091338 2.097480 1.063390 3.070936 1.770497 12 C 2.120797 2.568991 3.381633 2.685299 4.049182 13 C 3.115810 3.372630 4.292276 3.058618 4.772106 14 H 2.549766 2.695388 3.077921 3.058907 3.676446 15 H 4.051016 4.040091 4.772495 3.656880 5.064810 16 H 3.389626 3.769664 4.878056 3.277458 5.386215 11 12 13 14 15 11 H 0.000000 12 C 3.784770 0.000000 13 C 4.885126 1.317850 0.000000 14 H 3.301962 1.075557 2.121592 0.000000 15 H 5.394180 2.104573 1.060584 2.522581 0.000000 16 H 5.538185 2.093823 1.063078 3.071140 1.771149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666572 1.117461 -0.127024 2 6 0 0.669115 1.109646 0.126076 3 1 0 -0.893871 1.766910 -0.958465 4 1 0 -1.204288 1.484159 0.717913 5 1 0 1.210038 1.473109 -0.727019 6 1 0 0.903110 1.760737 0.958719 7 6 0 -1.174466 -0.299015 -0.515878 8 6 0 -2.140816 -0.858487 0.187915 9 1 0 -0.690322 -0.754729 -1.355976 10 1 0 -2.535618 -1.823542 -0.007105 11 1 0 -2.568778 -0.401929 1.047683 12 6 0 1.177250 -0.295593 0.518110 13 6 0 2.134886 -0.861082 -0.188915 14 1 0 0.699284 -0.747525 1.369067 15 1 0 2.529169 -1.825750 0.008049 16 1 0 2.554886 -0.409018 -1.054578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9504178 2.5044126 1.9911039 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 225.9957954501 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) = -231.650247241 A.U. after 12 cycles Convg = 0.5158D-08 -V/T = 1.9993 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 -0.072127481 0.128609414 0.002013924 2 6 0.042982116 -0.142501081 -0.005400701 3 1 0.003035530 0.009243302 0.000382484 4 1 -0.006856054 0.012646041 0.011721232 5 1 0.002187396 -0.013361083 -0.006797472 6 1 0.007742033 -0.003929588 -0.002286577 7 6 0.017850439 0.022001726 0.021394616 8 6 -0.004029495 -0.007093552 -0.010175644 9 1 -0.003840943 0.002375308 0.000583619 10 1 -0.011005176 -0.000975474 -0.006558998 11 1 0.008754878 0.003847856 0.005131330 12 6 0.023195430 -0.003041316 -0.016261263 13 6 -0.008295333 0.000602623 0.008516293 14 1 0.000070185 -0.004343295 -0.003249661 15 1 -0.008500386 -0.007131607 0.006532377 16 1 0.008836860 0.003050726 -0.005545561 ------------------------------------------------------------------- Cartesian Forces: Max 0.142501081 RMS 0.031517243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.185390205 RMS 0.024031478 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00237 0.00265 0.01493 0.01739 Eigenvalues --- 0.03069 0.03078 0.03204 0.04080 0.04199 Eigenvalues --- 0.04768 0.05410 0.05689 0.09195 0.10058 Eigenvalues --- 0.12699 0.13080 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16090 0.21165 0.21940 Eigenvalues --- 0.22001 0.23946 0.27543 0.28517 0.31329 Eigenvalues --- 0.31348 0.31350 0.32212 0.33840 0.33875 Eigenvalues --- 0.33875 0.33875 0.33876 0.35960 0.51997 Eigenvalues --- 0.60487 0.62856 RFO step: Lambda=-3.67468795D-03 EMin= 5.74929146D-05 Quartic linear search produced a step of -0.86122. Iteration 1 RMS(Cart)= 0.15814528 RMS(Int)= 0.02902637 Iteration 2 RMS(Cart)= 0.06528178 RMS(Int)= 0.00062879 Iteration 3 RMS(Cart)= 0.00082111 RMS(Int)= 0.00026980 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00026980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56904 0.18539 0.39218 -0.00709 0.38508 2.95413 R2 2.03945 0.00675 0.01191 -0.00127 0.01064 2.05009 R3 2.01548 0.01350 0.03034 -0.00181 0.02853 2.04401 R4 2.93703 -0.00863 -0.08661 0.00786 -0.07875 2.85828 R5 2.02868 0.00836 0.01788 -0.00108 0.01681 2.04549 R6 2.04577 0.00478 0.00571 -0.00071 0.00500 2.05077 R7 2.91936 -0.00456 -0.06967 0.00585 -0.06382 2.85554 R8 2.49427 -0.00617 -0.00458 -0.00034 -0.00492 2.48935 R9 2.02460 -0.00008 0.00837 -0.00079 0.00758 2.03218 R10 2.00457 0.01135 0.02228 -0.00263 0.01965 2.02421 R11 2.00952 0.00871 0.02042 -0.00236 0.01806 2.02757 R12 2.49038 -0.00310 -0.00110 -0.00056 -0.00166 2.48871 R13 2.03251 -0.00298 0.00104 -0.00024 0.00080 2.03331 R14 2.00421 0.01142 0.02263 -0.00265 0.01998 2.02419 R15 2.00893 0.00901 0.02095 -0.00240 0.01855 2.02747 A1 1.93244 -0.00514 -0.05350 -0.00296 -0.05587 1.87658 A2 1.92818 0.00090 -0.02370 0.00721 -0.01638 1.91180 A3 1.94165 0.02929 0.03555 -0.01088 0.02464 1.96629 A4 1.87260 0.00053 -0.00329 0.00020 -0.00281 1.86979 A5 1.86175 -0.01068 0.04662 -0.00113 0.04522 1.90697 A6 1.92496 -0.01648 -0.00320 0.00770 0.00422 1.92917 A7 1.92321 0.00208 -0.01872 0.00701 -0.01158 1.91163 A8 1.93061 -0.00458 -0.05220 -0.00332 -0.05505 1.87556 A9 1.95588 0.02597 0.02096 -0.00961 0.01133 1.96721 A10 1.87409 -0.00038 -0.00269 0.00022 -0.00224 1.87186 A11 1.92186 -0.01544 -0.00054 0.00749 0.00675 1.92861 A12 1.85542 -0.00921 0.05235 -0.00170 0.05037 1.90579 A13 2.08536 0.01786 0.08766 -0.00763 0.08011 2.16547 A14 2.02214 -0.00465 -0.00165 0.00116 -0.00040 2.02174 A15 2.17567 -0.01320 -0.08628 0.00642 -0.07977 2.09590 A16 2.16528 -0.00404 -0.04313 0.00297 -0.03962 2.12566 A17 2.14572 -0.00377 -0.01830 0.00103 -0.01673 2.12899 A18 1.97084 0.00792 0.06190 -0.00479 0.05764 2.02848 A19 2.08655 0.01830 0.08636 -0.00715 0.07932 2.16587 A20 2.02285 -0.00483 -0.00247 0.00093 -0.00142 2.02143 A21 2.17376 -0.01346 -0.08423 0.00615 -0.07798 2.09578 A22 2.16615 -0.00412 -0.04393 0.00316 -0.04024 2.12591 A23 2.14300 -0.00336 -0.01558 0.00077 -0.01428 2.12873 A24 1.97266 0.00760 0.06001 -0.00471 0.05583 2.02849 D1 -0.32476 -0.00309 0.00761 -0.25871 -0.25123 -0.57599 D2 1.74481 -0.00511 -0.03623 -0.25610 -0.29284 1.45197 D3 -2.47126 -0.00293 0.00740 -0.26667 -0.25944 -2.73070 D4 -2.39677 -0.00107 0.05597 -0.26167 -0.20537 -2.60214 D5 -0.32721 -0.00309 0.01213 -0.25905 -0.24698 -0.57419 D6 1.73991 -0.00091 0.05576 -0.26963 -0.21359 1.52632 D7 1.74233 -0.00100 0.05256 -0.26901 -0.21622 1.52611 D8 -2.47129 -0.00302 0.00873 -0.26640 -0.25783 -2.72912 D9 -0.40417 -0.00085 0.05235 -0.27697 -0.22443 -0.62860 D10 2.14289 0.00253 0.01924 0.03045 0.04977 2.19267 D11 -0.99237 0.00183 -0.01050 0.03995 0.02987 -0.96250 D12 -2.03115 0.00653 0.00590 0.01980 0.02518 -2.00597 D13 1.11677 0.00582 -0.02384 0.02929 0.00528 1.12205 D14 -0.00304 -0.00732 0.02718 0.02337 0.05046 0.04742 D15 -3.13831 -0.00803 -0.00256 0.03287 0.03057 -3.10774 D16 2.13523 0.00276 0.02038 0.03136 0.05177 2.18700 D17 -0.99922 0.00192 -0.01314 0.04157 0.02882 -0.97039 D18 -0.01204 -0.00696 0.03022 0.02366 0.05378 0.04174 D19 3.13670 -0.00780 -0.00330 0.03387 0.03083 -3.11565 D20 -2.03682 0.00635 0.00361 0.02056 0.02369 -2.01312 D21 1.11193 0.00551 -0.02991 0.03077 0.00074 1.11267 D22 -3.13102 -0.00092 -0.02910 0.00840 -0.02095 3.13122 D23 -0.04900 0.00180 0.06015 -0.00940 0.05050 0.00151 D24 0.00365 -0.00010 0.00186 -0.00201 0.00009 0.00374 D25 3.08567 0.00262 0.09111 -0.01982 0.07154 -3.12597 D26 -3.12801 -0.00123 -0.03446 0.00917 -0.02555 3.12963 D27 -0.04655 0.00162 0.05519 -0.00825 0.04667 0.00012 D28 0.00578 -0.00026 0.00043 -0.00200 -0.00131 0.00447 D29 3.08723 0.00259 0.09008 -0.01943 0.07092 -3.12504 Item Value Threshold Converged? Maximum Force 0.185390 0.000450 NO RMS Force 0.024031 0.000300 NO Maximum Displacement 0.571445 0.001800 NO RMS Displacement 0.201336 0.001200 NO Predicted change in Energy=-1.050722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409159 1.488741 0.146665 2 6 0 1.968448 0.075527 -0.219109 3 1 0 1.953961 2.218270 -0.443169 4 1 0 1.615943 1.701507 1.186821 5 1 0 2.267010 0.062712 -1.259468 6 1 0 2.862850 -0.084322 0.374349 7 6 0 -0.070400 1.621482 -0.138042 8 6 0 -0.962439 2.000990 0.753889 9 1 0 -0.376158 1.395982 -1.144078 10 1 0 -2.001443 2.091633 0.509646 11 1 0 -0.689155 2.246927 1.761879 12 6 0 0.981086 -1.033333 0.061818 13 6 0 0.587733 -1.915842 -0.833089 14 1 0 0.607338 -1.083847 1.069536 15 1 0 -0.106873 -2.694420 -0.590779 16 1 0 0.952311 -1.902864 -1.842055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563256 0.000000 3 H 1.084862 2.154474 0.000000 4 H 1.081644 2.178236 1.743034 0.000000 5 H 2.178687 1.082427 2.326107 3.015604 0.000000 6 H 2.153969 1.085219 2.606980 2.324666 1.745280 7 C 1.512539 2.559971 2.132439 2.146024 3.025036 8 C 2.501120 3.639263 3.159992 2.631573 4.270816 9 H 2.204990 2.845408 2.568440 3.081380 2.962644 10 H 3.482448 4.511741 4.070518 3.700844 5.046383 11 H 2.754394 3.962594 3.442255 2.437550 4.757966 12 C 2.559552 1.511084 3.431388 3.024570 2.144928 13 C 3.636736 2.499779 4.371441 4.268778 2.629914 14 H 2.848301 2.203946 3.873712 2.964665 3.081131 15 H 4.510102 3.481049 5.329479 5.045011 3.699222 16 H 3.958119 2.753274 4.465863 4.754576 2.435433 6 7 8 9 10 6 H 0.000000 7 C 3.431656 0.000000 8 C 4.373261 1.317309 0.000000 9 H 3.871446 1.075382 2.076545 0.000000 10 H 5.330519 2.090328 1.071168 2.420802 0.000000 11 H 4.469530 2.093738 1.072946 3.044119 1.820523 12 C 2.130572 2.862448 3.669246 3.032799 4.342976 13 C 3.160464 3.664545 4.501456 3.463232 4.956473 14 H 2.563137 3.039141 3.475637 3.466540 4.147636 15 H 4.069809 4.339736 4.958528 4.136429 5.263710 16 H 3.445244 4.046061 5.064116 3.624139 5.496468 11 12 13 14 15 11 H 0.000000 12 C 4.054629 0.000000 13 C 5.068821 1.316969 0.000000 14 H 3.640644 1.075981 2.076676 0.000000 15 H 5.503723 2.090155 1.071156 2.420886 0.000000 16 H 5.736159 2.093238 1.072892 3.044200 1.820473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780242 1.101420 -0.030905 2 6 0 0.781864 1.101037 0.029032 3 1 0 -1.080045 1.874761 -0.730181 4 1 0 -1.179305 1.374611 0.936602 5 1 0 1.181208 1.371309 -0.940053 6 1 0 1.081122 1.875550 0.727797 7 6 0 -1.346394 -0.226442 -0.482599 8 6 0 -2.244054 -0.914193 0.193055 9 1 0 -0.980274 -0.596269 -1.423678 10 1 0 -2.627314 -1.847729 -0.166143 11 1 0 -2.640506 -0.567047 1.127682 12 6 0 1.347966 -0.224121 0.483852 13 6 0 2.240854 -0.916670 -0.192560 14 1 0 0.987487 -0.587680 1.430221 15 1 0 2.625650 -1.848248 0.170030 16 1 0 2.632010 -0.575443 -1.131526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9024114 2.1972241 1.7825142 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 219.0749620963 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) = -231.688688499 A.U. after 13 cycles Convg = 0.3498D-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 -0.000379122 -0.002730682 -0.003383630 2 6 -0.001437727 0.002232805 0.002950917 3 1 0.000519709 0.001687635 0.000342275 4 1 -0.002671273 -0.000098106 0.002083915 5 1 -0.001946435 -0.001691143 -0.001477814 6 1 0.001501925 -0.000833664 -0.000730882 7 6 0.002234329 0.003175161 0.002693907 8 6 0.001184342 -0.000094894 -0.002899976 9 1 -0.000047756 -0.000970284 0.000213327 10 1 -0.001685480 0.000082630 -0.000426244 11 1 0.000554340 -0.000553154 0.001305967 12 6 0.003343560 -0.001046485 -0.001744269 13 6 0.000642359 0.000565419 0.002621296 14 1 -0.000657221 0.000710715 -0.000610907 15 1 -0.001195458 -0.001196731 0.000418348 16 1 0.000039906 0.000760775 -0.001356230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383630 RMS 0.001645874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002214017 RMS 0.000984881 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 DE= -3.08D-03 DEPred=-1.05D-02 R= 2.93D-01 Trust test= 2.93D-01 RLast= 8.22D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00262 0.01424 0.01655 Eigenvalues --- 0.03047 0.03069 0.03069 0.03798 0.04086 Eigenvalues --- 0.04580 0.05511 0.05552 0.07795 0.09226 Eigenvalues --- 0.12809 0.13084 0.15759 0.15999 0.16000 Eigenvalues --- 0.16000 0.16037 0.16267 0.21964 0.21999 Eigenvalues --- 0.22845 0.24279 0.28478 0.29034 0.31338 Eigenvalues --- 0.31349 0.31377 0.32408 0.33870 0.33875 Eigenvalues --- 0.33875 0.33875 0.33972 0.38366 0.58146 Eigenvalues --- 0.60607 0.64107 RFO step: Lambda=-1.59916685D-03 EMin= 2.27357785D-05 Quartic linear search produced a step of 0.80642. Iteration 1 RMS(Cart)= 0.11006718 RMS(Int)= 0.08337146 Iteration 2 RMS(Cart)= 0.12062007 RMS(Int)= 0.01199272 Iteration 3 RMS(Cart)= 0.02088969 RMS(Int)= 0.00016142 Iteration 4 RMS(Cart)= 0.00025774 RMS(Int)= 0.00006056 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95413 0.00054 -0.05668 -0.01120 -0.06789 2.88624 R2 2.05009 0.00121 -0.00257 0.00274 0.00017 2.05026 R3 2.04401 0.00147 -0.00540 0.00326 -0.00214 2.04187 R4 2.85828 -0.00221 0.01759 -0.01264 0.00496 2.86324 R5 2.04549 0.00090 -0.00319 0.00191 -0.00128 2.04421 R6 2.05077 0.00096 -0.00132 0.00206 0.00074 2.05150 R7 2.85554 -0.00139 0.01377 -0.01000 0.00377 2.85931 R8 2.48935 -0.00157 0.00032 -0.00204 -0.00172 2.48763 R9 2.03218 0.00002 -0.00173 0.00053 -0.00120 2.03098 R10 2.02421 0.00174 -0.00502 0.00322 -0.00180 2.02241 R11 2.02757 0.00124 -0.00456 0.00231 -0.00225 2.02533 R12 2.48871 -0.00108 -0.00031 -0.00153 -0.00184 2.48687 R13 2.03331 -0.00038 -0.00033 -0.00032 -0.00065 2.03265 R14 2.02419 0.00174 -0.00508 0.00323 -0.00185 2.02234 R15 2.02747 0.00130 -0.00466 0.00244 -0.00223 2.02525 A1 1.87658 0.00057 0.00504 -0.00194 0.00293 1.87950 A2 1.91180 0.00040 0.00899 -0.00289 0.00611 1.91791 A3 1.96629 0.00131 -0.01342 -0.00736 -0.02081 1.94548 A4 1.86979 0.00034 0.00081 0.00385 0.00459 1.87438 A5 1.90697 -0.00118 -0.00718 0.00950 0.00225 1.90922 A6 1.92917 -0.00144 0.00640 -0.00055 0.00591 1.93509 A7 1.91163 0.00045 0.00819 -0.00304 0.00516 1.91679 A8 1.87556 0.00069 0.00449 -0.00130 0.00305 1.87861 A9 1.96721 0.00104 -0.01049 -0.00857 -0.01908 1.94813 A10 1.87186 0.00015 0.00072 0.00318 0.00383 1.87569 A11 1.92861 -0.00128 0.00595 -0.00013 0.00587 1.93448 A12 1.90579 -0.00105 -0.00840 0.01050 0.00205 1.90784 A13 2.16547 0.00195 -0.01747 0.01044 -0.00707 2.15840 A14 2.02174 -0.00108 0.00122 -0.00227 -0.00109 2.02065 A15 2.09590 -0.00087 0.01646 -0.00819 0.00823 2.10412 A16 2.12566 0.00018 0.00844 -0.00273 0.00558 2.13124 A17 2.12899 -0.00046 0.00364 -0.00349 0.00002 2.12901 A18 2.02848 0.00028 -0.01148 0.00606 -0.00555 2.02293 A19 2.16587 0.00196 -0.01690 0.01037 -0.00658 2.15929 A20 2.02143 -0.00103 0.00117 -0.00217 -0.00104 2.02038 A21 2.09578 -0.00092 0.01599 -0.00822 0.00772 2.10351 A22 2.12591 0.00016 0.00868 -0.00284 0.00572 2.13163 A23 2.12873 -0.00042 0.00308 -0.00317 -0.00022 2.12851 A24 2.02849 0.00026 -0.01117 0.00585 -0.00544 2.02305 D1 -0.57599 -0.00111 -0.20972 -0.21417 -0.42389 -0.99988 D2 1.45197 -0.00031 -0.20223 -0.21272 -0.41490 1.03706 D3 -2.73070 -0.00052 -0.21615 -0.20575 -0.42187 3.13061 D4 -2.60214 -0.00204 -0.21802 -0.21614 -0.43423 -3.03637 D5 -0.57419 -0.00124 -0.21053 -0.21469 -0.42524 -0.99943 D6 1.52632 -0.00145 -0.22445 -0.20773 -0.43221 1.09412 D7 1.52611 -0.00140 -0.22358 -0.20815 -0.43175 1.09437 D8 -2.72912 -0.00060 -0.21609 -0.20670 -0.42276 3.13131 D9 -0.62860 -0.00081 -0.23001 -0.19974 -0.42972 -1.05833 D10 2.19267 -0.00025 0.02212 0.03008 0.05218 2.24485 D11 -0.96250 0.00013 0.03392 0.02795 0.06178 -0.90072 D12 -2.00597 0.00050 0.01478 0.02937 0.04425 -1.96172 D13 1.12205 0.00088 0.02658 0.02725 0.05385 1.17590 D14 0.04742 -0.00065 0.01524 0.03951 0.05479 0.10221 D15 -3.10774 -0.00027 0.02704 0.03738 0.06439 -3.04335 D16 2.18700 -0.00028 0.02267 0.02794 0.05059 2.23759 D17 -0.97039 0.00015 0.03555 0.02600 0.06145 -0.90894 D18 0.04174 -0.00066 0.01507 0.03812 0.05323 0.09497 D19 -3.11565 -0.00023 0.02795 0.03617 0.06409 -3.05156 D20 -2.01312 0.00054 0.01573 0.02796 0.04378 -1.96934 D21 1.11267 0.00097 0.02861 0.02602 0.05464 1.16731 D22 3.13122 0.00024 0.01035 -0.00171 0.00869 3.13991 D23 0.00151 -0.00049 -0.01560 0.01493 -0.00062 0.00089 D24 0.00374 -0.00015 -0.00167 0.00045 -0.00127 0.00247 D25 -3.12597 -0.00089 -0.02762 0.01709 -0.01058 -3.13655 D26 3.12963 0.00030 0.01166 -0.00199 0.00973 3.13935 D27 0.00012 -0.00045 -0.01404 0.01413 0.00015 0.00027 D28 0.00447 -0.00015 -0.00146 -0.00003 -0.00155 0.00292 D29 -3.12504 -0.00090 -0.02716 0.01609 -0.01113 -3.13616 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.657575 0.001800 NO RMS Displacement 0.240105 0.001200 NO Predicted change in Energy=-3.785240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405168 1.430201 0.253142 2 6 0 1.925335 0.115480 -0.324507 3 1 0 2.057325 2.224221 -0.095195 4 1 0 1.469676 1.408937 1.331517 5 1 0 1.959826 0.177216 -1.403941 6 1 0 2.943743 -0.018124 0.026981 7 6 0 -0.013997 1.710833 -0.197334 8 6 0 -0.995735 2.009731 0.627141 9 1 0 -0.187461 1.656490 -1.256597 10 1 0 -1.989527 2.205016 0.281305 11 1 0 -0.847430 2.074593 1.686603 12 6 0 1.083977 -1.060655 0.120725 13 6 0 0.568599 -1.944922 -0.706498 14 1 0 0.924602 -1.146655 1.181005 15 1 0 -0.021627 -2.769043 -0.363367 16 1 0 0.716899 -1.884178 -1.766163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527332 0.000000 3 H 1.084949 2.125275 0.000000 4 H 1.080512 2.150133 1.745144 0.000000 5 H 2.150242 1.081748 2.431573 3.039755 0.000000 6 H 2.125090 1.085610 2.414286 2.431294 1.747509 7 C 1.515161 2.514426 2.136440 2.151700 2.775583 8 C 2.498012 3.609220 3.144670 2.633506 4.027250 9 H 2.206125 2.776223 2.590412 3.083135 2.611667 10 H 3.482109 4.478763 4.064373 3.701726 4.748623 11 H 2.746680 3.946000 3.410982 2.436836 4.586087 12 C 2.514968 1.513080 3.432847 2.777349 2.150359 13 C 3.607244 2.496379 4.468976 4.026638 2.631617 14 H 2.780658 2.204772 3.778168 2.617406 3.083224 15 H 4.477664 3.480322 5.415408 4.748908 3.699918 16 H 3.941625 2.745418 4.633337 4.583328 2.434218 6 7 8 9 10 6 H 0.000000 7 C 3.433342 0.000000 8 C 4.471227 1.316399 0.000000 9 H 3.775758 1.074747 2.080037 0.000000 10 H 5.417027 2.091896 1.070215 2.431762 0.000000 11 H 4.637543 2.091925 1.071756 3.045127 1.815560 12 C 2.134101 2.997976 3.742851 3.300978 4.487407 13 C 3.145131 3.736738 4.457018 3.720807 4.974108 14 H 2.585011 3.308478 3.735938 3.877656 4.531590 15 H 4.063661 4.482958 4.976612 4.517821 5.387903 16 H 3.414140 3.989930 4.880937 3.689696 5.313979 11 12 13 14 15 11 H 0.000000 12 C 4.001511 0.000000 13 C 4.887593 1.315994 0.000000 14 H 3.711087 1.075635 2.080056 0.000000 15 H 5.324015 2.091720 1.070178 2.431578 0.000000 16 H 5.480929 2.091239 1.071714 3.045140 1.815556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752642 1.069663 0.124052 2 6 0 0.753973 1.068228 -0.126656 3 1 0 -1.161331 1.966842 -0.328892 4 1 0 -0.948644 1.125472 1.185171 5 1 0 0.949070 1.119361 -1.189436 6 1 0 1.163160 1.967417 0.323427 7 6 0 -1.417186 -0.148519 -0.484329 8 6 0 -2.223105 -0.948888 0.181112 9 1 0 -1.195989 -0.333381 -1.519693 10 1 0 -2.680627 -1.802493 -0.274292 11 1 0 -2.462920 -0.783556 1.212527 12 6 0 1.419749 -0.145031 0.485025 13 6 0 2.219330 -0.952138 -0.179119 14 1 0 1.206034 -0.321288 1.524375 15 1 0 2.678706 -1.802803 0.279819 16 1 0 2.451831 -0.795462 -1.213512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9041665 2.1778863 1.7894482 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 219.4079731938 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) = -231.690857902 A.U. after 12 cycles Convg = 0.9148D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004776127 0.008381202 -0.005719532 2 6 0.003509014 -0.008706667 0.004738889 3 1 0.000056593 0.002942072 0.000395047 4 1 -0.002109860 0.000391002 0.002849715 5 1 -0.001065987 -0.001741211 -0.001977962 6 1 0.001768486 -0.002010585 -0.000786599 7 6 0.003034872 0.001995540 0.008474597 8 6 -0.000089137 0.000027014 -0.003275023 9 1 -0.000347623 -0.000273131 -0.000715782 10 1 -0.002200188 0.000462872 -0.001416476 11 1 0.000877803 -0.000505733 0.001987318 12 6 0.002969927 0.000343454 -0.006942226 13 6 -0.000215475 -0.000397086 0.002882897 14 1 -0.000403531 0.000010748 0.000126093 15 1 -0.001283602 -0.001855478 0.001423484 16 1 0.000274835 0.000935987 -0.002044440 ------------------------------------------------------------------- Cartesian Forces: Max 0.008706667 RMS 0.003096775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014419749 RMS 0.002390020 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.17D-03 DEPred=-3.79D-03 R= 5.73D-01 SS= 1.41D+00 RLast= 1.30D+00 DXNew= 1.4270D+00 3.8872D+00 Trust test= 5.73D-01 RLast= 1.30D+00 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00238 0.00242 0.00699 0.01431 Eigenvalues --- 0.01921 0.03069 0.03069 0.03386 0.04203 Eigenvalues --- 0.04691 0.05311 0.05543 0.06523 0.09043 Eigenvalues --- 0.12684 0.12969 0.15730 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16258 0.21947 0.21998 Eigenvalues --- 0.22098 0.23040 0.27124 0.28509 0.31330 Eigenvalues --- 0.31341 0.31349 0.32211 0.33301 0.33875 Eigenvalues --- 0.33875 0.33875 0.33877 0.36031 0.60045 Eigenvalues --- 0.60810 0.62482 RFO step: Lambda=-2.09813841D-03 EMin= 2.10254398D-03 Quartic linear search produced a step of -0.08798. Iteration 1 RMS(Cart)= 0.10053884 RMS(Int)= 0.00413062 Iteration 2 RMS(Cart)= 0.00544904 RMS(Int)= 0.00090708 Iteration 3 RMS(Cart)= 0.00002323 RMS(Int)= 0.00090689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88624 0.01442 0.00597 -0.04603 -0.04006 2.84618 R2 2.05026 0.00206 -0.00001 0.01850 0.01849 2.06875 R3 2.04187 0.00271 0.00019 0.02217 0.02236 2.06423 R4 2.86324 -0.00238 -0.00044 -0.02614 -0.02658 2.83666 R5 2.04421 0.00184 0.00011 0.01300 0.01312 2.05732 R6 2.05150 0.00165 -0.00007 0.01507 0.01501 2.06651 R7 2.85931 -0.00134 -0.00033 -0.01240 -0.01273 2.84658 R8 2.48763 -0.00064 0.00015 -0.01662 -0.01647 2.47117 R9 2.03098 0.00078 0.00011 -0.00079 -0.00068 2.03030 R10 2.02241 0.00259 0.00016 0.02433 0.02449 2.04690 R11 2.02533 0.00206 0.00020 0.01677 0.01697 2.04230 R12 2.48687 -0.00006 0.00016 -0.01232 -0.01216 2.47471 R13 2.03265 0.00018 0.00006 -0.00703 -0.00697 2.02568 R14 2.02234 0.00259 0.00016 0.02430 0.02447 2.04681 R15 2.02525 0.00211 0.00020 0.01765 0.01784 2.04309 A1 1.87950 0.00091 -0.00026 0.06346 0.06277 1.94227 A2 1.91791 -0.00042 -0.00054 0.02606 0.02495 1.94286 A3 1.94548 0.00375 0.00183 0.01611 0.01826 1.96374 A4 1.87438 0.00034 -0.00040 0.01890 0.01461 1.88899 A5 1.90922 -0.00192 -0.00020 -0.04101 -0.04244 1.86678 A6 1.93509 -0.00269 -0.00052 -0.07962 -0.08050 1.85459 A7 1.91679 -0.00023 -0.00045 0.02468 0.02367 1.94046 A8 1.87861 0.00111 -0.00027 0.06901 0.06825 1.94686 A9 1.94813 0.00313 0.00168 0.01317 0.01499 1.96312 A10 1.87569 0.00011 -0.00034 0.00561 0.00177 1.87746 A11 1.93448 -0.00245 -0.00052 -0.07525 -0.07610 1.85838 A12 1.90784 -0.00168 -0.00018 -0.03358 -0.03514 1.87270 A13 2.15840 0.00467 0.00062 0.04439 0.04426 2.20266 A14 2.02065 -0.00217 0.00010 -0.02881 -0.02946 1.99119 A15 2.10412 -0.00250 -0.00072 -0.01532 -0.01680 2.08733 A16 2.13124 -0.00033 -0.00049 0.01190 0.01048 2.14172 A17 2.12901 -0.00057 0.00000 -0.01444 -0.01537 2.11364 A18 2.02293 0.00090 0.00049 0.00271 0.00226 2.02520 A19 2.15929 0.00459 0.00058 0.04462 0.04416 2.20344 A20 2.02038 -0.00210 0.00009 -0.02732 -0.02827 1.99211 A21 2.10351 -0.00249 -0.00068 -0.01692 -0.01865 2.08486 A22 2.13163 -0.00038 -0.00050 0.01109 0.00966 2.14128 A23 2.12851 -0.00049 0.00002 -0.01335 -0.01426 2.11425 A24 2.02305 0.00087 0.00048 0.00242 0.00197 2.02501 D1 -0.99988 -0.00069 0.03729 -0.03891 -0.00193 -1.00181 D2 1.03706 -0.00006 0.03650 0.01992 0.05676 1.09382 D3 3.13061 0.00044 0.03712 0.03068 0.06843 -3.08415 D4 -3.03637 -0.00138 0.03820 -0.11134 -0.07426 -3.11063 D5 -0.99943 -0.00075 0.03741 -0.05252 -0.01556 -1.01500 D6 1.09412 -0.00025 0.03803 -0.04176 -0.00390 1.09022 D7 1.09437 -0.00024 0.03798 -0.03921 -0.00139 1.09297 D8 3.13131 0.00039 0.03719 0.01962 0.05730 -3.09458 D9 -1.05833 0.00089 0.03781 0.03038 0.06896 -0.98936 D10 2.24485 -0.00082 -0.00459 -0.12262 -0.12678 2.11807 D11 -0.90072 -0.00071 -0.00544 -0.04881 -0.05396 -0.95467 D12 -1.96172 0.00140 -0.00389 -0.06033 -0.06549 -2.02721 D13 1.17590 0.00151 -0.00474 0.01348 0.00734 1.18324 D14 0.10221 -0.00101 -0.00482 -0.11074 -0.11452 -0.01231 D15 -3.04335 -0.00090 -0.00566 -0.03693 -0.04169 -3.08505 D16 2.23759 -0.00082 -0.00445 -0.11164 -0.11565 2.12193 D17 -0.90894 -0.00070 -0.00541 -0.02462 -0.02971 -0.93866 D18 0.09497 -0.00099 -0.00468 -0.09883 -0.10260 -0.00763 D19 -3.05156 -0.00086 -0.00564 -0.01182 -0.01666 -3.06822 D20 -1.96934 0.00140 -0.00385 -0.03953 -0.04455 -2.01390 D21 1.16731 0.00153 -0.00481 0.04748 0.04139 1.20870 D22 3.13991 -0.00002 -0.00076 0.01187 0.01116 -3.13212 D23 0.00089 -0.00035 0.00005 -0.07252 -0.07235 -0.07147 D24 0.00247 -0.00013 0.00011 -0.06530 -0.06529 -0.06282 D25 -3.13655 -0.00047 0.00093 -0.14968 -0.14880 2.99783 D26 3.13935 -0.00001 -0.00086 0.02122 0.02039 -3.12344 D27 0.00027 -0.00033 -0.00001 -0.06336 -0.06329 -0.06302 D28 0.00292 -0.00015 0.00014 -0.06973 -0.06968 -0.06675 D29 -3.13616 -0.00047 0.00098 -0.15431 -0.15335 2.99367 Item Value Threshold Converged? Maximum Force 0.014420 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.444067 0.001800 NO RMS Displacement 0.099206 0.001200 NO Predicted change in Energy=-1.277590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450473 1.449514 0.223976 2 6 0 1.971220 0.135605 -0.296513 3 1 0 2.053202 2.287942 -0.139612 4 1 0 1.454744 1.473806 1.316039 5 1 0 1.995223 0.125369 -1.384889 6 1 0 2.986525 -0.062793 0.057958 7 6 0 0.033967 1.713657 -0.196775 8 6 0 -0.983461 1.915420 0.599572 9 1 0 -0.124784 1.663456 -1.258183 10 1 0 -1.987243 2.093065 0.233334 11 1 0 -0.876397 1.839603 1.672318 12 6 0 1.114551 -1.030265 0.122935 13 6 0 0.514295 -1.876961 -0.675656 14 1 0 0.948858 -1.094605 1.180042 15 1 0 -0.103630 -2.688086 -0.310408 16 1 0 0.551828 -1.755585 -1.749323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506135 0.000000 3 H 1.094733 2.159605 0.000000 4 H 1.092342 2.158206 1.771973 0.000000 5 H 2.153731 1.088689 2.496156 3.066825 0.000000 6 H 2.161964 1.093552 2.536943 2.508039 1.760652 7 C 1.501097 2.500629 2.100090 2.089197 2.789408 8 C 2.506427 3.563825 3.147458 2.579378 4.001865 9 H 2.173477 2.766292 2.526817 3.026136 2.622250 10 H 3.497447 4.447675 4.062297 3.661011 4.727632 11 H 2.768427 3.858604 3.473708 2.386412 4.531149 12 C 2.504467 1.506344 3.458395 2.794566 2.093946 13 C 3.570883 2.513325 4.472359 4.009855 2.589495 14 H 2.763733 2.176892 3.795088 2.621289 3.026895 15 H 4.452026 3.504059 5.426044 4.732357 3.670862 16 H 3.869641 2.775235 4.603846 4.543200 2.398789 6 7 8 9 10 6 H 0.000000 7 C 3.455179 0.000000 8 C 4.468497 1.307685 0.000000 9 H 3.793733 1.074388 2.062054 0.000000 10 H 5.423730 2.101008 1.083174 2.424446 0.000000 11 H 4.598634 2.082819 1.080737 3.030476 1.835455 12 C 2.108202 2.966307 3.647724 3.271020 4.403237 13 C 3.152986 3.654118 4.272193 3.644491 4.779651 14 H 2.544759 3.258679 3.623679 3.834651 4.436010 15 H 4.071476 4.405359 4.774351 4.453610 5.167500 16 H 3.472688 3.835912 4.620681 3.519782 5.018956 11 12 13 14 15 11 H 0.000000 12 C 3.821073 0.000000 13 C 4.610841 1.309561 0.000000 14 H 3.490482 1.071946 2.060229 0.000000 15 H 5.002832 2.102409 1.083126 2.422468 0.000000 16 H 5.164574 2.085209 1.081157 3.029143 1.835664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749475 1.101755 -0.106671 2 6 0 -0.742093 1.105906 0.102251 3 1 0 1.219335 1.970325 0.365831 4 1 0 1.001631 1.112772 -1.169454 5 1 0 -0.990794 1.126340 1.161955 6 1 0 -1.210465 1.977368 -0.363624 7 6 0 1.407067 -0.118827 0.468693 8 6 0 2.123309 -0.992986 -0.189245 9 1 0 1.193098 -0.283130 1.508660 10 1 0 2.566191 -1.861306 0.283134 11 1 0 2.243560 -0.922957 -1.260986 12 6 0 -1.407085 -0.118991 -0.469137 13 6 0 -2.131808 -0.986315 0.192283 14 1 0 -1.182166 -0.298531 -1.501728 15 1 0 -2.571049 -1.859027 -0.275267 16 1 0 -2.262533 -0.905107 1.262431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6387862 2.3160827 1.8500333 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 220.8401028958 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) = -231.687032629 A.U. after 13 cycles Convg = 0.5663D-08 -V/T = 2.0014 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 -0.009144697 0.024640353 0.017398522 2 6 0.009095347 -0.026176088 -0.015537655 3 1 0.002127727 -0.006932987 0.003579681 4 1 0.007808512 -0.001329027 -0.003888959 5 1 0.003644205 0.005779574 0.001300893 6 1 -0.003036374 0.006154671 -0.001871992 7 6 -0.000391317 -0.007765255 -0.015975971 8 6 -0.012220473 -0.002664232 0.011207962 9 1 -0.001271683 0.005616739 -0.003104876 10 1 0.007425171 -0.001335727 0.001479833 11 1 -0.000592738 0.005757447 -0.003261672 12 6 -0.005591885 0.006424188 0.011825274 13 6 -0.009062009 -0.004574163 -0.010424914 14 1 0.003125334 -0.005012804 0.004987001 15 1 0.004645131 0.005949627 -0.001387629 16 1 0.003439748 -0.004532316 0.003674503 ------------------------------------------------------------------- Cartesian Forces: Max 0.026176088 RMS 0.008633143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018680310 RMS 0.004479461 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 3.83D-03 DEPred=-1.28D-03 R=-2.99D+00 Trust test=-2.99D+00 RLast= 4.38D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00241 0.00261 0.01444 0.01688 Eigenvalues --- 0.03069 0.03087 0.03217 0.04136 0.04254 Eigenvalues --- 0.04503 0.05288 0.05592 0.08660 0.09412 Eigenvalues --- 0.12773 0.12879 0.15772 0.15974 0.16000 Eigenvalues --- 0.16000 0.16033 0.16250 0.21193 0.21975 Eigenvalues --- 0.22023 0.22987 0.27847 0.28535 0.31299 Eigenvalues --- 0.31347 0.31369 0.32322 0.33870 0.33872 Eigenvalues --- 0.33875 0.33875 0.34610 0.36469 0.45462 Eigenvalues --- 0.60499 0.63345 RFO step: Lambda=-1.02142566D-03 EMin= 2.36051476D-03 Quartic linear search produced a step of -0.81820. Iteration 1 RMS(Cart)= 0.08527673 RMS(Int)= 0.00240634 Iteration 2 RMS(Cart)= 0.00327840 RMS(Int)= 0.00019403 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00019392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84618 0.01868 0.03278 0.04250 0.07527 2.92145 R2 2.06875 -0.00533 -0.01513 0.00125 -0.01387 2.05487 R3 2.06423 -0.00389 -0.01829 0.00421 -0.01409 2.05014 R4 2.83666 0.00929 0.02175 -0.00563 0.01611 2.85277 R5 2.05732 -0.00127 -0.01073 0.00370 -0.00703 2.05029 R6 2.06651 -0.00454 -0.01228 0.00061 -0.01167 2.05485 R7 2.84658 0.00572 0.01041 -0.00468 0.00573 2.85231 R8 2.47117 0.01020 0.01347 0.00283 0.01630 2.48747 R9 2.03030 0.00299 0.00056 0.00488 0.00544 2.03574 R10 2.04690 -0.00760 -0.02004 0.00105 -0.01899 2.02791 R11 2.04230 -0.00370 -0.01389 0.00262 -0.01126 2.03103 R12 2.47471 0.00745 0.00995 0.00266 0.01260 2.48731 R13 2.02568 0.00474 0.00570 0.00439 0.01009 2.03578 R14 2.04681 -0.00757 -0.02002 0.00111 -0.01891 2.02790 R15 2.04309 -0.00404 -0.01460 0.00253 -0.01207 2.03102 A1 1.94227 -0.00332 -0.05136 0.00625 -0.04525 1.89702 A2 1.94286 -0.00288 -0.02041 -0.01562 -0.03621 1.90666 A3 1.96374 -0.00186 -0.01494 0.00723 -0.00751 1.95623 A4 1.88899 -0.00100 -0.01196 -0.00522 -0.01733 1.87166 A5 1.86678 0.00347 0.03473 0.00847 0.04383 1.91061 A6 1.85459 0.00623 0.06586 -0.00098 0.06501 1.91960 A7 1.94046 -0.00269 -0.01937 -0.01427 -0.03371 1.90676 A8 1.94686 -0.00370 -0.05584 0.00664 -0.04922 1.89764 A9 1.96312 -0.00129 -0.01226 0.00477 -0.00725 1.95586 A10 1.87746 -0.00023 -0.00145 -0.00368 -0.00523 1.87223 A11 1.85838 0.00552 0.06226 -0.00145 0.06090 1.91928 A12 1.87270 0.00299 0.02876 0.00797 0.03735 1.91005 A13 2.20266 -0.00469 -0.03621 0.01664 -0.01979 2.18287 A14 1.99119 0.00419 0.02411 -0.00341 0.02048 2.01167 A15 2.08733 0.00063 0.01374 -0.01224 0.00129 2.08862 A16 2.14172 -0.00249 -0.00858 -0.00665 -0.01523 2.12650 A17 2.11364 0.00292 0.01258 0.00137 0.01395 2.12759 A18 2.02520 -0.00012 -0.00185 0.00574 0.00389 2.02909 A19 2.20344 -0.00527 -0.03613 0.01540 -0.02100 2.18244 A20 1.99211 0.00413 0.02313 -0.00323 0.01963 2.01174 A21 2.08486 0.00130 0.01526 -0.01088 0.00412 2.08897 A22 2.14128 -0.00254 -0.00790 -0.00702 -0.01492 2.12636 A23 2.11425 0.00286 0.01167 0.00175 0.01341 2.12766 A24 2.02501 -0.00001 -0.00161 0.00576 0.00414 2.02915 D1 -1.00181 0.00045 0.00158 -0.02156 -0.01976 -1.02157 D2 1.09382 -0.00417 -0.04644 -0.03146 -0.07735 1.01648 D3 -3.08415 -0.00386 -0.05599 -0.01307 -0.06895 3.13009 D4 -3.11063 0.00599 0.06076 -0.00848 0.05210 -3.05853 D5 -1.01500 0.00136 0.01273 -0.01837 -0.00549 -1.02048 D6 1.09022 0.00167 0.00319 0.00002 0.00291 1.09313 D7 1.09297 0.00129 0.00114 -0.00131 -0.00042 1.09256 D8 -3.09458 -0.00333 -0.04688 -0.01120 -0.05801 3.13060 D9 -0.98936 -0.00302 -0.05642 0.00719 -0.04961 -1.03897 D10 2.11807 0.00212 0.10373 -0.00958 0.09411 2.21217 D11 -0.95467 -0.00009 0.04415 -0.02615 0.01777 -0.93691 D12 -2.02721 -0.00081 0.05358 0.00856 0.06246 -1.96474 D13 1.18324 -0.00301 -0.00600 -0.00801 -0.01388 1.16936 D14 -0.01231 0.00264 0.09370 0.00608 0.09977 0.08747 D15 -3.08505 0.00043 0.03411 -0.01050 0.02343 -3.06161 D16 2.12193 0.00241 0.09463 -0.01377 0.08082 2.20275 D17 -0.93866 -0.00008 0.02431 -0.03189 -0.00780 -0.94646 D18 -0.00763 0.00282 0.08395 0.00202 0.08602 0.07838 D19 -3.06822 0.00032 0.01363 -0.01611 -0.00260 -3.07083 D20 -2.01390 -0.00098 0.03645 0.00319 0.03990 -1.97399 D21 1.20870 -0.00348 -0.03386 -0.01494 -0.04872 1.15998 D22 -3.13212 -0.00122 -0.00913 -0.00825 -0.01724 3.13382 D23 -0.07147 0.00344 0.05920 -0.00079 0.05854 -0.01292 D24 -0.06282 0.00121 0.05342 0.00955 0.06284 0.00002 D25 2.99783 0.00586 0.12175 0.01701 0.13863 3.13646 D26 -3.12344 -0.00147 -0.01668 -0.00897 -0.02552 3.13422 D27 -0.06302 0.00324 0.05178 -0.00121 0.05071 -0.01232 D28 -0.06675 0.00124 0.05701 0.01043 0.06731 0.00056 D29 2.99367 0.00595 0.12547 0.01819 0.14354 3.13721 Item Value Threshold Converged? Maximum Force 0.018680 0.000450 NO RMS Force 0.004479 0.000300 NO Maximum Displacement 0.376862 0.001800 NO RMS Displacement 0.086101 0.001200 NO Predicted change in Energy=-7.430007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410584 1.444465 0.249243 2 6 0 1.940999 0.109110 -0.321284 3 1 0 2.060194 2.249320 -0.086371 4 1 0 1.465488 1.417448 1.332404 5 1 0 1.965203 0.167385 -1.404415 6 1 0 2.964470 -0.033195 0.017310 7 6 0 -0.006471 1.725772 -0.188687 8 6 0 -1.007079 2.003377 0.620261 9 1 0 -0.173570 1.694948 -1.252468 10 1 0 -1.994950 2.202256 0.251266 11 1 0 -0.881864 2.039030 1.687123 12 6 0 1.100184 -1.066768 0.112952 13 6 0 0.555666 -1.947601 -0.699510 14 1 0 0.961804 -1.165148 1.176774 15 1 0 -0.028756 -2.769787 -0.333382 16 1 0 0.667471 -1.881470 -1.766399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545967 0.000000 3 H 1.087391 2.156360 0.000000 4 H 1.084888 2.161606 1.748887 0.000000 5 H 2.161740 1.084968 2.465911 3.050009 0.000000 6 H 2.156812 1.087378 2.457304 2.465925 1.749306 7 C 1.509623 2.534524 2.134402 2.139028 2.791785 8 C 2.509010 3.628486 3.157210 2.638948 4.037900 9 H 2.197139 2.802389 2.580079 3.073285 2.632657 10 H 3.488827 4.494526 4.069447 3.709368 4.750241 11 H 2.770618 3.965708 3.441686 2.454027 4.600701 12 C 2.534012 1.509377 3.458003 2.791387 2.138643 13 C 3.624518 2.508439 4.500410 4.034849 2.637585 14 H 2.805673 2.196983 3.802708 2.635853 3.073271 15 H 4.491222 3.488284 5.442073 4.747689 3.708094 16 H 3.959403 2.769953 4.671787 4.595897 2.452131 6 7 8 9 10 6 H 0.000000 7 C 3.458741 0.000000 8 C 4.503818 1.316312 0.000000 9 H 3.800804 1.077266 2.072916 0.000000 10 H 5.444982 2.091565 1.073126 2.415782 0.000000 11 H 4.677251 2.093587 1.074777 3.043234 1.824086 12 C 2.133772 3.018932 3.758153 3.333751 4.503943 13 C 3.159291 3.751081 4.449067 3.755757 4.962956 14 H 2.576111 3.340577 3.771705 3.920515 4.575846 15 H 4.070789 4.497942 4.964841 4.560652 5.378564 16 H 3.445859 3.994441 4.857190 3.709749 5.276009 11 12 13 14 15 11 H 0.000000 12 C 4.006558 0.000000 13 C 4.863716 1.316230 0.000000 14 H 3.731798 1.077286 2.073071 0.000000 15 H 5.285353 2.091409 1.073120 2.415915 0.000000 16 H 5.449547 2.093547 1.074768 3.043356 1.824110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761961 1.077759 0.121153 2 6 0 0.764468 1.077869 -0.123851 3 1 0 -1.185738 1.976860 -0.319813 4 1 0 -0.952831 1.122290 1.188190 5 1 0 0.955429 1.118397 -1.191113 6 1 0 1.188322 1.978261 0.314366 7 6 0 -1.431987 -0.137780 -0.472555 8 6 0 -2.219506 -0.963510 0.183692 9 1 0 -1.233204 -0.307855 -1.517573 10 1 0 -2.675288 -1.810080 -0.292944 11 1 0 -2.438409 -0.830595 1.227512 12 6 0 1.434722 -0.135219 0.473975 13 6 0 2.214485 -0.968178 -0.182235 14 1 0 1.243267 -0.296731 1.521737 15 1 0 2.670817 -1.812944 0.297055 16 1 0 2.426307 -0.843252 -1.228490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8236826 2.1708013 1.7750983 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 218.7481700515 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) = -231.691557448 A.U. after 13 cycles Convg = 0.2208D-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 -0.000582513 0.000964343 0.002580407 2 6 0.000148480 -0.001142231 -0.002588723 3 1 -0.000232467 -0.000402475 -0.000364424 4 1 -0.000690233 0.000500357 0.000357782 5 1 -0.000116393 -0.000793805 -0.000293491 6 1 -0.000428727 0.000245031 0.000310340 7 6 0.000097513 0.001005946 -0.000463166 8 6 0.000829954 -0.000574202 -0.000095710 9 1 -0.000008503 -0.000034735 0.000358952 10 1 -0.000050705 0.000012640 -0.000134301 11 1 0.000112595 0.000057933 -0.000110798 12 6 0.000789087 -0.000704262 0.000479732 13 6 0.000144203 0.000847826 0.000121010 14 1 -0.000090291 0.000035973 -0.000381419 15 1 -0.000041072 -0.000059241 0.000113523 16 1 0.000119071 0.000040901 0.000110287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588723 RMS 0.000691865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002286897 RMS 0.000446837 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 Update second derivatives using D2CorX and points 10 9 11 DE= -7.00D-04 DEPred=-7.43D-04 R= 9.42D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.2000D+00 3.5861D-01 Trust test= 9.42D-01 RLast= 1.20D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00262 0.01425 0.01697 Eigenvalues --- 0.03069 0.03069 0.03210 0.04158 0.04402 Eigenvalues --- 0.04960 0.05497 0.05730 0.08537 0.09154 Eigenvalues --- 0.12740 0.13229 0.15496 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16252 0.21324 0.21957 Eigenvalues --- 0.22009 0.23668 0.27287 0.28522 0.31171 Eigenvalues --- 0.31348 0.31367 0.32315 0.33870 0.33873 Eigenvalues --- 0.33875 0.33875 0.34726 0.35995 0.41108 Eigenvalues --- 0.60498 0.63752 RFO step: Lambda=-1.68304483D-04 EMin= 2.31693318D-03 Quartic linear search produced a step of -0.00249. Iteration 1 RMS(Cart)= 0.04201697 RMS(Int)= 0.00071766 Iteration 2 RMS(Cart)= 0.00116637 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92145 0.00229 -0.00009 0.00413 0.00404 2.92549 R2 2.05487 -0.00032 -0.00001 -0.00034 -0.00035 2.05452 R3 2.05014 0.00031 -0.00002 0.00194 0.00192 2.05206 R4 2.85277 -0.00070 0.00003 -0.00394 -0.00392 2.84886 R5 2.05029 0.00025 -0.00002 0.00159 0.00157 2.05186 R6 2.05485 -0.00034 -0.00001 -0.00050 -0.00050 2.05434 R7 2.85231 -0.00051 0.00002 -0.00294 -0.00292 2.84939 R8 2.48747 -0.00099 0.00000 -0.00155 -0.00155 2.48592 R9 2.03574 -0.00035 -0.00001 -0.00011 -0.00012 2.03562 R10 2.02791 0.00010 -0.00001 0.00068 0.00067 2.02858 R11 2.03103 -0.00009 -0.00001 0.00024 0.00023 2.03126 R12 2.48731 -0.00086 0.00000 -0.00130 -0.00130 2.48601 R13 2.03578 -0.00037 -0.00001 -0.00030 -0.00031 2.03547 R14 2.02790 0.00011 -0.00001 0.00072 0.00071 2.02861 R15 2.03102 -0.00009 -0.00001 0.00024 0.00023 2.03124 A1 1.89702 -0.00041 -0.00004 -0.00349 -0.00354 1.89348 A2 1.90666 0.00071 0.00003 0.00600 0.00603 1.91269 A3 1.95623 0.00019 -0.00003 -0.00247 -0.00251 1.95372 A4 1.87166 0.00016 0.00001 0.00325 0.00326 1.87492 A5 1.91061 -0.00024 0.00000 -0.00245 -0.00247 1.90814 A6 1.91960 -0.00041 0.00004 -0.00061 -0.00057 1.91904 A7 1.90676 0.00070 0.00003 0.00606 0.00609 1.91284 A8 1.89764 -0.00051 -0.00005 -0.00420 -0.00426 1.89338 A9 1.95586 0.00024 -0.00002 -0.00246 -0.00249 1.95338 A10 1.87223 0.00014 0.00001 0.00270 0.00271 1.87494 A11 1.91928 -0.00040 0.00004 -0.00023 -0.00019 1.91909 A12 1.91005 -0.00017 -0.00001 -0.00168 -0.00170 1.90835 A13 2.18287 -0.00057 -0.00006 0.00094 0.00088 2.18375 A14 2.01167 0.00034 0.00002 0.00028 0.00030 2.01197 A15 2.08862 0.00023 0.00004 -0.00119 -0.00116 2.08746 A16 2.12650 -0.00007 0.00001 -0.00116 -0.00115 2.12534 A17 2.12759 -0.00007 0.00000 -0.00054 -0.00054 2.12705 A18 2.02909 0.00015 -0.00002 0.00172 0.00171 2.03079 A19 2.18244 -0.00045 -0.00006 0.00126 0.00119 2.18364 A20 2.01174 0.00030 0.00002 0.00021 0.00022 2.01197 A21 2.08897 0.00015 0.00004 -0.00142 -0.00139 2.08758 A22 2.12636 -0.00004 0.00001 -0.00100 -0.00099 2.12537 A23 2.12766 -0.00010 0.00000 -0.00061 -0.00061 2.12705 A24 2.02915 0.00013 -0.00002 0.00163 0.00161 2.03076 D1 -1.02157 0.00003 0.00005 -0.05563 -0.05558 -1.07715 D2 1.01648 0.00030 0.00005 -0.05140 -0.05136 0.96512 D3 3.13009 -0.00010 0.00000 -0.05793 -0.05793 3.07216 D4 -3.05853 -0.00032 0.00006 -0.06089 -0.06083 -3.11936 D5 -1.02048 -0.00005 0.00005 -0.05665 -0.05661 -1.07709 D6 1.09313 -0.00046 0.00000 -0.06318 -0.06317 1.02996 D7 1.09256 -0.00043 0.00000 -0.06266 -0.06265 1.02991 D8 3.13060 -0.00016 0.00000 -0.05843 -0.05843 3.07217 D9 -1.03897 -0.00056 -0.00005 -0.06495 -0.06499 -1.10397 D10 2.21217 0.00032 0.00008 -0.01913 -0.01905 2.19312 D11 -0.93691 0.00045 0.00009 -0.01382 -0.01373 -0.95064 D12 -1.96474 -0.00023 0.00001 -0.02681 -0.02680 -1.99154 D13 1.16936 -0.00011 0.00002 -0.02150 -0.02148 1.14788 D14 0.08747 -0.00043 0.00004 -0.02468 -0.02464 0.06283 D15 -3.06161 -0.00030 0.00005 -0.01937 -0.01932 -3.08093 D16 2.20275 0.00036 0.00009 -0.01356 -0.01347 2.18928 D17 -0.94646 0.00050 0.00009 -0.00730 -0.00721 -0.95367 D18 0.07838 -0.00041 0.00004 -0.01944 -0.01940 0.05898 D19 -3.07083 -0.00027 0.00005 -0.01319 -0.01314 -3.08397 D20 -1.97399 -0.00024 0.00001 -0.02159 -0.02158 -1.99558 D21 1.15998 -0.00010 0.00002 -0.01534 -0.01532 1.14466 D22 3.13382 0.00006 0.00002 0.00134 0.00135 3.13517 D23 -0.01292 0.00014 0.00003 0.00662 0.00666 -0.00627 D24 0.00002 -0.00007 0.00001 -0.00420 -0.00419 -0.00417 D25 3.13646 0.00001 0.00003 0.00109 0.00112 3.13758 D26 3.13422 0.00007 0.00001 0.00187 0.00189 3.13611 D27 -0.01232 0.00014 0.00003 0.00695 0.00698 -0.00534 D28 0.00056 -0.00008 0.00001 -0.00464 -0.00463 -0.00408 D29 3.13721 0.00000 0.00002 0.00043 0.00046 3.13767 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.127925 0.001800 NO RMS Displacement 0.042089 0.001200 NO Predicted change in Energy=-8.717995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409053 1.439006 0.263516 2 6 0 1.935054 0.112357 -0.336442 3 1 0 2.073495 2.243235 -0.042675 4 1 0 1.440632 1.386079 1.347669 5 1 0 1.924688 0.173495 -1.420470 6 1 0 2.969018 -0.019494 -0.027665 7 6 0 0.006843 1.748072 -0.195823 8 6 0 -1.012813 1.993567 0.598251 9 1 0 -0.134685 1.762643 -1.263590 10 1 0 -1.989887 2.213717 0.211961 11 1 0 -0.913618 1.984924 1.668527 12 6 0 1.122569 -1.073031 0.119934 13 6 0 0.545555 -1.946706 -0.676553 14 1 0 1.029042 -1.183013 1.187336 15 1 0 -0.017927 -2.775814 -0.292550 16 1 0 0.612353 -1.869895 -1.746611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548104 0.000000 3 H 1.087208 2.155483 0.000000 4 H 1.085903 2.168652 1.751653 0.000000 5 H 2.168689 1.085800 2.490841 3.060599 0.000000 6 H 2.155343 1.087111 2.433543 2.490611 1.751507 7 C 1.507550 2.532456 2.130655 2.137559 2.767161 8 C 2.506994 3.619741 3.162028 2.636298 4.002102 9 H 2.195432 2.804793 2.568591 3.072800 2.605959 10 H 3.486492 4.485713 4.071459 3.707193 4.706510 11 H 2.768913 3.954913 3.452213 2.450318 4.569372 12 C 2.532394 1.507832 3.453741 2.766897 2.137772 13 C 3.618343 2.507214 4.504665 4.000762 2.636412 14 H 2.805858 2.195619 3.787214 2.606789 3.072939 15 H 4.484439 3.486774 5.443100 4.705217 3.707342 16 H 3.952742 2.769013 4.685741 4.567492 2.450312 6 7 8 9 10 6 H 0.000000 7 C 3.453556 0.000000 8 C 4.505460 1.315493 0.000000 9 H 3.786356 1.077204 2.071446 0.000000 10 H 5.443840 2.090465 1.073480 2.412984 0.000000 11 H 4.687176 2.092642 1.074897 3.041949 1.825455 12 C 2.130985 3.050110 3.767316 3.396450 4.527534 13 C 3.163601 3.764663 4.424860 3.816622 4.952478 14 H 2.567783 3.398423 3.821892 4.004771 4.647910 15 H 4.072997 4.524987 4.952810 4.642644 5.388745 16 H 3.454363 3.982620 4.802696 3.739880 5.223365 11 12 13 14 15 11 H 0.000000 12 C 3.986889 0.000000 13 C 4.804820 1.315540 0.000000 14 H 3.747172 1.077122 2.071490 0.000000 15 H 5.226156 2.090537 1.073495 2.413135 0.000000 16 H 5.371348 2.092678 1.074888 3.041954 1.825442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759830 1.072311 0.145249 2 6 0 0.760603 1.072658 -0.146142 3 1 0 -1.188778 1.985354 -0.260185 4 1 0 -0.924847 1.084137 1.218475 5 1 0 0.925762 1.083579 -1.219252 6 1 0 1.188849 1.986274 0.258485 7 6 0 -1.450678 -0.118870 -0.468366 8 6 0 -2.205556 -0.975448 0.185054 9 1 0 -1.293749 -0.247017 -1.526345 10 1 0 -2.677589 -1.803830 -0.308227 11 1 0 -2.383638 -0.884485 1.241187 12 6 0 1.451875 -0.117929 0.468839 13 6 0 2.203840 -0.977150 -0.184562 14 1 0 1.297187 -0.243453 1.527379 15 1 0 2.675653 -1.805314 0.309330 16 1 0 2.379630 -0.888682 -1.241281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8016154 2.1724309 1.7774472 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 218.7492365868 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) = -231.691648243 A.U. after 11 cycles Convg = 0.2405D-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 0.000028777 0.000784447 0.001101689 2 6 0.000445553 -0.000657019 -0.000985535 3 1 -0.000102098 -0.000102860 -0.000018798 4 1 0.000030423 0.000054447 -0.000600708 5 1 0.000035196 -0.000013383 0.000534460 6 1 -0.000096317 -0.000026642 0.000033913 7 6 -0.000439081 0.000354064 -0.000891931 8 6 -0.000046805 0.000206896 0.000373101 9 1 0.000108165 0.000049789 0.000217408 10 1 0.000081307 -0.000134597 0.000185235 11 1 -0.000110576 -0.000065684 -0.000199757 12 6 -0.000038901 -0.000460836 0.000728649 13 6 0.000143688 -0.000160211 -0.000325547 14 1 0.000105756 0.000035190 -0.000164296 15 1 -0.000014894 0.000156572 -0.000183395 16 1 -0.000130192 -0.000020173 0.000195512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101689 RMS 0.000371959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001199780 RMS 0.000256808 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 10 9 11 12 DE= -9.08D-05 DEPred=-8.72D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.2000D+00 5.6988D-01 Trust test= 1.04D+00 RLast= 1.90D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00291 0.01424 0.01711 Eigenvalues --- 0.03069 0.03069 0.03210 0.04177 0.04480 Eigenvalues --- 0.04929 0.05503 0.05752 0.08525 0.09132 Eigenvalues --- 0.12723 0.13338 0.15881 0.16000 0.16000 Eigenvalues --- 0.16001 0.16053 0.16266 0.21957 0.21991 Eigenvalues --- 0.22393 0.23511 0.26853 0.28536 0.31347 Eigenvalues --- 0.31359 0.31774 0.32557 0.33861 0.33875 Eigenvalues --- 0.33875 0.33876 0.34793 0.35310 0.38480 Eigenvalues --- 0.60502 0.64329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-8.21536241D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09147 -0.09147 Iteration 1 RMS(Cart)= 0.01904694 RMS(Int)= 0.00016469 Iteration 2 RMS(Cart)= 0.00022813 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92549 0.00120 0.00037 0.00396 0.00433 2.92983 R2 2.05452 -0.00013 -0.00003 -0.00012 -0.00015 2.05438 R3 2.05206 -0.00060 0.00018 -0.00153 -0.00136 2.05070 R4 2.84886 0.00056 -0.00036 0.00127 0.00091 2.84976 R5 2.05186 -0.00053 0.00014 -0.00142 -0.00127 2.05059 R6 2.05434 -0.00008 -0.00005 0.00002 -0.00003 2.05431 R7 2.84939 0.00039 -0.00027 0.00087 0.00060 2.84999 R8 2.48592 0.00028 -0.00014 0.00039 0.00025 2.48617 R9 2.03562 -0.00023 -0.00001 -0.00049 -0.00050 2.03512 R10 2.02858 -0.00017 0.00006 -0.00017 -0.00011 2.02847 R11 2.03126 -0.00021 0.00002 -0.00036 -0.00034 2.03092 R12 2.48601 0.00021 -0.00012 0.00031 0.00019 2.48620 R13 2.03547 -0.00018 -0.00003 -0.00040 -0.00043 2.03504 R14 2.02861 -0.00018 0.00006 -0.00020 -0.00014 2.02848 R15 2.03124 -0.00020 0.00002 -0.00034 -0.00032 2.03092 A1 1.89348 -0.00011 -0.00032 -0.00119 -0.00152 1.89196 A2 1.91269 -0.00018 0.00055 -0.00118 -0.00063 1.91206 A3 1.95372 0.00051 -0.00023 0.00156 0.00133 1.95504 A4 1.87492 0.00007 0.00030 0.00025 0.00055 1.87547 A5 1.90814 -0.00021 -0.00023 0.00001 -0.00022 1.90792 A6 1.91904 -0.00009 -0.00005 0.00049 0.00044 1.91948 A7 1.91284 -0.00020 0.00056 -0.00120 -0.00064 1.91220 A8 1.89338 -0.00010 -0.00039 -0.00104 -0.00143 1.89195 A9 1.95338 0.00054 -0.00023 0.00158 0.00136 1.95473 A10 1.87494 0.00008 0.00025 0.00025 0.00050 1.87544 A11 1.91909 -0.00010 -0.00002 0.00039 0.00037 1.91946 A12 1.90835 -0.00024 -0.00016 -0.00005 -0.00020 1.90815 A13 2.18375 -0.00043 0.00008 -0.00133 -0.00125 2.18250 A14 2.01197 0.00015 0.00003 0.00053 0.00056 2.01253 A15 2.08746 0.00028 -0.00011 0.00080 0.00069 2.08815 A16 2.12534 0.00013 -0.00011 0.00050 0.00040 2.12574 A17 2.12705 0.00001 -0.00005 -0.00013 -0.00018 2.12687 A18 2.03079 -0.00014 0.00016 -0.00038 -0.00022 2.03057 A19 2.18364 -0.00042 0.00011 -0.00129 -0.00118 2.18246 A20 2.01197 0.00014 0.00002 0.00051 0.00053 2.01249 A21 2.08758 0.00028 -0.00013 0.00078 0.00065 2.08823 A22 2.12537 0.00012 -0.00009 0.00047 0.00038 2.12575 A23 2.12705 0.00001 -0.00006 -0.00011 -0.00017 2.12688 A24 2.03076 -0.00013 0.00015 -0.00036 -0.00021 2.03055 D1 -1.07715 0.00002 -0.00508 -0.00544 -0.01052 -1.08767 D2 0.96512 -0.00006 -0.00470 -0.00640 -0.01110 0.95402 D3 3.07216 -0.00008 -0.00530 -0.00616 -0.01146 3.06070 D4 -3.11936 0.00010 -0.00556 -0.00440 -0.00996 -3.12932 D5 -1.07709 0.00002 -0.00518 -0.00536 -0.01054 -1.08763 D6 1.02996 0.00000 -0.00578 -0.00512 -0.01090 1.01906 D7 1.02991 -0.00001 -0.00573 -0.00525 -0.01098 1.01892 D8 3.07217 -0.00008 -0.00534 -0.00621 -0.01156 3.06062 D9 -1.10397 -0.00011 -0.00595 -0.00597 -0.01191 -1.11588 D10 2.19312 -0.00006 -0.00174 -0.02182 -0.02356 2.16956 D11 -0.95064 -0.00004 -0.00126 -0.02220 -0.02346 -0.97410 D12 -1.99154 -0.00002 -0.00245 -0.02231 -0.02477 -2.01631 D13 1.14788 0.00000 -0.00196 -0.02270 -0.02467 1.12322 D14 0.06283 -0.00011 -0.00225 -0.02172 -0.02397 0.03885 D15 -3.08093 -0.00009 -0.00177 -0.02211 -0.02387 -3.10481 D16 2.18928 -0.00005 -0.00123 -0.01864 -0.01987 2.16941 D17 -0.95367 -0.00005 -0.00066 -0.02021 -0.02087 -0.97454 D18 0.05898 -0.00010 -0.00177 -0.01846 -0.02023 0.03875 D19 -3.08397 -0.00009 -0.00120 -0.02003 -0.02123 -3.10520 D20 -1.99558 0.00000 -0.00197 -0.01896 -0.02094 -2.01651 D21 1.14466 0.00001 -0.00140 -0.02054 -0.02194 1.12272 D22 3.13517 0.00011 0.00012 0.00198 0.00211 3.13728 D23 -0.00627 -0.00006 0.00061 -0.00034 0.00027 -0.00600 D24 -0.00417 0.00009 -0.00038 0.00239 0.00200 -0.00216 D25 3.13758 -0.00009 0.00010 0.00006 0.00016 3.13774 D26 3.13611 0.00009 0.00017 0.00081 0.00098 3.13709 D27 -0.00534 -0.00008 0.00064 -0.00133 -0.00070 -0.00603 D28 -0.00408 0.00008 -0.00042 0.00245 0.00202 -0.00205 D29 3.13767 -0.00009 0.00004 0.00031 0.00035 3.13801 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.073289 0.001800 NO RMS Displacement 0.019107 0.001200 NO Predicted change in Energy=-1.388607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410915 1.441333 0.263192 2 6 0 1.937177 0.111958 -0.336425 3 1 0 2.079817 2.242993 -0.039730 4 1 0 1.437815 1.386848 1.346675 5 1 0 1.922003 0.170915 -1.419842 6 1 0 2.972702 -0.015946 -0.031292 7 6 0 0.011587 1.756610 -0.202253 8 6 0 -1.015533 1.979762 0.589007 9 1 0 -0.120457 1.795892 -1.270342 10 1 0 -1.990678 2.203969 0.200347 11 1 0 -0.924905 1.946141 1.659368 12 6 0 1.130154 -1.075085 0.126346 13 6 0 0.534664 -1.939348 -0.666968 14 1 0 1.058558 -1.194998 1.194146 15 1 0 -0.024610 -2.769951 -0.280252 16 1 0 0.580163 -1.851951 -1.737160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550397 0.000000 3 H 1.087129 2.156312 0.000000 4 H 1.085185 2.169685 1.751362 0.000000 5 H 2.169741 1.085126 2.494618 3.060481 0.000000 6 H 2.156284 1.087096 2.429016 2.494494 1.751273 7 C 1.508030 2.535898 2.130857 2.137761 2.765256 8 C 2.506733 3.614363 3.169509 2.635246 3.992058 9 H 2.196027 2.818101 2.560372 3.073158 2.614296 10 H 3.486603 4.482486 4.077755 3.706254 4.697595 11 H 2.767706 3.941946 3.464593 2.448067 4.553883 12 C 2.535727 1.508149 3.455297 2.764954 2.137812 13 C 3.614142 2.506823 4.502544 3.991744 2.635288 14 H 2.817992 2.196078 3.792783 2.614007 3.073140 15 H 4.482296 3.486713 5.442065 4.697292 3.706300 16 H 3.941736 2.767758 4.679615 4.553617 2.448104 6 7 8 9 10 6 H 0.000000 7 C 3.455341 0.000000 8 C 4.502626 1.315624 0.000000 9 H 3.792839 1.076937 2.071750 0.000000 10 H 5.442134 2.090762 1.073422 2.413955 0.000000 11 H 4.679686 2.092504 1.074717 3.041860 1.825127 12 C 2.131105 3.062297 3.761664 3.428888 4.527391 13 C 3.169793 3.761606 4.397728 3.839957 4.929165 14 H 2.560432 3.429004 3.840202 4.050827 4.673164 15 H 4.078039 4.527378 4.929231 4.672942 5.369942 16 H 3.464844 3.962440 4.758080 3.743735 5.178189 11 12 13 14 15 11 H 0.000000 12 C 3.962478 0.000000 13 C 4.758068 1.315640 0.000000 14 H 3.743970 1.076895 2.071779 0.000000 15 H 5.178241 2.090783 1.073423 2.414038 0.000000 16 H 5.312922 2.092527 1.074718 3.041875 1.825118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760602 1.074268 0.149352 2 6 0 0.760743 1.074413 -0.149380 3 1 0 -1.188680 1.990635 -0.249232 4 1 0 -0.919953 1.080522 1.222756 5 1 0 0.920231 1.080707 -1.222703 6 1 0 1.188637 1.990809 0.249244 7 6 0 -1.457838 -0.111791 -0.468129 8 6 0 -2.190727 -0.984086 0.189776 9 1 0 -1.325619 -0.221400 -1.531284 10 1 0 -2.667728 -1.809032 -0.304358 11 1 0 -2.343478 -0.910911 1.251062 12 6 0 1.457814 -0.111862 0.468162 13 6 0 2.190591 -0.984242 -0.189788 14 1 0 1.325742 -0.221275 1.531312 15 1 0 2.667605 -1.809194 0.304326 16 1 0 2.343361 -0.911054 -1.251073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556416 2.1835787 1.7823135 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 218.7334351300 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) = -231.691665233 A.U. after 10 cycles Convg = 0.6928D-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 0.000090331 0.000120149 0.000260777 2 6 0.000038179 -0.000049484 -0.000213599 3 1 -0.000106157 -0.000059238 0.000019699 4 1 0.000013190 0.000013623 -0.000150798 5 1 0.000009175 0.000008277 0.000111014 6 1 -0.000111399 -0.000049581 -0.000000641 7 6 -0.000146406 0.000215737 -0.000340204 8 6 0.000035214 0.000065868 0.000120475 9 1 0.000064846 -0.000044509 0.000044025 10 1 0.000061225 -0.000065305 0.000127100 11 1 -0.000075456 -0.000024123 -0.000087745 12 6 0.000122954 -0.000259192 0.000267009 13 6 0.000084792 -0.000016232 -0.000104920 14 1 0.000000185 0.000077562 -0.000017409 15 1 -0.000006083 0.000095369 -0.000124854 16 1 -0.000074590 -0.000028922 0.000090071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340204 RMS 0.000118447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234816 RMS 0.000087150 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 10 9 11 12 13 DE= -1.70D-05 DEPred=-1.39D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 8.50D-02 DXNew= 1.2000D+00 2.5501D-01 Trust test= 1.22D+00 RLast= 8.50D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00291 0.01425 0.01717 Eigenvalues --- 0.03068 0.03070 0.03187 0.04171 0.04467 Eigenvalues --- 0.04915 0.05505 0.05753 0.08649 0.09140 Eigenvalues --- 0.12731 0.13404 0.15871 0.16000 0.16000 Eigenvalues --- 0.16001 0.16069 0.16324 0.21229 0.21968 Eigenvalues --- 0.22014 0.23457 0.26150 0.28536 0.31347 Eigenvalues --- 0.31359 0.31718 0.32388 0.33827 0.33873 Eigenvalues --- 0.33875 0.33875 0.34479 0.34896 0.36465 Eigenvalues --- 0.60499 0.64278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.12656123D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29144 -0.28395 -0.00749 Iteration 1 RMS(Cart)= 0.00523740 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92983 0.00021 0.00129 -0.00040 0.00090 2.93072 R2 2.05438 -0.00011 -0.00005 -0.00029 -0.00033 2.05404 R3 2.05070 -0.00015 -0.00038 -0.00010 -0.00048 2.05023 R4 2.84976 0.00013 0.00024 0.00014 0.00038 2.85014 R5 2.05059 -0.00011 -0.00036 0.00000 -0.00036 2.05023 R6 2.05431 -0.00010 -0.00001 -0.00028 -0.00029 2.05402 R7 2.84999 0.00007 0.00015 0.00003 0.00018 2.85017 R8 2.48617 0.00008 0.00006 0.00004 0.00010 2.48627 R9 2.03512 -0.00005 -0.00015 -0.00002 -0.00017 2.03495 R10 2.02847 -0.00012 -0.00003 -0.00026 -0.00029 2.02819 R11 2.03092 -0.00009 -0.00010 -0.00016 -0.00026 2.03066 R12 2.48620 0.00005 0.00005 0.00002 0.00007 2.48626 R13 2.03504 -0.00003 -0.00013 0.00003 -0.00010 2.03494 R14 2.02848 -0.00012 -0.00003 -0.00026 -0.00029 2.02819 R15 2.03092 -0.00010 -0.00009 -0.00017 -0.00026 2.03066 A1 1.89196 0.00000 -0.00047 0.00030 -0.00017 1.89178 A2 1.91206 -0.00005 -0.00014 -0.00001 -0.00014 1.91192 A3 1.95504 0.00013 0.00037 0.00009 0.00046 1.95551 A4 1.87547 0.00002 0.00018 -0.00008 0.00010 1.87557 A5 1.90792 -0.00009 -0.00008 -0.00035 -0.00043 1.90749 A6 1.91948 -0.00001 0.00012 0.00004 0.00017 1.91964 A7 1.91220 -0.00008 -0.00014 -0.00010 -0.00025 1.91195 A8 1.89195 -0.00001 -0.00045 0.00024 -0.00021 1.89175 A9 1.95473 0.00020 0.00038 0.00042 0.00079 1.95552 A10 1.87544 0.00003 0.00017 -0.00001 0.00015 1.87560 A11 1.91946 -0.00003 0.00011 0.00007 0.00018 1.91964 A12 1.90815 -0.00012 -0.00007 -0.00064 -0.00071 1.90744 A13 2.18250 -0.00023 -0.00036 -0.00074 -0.00110 2.18140 A14 2.01253 0.00005 0.00017 -0.00003 0.00013 2.01266 A15 2.08815 0.00019 0.00019 0.00078 0.00097 2.08912 A16 2.12574 0.00008 0.00011 0.00047 0.00058 2.12632 A17 2.12687 0.00002 -0.00006 0.00009 0.00003 2.12690 A18 2.03057 -0.00010 -0.00005 -0.00056 -0.00061 2.02997 A19 2.18246 -0.00023 -0.00034 -0.00073 -0.00106 2.18139 A20 2.01249 0.00005 0.00015 0.00001 0.00016 2.01266 A21 2.08823 0.00018 0.00018 0.00072 0.00090 2.08914 A22 2.12575 0.00008 0.00010 0.00046 0.00057 2.12632 A23 2.12688 0.00002 -0.00005 0.00007 0.00002 2.12690 A24 2.03055 -0.00010 -0.00005 -0.00054 -0.00059 2.02996 D1 -1.08767 0.00002 -0.00348 -0.00019 -0.00367 -1.09135 D2 0.95402 0.00001 -0.00362 -0.00012 -0.00374 0.95028 D3 3.06070 -0.00003 -0.00377 -0.00049 -0.00427 3.05644 D4 -3.12932 0.00003 -0.00336 -0.00025 -0.00361 -3.13294 D5 -1.08763 0.00002 -0.00350 -0.00019 -0.00368 -1.09131 D6 1.01906 -0.00002 -0.00365 -0.00056 -0.00421 1.01485 D7 1.01892 -0.00001 -0.00367 -0.00037 -0.00404 1.01489 D8 3.06062 -0.00002 -0.00381 -0.00030 -0.00411 3.05651 D9 -1.11588 -0.00006 -0.00396 -0.00067 -0.00463 -1.12051 D10 2.16956 -0.00003 -0.00701 0.00050 -0.00651 2.16305 D11 -0.97410 0.00000 -0.00694 0.00189 -0.00505 -0.97915 D12 -2.01631 0.00000 -0.00742 0.00069 -0.00672 -2.02303 D13 1.12322 0.00003 -0.00735 0.00209 -0.00526 1.11796 D14 0.03885 -0.00004 -0.00717 0.00041 -0.00676 0.03209 D15 -3.10481 -0.00001 -0.00710 0.00181 -0.00530 -3.11010 D16 2.16941 -0.00004 -0.00589 -0.00038 -0.00627 2.16313 D17 -0.97454 0.00001 -0.00614 0.00201 -0.00413 -0.97867 D18 0.03875 -0.00005 -0.00604 -0.00059 -0.00663 0.03212 D19 -3.10520 -0.00001 -0.00629 0.00181 -0.00448 -3.10968 D20 -2.01651 0.00000 -0.00626 -0.00024 -0.00650 -2.02301 D21 1.12272 0.00004 -0.00651 0.00216 -0.00435 1.11837 D22 3.13728 0.00006 0.00062 0.00114 0.00176 3.13904 D23 -0.00600 -0.00002 0.00013 0.00072 0.00085 -0.00515 D24 -0.00216 0.00002 0.00055 -0.00031 0.00024 -0.00192 D25 3.13774 -0.00005 0.00006 -0.00073 -0.00067 3.13706 D26 3.13709 0.00007 0.00030 0.00198 0.00228 3.13937 D27 -0.00603 -0.00002 -0.00015 0.00108 0.00093 -0.00510 D28 -0.00205 0.00003 0.00055 -0.00050 0.00005 -0.00200 D29 3.13801 -0.00006 0.00010 -0.00141 -0.00131 3.13671 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019348 0.001800 NO RMS Displacement 0.005245 0.001200 NO Predicted change in Energy=-1.752912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411201 1.441785 0.263150 2 6 0 1.937498 0.111832 -0.336384 3 1 0 2.081261 2.242767 -0.038365 4 1 0 1.436393 1.386685 1.346390 5 1 0 1.920553 0.170149 -1.419616 6 1 0 2.973424 -0.014973 -0.032707 7 6 0 0.012910 1.759314 -0.204522 8 6 0 -1.015993 1.976208 0.586253 9 1 0 -0.116306 1.804384 -1.272638 10 1 0 -1.990950 2.200905 0.197825 11 1 0 -0.927357 1.935902 1.656413 12 6 0 1.133030 -1.076206 0.128590 13 6 0 0.532113 -1.937247 -0.664194 14 1 0 1.066897 -1.198071 1.196471 15 1 0 -0.026923 -2.767892 -0.277652 16 1 0 0.571621 -1.846400 -1.734199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550872 0.000000 3 H 1.086952 2.156471 0.000000 4 H 1.084933 2.169812 1.751079 0.000000 5 H 2.169839 1.084934 2.495882 3.060255 0.000000 6 H 2.156436 1.086941 2.427628 2.495801 1.751093 7 C 1.508231 2.536853 2.130590 2.137869 2.764236 8 C 2.506247 3.612515 3.170834 2.634301 3.988567 9 H 2.196225 2.821244 2.558302 3.073215 2.615554 10 H 3.486426 4.481330 4.079270 3.705244 4.694672 11 H 2.766621 3.937749 3.466731 2.446439 4.548674 12 C 2.536881 1.508246 3.455807 2.764218 2.137881 13 C 3.612564 2.506251 4.501560 3.988571 2.634302 14 H 2.821076 2.196232 3.793826 2.615333 3.073217 15 H 4.481300 3.486433 5.441361 4.694605 3.705244 16 H 3.937824 2.766619 4.677195 4.548703 2.446436 6 7 8 9 10 6 H 0.000000 7 C 3.455757 0.000000 8 C 4.501484 1.315678 0.000000 9 H 3.793932 1.076847 2.072302 0.000000 10 H 5.441349 2.091015 1.073269 2.415322 0.000000 11 H 4.677086 2.092454 1.074581 3.042111 1.824538 12 C 2.130559 3.066889 3.760982 3.438326 4.528080 13 C 3.170791 3.761042 4.390373 3.845836 4.922726 14 H 2.558406 3.437993 3.845366 4.063398 4.679825 15 H 4.079295 4.527972 4.922507 4.680139 5.363994 16 H 3.466678 3.956418 4.745245 3.743596 5.165286 11 12 13 14 15 11 H 0.000000 12 C 3.956291 0.000000 13 C 4.745162 1.315675 0.000000 14 H 3.743045 1.076844 2.072305 0.000000 15 H 5.164985 2.091011 1.073270 2.415330 0.000000 16 H 5.296131 2.092454 1.074581 3.042113 1.824536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760701 1.074482 -0.150529 2 6 0 -0.760677 1.074484 0.150493 3 1 0 1.188691 1.991688 0.245730 4 1 0 0.918308 1.078874 -1.223944 5 1 0 -0.918322 1.078943 1.223903 6 1 0 -1.188641 1.991646 -0.245868 7 6 0 1.460156 -0.109774 0.468392 8 6 0 2.186799 -0.986067 -0.191235 9 1 0 1.333918 -0.214579 1.532666 10 1 0 2.665019 -1.810645 0.302004 11 1 0 2.332408 -0.917247 -1.253679 12 6 0 -1.460160 -0.109792 -0.468391 13 6 0 -2.186880 -0.985995 0.191266 14 1 0 -1.333555 -0.214887 -1.532589 15 1 0 -2.664873 -1.810754 -0.301890 16 1 0 -2.332579 -0.917063 1.253690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450421 2.1862685 1.7836963 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 218.7346197693 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) = -231.691666967 A.U. after 14 cycles Convg = 0.1776D-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 0.000031324 -0.000019143 0.000010064 2 6 0.000022343 0.000022276 -0.000004711 3 1 0.000009786 -0.000002746 -0.000003180 4 1 -0.000004644 0.000008637 0.000009516 5 1 0.000004066 -0.000008432 -0.000007277 6 1 0.000016374 0.000009698 -0.000001343 7 6 -0.000065730 -0.000012038 -0.000021411 8 6 0.000055696 0.000024660 -0.000023931 9 1 0.000006781 -0.000009618 0.000010640 10 1 -0.000015581 0.000005673 0.000014246 11 1 -0.000013935 -0.000022670 0.000005042 12 6 -0.000083698 -0.000003280 0.000017769 13 6 0.000042318 0.000024418 0.000023135 14 1 0.000011559 0.000001058 -0.000009033 15 1 0.000000914 -0.000020425 -0.000014562 16 1 -0.000017574 0.000001932 -0.000004963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083698 RMS 0.000022994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032214 RMS 0.000012834 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 10 9 11 12 13 14 DE= -1.73D-06 DEPred=-1.75D-06 R= 9.89D-01 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.2000D+00 7.1126D-02 Trust test= 9.89D-01 RLast= 2.37D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00237 0.00290 0.01428 0.01802 Eigenvalues --- 0.03069 0.03072 0.03273 0.04170 0.04352 Eigenvalues --- 0.04947 0.05506 0.05757 0.08532 0.09145 Eigenvalues --- 0.12731 0.13419 0.15105 0.16000 0.16000 Eigenvalues --- 0.16001 0.16062 0.16287 0.20387 0.21992 Eigenvalues --- 0.22013 0.23363 0.26972 0.28530 0.31348 Eigenvalues --- 0.31358 0.31769 0.32454 0.33827 0.33871 Eigenvalues --- 0.33875 0.33875 0.34359 0.34862 0.36489 Eigenvalues --- 0.60500 0.64438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.25597046D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92961 0.11398 -0.05234 0.00876 Iteration 1 RMS(Cart)= 0.00040511 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93072 -0.00002 0.00009 -0.00019 -0.00010 2.93062 R2 2.05404 0.00000 0.00002 0.00000 0.00002 2.05406 R3 2.05023 0.00001 -0.00004 0.00008 0.00004 2.05026 R4 2.85014 0.00003 0.00005 0.00010 0.00014 2.85029 R5 2.05023 0.00001 -0.00004 0.00008 0.00003 2.05026 R6 2.05402 0.00001 0.00002 0.00002 0.00004 2.05406 R7 2.85017 0.00003 0.00004 0.00008 0.00012 2.85029 R8 2.48627 -0.00002 0.00002 -0.00005 -0.00003 2.48624 R9 2.03495 -0.00001 -0.00001 -0.00002 -0.00003 2.03492 R10 2.02819 0.00001 0.00001 0.00002 0.00003 2.02821 R11 2.03066 0.00000 0.00000 0.00001 0.00002 2.03068 R12 2.48626 -0.00002 0.00001 -0.00004 -0.00002 2.48624 R13 2.03494 -0.00001 -0.00001 -0.00001 -0.00002 2.03492 R14 2.02819 0.00001 0.00001 0.00002 0.00003 2.02821 R15 2.03066 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.89178 -0.00001 -0.00002 -0.00001 -0.00004 1.89174 A2 1.91192 0.00001 -0.00007 0.00019 0.00012 1.91204 A3 1.95551 -0.00001 0.00005 -0.00003 0.00002 1.95552 A4 1.87557 0.00000 -0.00001 -0.00002 -0.00003 1.87554 A5 1.90749 0.00001 0.00004 -0.00004 0.00001 1.90749 A6 1.91964 -0.00001 0.00001 -0.00009 -0.00008 1.91956 A7 1.91195 0.00001 -0.00006 0.00015 0.00008 1.91204 A8 1.89175 0.00000 -0.00001 0.00002 0.00001 1.89176 A9 1.95552 -0.00002 0.00003 -0.00004 -0.00001 1.95551 A10 1.87560 -0.00001 -0.00001 -0.00005 -0.00006 1.87554 A11 1.91964 0.00000 0.00001 -0.00010 -0.00009 1.91955 A12 1.90744 0.00002 0.00006 0.00001 0.00007 1.90751 A13 2.18140 -0.00003 0.00002 -0.00019 -0.00017 2.18123 A14 2.01266 0.00001 0.00001 0.00000 0.00001 2.01267 A15 2.08912 0.00002 -0.00003 0.00019 0.00016 2.08928 A16 2.12632 0.00002 -0.00001 0.00016 0.00014 2.12646 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02997 -0.00002 0.00002 -0.00016 -0.00015 2.02982 A19 2.18139 -0.00002 0.00001 -0.00017 -0.00016 2.18123 A20 2.01266 0.00001 0.00001 0.00001 0.00002 2.01267 A21 2.08914 0.00002 -0.00002 0.00017 0.00014 2.08928 A22 2.12632 0.00002 -0.00001 0.00016 0.00015 2.12647 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02996 -0.00002 0.00002 -0.00016 -0.00014 2.02982 D1 -1.09135 0.00000 0.00029 -0.00004 0.00024 -1.09111 D2 0.95028 0.00000 0.00023 -0.00001 0.00022 0.95050 D3 3.05644 0.00001 0.00031 0.00000 0.00031 3.05674 D4 -3.13294 0.00000 0.00035 -0.00012 0.00023 -3.13271 D5 -1.09131 0.00000 0.00030 -0.00009 0.00021 -1.09110 D6 1.01485 0.00001 0.00037 -0.00008 0.00029 1.01514 D7 1.01489 0.00000 0.00035 -0.00012 0.00024 1.01512 D8 3.05651 0.00000 0.00030 -0.00008 0.00021 3.05673 D9 -1.12051 0.00001 0.00038 -0.00008 0.00030 -1.12021 D10 2.16305 0.00000 -0.00040 0.00016 -0.00024 2.16281 D11 -0.97915 0.00000 -0.00055 0.00018 -0.00037 -0.97952 D12 -2.02303 0.00000 -0.00037 0.00010 -0.00027 -2.02330 D13 1.11796 0.00000 -0.00052 0.00011 -0.00040 1.11756 D14 0.03209 0.00000 -0.00035 0.00000 -0.00035 0.03174 D15 -3.11010 0.00000 -0.00050 0.00002 -0.00048 -3.11059 D16 2.16313 0.00001 -0.00031 0.00009 -0.00022 2.16291 D17 -0.97867 -0.00001 -0.00056 -0.00048 -0.00104 -0.97971 D18 0.03212 0.00001 -0.00025 -0.00001 -0.00026 0.03186 D19 -3.10968 -0.00001 -0.00050 -0.00058 -0.00108 -3.11076 D20 -2.02301 0.00000 -0.00027 0.00010 -0.00017 -2.02318 D21 1.11837 -0.00001 -0.00052 -0.00047 -0.00099 1.11738 D22 3.13904 0.00000 -0.00004 -0.00006 -0.00010 3.13894 D23 -0.00515 -0.00002 -0.00011 -0.00056 -0.00066 -0.00582 D24 -0.00192 0.00000 0.00011 -0.00007 0.00004 -0.00189 D25 3.13706 -0.00002 0.00004 -0.00057 -0.00052 3.13654 D26 3.13937 -0.00002 -0.00013 -0.00057 -0.00071 3.13866 D27 -0.00510 -0.00002 -0.00016 -0.00063 -0.00078 -0.00589 D28 -0.00200 0.00000 0.00013 0.00002 0.00014 -0.00186 D29 3.13671 -0.00001 0.00010 -0.00003 0.00007 3.13678 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-6.987424D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5082 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5082 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3157 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3911 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5448 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.0422 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.462 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.291 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9875 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5469 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.389 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.0433 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.4639 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9874 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.2882 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.9851 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3169 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6979 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8292 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8622 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3085 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9846 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.3166 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8291 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8625 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3083 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -62.5297 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 54.4468 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 175.121 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -179.504 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.5275 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 58.1467 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 58.1487 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 175.1252 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -64.2006 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 123.9335 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -56.1009 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -115.9112 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 64.0545 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 1.8386 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -178.1958 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 123.9384 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -56.0737 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 1.8402 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -178.1718 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -115.9101 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 64.0779 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.854 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.2952 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1102 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.7406 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8727 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.2925 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1148 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411201 1.441785 0.263150 2 6 0 1.937498 0.111832 -0.336384 3 1 0 2.081261 2.242767 -0.038365 4 1 0 1.436393 1.386685 1.346390 5 1 0 1.920553 0.170149 -1.419616 6 1 0 2.973424 -0.014973 -0.032707 7 6 0 0.012910 1.759314 -0.204522 8 6 0 -1.015993 1.976208 0.586253 9 1 0 -0.116306 1.804384 -1.272638 10 1 0 -1.990950 2.200905 0.197825 11 1 0 -0.927357 1.935902 1.656413 12 6 0 1.133030 -1.076206 0.128590 13 6 0 0.532113 -1.937247 -0.664194 14 1 0 1.066897 -1.198071 1.196471 15 1 0 -0.026923 -2.767892 -0.277652 16 1 0 0.571621 -1.846400 -1.734199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550872 0.000000 3 H 1.086952 2.156471 0.000000 4 H 1.084933 2.169812 1.751079 0.000000 5 H 2.169839 1.084934 2.495882 3.060255 0.000000 6 H 2.156436 1.086941 2.427628 2.495801 1.751093 7 C 1.508231 2.536853 2.130590 2.137869 2.764236 8 C 2.506247 3.612515 3.170834 2.634301 3.988567 9 H 2.196225 2.821244 2.558302 3.073215 2.615554 10 H 3.486426 4.481330 4.079270 3.705244 4.694672 11 H 2.766621 3.937749 3.466731 2.446439 4.548674 12 C 2.536881 1.508246 3.455807 2.764218 2.137881 13 C 3.612564 2.506251 4.501560 3.988571 2.634302 14 H 2.821076 2.196232 3.793826 2.615333 3.073217 15 H 4.481300 3.486433 5.441361 4.694605 3.705244 16 H 3.937824 2.766619 4.677195 4.548703 2.446436 6 7 8 9 10 6 H 0.000000 7 C 3.455757 0.000000 8 C 4.501484 1.315678 0.000000 9 H 3.793932 1.076847 2.072302 0.000000 10 H 5.441349 2.091015 1.073269 2.415322 0.000000 11 H 4.677086 2.092454 1.074581 3.042111 1.824538 12 C 2.130559 3.066889 3.760982 3.438326 4.528080 13 C 3.170791 3.761042 4.390373 3.845836 4.922726 14 H 2.558406 3.437993 3.845366 4.063398 4.679825 15 H 4.079295 4.527972 4.922507 4.680139 5.363994 16 H 3.466678 3.956418 4.745245 3.743596 5.165286 11 12 13 14 15 11 H 0.000000 12 C 3.956291 0.000000 13 C 4.745162 1.315675 0.000000 14 H 3.743045 1.076844 2.072305 0.000000 15 H 5.164985 2.091011 1.073270 2.415330 0.000000 16 H 5.296131 2.092454 1.074581 3.042113 1.824536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760701 1.074482 -0.150529 2 6 0 -0.760677 1.074484 0.150493 3 1 0 1.188691 1.991688 0.245730 4 1 0 0.918308 1.078874 -1.223944 5 1 0 -0.918322 1.078943 1.223903 6 1 0 -1.188641 1.991646 -0.245868 7 6 0 1.460156 -0.109774 0.468392 8 6 0 2.186799 -0.986067 -0.191235 9 1 0 1.333918 -0.214579 1.532666 10 1 0 2.665019 -1.810645 0.302004 11 1 0 2.332408 -0.917247 -1.253679 12 6 0 -1.460160 -0.109792 -0.468391 13 6 0 -2.186880 -0.985995 0.191266 14 1 0 -1.333555 -0.214887 -1.532589 15 1 0 -2.664873 -1.810754 -0.301890 16 1 0 -2.332579 -0.917063 1.253690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450421 2.1862685 1.7836963 ********************************************************************** 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 -0.86489 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60002 Alpha occ. eigenvalues -- -0.59897 -0.55355 -0.52380 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46625 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30650 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38336 0.38906 0.44016 0.50067 0.52806 Alpha virt. eigenvalues -- 0.59279 0.61877 0.84682 0.90491 0.93240 Alpha virt. eigenvalues -- 0.94762 0.94784 1.01701 1.02384 1.05186 Alpha virt. eigenvalues -- 1.08796 1.09193 1.12178 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19764 1.23013 1.27926 1.30675 1.34606 Alpha virt. eigenvalues -- 1.35058 1.37255 1.40326 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46237 1.48698 1.62139 1.62825 1.65859 Alpha virt. eigenvalues -- 1.72968 1.76962 1.97844 2.18668 2.25574 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458632 0.248481 0.387701 0.391217 -0.041200 -0.045021 2 C 0.248481 5.458638 -0.045016 -0.041206 0.391216 0.387695 3 H 0.387701 -0.045016 0.503803 -0.023221 -0.001291 -0.001411 4 H 0.391217 -0.041206 -0.023221 0.501005 0.002908 -0.001291 5 H -0.041200 0.391216 -0.001291 0.002908 0.500999 -0.023220 6 H -0.045021 0.387695 -0.001411 -0.001291 -0.023220 0.503818 7 C 0.267035 -0.090303 -0.048828 -0.050523 -0.001259 0.003922 8 C -0.078325 0.000847 0.000533 0.001952 0.000081 -0.000049 9 H -0.041273 -0.000408 -0.000153 0.002268 0.001948 -0.000024 10 H 0.002631 -0.000071 -0.000064 0.000056 0.000001 0.000001 11 H -0.001961 0.000001 0.000080 0.002357 0.000004 0.000000 12 C -0.090290 0.267042 0.003922 -0.001259 -0.050520 -0.048835 13 C 0.000846 -0.078326 -0.000049 0.000081 0.001952 0.000534 14 H -0.000408 -0.041273 -0.000024 0.001949 0.002268 -0.000153 15 H -0.000071 0.002631 0.000001 0.000001 0.000056 -0.000064 16 H 0.000001 -0.001961 0.000000 0.000004 0.002357 0.000080 7 8 9 10 11 12 1 C 0.267035 -0.078325 -0.041273 0.002631 -0.001961 -0.090290 2 C -0.090303 0.000847 -0.000408 -0.000071 0.000001 0.267042 3 H -0.048828 0.000533 -0.000153 -0.000064 0.000080 0.003922 4 H -0.050523 0.001952 0.002268 0.000056 0.002357 -0.001259 5 H -0.001259 0.000081 0.001948 0.000001 0.000004 -0.050520 6 H 0.003922 -0.000049 -0.000024 0.000001 0.000000 -0.048835 7 C 5.266761 0.549012 0.398156 -0.051161 -0.055066 0.001773 8 C 0.549012 5.187664 -0.040218 0.396383 0.399975 0.000695 9 H 0.398156 -0.040218 0.461053 -0.002166 0.002328 0.000186 10 H -0.051161 0.396383 -0.002166 0.467177 -0.021808 0.000006 11 H -0.055066 0.399975 0.002328 -0.021808 0.471983 0.000027 12 C 0.001773 0.000695 0.000186 0.000006 0.000027 5.266749 13 C 0.000695 -0.000064 0.000059 0.000004 0.000000 0.549014 14 H 0.000186 0.000060 0.000019 0.000001 0.000028 0.398157 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051162 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055065 13 14 15 16 1 C 0.000846 -0.000408 -0.000071 0.000001 2 C -0.078326 -0.041273 0.002631 -0.001961 3 H -0.000049 -0.000024 0.000001 0.000000 4 H 0.000081 0.001949 0.000001 0.000004 5 H 0.001952 0.002268 0.000056 0.002357 6 H 0.000534 -0.000153 -0.000064 0.000080 7 C 0.000695 0.000186 0.000006 0.000027 8 C -0.000064 0.000060 0.000004 0.000000 9 H 0.000059 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549014 0.398157 -0.051162 -0.055065 13 C 5.187663 -0.040216 0.396383 0.399975 14 H -0.040216 0.461050 -0.002166 0.002328 15 H 0.396383 -0.002166 0.467178 -0.021808 16 H 0.399975 0.002328 -0.021808 0.471981 Mulliken atomic charges: 1 1 C -0.457997 2 C -0.457986 3 H 0.224018 4 H 0.213702 5 H 0.213700 6 H 0.224018 7 C -0.190434 8 C -0.418551 9 H 0.218196 10 H 0.209011 11 H 0.202052 12 C -0.190438 13 C -0.418550 14 H 0.218195 15 H 0.209011 16 H 0.202053 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020277 2 C -0.020268 7 C 0.027761 8 C -0.007488 12 C 0.027758 13 C -0.007487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3805 Z= 0.0001 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7343 YY= -38.3910 ZZ= -36.3680 XY= 0.0002 XZ= -0.6189 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9032 YY= 0.4401 ZZ= 2.4631 XY= 0.0002 XZ= -0.6189 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 1.2391 ZZZ= 0.0006 XYY= 0.0000 XXY= -8.2168 XXZ= 0.0028 XZZ= 0.0012 YZZ= -0.8682 YYZ= -0.0005 XYZ= -0.3108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2823 YYYY= -250.2835 ZZZZ= -92.9440 XXXY= -0.0040 XXXZ= -8.4536 YYYX= 0.0036 YYYZ= 0.0003 ZZZX= -3.2497 ZZZY= 0.0015 XXYY= -136.6830 XXZZ= -121.0352 YYZZ= -59.6681 XXYZ= -0.0007 YYXZ= 3.8751 ZZXY= -0.0002 N-N= 2.187346197693D+02 E-N=-9.757202673275D+02 KE= 2.312793892878D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,1.4112013065,1.441 7848123,0.2631500248|C,1.9374982643,0.1118322665,-0.3363838217|H,2.081 2611876,2.2427670596,-0.0383651778|H,1.4363925676,1.3866854195,1.34638 97376|H,1.9205528477,0.1701488408,-1.4196164986|H,2.9734241975,-0.0149 72825,-0.032707255|C,0.012909772,1.7593138874,-0.2045219769|C,-1.01599 30118,1.9762076483,0.5862531179|H,-0.1163062745,1.804384374,-1.2726379 769|H,-1.9909504537,2.2009054082,0.1978252947|H,-0.9273568155,1.935902 4453,1.6564134726|C,1.1330301004,-1.0762062612,0.1285900846|C,0.532112 8426,-1.9372471197,-0.6641941892|H,1.0668974145,-1.1980707315,1.196470 5285|H,-0.0269232844,-2.7678923991,-0.277651547|H,0.5716212692,-1.8464 004353,-1.7341989477||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69166 7|RMSD=1.776e-009|RMSF=2.299e-005|Dipole=0.1391754,0.0551758,0.0001766 |Quadrupole=-0.0117336,-1.8401038,1.8518374,0.8570981,0.130262,-0.3349 557|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 13:33:59 2011.