Entering Link 1 = C:\G09W\l1.exe PID= 1080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\pandr\RR12 10GAUCHE5opt2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Gauche5 opt 2 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65584 -1.09073 -0.20654 C -0.50695 -0.57377 0.67102 H -0.11071 -0.17974 1.60152 H -1.14772 -1.41057 0.92653 C -1.32459 0.48024 -0.0379 H -0.78542 1.34946 -0.36758 C 1.7984 -0.11999 -0.42827 H 1.06665 -1.99125 0.24532 H 0.25444 -1.38443 -1.17159 C -2.61447 0.37996 -0.28071 H -3.18698 -0.47561 0.02827 H -3.15367 1.15048 -0.7983 C 2.03822 0.99259 0.23374 H 2.89585 1.59789 0.00955 H 1.40465 1.35029 1.02204 H 2.48417 -0.4163 -1.20382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 estimate D2E/DX2 ! ! R2 R(1,7) 1.5156 estimate D2E/DX2 ! ! R3 R(1,8) 1.0881 estimate D2E/DX2 ! ! R4 R(1,9) 1.0857 estimate D2E/DX2 ! ! R5 R(2,3) 1.0854 estimate D2E/DX2 ! ! R6 R(2,4) 1.0845 estimate D2E/DX2 ! ! R7 R(2,5) 1.5106 estimate D2E/DX2 ! ! R8 R(5,6) 1.0747 estimate D2E/DX2 ! ! R9 R(5,10) 1.3164 estimate D2E/DX2 ! ! R10 R(7,13) 1.3167 estimate D2E/DX2 ! ! R11 R(7,16) 1.0768 estimate D2E/DX2 ! ! R12 R(10,11) 1.0748 estimate D2E/DX2 ! ! R13 R(10,12) 1.0735 estimate D2E/DX2 ! ! R14 R(13,14) 1.0734 estimate D2E/DX2 ! ! R15 R(13,15) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,7) 115.8461 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.9681 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.481 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.832 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.7808 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.5492 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4805 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.673 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.9667 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.088 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.28 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.2163 estimate D2E/DX2 ! ! A13 A(2,5,6) 115.8966 estimate D2E/DX2 ! ! A14 A(2,5,10) 124.3172 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.7779 estimate D2E/DX2 ! ! A16 A(1,7,13) 127.2272 estimate D2E/DX2 ! ! A17 A(1,7,16) 114.1565 estimate D2E/DX2 ! ! A18 A(13,7,16) 118.5971 estimate D2E/DX2 ! ! A19 A(5,10,11) 121.9755 estimate D2E/DX2 ! ! A20 A(5,10,12) 121.7663 estimate D2E/DX2 ! ! A21 A(11,10,12) 116.2582 estimate D2E/DX2 ! ! A22 A(7,13,14) 121.1324 estimate D2E/DX2 ! ! A23 A(7,13,15) 122.9337 estimate D2E/DX2 ! ! A24 A(14,13,15) 115.9336 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -51.5409 estimate D2E/DX2 ! ! D2 D(7,1,2,4) -168.1914 estimate D2E/DX2 ! ! D3 D(7,1,2,5) 71.0824 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 70.2146 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -46.4359 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -167.1621 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -174.1624 estimate D2E/DX2 ! ! D8 D(9,1,2,4) 69.187 estimate D2E/DX2 ! ! D9 D(9,1,2,5) -51.5391 estimate D2E/DX2 ! ! D10 D(2,1,7,13) 14.1774 estimate D2E/DX2 ! ! D11 D(2,1,7,16) -167.454 estimate D2E/DX2 ! ! D12 D(8,1,7,13) -108.1816 estimate D2E/DX2 ! ! D13 D(8,1,7,16) 70.187 estimate D2E/DX2 ! ! D14 D(9,1,7,13) 136.6406 estimate D2E/DX2 ! ! D15 D(9,1,7,16) -44.9908 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -57.8107 estimate D2E/DX2 ! ! D17 D(1,2,5,10) 121.1329 estimate D2E/DX2 ! ! D18 D(3,2,5,6) 64.357 estimate D2E/DX2 ! ! D19 D(3,2,5,10) -116.6994 estimate D2E/DX2 ! ! D20 D(4,2,5,6) -178.2211 estimate D2E/DX2 ! ! D21 D(4,2,5,10) 0.7225 estimate D2E/DX2 ! ! D22 D(2,5,10,11) 0.7697 estimate D2E/DX2 ! ! D23 D(2,5,10,12) -179.3048 estimate D2E/DX2 ! ! D24 D(6,5,10,11) 179.6748 estimate D2E/DX2 ! ! D25 D(6,5,10,12) -0.3998 estimate D2E/DX2 ! ! D26 D(1,7,13,14) 178.4341 estimate D2E/DX2 ! ! D27 D(1,7,13,15) -1.3815 estimate D2E/DX2 ! ! D28 D(16,7,13,14) 0.1295 estimate D2E/DX2 ! ! D29 D(16,7,13,15) -179.6861 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655837 -1.090726 -0.206535 2 6 0 -0.506950 -0.573774 0.671021 3 1 0 -0.110711 -0.179741 1.601516 4 1 0 -1.147719 -1.410570 0.926526 5 6 0 -1.324586 0.480238 -0.037904 6 1 0 -0.785416 1.349462 -0.367581 7 6 0 1.798403 -0.119989 -0.428273 8 1 0 1.066654 -1.991252 0.245324 9 1 0 0.254441 -1.384430 -1.171585 10 6 0 -2.614465 0.379963 -0.280709 11 1 0 -3.186978 -0.475609 0.028271 12 1 0 -3.153671 1.150482 -0.798300 13 6 0 2.038218 0.992585 0.233743 14 1 0 2.895846 1.597888 0.009554 15 1 0 1.404646 1.350291 1.022041 16 1 0 2.484172 -0.416298 -1.203821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545774 0.000000 3 H 2.164841 1.085398 0.000000 4 H 2.153820 1.084479 1.745261 0.000000 5 C 2.533464 1.510644 2.144006 2.129921 0.000000 6 H 2.838602 2.203423 2.582834 3.069813 1.074682 7 C 1.515571 2.594036 2.787172 3.490088 3.204016 8 H 1.088069 2.160253 2.550886 2.388446 3.450581 9 H 1.085681 2.152226 3.045439 2.523649 2.693612 10 C 3.586545 2.501404 3.181953 2.610511 1.316358 11 H 3.898811 2.757773 3.467860 2.416525 2.094404 12 H 4.459322 3.483833 4.097343 3.682099 2.091167 13 C 2.538702 3.020360 2.804113 4.050345 3.412439 14 H 3.506135 4.090559 3.838449 5.122702 4.366170 15 H 2.833492 2.734857 2.230044 3.761123 3.054371 16 H 2.189119 3.533644 3.828746 4.326383 4.082864 6 7 8 9 10 6 H 0.000000 7 C 2.973061 0.000000 8 H 3.868615 2.119154 0.000000 9 H 3.033462 2.129587 1.742284 0.000000 10 C 2.071930 4.443549 4.410216 3.483872 0.000000 11 H 3.042217 5.018857 4.520804 3.756192 1.074822 12 H 2.415314 5.125822 5.363841 4.263842 1.073472 13 C 2.908928 1.316661 3.138049 3.287401 4.720956 14 H 3.708859 2.084988 4.035277 4.155277 5.650763 15 H 2.593727 2.102422 3.447236 3.689670 4.334968 16 H 3.808860 1.076825 2.567072 2.431053 5.242353 11 12 13 14 15 11 H 0.000000 12 H 1.824418 0.000000 13 C 5.431435 5.295824 0.000000 14 H 6.426546 6.119596 1.073396 0.000000 15 H 5.040288 4.912415 1.072745 1.819371 0.000000 16 H 5.803750 5.865537 2.061654 2.387195 3.039848 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 -0.655837 1.090726 -0.206535 2 6 0 0.506950 0.573774 0.671021 3 1 0 0.110711 0.179741 1.601516 4 1 0 1.147719 1.410570 0.926526 5 6 0 1.324586 -0.480238 -0.037904 6 1 0 0.785416 -1.349462 -0.367581 7 6 0 -1.798403 0.119989 -0.428273 8 1 0 -1.066654 1.991252 0.245324 9 1 0 -0.254441 1.384430 -1.171585 10 6 0 2.614465 -0.379963 -0.280709 11 1 0 3.186978 0.475609 0.028271 12 1 0 3.153671 -1.150482 -0.798300 13 6 0 -2.038218 -0.992585 0.233743 14 1 0 -2.895846 -1.597888 0.009554 15 1 0 -1.404646 -1.350291 1.022041 16 1 0 -2.484172 0.416298 -1.203821 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694759 1.9587470 1.7382012 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2108348332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606920056 A.U. after 14 cycles Convg = 0.5407D-08 -V/T = 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18553 -10.18456 -10.18219 -10.17832 -10.17010 Alpha occ. eigenvalues -- -10.16746 -0.81094 -0.76665 -0.71135 -0.64097 Alpha occ. eigenvalues -- -0.55867 -0.53641 -0.48318 -0.45218 -0.43747 Alpha occ. eigenvalues -- -0.42603 -0.39533 -0.37203 -0.35504 -0.33557 Alpha occ. eigenvalues -- -0.32719 -0.25687 -0.24943 Alpha virt. eigenvalues -- 0.02705 0.03199 0.10676 0.12111 0.13840 Alpha virt. eigenvalues -- 0.14535 0.15654 0.17632 0.19183 0.19996 Alpha virt. eigenvalues -- 0.20153 0.21964 0.22659 0.30012 0.30205 Alpha virt. eigenvalues -- 0.37365 0.39334 0.48430 0.50398 0.53201 Alpha virt. eigenvalues -- 0.55781 0.56209 0.58959 0.60767 0.64099 Alpha virt. eigenvalues -- 0.65091 0.66323 0.68100 0.69053 0.70349 Alpha virt. eigenvalues -- 0.71917 0.77387 0.83894 0.85868 0.86858 Alpha virt. eigenvalues -- 0.87199 0.89314 0.92166 0.92532 0.94833 Alpha virt. eigenvalues -- 0.95596 0.98188 0.98623 1.01928 1.08634 Alpha virt. eigenvalues -- 1.12039 1.14640 1.24794 1.26036 1.38196 Alpha virt. eigenvalues -- 1.42208 1.46378 1.52506 1.57353 1.66519 Alpha virt. eigenvalues -- 1.69936 1.71605 1.80258 1.83793 1.87054 Alpha virt. eigenvalues -- 1.92826 1.97684 1.98920 2.00158 2.08121 Alpha virt. eigenvalues -- 2.13654 2.16792 2.20435 2.24350 2.32268 Alpha virt. eigenvalues -- 2.34020 2.39762 2.43119 2.48033 2.51516 Alpha virt. eigenvalues -- 2.55185 2.60408 2.80592 2.81179 2.91023 Alpha virt. eigenvalues -- 2.92281 4.12150 4.13800 4.20474 4.28235 Alpha virt. eigenvalues -- 4.41849 4.53477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058153 0.360993 -0.042090 -0.030689 -0.046480 -0.002892 2 C 0.360993 5.029933 0.367613 0.367099 0.402556 -0.059374 3 H -0.042090 0.367613 0.595997 -0.035265 -0.037453 -0.002174 4 H -0.030689 0.367099 -0.035265 0.595187 -0.039688 0.005466 5 C -0.046480 0.402556 -0.037453 -0.039688 4.760948 0.369993 6 H -0.002892 -0.059374 -0.002174 0.005466 0.369993 0.593153 7 C 0.389937 -0.041289 -0.007334 0.004451 -0.003420 0.005433 8 H 0.359570 -0.030617 -0.002185 -0.004168 0.005139 0.000068 9 H 0.363129 -0.039418 0.006249 -0.001798 -0.002486 -0.000431 10 C -0.002222 -0.034682 0.000078 -0.006641 0.693363 -0.046001 11 H 0.000262 -0.013795 0.000206 0.007476 -0.034644 0.006430 12 H -0.000145 0.005554 -0.000227 0.000061 -0.026306 -0.008603 13 C -0.046973 -0.006809 0.002962 0.000220 -0.002155 0.003754 14 H 0.005975 -0.000024 -0.000055 -0.000002 0.000045 -0.000032 15 H -0.014330 0.005115 0.003254 -0.000135 -0.000156 0.000723 16 H -0.053213 0.004391 0.000026 -0.000147 -0.000006 -0.000060 7 8 9 10 11 12 1 C 0.389937 0.359570 0.363129 -0.002222 0.000262 -0.000145 2 C -0.041289 -0.030617 -0.039418 -0.034682 -0.013795 0.005554 3 H -0.007334 -0.002185 0.006249 0.000078 0.000206 -0.000227 4 H 0.004451 -0.004168 -0.001798 -0.006641 0.007476 0.000061 5 C -0.003420 0.005139 -0.002486 0.693363 -0.034644 -0.026306 6 H 0.005433 0.000068 -0.000431 -0.046001 0.006430 -0.008603 7 C 4.767411 -0.034367 -0.034827 0.000290 0.000003 0.000003 8 H -0.034367 0.593813 -0.036995 0.000013 -0.000022 0.000004 9 H -0.034827 -0.036995 0.594067 0.001662 0.000094 -0.000067 10 C 0.000290 0.000013 0.001662 5.000657 0.368994 0.367630 11 H 0.000003 -0.000022 0.000094 0.368994 0.579138 -0.046150 12 H 0.000003 0.000004 -0.000067 0.367630 -0.046150 0.571844 13 C 0.702857 -0.002012 0.002878 0.000195 -0.000003 0.000002 14 H -0.023897 -0.000179 -0.000158 0.000000 0.000000 0.000000 15 H -0.035616 0.000259 0.000125 0.000001 0.000000 -0.000001 16 H 0.368083 0.000695 -0.003348 -0.000005 0.000000 0.000000 13 14 15 16 1 C -0.046973 0.005975 -0.014330 -0.053213 2 C -0.006809 -0.000024 0.005115 0.004391 3 H 0.002962 -0.000055 0.003254 0.000026 4 H 0.000220 -0.000002 -0.000135 -0.000147 5 C -0.002155 0.000045 -0.000156 -0.000006 6 H 0.003754 -0.000032 0.000723 -0.000060 7 C 0.702857 -0.023897 -0.035616 0.368083 8 H -0.002012 -0.000179 0.000259 0.000695 9 H 0.002878 -0.000158 0.000125 -0.003348 10 C 0.000195 0.000000 0.000001 -0.000005 11 H -0.000003 0.000000 0.000000 0.000000 12 H 0.000002 0.000000 -0.000001 0.000000 13 C 4.995024 0.367262 0.370091 -0.049334 14 H 0.367262 0.569575 -0.046065 -0.009990 15 H 0.370091 -0.046065 0.572294 0.006691 16 H -0.049334 -0.009990 0.006691 0.611278 Mulliken atomic charges: 1 1 C -0.298982 2 C -0.317243 3 H 0.150399 4 H 0.138576 5 C -0.039250 6 H 0.134548 7 C -0.057716 8 H 0.150984 9 H 0.151326 10 C -0.343332 11 H 0.132010 12 H 0.136403 13 C -0.337958 14 H 0.137546 15 H 0.137752 16 H 0.124939 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003327 2 C -0.028269 5 C 0.095297 7 C 0.067223 10 C -0.074919 13 C -0.062660 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 748.4209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2544 Y= 0.3903 Z= -0.0181 Tot= 0.4663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0239 YY= -36.8036 ZZ= -38.6616 XY= 0.5985 XZ= 0.5692 YZ= 0.0189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1942 YY= 1.0261 ZZ= -0.8319 XY= 0.5985 XZ= 0.5692 YZ= 0.0189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6665 YYY= 0.6419 ZZZ= 0.5543 XYY= -0.8095 XXY= -0.7652 XXZ= -5.3517 XZZ= -1.9170 YZZ= 0.6124 YYZ= 0.2016 XYZ= 3.3103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.9494 YYYY= -196.1558 ZZZZ= -100.7487 XXXY= 10.6013 XXXZ= 5.6328 YYYX= 0.7572 YYYZ= 1.8926 ZZZX= 2.2103 ZZZY= -1.8483 XXYY= -145.8172 XXZZ= -142.7106 YYZZ= -49.2589 XXYZ= 5.3149 YYXZ= -3.1955 ZZXY= -1.3903 N-N= 2.192108348332D+02 E-N=-9.806369730507D+02 KE= 2.324945665974D+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 0.000783116 0.012509670 0.006762868 2 6 0.001698318 0.003429577 -0.013749175 3 1 0.003302763 0.002612850 0.007798137 4 1 -0.004815786 -0.005869814 0.002669825 5 6 0.015255187 -0.008321890 0.009941794 6 1 0.004969545 0.008568425 -0.003310249 7 6 -0.011064606 -0.017388982 -0.003477734 8 1 0.002797224 -0.007525405 0.002236937 9 1 -0.002490974 -0.003631086 -0.007278547 10 6 -0.011300886 0.000294482 -0.002782821 11 1 -0.005250802 -0.007982459 0.002973981 12 1 -0.005248747 0.007066169 -0.004875472 13 6 0.003103541 0.009732444 0.004783609 14 1 0.007850429 0.005632034 -0.001867311 15 1 -0.006292325 0.003481606 0.007440000 16 1 0.006704003 -0.002607622 -0.007265842 ------------------------------------------------------------------- Cartesian Forces: Max 0.017388982 RMS 0.007087342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022277737 RMS 0.005316244 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00560 0.00625 0.01663 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04106 0.05282 0.05404 0.09217 0.09835 Eigenvalues --- 0.12757 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28014 0.30797 0.31286 Eigenvalues --- 0.35037 0.35317 0.35350 0.35459 0.36381 Eigenvalues --- 0.36627 0.36645 0.36795 0.36804 0.36885 Eigenvalues --- 0.62771 0.62848 RFO step: Lambda=-4.30462639D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02956783 RMS(Int)= 0.00024340 Iteration 2 RMS(Cart)= 0.00037644 RMS(Int)= 0.00002467 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92109 0.00020 0.00000 0.00070 0.00070 2.92179 R2 2.86401 -0.00045 0.00000 -0.00143 -0.00143 2.86258 R3 2.05615 0.00821 0.00000 0.02315 0.02315 2.07930 R4 2.05164 0.00837 0.00000 0.02343 0.02343 2.07506 R5 2.05110 0.00884 0.00000 0.02469 0.02469 2.07580 R6 2.04937 0.00801 0.00000 0.02231 0.02231 2.07168 R7 2.85470 -0.00033 0.00000 -0.00104 -0.00104 2.85366 R8 2.03085 0.01044 0.00000 0.02815 0.02815 2.05900 R9 2.48756 0.02228 0.00000 0.03521 0.03521 2.52276 R10 2.48813 0.02200 0.00000 0.03481 0.03481 2.52294 R11 2.03491 0.01022 0.00000 0.02775 0.02775 2.06266 R12 2.03112 0.01001 0.00000 0.02701 0.02701 2.05813 R13 2.02857 0.01006 0.00000 0.02702 0.02702 2.05559 R14 2.02842 0.00984 0.00000 0.02642 0.02642 2.05484 R15 2.02719 0.01035 0.00000 0.02775 0.02775 2.05494 A1 2.02190 0.00257 0.00000 0.01515 0.01508 2.03698 A2 1.90185 -0.00057 0.00000 -0.00241 -0.00242 1.89943 A3 1.89335 -0.00011 0.00000 0.00373 0.00366 1.89701 A4 1.88202 -0.00072 0.00000 -0.00263 -0.00265 1.87938 A5 1.89858 -0.00083 0.00000 -0.00033 -0.00043 1.89815 A6 1.85963 -0.00058 0.00000 -0.01625 -0.01626 1.84338 A7 1.91080 -0.00153 0.00000 -0.00783 -0.00786 1.90294 A8 1.89670 -0.00062 0.00000 0.00048 0.00042 1.89712 A9 1.95419 0.00410 0.00000 0.02120 0.02116 1.97534 A10 1.86904 0.00015 0.00000 -0.00932 -0.00936 1.85968 A11 1.92475 -0.00092 0.00000 -0.00215 -0.00214 1.92261 A12 1.90618 -0.00135 0.00000 -0.00368 -0.00376 1.90242 A13 2.02278 -0.00033 0.00000 -0.00098 -0.00098 2.02180 A14 2.16974 0.00131 0.00000 0.00582 0.00582 2.17557 A15 2.09052 -0.00097 0.00000 -0.00487 -0.00487 2.08565 A16 2.22053 0.00094 0.00000 0.00421 0.00421 2.22474 A17 1.99241 -0.00017 0.00000 -0.00024 -0.00024 1.99217 A18 2.06991 -0.00077 0.00000 -0.00392 -0.00392 2.06599 A19 2.12887 -0.00032 0.00000 -0.00194 -0.00194 2.12693 A20 2.12522 0.00041 0.00000 0.00250 0.00250 2.12772 A21 2.02909 -0.00009 0.00000 -0.00056 -0.00056 2.02853 A22 2.11416 0.00035 0.00000 0.00214 0.00214 2.11629 A23 2.14560 -0.00028 0.00000 -0.00172 -0.00172 2.14387 A24 2.02342 -0.00007 0.00000 -0.00041 -0.00041 2.02302 D1 -0.89956 -0.00045 0.00000 -0.00531 -0.00527 -0.90483 D2 -2.93549 0.00057 0.00000 0.00994 0.00997 -2.92552 D3 1.24062 0.00008 0.00000 0.00080 0.00079 1.24141 D4 1.22548 -0.00003 0.00000 0.00000 0.00002 1.22550 D5 -0.81046 0.00099 0.00000 0.01525 0.01527 -0.79519 D6 -2.91753 0.00050 0.00000 0.00611 0.00609 -2.91144 D7 -3.03971 -0.00109 0.00000 -0.01853 -0.01854 -3.05825 D8 1.20754 -0.00007 0.00000 -0.00329 -0.00330 1.20425 D9 -0.89953 -0.00056 0.00000 -0.01242 -0.01248 -0.91200 D10 0.24744 -0.00038 0.00000 -0.02154 -0.02154 0.22590 D11 -2.92262 -0.00034 0.00000 -0.01927 -0.01928 -2.94190 D12 -1.88812 -0.00084 0.00000 -0.02675 -0.02675 -1.91487 D13 1.22499 -0.00079 0.00000 -0.02449 -0.02448 1.20051 D14 2.38483 0.00065 0.00000 -0.00610 -0.00610 2.37873 D15 -0.78524 0.00069 0.00000 -0.00383 -0.00383 -0.78907 D16 -1.00899 0.00025 0.00000 0.00284 0.00283 -1.00615 D17 2.11417 0.00022 0.00000 0.00134 0.00133 2.11550 D18 1.12324 0.00047 0.00000 0.00592 0.00593 1.12917 D19 -2.03679 0.00044 0.00000 0.00442 0.00442 -2.03236 D20 -3.11054 -0.00069 0.00000 -0.00887 -0.00887 -3.11941 D21 0.01261 -0.00073 0.00000 -0.01037 -0.01037 0.00224 D22 0.01343 0.00006 0.00000 0.00194 0.00194 0.01537 D23 -3.12946 0.00006 0.00000 0.00208 0.00208 -3.12738 D24 3.13592 0.00003 0.00000 0.00043 0.00043 3.13635 D25 -0.00698 0.00003 0.00000 0.00057 0.00057 -0.00641 D26 3.11426 -0.00004 0.00000 -0.00070 -0.00070 3.11356 D27 -0.02411 -0.00016 0.00000 -0.00396 -0.00396 -0.02807 D28 0.00226 -0.00010 0.00000 -0.00311 -0.00311 -0.00085 D29 -3.13611 -0.00022 0.00000 -0.00637 -0.00637 3.14070 Item Value Threshold Converged? Maximum Force 0.022278 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.087555 0.001800 NO RMS Displacement 0.029750 0.001200 NO Predicted change in Energy=-2.182377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663243 -1.088020 -0.207859 2 6 0 -0.510658 -0.575929 0.658327 3 1 0 -0.113823 -0.188891 1.606666 4 1 0 -1.155902 -1.424825 0.913030 5 6 0 -1.339394 0.482523 -0.029614 6 1 0 -0.800101 1.372574 -0.352341 7 6 0 1.818276 -0.131873 -0.423135 8 1 0 1.068104 -2.003813 0.248339 9 1 0 0.270954 -1.393911 -1.186793 10 6 0 -2.647601 0.381252 -0.275643 11 1 0 -3.223264 -0.492921 0.025364 12 1 0 -3.199035 1.167224 -0.786928 13 6 0 2.062465 1.006827 0.229692 14 1 0 2.942178 1.606465 0.008502 15 1 0 1.407020 1.393316 1.006555 16 1 0 2.525260 -0.451479 -1.190875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546143 0.000000 3 H 2.169048 1.098465 0.000000 4 H 2.163128 1.096284 1.759145 0.000000 5 C 2.551261 1.510094 2.151798 2.135468 0.000000 6 H 2.866491 2.214021 2.597472 3.090825 1.089578 7 C 1.514814 2.605893 2.802919 3.507535 3.240868 8 H 1.100320 2.167818 2.556550 2.392331 3.472056 9 H 1.098077 2.164366 3.066520 2.538924 2.730071 10 C 3.622851 2.520916 3.207520 2.626789 1.334988 11 H 3.938715 2.786712 3.501653 2.435237 2.122141 12 H 4.509838 3.514927 4.133627 3.712542 2.121463 13 C 2.556884 3.051198 2.839372 4.091182 3.451779 14 H 3.535619 4.136084 3.888004 5.176983 4.426800 15 H 2.860950 2.770682 2.275187 3.810412 3.073431 16 H 2.199685 3.556942 3.854861 4.350262 4.142033 6 7 8 9 10 6 H 0.000000 7 C 3.020641 0.000000 8 H 3.905252 2.125510 0.000000 9 H 3.081706 2.137784 1.751294 0.000000 10 C 2.098061 4.497679 4.446297 3.535444 0.000000 11 H 3.081307 5.074311 4.555036 3.806661 1.089115 12 H 2.446613 5.195518 5.416247 4.331297 1.087770 13 C 2.943946 1.335084 3.170655 3.313531 4.778225 14 H 3.766904 2.114541 4.074773 4.191232 5.729530 15 H 2.591990 2.130575 3.497176 3.724253 4.371300 16 H 3.884371 1.091512 2.569898 2.443378 5.318796 11 12 13 14 15 11 H 0.000000 12 H 1.848375 0.000000 13 C 5.498175 5.361215 0.000000 14 H 6.513093 6.208070 1.087375 0.000000 15 H 5.095111 4.948074 1.087428 1.843435 0.000000 16 H 5.875925 5.962460 2.087785 2.418151 3.079355 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 -0.663735 1.090303 -0.197867 2 6 0 0.511242 0.571112 0.662616 3 1 0 0.115545 0.175896 1.608054 4 1 0 1.156574 1.417955 0.923846 5 6 0 1.339457 -0.481229 -0.035254 6 1 0 0.800009 -1.368620 -0.364973 7 6 0 -1.818787 0.135756 -0.420024 8 1 0 -1.068299 2.002071 0.266581 9 1 0 -0.272599 1.404636 -1.174586 10 6 0 2.647368 -0.377551 -0.281855 11 1 0 3.223164 0.494157 0.025970 12 1 0 3.198414 -1.158998 -0.800442 13 6 0 -2.061994 -1.008536 0.223325 14 1 0 -2.941815 -1.606472 -0.002005 15 1 0 -1.405601 -1.401490 0.996134 16 1 0 -2.526694 0.461738 -1.184224 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3248810 1.9180529 1.6993630 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3429662728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609019199 A.U. after 11 cycles Convg = 0.9950D-08 -V/T = 2.0104 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 0.000344958 0.003410939 0.001666368 2 6 -0.000136809 0.000562773 -0.003252439 3 1 0.000195791 0.000130032 0.000668163 4 1 0.000017277 -0.000287429 0.000436389 5 6 -0.000099958 -0.001697722 0.001166416 6 1 -0.000592313 0.000293902 -0.000327964 7 6 -0.001614122 -0.000698007 0.000805690 8 1 -0.000079899 -0.000737417 -0.000181259 9 1 0.000024337 -0.000564266 -0.000501277 10 6 0.001005454 0.000596001 -0.000108891 11 1 0.000463002 0.000054724 0.000021008 12 1 0.000463773 -0.000150749 0.000355959 13 6 0.000068475 -0.000381831 -0.000824784 14 1 -0.000295053 -0.000433345 -0.000078036 15 1 -0.000073647 -0.000408082 -0.000219183 16 1 0.000308732 0.000310476 0.000373840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410939 RMS 0.000907551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002243320 RMS 0.000596815 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-2.18D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5264D-01 Trust test= 9.62D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00557 0.00625 0.01660 0.01696 Eigenvalues --- 0.03191 0.03191 0.03195 0.03196 0.03576 Eigenvalues --- 0.03965 0.05206 0.05353 0.09415 0.09998 Eigenvalues --- 0.12898 0.13249 0.15921 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.21747 0.21995 Eigenvalues --- 0.22000 0.22046 0.27879 0.30326 0.31157 Eigenvalues --- 0.34775 0.35153 0.35332 0.35452 0.36414 Eigenvalues --- 0.36626 0.36664 0.36800 0.36862 0.37896 Eigenvalues --- 0.62797 0.66765 RFO step: Lambda=-1.22134148D-04 EMin= 2.29975815D-03 Quartic linear search produced a step of -0.01117. Iteration 1 RMS(Cart)= 0.02565630 RMS(Int)= 0.00025766 Iteration 2 RMS(Cart)= 0.00035833 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92179 -0.00177 -0.00001 -0.00622 -0.00622 2.91556 R2 2.86258 -0.00224 0.00002 -0.00725 -0.00723 2.85535 R3 2.07930 0.00051 -0.00026 0.00225 0.00199 2.08130 R4 2.07506 0.00060 -0.00026 0.00250 0.00224 2.07730 R5 2.07580 0.00069 -0.00028 0.00280 0.00253 2.07832 R6 2.07168 0.00032 -0.00025 0.00167 0.00142 2.07310 R7 2.85366 -0.00182 0.00001 -0.00580 -0.00579 2.84788 R8 2.05900 0.00004 -0.00031 0.00111 0.00079 2.05980 R9 2.52276 -0.00198 -0.00039 -0.00186 -0.00225 2.52051 R10 2.52294 -0.00163 -0.00039 -0.00132 -0.00171 2.52123 R11 2.06266 -0.00016 -0.00031 0.00056 0.00025 2.06290 R12 2.05813 -0.00028 -0.00030 0.00020 -0.00010 2.05803 R13 2.05559 -0.00051 -0.00030 -0.00042 -0.00072 2.05487 R14 2.05484 -0.00046 -0.00030 -0.00031 -0.00060 2.05424 R15 2.05494 -0.00025 -0.00031 0.00032 0.00001 2.05495 A1 2.03698 -0.00015 -0.00017 0.00085 0.00068 2.03765 A2 1.89943 -0.00013 0.00003 -0.00149 -0.00147 1.89797 A3 1.89701 0.00040 -0.00004 0.00363 0.00358 1.90060 A4 1.87938 0.00028 0.00003 0.00179 0.00182 1.88119 A5 1.89815 -0.00010 0.00000 0.00020 0.00020 1.89835 A6 1.84338 -0.00033 0.00018 -0.00576 -0.00557 1.83780 A7 1.90294 -0.00025 0.00009 -0.00275 -0.00266 1.90028 A8 1.89712 -0.00021 0.00000 0.00046 0.00043 1.89756 A9 1.97534 0.00075 -0.00024 0.00501 0.00477 1.98011 A10 1.85968 -0.00006 0.00010 -0.00371 -0.00361 1.85607 A11 1.92261 -0.00030 0.00002 -0.00249 -0.00246 1.92015 A12 1.90242 0.00002 0.00004 0.00300 0.00303 1.90546 A13 2.02180 0.00078 0.00001 0.00476 0.00477 2.02656 A14 2.17557 -0.00004 -0.00007 0.00004 -0.00003 2.17554 A15 2.08565 -0.00074 0.00005 -0.00474 -0.00469 2.08096 A16 2.22474 -0.00024 -0.00005 -0.00095 -0.00099 2.22375 A17 1.99217 0.00063 0.00000 0.00369 0.00370 1.99587 A18 2.06599 -0.00039 0.00004 -0.00273 -0.00268 2.06331 A19 2.12693 -0.00031 0.00002 -0.00201 -0.00199 2.12494 A20 2.12772 -0.00013 -0.00003 -0.00070 -0.00073 2.12699 A21 2.02853 0.00044 0.00001 0.00272 0.00272 2.03125 A22 2.11629 -0.00007 -0.00002 -0.00034 -0.00036 2.11593 A23 2.14387 -0.00037 0.00002 -0.00236 -0.00234 2.14154 A24 2.02302 0.00044 0.00000 0.00269 0.00270 2.02572 D1 -0.90483 -0.00015 0.00006 -0.01381 -0.01375 -0.91858 D2 -2.92552 0.00017 -0.00011 -0.00816 -0.00827 -2.93379 D3 1.24141 -0.00019 -0.00001 -0.01558 -0.01559 1.22582 D4 1.22550 0.00001 0.00000 -0.01203 -0.01203 1.21347 D5 -0.79519 0.00033 -0.00017 -0.00638 -0.00655 -0.80174 D6 -2.91144 -0.00004 -0.00007 -0.01380 -0.01387 -2.92531 D7 -3.05825 -0.00023 0.00021 -0.01770 -0.01749 -3.07574 D8 1.20425 0.00009 0.00004 -0.01205 -0.01201 1.19223 D9 -0.91200 -0.00028 0.00014 -0.01947 -0.01933 -0.93134 D10 0.22590 -0.00032 0.00024 -0.03357 -0.03333 0.19257 D11 -2.94190 -0.00031 0.00022 -0.03268 -0.03246 -2.97436 D12 -1.91487 -0.00026 0.00030 -0.03363 -0.03333 -1.94821 D13 1.20051 -0.00025 0.00027 -0.03274 -0.03246 1.16805 D14 2.37873 0.00003 0.00007 -0.02792 -0.02785 2.35088 D15 -0.78907 0.00004 0.00004 -0.02703 -0.02698 -0.81605 D16 -1.00615 0.00007 -0.00003 0.00259 0.00256 -1.00359 D17 2.11550 0.00011 -0.00001 0.00557 0.00556 2.12106 D18 1.12917 0.00006 -0.00007 0.00073 0.00066 1.12982 D19 -2.03236 0.00011 -0.00005 0.00370 0.00366 -2.02871 D20 -3.11941 -0.00017 0.00010 -0.00342 -0.00333 -3.12274 D21 0.00224 -0.00012 0.00012 -0.00044 -0.00033 0.00191 D22 0.01537 -0.00009 -0.00002 -0.00318 -0.00320 0.01217 D23 -3.12738 -0.00017 -0.00002 -0.00564 -0.00566 -3.13304 D24 3.13635 -0.00002 0.00000 0.00000 -0.00001 3.13634 D25 -0.00641 -0.00010 -0.00001 -0.00246 -0.00247 -0.00887 D26 3.11356 0.00000 0.00001 0.00001 0.00002 3.11358 D27 -0.02807 0.00003 0.00004 0.00089 0.00093 -0.02714 D28 -0.00085 -0.00003 0.00003 -0.00100 -0.00097 -0.00182 D29 3.14070 0.00001 0.00007 -0.00013 -0.00005 3.14064 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.090785 0.001800 NO RMS Displacement 0.025643 0.001200 NO Predicted change in Energy=-6.244222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666580 -1.094435 -0.207412 2 6 0 -0.508927 -0.587276 0.653611 3 1 0 -0.114359 -0.213322 1.609664 4 1 0 -1.158124 -1.436950 0.898732 5 6 0 -1.328017 0.483182 -0.020448 6 1 0 -0.787058 1.377144 -0.330756 7 6 0 1.817395 -0.138235 -0.418088 8 1 0 1.070483 -2.011371 0.249882 9 1 0 0.280913 -1.405343 -1.188721 10 6 0 -2.635437 0.393958 -0.268856 11 1 0 -3.214936 -0.482128 0.018736 12 1 0 -3.181138 1.192357 -0.766031 13 6 0 2.037183 1.016952 0.212202 14 1 0 2.917645 1.617397 -0.002138 15 1 0 1.358979 1.414594 0.963486 16 1 0 2.546539 -0.468005 -1.160572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542850 0.000000 3 H 2.165177 1.099801 0.000000 4 H 2.161115 1.097036 1.758447 0.000000 5 C 2.549951 1.507032 2.148337 2.135571 0.000000 6 H 2.870015 2.214787 2.597564 3.093292 1.089998 7 C 1.510986 2.600375 2.801623 3.503483 3.230773 8 H 1.101375 2.164620 2.546731 2.391162 3.471120 9 H 1.099260 2.165010 3.067265 2.535604 2.742270 10 C 3.622486 2.517104 3.202103 2.626393 1.333796 11 H 3.936018 2.781476 3.495267 2.432397 2.119863 12 H 4.510699 3.510440 4.126135 3.711775 2.119641 13 C 2.551977 3.041556 2.845278 4.086924 3.415203 14 H 3.530363 4.126983 3.891334 5.172282 4.394591 15 H 2.854057 2.755463 2.288750 3.804117 3.009253 16 H 2.198903 3.555469 3.849604 4.347887 4.149317 6 7 8 9 10 6 H 0.000000 7 C 3.014495 0.000000 8 H 3.907638 2.124312 0.000000 9 H 3.101436 2.135466 1.749362 0.000000 10 C 2.094514 4.487005 4.448431 3.548061 0.000000 11 H 3.077926 5.062948 4.555967 3.811987 1.089062 12 H 2.440333 5.184291 5.419615 4.348851 1.087388 13 C 2.898427 1.334178 3.179099 3.303723 4.738451 14 H 3.727001 2.113246 4.079642 4.182977 5.692509 15 H 2.506380 2.128420 3.511367 3.707596 4.302989 16 H 3.899493 1.091642 2.559317 2.452032 5.328322 11 12 13 14 15 11 H 0.000000 12 H 1.849567 0.000000 13 C 5.465293 5.312116 0.000000 14 H 6.482052 6.161116 1.087055 0.000000 15 H 5.040913 4.863463 1.087431 1.844722 0.000000 16 H 5.880950 5.976516 2.085438 2.414248 3.076703 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 -0.672283 1.092650 -0.200821 2 6 0 0.510005 0.588381 0.652580 3 1 0 0.122165 0.210041 1.609660 4 1 0 1.156701 1.440269 0.896629 5 6 0 1.330278 -0.476551 -0.028755 6 1 0 0.791671 -1.372064 -0.338683 7 6 0 -1.819927 0.131903 -0.408076 8 1 0 -1.077840 2.006513 0.261136 9 1 0 -0.293196 1.407974 -1.183285 10 6 0 2.635956 -0.380807 -0.283806 11 1 0 3.213062 0.497065 0.003154 12 1 0 3.182570 -1.175390 -0.786064 13 6 0 -2.031236 -1.025983 0.220159 14 1 0 -2.910137 -1.629763 0.008802 15 1 0 -1.347306 -1.422656 0.966750 16 1 0 -2.554447 0.460453 -1.145788 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2727986 1.9416330 1.7092917 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7362183836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609082425 A.U. after 11 cycles Convg = 0.4139D-08 -V/T = 2.0103 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 0.000235275 0.000749161 0.000540569 2 6 0.000114333 0.000122509 -0.000782435 3 1 0.000060079 -0.000047684 0.000124244 4 1 0.000047407 0.000148146 0.000041338 5 6 -0.000086022 -0.000222650 0.000307157 6 1 -0.000455969 -0.000215289 -0.000101443 7 6 -0.000205735 -0.000402289 0.000175470 8 1 -0.000056781 -0.000138474 -0.000267510 9 1 -0.000061536 -0.000110437 -0.000075654 10 6 -0.000169703 0.000184708 -0.000042381 11 1 0.000170100 0.000135105 -0.000078334 12 1 0.000187705 -0.000164126 0.000154948 13 6 0.000162598 0.000316822 -0.000095044 14 1 -0.000224636 -0.000183627 -0.000014915 15 1 0.000274005 -0.000219145 -0.000166225 16 1 0.000008879 0.000047269 0.000280217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782435 RMS 0.000250784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000904811 RMS 0.000234932 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.32D-05 DEPred=-6.24D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 8.95D-02 DXNew= 5.9306D-01 2.6836D-01 Trust test= 1.01D+00 RLast= 8.95D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00545 0.00632 0.01660 0.01692 Eigenvalues --- 0.03139 0.03191 0.03195 0.03211 0.03521 Eigenvalues --- 0.04155 0.04678 0.05320 0.09465 0.09988 Eigenvalues --- 0.12893 0.13463 0.14294 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20343 0.21991 Eigenvalues --- 0.22004 0.22605 0.28436 0.30786 0.31771 Eigenvalues --- 0.34796 0.35138 0.35334 0.35510 0.36414 Eigenvalues --- 0.36656 0.36763 0.36800 0.36898 0.38085 Eigenvalues --- 0.62796 0.66042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18549258D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05625 -0.05625 Iteration 1 RMS(Cart)= 0.03241399 RMS(Int)= 0.00027760 Iteration 2 RMS(Cart)= 0.00039680 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91556 -0.00015 -0.00035 -0.00434 -0.00469 2.91088 R2 2.85535 -0.00029 -0.00041 -0.00545 -0.00586 2.84949 R3 2.08130 -0.00002 0.00011 0.00160 0.00171 2.08300 R4 2.07730 0.00012 0.00013 0.00216 0.00229 2.07959 R5 2.07832 0.00011 0.00014 0.00233 0.00247 2.08080 R6 2.07310 -0.00013 0.00008 0.00089 0.00097 2.07407 R7 2.84788 -0.00011 -0.00033 -0.00393 -0.00426 2.84362 R8 2.05980 -0.00037 0.00004 -0.00007 -0.00003 2.05977 R9 2.52051 -0.00020 -0.00013 -0.00105 -0.00118 2.51933 R10 2.52123 -0.00016 -0.00010 -0.00066 -0.00076 2.52047 R11 2.06290 -0.00020 0.00001 0.00008 0.00009 2.06300 R12 2.05803 -0.00022 -0.00001 -0.00019 -0.00020 2.05783 R13 2.05487 -0.00028 -0.00004 -0.00075 -0.00080 2.05407 R14 2.05424 -0.00028 -0.00003 -0.00069 -0.00072 2.05351 R15 2.05495 -0.00036 0.00000 -0.00051 -0.00051 2.05444 A1 2.03765 0.00074 0.00004 0.00498 0.00501 2.04266 A2 1.89797 -0.00010 -0.00008 -0.00155 -0.00163 1.89634 A3 1.90060 -0.00025 0.00020 0.00171 0.00190 1.90250 A4 1.88119 -0.00033 0.00010 -0.00106 -0.00096 1.88024 A5 1.89835 -0.00010 0.00001 0.00120 0.00119 1.89955 A6 1.83780 -0.00002 -0.00031 -0.00657 -0.00688 1.83092 A7 1.90028 -0.00033 -0.00015 -0.00216 -0.00233 1.89796 A8 1.89756 -0.00017 0.00002 -0.00131 -0.00129 1.89626 A9 1.98011 0.00090 0.00027 0.00822 0.00849 1.98860 A10 1.85607 0.00008 -0.00020 -0.00399 -0.00420 1.85188 A11 1.92015 -0.00007 -0.00014 0.00053 0.00039 1.92054 A12 1.90546 -0.00046 0.00017 -0.00210 -0.00193 1.90353 A13 2.02656 0.00035 0.00027 0.00519 0.00546 2.03202 A14 2.17554 0.00001 0.00000 0.00012 0.00012 2.17565 A15 2.08096 -0.00035 -0.00026 -0.00529 -0.00555 2.07541 A16 2.22375 0.00047 -0.00006 0.00169 0.00163 2.22538 A17 1.99587 -0.00013 0.00021 0.00177 0.00198 1.99784 A18 2.06331 -0.00033 -0.00015 -0.00352 -0.00367 2.05964 A19 2.12494 -0.00003 -0.00011 -0.00144 -0.00155 2.12339 A20 2.12699 -0.00005 -0.00004 -0.00072 -0.00076 2.12623 A21 2.03125 0.00008 0.00015 0.00216 0.00231 2.03356 A22 2.11593 -0.00006 -0.00002 -0.00056 -0.00058 2.11535 A23 2.14154 0.00000 -0.00013 -0.00149 -0.00162 2.13991 A24 2.02572 0.00006 0.00015 0.00205 0.00220 2.02792 D1 -0.91858 0.00002 -0.00077 0.04163 0.04086 -0.87772 D2 -2.93379 0.00020 -0.00046 0.04823 0.04777 -2.88602 D3 1.22582 0.00031 -0.00088 0.04638 0.04550 1.27132 D4 1.21347 0.00003 -0.00068 0.04255 0.04187 1.25534 D5 -0.80174 0.00021 -0.00037 0.04915 0.04878 -0.75296 D6 -2.92531 0.00032 -0.00078 0.04729 0.04651 -2.87880 D7 -3.07574 -0.00018 -0.00098 0.03487 0.03389 -3.04185 D8 1.19223 0.00000 -0.00068 0.04147 0.04079 1.23303 D9 -0.93134 0.00010 -0.00109 0.03962 0.03853 -0.89281 D10 0.19257 0.00000 -0.00187 -0.02452 -0.02639 0.16617 D11 -2.97436 -0.00005 -0.00183 -0.02720 -0.02903 -3.00339 D12 -1.94821 -0.00012 -0.00187 -0.02512 -0.02700 -1.97520 D13 1.16805 -0.00017 -0.00183 -0.02781 -0.02964 1.13841 D14 2.35088 0.00013 -0.00157 -0.01751 -0.01907 2.33181 D15 -0.81605 0.00008 -0.00152 -0.02019 -0.02171 -0.83776 D16 -1.00359 0.00000 0.00014 0.00419 0.00432 -0.99927 D17 2.12106 -0.00001 0.00031 0.00545 0.00576 2.12683 D18 1.12982 0.00015 0.00004 0.00757 0.00761 1.13743 D19 -2.02871 0.00014 0.00021 0.00883 0.00905 -2.01966 D20 -3.12274 -0.00006 -0.00019 0.00185 0.00166 -3.12109 D21 0.00191 -0.00007 -0.00002 0.00311 0.00310 0.00501 D22 0.01217 -0.00005 -0.00018 -0.00324 -0.00341 0.00876 D23 -3.13304 -0.00002 -0.00032 -0.00396 -0.00428 -3.13732 D24 3.13634 -0.00005 0.00000 -0.00184 -0.00184 3.13450 D25 -0.00887 -0.00003 -0.00014 -0.00256 -0.00270 -0.01158 D26 3.11358 0.00000 0.00000 -0.00084 -0.00084 3.11274 D27 -0.02714 0.00009 0.00005 0.00255 0.00260 -0.02454 D28 -0.00182 0.00005 -0.00005 0.00186 0.00181 -0.00001 D29 3.14064 0.00014 0.00000 0.00525 0.00525 -3.13729 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.074910 0.001800 NO RMS Displacement 0.032380 0.001200 NO Predicted change in Energy=-4.060940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664379 -1.078363 -0.219682 2 6 0 -0.507686 -0.568872 0.640214 3 1 0 -0.107452 -0.181330 1.589987 4 1 0 -1.145963 -1.421809 0.904247 5 6 0 -1.346868 0.483113 -0.033184 6 1 0 -0.825057 1.380517 -0.365519 7 6 0 1.833784 -0.144945 -0.406608 8 1 0 1.047532 -2.011776 0.224109 9 1 0 0.282050 -1.371476 -1.209099 10 6 0 -2.656783 0.378650 -0.258030 11 1 0 -3.221090 -0.500638 0.048949 12 1 0 -3.218043 1.167017 -0.752967 13 6 0 2.061067 1.008337 0.223662 14 1 0 2.957286 1.590429 0.026636 15 1 0 1.374297 1.419043 0.959590 16 1 0 2.576270 -0.489374 -1.129017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540369 0.000000 3 H 2.162243 1.101111 0.000000 4 H 2.158359 1.097549 1.757138 0.000000 5 C 2.553058 1.504780 2.147632 2.132573 0.000000 6 H 2.878503 2.216380 2.603522 3.093270 1.089985 7 C 1.507886 2.599622 2.784980 3.496801 3.263503 8 H 1.102278 2.161902 2.559324 2.371090 3.467538 9 H 1.100471 2.165136 3.066438 2.551076 2.734163 10 C 3.626910 2.514609 3.198099 2.622045 1.333171 11 H 3.937359 2.777915 3.488767 2.426158 2.118305 12 H 4.516561 3.507178 4.121074 3.707006 2.118279 13 C 2.549825 3.042958 2.825708 4.080913 3.457723 14 H 3.527116 4.128569 3.869860 5.165311 4.444712 15 H 2.851614 2.756024 2.270281 3.798055 3.044061 16 H 2.197527 3.556302 3.832785 4.342651 4.187791 6 7 8 9 10 6 H 0.000000 7 C 3.065642 0.000000 8 H 3.919427 2.121569 0.000000 9 H 3.083955 2.134537 1.746434 0.000000 10 C 2.090577 4.523431 4.434923 3.550241 0.000000 11 H 3.074329 5.087809 4.531595 3.822699 1.088956 12 H 2.433532 5.230886 5.408746 4.347718 1.086967 13 C 2.969068 1.333776 3.185645 3.298669 4.783998 14 H 3.808408 2.112221 4.081916 4.178134 5.750410 15 H 2.567987 2.126895 3.523951 3.699083 4.337583 16 H 3.955812 1.091692 2.546704 2.459261 5.375587 11 12 13 14 15 11 H 0.000000 12 H 1.850446 0.000000 13 C 5.496245 5.371032 0.000000 14 H 6.522682 6.238729 1.086673 0.000000 15 H 5.062807 4.907744 1.087162 1.845435 0.000000 16 H 5.915836 6.038138 2.082862 2.409624 3.073935 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 -0.668481 1.081428 -0.194901 2 6 0 0.507941 0.558358 0.650775 3 1 0 0.111955 0.150048 1.593603 4 1 0 1.144203 1.407849 0.930327 5 6 0 1.348509 -0.476736 -0.046641 6 1 0 0.828647 -1.368888 -0.395747 7 6 0 -1.835358 0.148093 -0.397397 8 1 0 -1.053346 2.004232 0.269134 9 1 0 -0.290211 1.396083 -1.179248 10 6 0 2.657363 -0.363249 -0.273282 11 1 0 3.219701 0.511455 0.049972 12 1 0 3.219692 -1.139386 -0.786015 13 6 0 -2.056847 -1.018647 0.209742 14 1 0 -2.951739 -1.599599 0.003531 15 1 0 -1.366429 -1.442049 0.934983 16 1 0 -2.581230 0.504767 -1.110314 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4420314 1.9113324 1.6906192 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5330176078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609085114 A.U. after 11 cycles Convg = 0.7955D-08 -V/T = 2.0103 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 0.000059419 -0.001774974 -0.000688348 2 6 -0.000039839 -0.000556339 0.001687672 3 1 -0.000300445 -0.000180437 -0.000492209 4 1 0.000044169 0.000383962 -0.000196661 5 6 0.000245065 0.000907586 -0.000501136 6 1 0.000348453 -0.000165423 0.000184247 7 6 0.000949821 0.000373068 -0.000281351 8 1 -0.000039203 0.000448933 -0.000177428 9 1 0.000029477 0.000298716 0.000349634 10 6 -0.000660677 -0.000225920 0.000069823 11 1 -0.000082899 0.000194696 -0.000076692 12 1 -0.000048811 -0.000122174 -0.000030977 13 6 -0.000214662 0.000385715 0.000262083 14 1 -0.000125931 0.000051287 0.000015897 15 1 0.000140726 0.000137802 -0.000138576 16 1 -0.000304664 -0.000156499 0.000014023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774974 RMS 0.000484005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000858360 RMS 0.000298724 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= -2.69D-06 DEPred=-4.06D-05 R= 6.62D-02 Trust test= 6.62D-02 RLast= 1.46D-01 DXMaxT set to 1.76D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00304 0.00496 0.00634 0.01683 0.01689 Eigenvalues --- 0.03171 0.03194 0.03208 0.03212 0.03609 Eigenvalues --- 0.04080 0.05006 0.05315 0.09548 0.10044 Eigenvalues --- 0.13004 0.13470 0.15753 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16108 0.21318 0.21997 Eigenvalues --- 0.22156 0.23548 0.28552 0.30915 0.32199 Eigenvalues --- 0.34948 0.35139 0.35368 0.35576 0.36411 Eigenvalues --- 0.36657 0.36747 0.36801 0.36901 0.37435 Eigenvalues --- 0.62803 0.67624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.36813476D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50021 0.56959 -0.06980 Iteration 1 RMS(Cart)= 0.01765359 RMS(Int)= 0.00006952 Iteration 2 RMS(Cart)= 0.00011809 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91088 0.00080 0.00191 0.00079 0.00270 2.91358 R2 2.84949 0.00086 0.00242 0.00046 0.00288 2.85237 R3 2.08300 -0.00047 -0.00071 -0.00049 -0.00121 2.08180 R4 2.07959 -0.00040 -0.00099 -0.00016 -0.00114 2.07844 R5 2.08080 -0.00060 -0.00106 -0.00042 -0.00148 2.07932 R6 2.07407 -0.00037 -0.00039 -0.00057 -0.00096 2.07311 R7 2.84362 0.00067 0.00172 0.00057 0.00230 2.84592 R8 2.05977 -0.00003 0.00007 -0.00051 -0.00044 2.05933 R9 2.51933 0.00080 0.00043 0.00047 0.00090 2.52023 R10 2.52047 0.00055 0.00026 0.00033 0.00059 2.52107 R11 2.06300 -0.00017 -0.00003 -0.00044 -0.00047 2.06253 R12 2.05783 -0.00013 0.00009 -0.00043 -0.00034 2.05749 R13 2.05407 -0.00005 0.00035 -0.00045 -0.00011 2.05396 R14 2.05351 -0.00008 0.00032 -0.00048 -0.00017 2.05335 R15 2.05444 -0.00012 0.00025 -0.00064 -0.00038 2.05406 A1 2.04266 -0.00048 -0.00246 0.00124 -0.00122 2.04145 A2 1.89634 0.00018 0.00071 0.00076 0.00147 1.89781 A3 1.90250 0.00009 -0.00070 -0.00079 -0.00148 1.90101 A4 1.88024 0.00023 0.00060 0.00012 0.00072 1.88096 A5 1.89955 0.00001 -0.00058 -0.00057 -0.00115 1.89840 A6 1.83092 0.00002 0.00305 -0.00098 0.00207 1.83299 A7 1.89796 0.00027 0.00098 -0.00006 0.00092 1.89887 A8 1.89626 0.00030 0.00068 0.00041 0.00108 1.89734 A9 1.98860 -0.00070 -0.00391 0.00135 -0.00255 1.98605 A10 1.85188 -0.00007 0.00185 -0.00056 0.00129 1.85317 A11 1.92054 0.00004 -0.00037 0.00016 -0.00020 1.92034 A12 1.90353 0.00021 0.00118 -0.00143 -0.00025 1.90328 A13 2.03202 -0.00052 -0.00239 0.00002 -0.00237 2.02965 A14 2.17565 0.00016 -0.00006 0.00038 0.00032 2.17597 A15 2.07541 0.00036 0.00245 -0.00040 0.00205 2.07746 A16 2.22538 -0.00002 -0.00089 0.00122 0.00034 2.22572 A17 1.99784 -0.00028 -0.00073 -0.00095 -0.00168 1.99616 A18 2.05964 0.00030 0.00165 -0.00021 0.00143 2.06108 A19 2.12339 0.00017 0.00064 0.00030 0.00094 2.12432 A20 2.12623 0.00003 0.00033 -0.00012 0.00021 2.12644 A21 2.03356 -0.00019 -0.00097 -0.00018 -0.00115 2.03241 A22 2.11535 0.00001 0.00027 -0.00019 0.00008 2.11543 A23 2.13991 0.00017 0.00065 0.00040 0.00105 2.14096 A24 2.02792 -0.00018 -0.00091 -0.00021 -0.00112 2.02680 D1 -0.87772 -0.00011 -0.02138 -0.00012 -0.02150 -0.89922 D2 -2.88602 -0.00033 -0.02445 0.00036 -0.02409 -2.91012 D3 1.27132 -0.00034 -0.02383 0.00098 -0.02285 1.24848 D4 1.25534 -0.00001 -0.02177 0.00155 -0.02022 1.23512 D5 -0.75296 -0.00023 -0.02484 0.00203 -0.02281 -0.77577 D6 -2.87880 -0.00024 -0.02421 0.00265 -0.02156 -2.90037 D7 -3.04185 0.00016 -0.01816 0.00038 -0.01778 -3.05963 D8 1.23303 -0.00005 -0.02123 0.00086 -0.02037 1.21266 D9 -0.89281 -0.00007 -0.02060 0.00148 -0.01912 -0.91193 D10 0.16617 -0.00008 0.01086 -0.01296 -0.00210 0.16408 D11 -3.00339 0.00008 0.01224 -0.01028 0.00197 -3.00143 D12 -1.97520 -0.00016 0.01117 -0.01494 -0.00377 -1.97898 D13 1.13841 0.00000 0.01255 -0.01225 0.00029 1.13871 D14 2.33181 -0.00031 0.00759 -0.01358 -0.00599 2.32582 D15 -0.83776 -0.00015 0.00897 -0.01089 -0.00192 -0.83968 D16 -0.99927 0.00007 -0.00198 0.00303 0.00105 -0.99822 D17 2.12683 0.00007 -0.00249 0.00281 0.00032 2.12714 D18 1.13743 -0.00005 -0.00376 0.00403 0.00028 1.13770 D19 -2.01966 -0.00005 -0.00427 0.00381 -0.00046 -2.02012 D20 -3.12109 0.00000 -0.00106 0.00263 0.00157 -3.11952 D21 0.00501 0.00001 -0.00157 0.00241 0.00084 0.00585 D22 0.00876 0.00002 0.00148 -0.00057 0.00092 0.00968 D23 -3.13732 0.00007 0.00174 0.00047 0.00221 -3.13511 D24 3.13450 0.00002 0.00092 -0.00079 0.00013 3.13463 D25 -0.01158 0.00006 0.00118 0.00024 0.00142 -0.01016 D26 3.11274 0.00014 0.00042 0.00279 0.00321 3.11595 D27 -0.02454 -0.00001 -0.00124 0.00222 0.00099 -0.02356 D28 -0.00001 -0.00001 -0.00097 0.00003 -0.00094 -0.00095 D29 -3.13729 -0.00016 -0.00263 -0.00054 -0.00317 -3.14046 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.044320 0.001800 NO RMS Displacement 0.017677 0.001200 NO Predicted change in Energy=-2.466398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667030 -1.087466 -0.213919 2 6 0 -0.508514 -0.581168 0.645676 3 1 0 -0.112900 -0.204783 1.600948 4 1 0 -1.153552 -1.432457 0.896140 5 6 0 -1.337108 0.482934 -0.024506 6 1 0 -0.805292 1.378718 -0.344354 7 6 0 1.829056 -0.143925 -0.408212 8 1 0 1.058336 -2.015248 0.232970 9 1 0 0.284489 -1.385765 -1.201028 10 6 0 -2.646414 0.388850 -0.260049 11 1 0 -3.219406 -0.488735 0.034841 12 1 0 -3.198804 1.184320 -0.753475 13 6 0 2.046298 1.016421 0.213238 14 1 0 2.935735 1.606342 0.009372 15 1 0 1.357327 1.427075 0.946837 16 1 0 2.571440 -0.486593 -1.131191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541800 0.000000 3 H 2.163599 1.100327 0.000000 4 H 2.160039 1.097041 1.756956 0.000000 5 C 2.553155 1.505996 2.147962 2.133073 0.000000 6 H 2.875206 2.215714 2.602130 3.092380 1.089753 7 C 1.509411 2.601172 2.794927 3.501085 3.250350 8 H 1.101640 2.163777 2.553613 2.381572 3.470642 9 H 1.099865 2.164844 3.066546 2.543277 2.739675 10 C 3.627748 2.516325 3.199126 2.623465 1.333648 11 H 3.940146 2.780395 3.490516 2.429033 2.119129 12 H 4.516282 3.508879 4.122586 3.708343 2.118785 13 C 2.551701 3.044069 2.842395 4.086856 3.433448 14 H 3.528949 4.129520 3.886832 5.171356 4.418188 15 H 2.854256 2.757734 2.291809 3.805785 3.015773 16 H 2.197546 3.557010 3.840531 4.345146 4.176300 6 7 8 9 10 6 H 0.000000 7 C 3.043404 0.000000 8 H 3.914769 2.122963 0.000000 9 H 3.092553 2.134575 1.746836 0.000000 10 C 2.092051 4.509505 4.443865 3.553154 0.000000 11 H 3.075568 5.079582 4.546270 3.822214 1.088777 12 H 2.435995 5.211795 5.416045 4.351893 1.086911 13 C 2.928094 1.334090 3.188648 3.297668 4.758087 14 H 3.764601 2.112475 4.085406 4.176947 5.719726 15 H 2.519212 2.127610 3.528255 3.698158 4.308645 16 H 3.937107 1.091446 2.546999 2.458360 5.362023 11 12 13 14 15 11 H 0.000000 12 H 1.849589 0.000000 13 C 5.479503 5.336086 0.000000 14 H 6.501982 6.196177 1.086586 0.000000 15 H 5.044655 4.869119 1.086961 1.844546 0.000000 16 H 5.907075 6.019163 2.083822 2.411218 3.074799 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 -0.672769 1.087320 -0.199011 2 6 0 0.509649 0.577516 0.649006 3 1 0 0.120852 0.189239 1.602315 4 1 0 1.152053 1.429136 0.905052 5 6 0 1.339602 -0.475570 -0.036714 6 1 0 0.810256 -1.370421 -0.363204 7 6 0 -1.831422 0.140437 -0.397149 8 1 0 -1.065997 2.008498 0.259696 9 1 0 -0.296852 1.397791 -1.184911 10 6 0 2.647191 -0.372871 -0.278123 11 1 0 3.217665 0.504238 0.023002 12 1 0 3.200639 -1.160499 -0.782814 13 6 0 -2.039987 -1.027395 0.213149 14 1 0 -2.927749 -1.619302 0.007740 15 1 0 -1.345241 -1.442517 0.938743 16 1 0 -2.579209 0.487215 -1.112562 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3486125 1.9271795 1.6980548 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6076509127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609108697 A.U. after 10 cycles Convg = 0.5085D-08 -V/T = 2.0103 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 -0.000002269 -0.000429180 -0.000157747 2 6 0.000085664 -0.000161279 0.000479917 3 1 -0.000020909 0.000016426 -0.000120978 4 1 0.000024140 0.000051101 -0.000082457 5 6 -0.000021307 0.000267832 -0.000211773 6 1 0.000024378 -0.000063230 0.000014746 7 6 0.000173155 0.000175779 0.000015182 8 1 -0.000024887 0.000140508 -0.000040312 9 1 -0.000019240 0.000122062 0.000034828 10 6 -0.000061944 -0.000090123 0.000055700 11 1 -0.000031267 0.000038964 -0.000014091 12 1 -0.000019582 0.000000262 0.000001954 13 6 -0.000110705 0.000033969 -0.000016366 14 1 0.000000551 0.000016601 -0.000010964 15 1 0.000056498 -0.000003320 0.000018658 16 1 -0.000052275 -0.000116372 0.000033704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479917 RMS 0.000126877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237111 RMS 0.000058223 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= -2.36D-05 DEPred=-2.47D-05 R= 9.56D-01 SS= 1.41D+00 RLast= 6.50D-02 DXNew= 2.9653D-01 1.9495D-01 Trust test= 9.56D-01 RLast= 6.50D-02 DXMaxT set to 1.95D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00294 0.00566 0.00678 0.01686 0.01725 Eigenvalues --- 0.03171 0.03193 0.03202 0.03235 0.03606 Eigenvalues --- 0.04269 0.04960 0.05316 0.09551 0.10038 Eigenvalues --- 0.12989 0.13496 0.15493 0.15984 0.16000 Eigenvalues --- 0.16000 0.16010 0.16050 0.21309 0.21961 Eigenvalues --- 0.22149 0.23142 0.28553 0.30994 0.31971 Eigenvalues --- 0.34797 0.35163 0.35332 0.35479 0.36409 Eigenvalues --- 0.36655 0.36780 0.36801 0.36916 0.37194 Eigenvalues --- 0.62794 0.67379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.79481330D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12576 -0.08084 -0.08930 0.04437 Iteration 1 RMS(Cart)= 0.00262032 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91358 0.00009 0.00041 -0.00013 0.00027 2.91385 R2 2.85237 0.00012 0.00042 -0.00010 0.00032 2.85269 R3 2.08180 -0.00014 -0.00016 -0.00031 -0.00047 2.08133 R4 2.07844 -0.00006 -0.00014 -0.00004 -0.00018 2.07827 R5 2.07932 -0.00011 -0.00019 -0.00017 -0.00035 2.07896 R6 2.07311 -0.00007 -0.00014 -0.00010 -0.00024 2.07287 R7 2.84592 0.00024 0.00035 0.00042 0.00078 2.84670 R8 2.05933 -0.00005 -0.00009 -0.00005 -0.00014 2.05919 R9 2.52023 0.00011 0.00016 -0.00001 0.00015 2.52038 R10 2.52107 0.00004 0.00012 -0.00008 0.00003 2.52110 R11 2.06253 -0.00002 -0.00007 -0.00004 -0.00010 2.06243 R12 2.05749 -0.00002 -0.00005 -0.00004 -0.00009 2.05740 R13 2.05396 0.00001 -0.00002 0.00000 -0.00001 2.05395 R14 2.05335 0.00001 -0.00003 0.00002 -0.00001 2.05334 R15 2.05406 -0.00002 -0.00007 -0.00001 -0.00008 2.05397 A1 2.04145 -0.00009 0.00004 -0.00083 -0.00079 2.04066 A2 1.89781 0.00004 0.00018 0.00020 0.00038 1.89819 A3 1.90101 0.00000 -0.00026 0.00008 -0.00018 1.90084 A4 1.88096 0.00001 -0.00003 0.00015 0.00011 1.88107 A5 1.89840 0.00002 -0.00010 -0.00016 -0.00026 1.89814 A6 1.83299 0.00003 0.00020 0.00072 0.00092 1.83391 A7 1.89887 0.00003 0.00013 0.00003 0.00015 1.89903 A8 1.89734 0.00003 0.00006 0.00003 0.00009 1.89743 A9 1.98605 -0.00012 -0.00015 -0.00066 -0.00082 1.98523 A10 1.85317 0.00002 0.00013 0.00072 0.00085 1.85401 A11 1.92034 0.00003 0.00010 -0.00009 0.00001 1.92035 A12 1.90328 0.00001 -0.00025 0.00008 -0.00017 1.90311 A13 2.02965 -0.00003 -0.00026 0.00003 -0.00023 2.02942 A14 2.17597 -0.00004 0.00005 -0.00022 -0.00018 2.17579 A15 2.07746 0.00007 0.00022 0.00020 0.00041 2.07787 A16 2.22572 0.00001 0.00016 -0.00012 0.00004 2.22576 A17 1.99616 -0.00012 -0.00029 -0.00053 -0.00081 1.99535 A18 2.06108 0.00011 0.00013 0.00064 0.00078 2.06185 A19 2.12432 0.00005 0.00014 0.00023 0.00036 2.12469 A20 2.12644 -0.00001 0.00003 -0.00011 -0.00008 2.12636 A21 2.03241 -0.00004 -0.00016 -0.00012 -0.00028 2.03213 A22 2.11543 0.00000 0.00000 -0.00003 -0.00003 2.11539 A23 2.14096 0.00003 0.00016 0.00005 0.00022 2.14118 A24 2.02680 -0.00003 -0.00016 -0.00002 -0.00018 2.02661 D1 -0.89922 0.00003 -0.00026 0.00337 0.00311 -0.89611 D2 -2.91012 -0.00003 -0.00052 0.00249 0.00198 -2.90814 D3 1.24848 0.00001 -0.00014 0.00281 0.00267 1.25115 D4 1.23512 0.00001 -0.00013 0.00313 0.00300 1.23812 D5 -0.77577 -0.00005 -0.00039 0.00225 0.00187 -0.77390 D6 -2.90037 -0.00001 -0.00001 0.00257 0.00256 -2.89780 D7 -3.05963 0.00007 0.00006 0.00414 0.00420 -3.05543 D8 1.21266 0.00001 -0.00020 0.00326 0.00307 1.21572 D9 -0.91193 0.00005 0.00018 0.00358 0.00376 -0.90817 D10 0.16408 0.00000 0.00003 -0.00499 -0.00496 0.15912 D11 -3.00143 0.00000 0.00038 -0.00502 -0.00463 -3.00606 D12 -1.97898 0.00000 -0.00021 -0.00479 -0.00500 -1.98397 D13 1.13871 0.00000 0.00015 -0.00482 -0.00467 1.13403 D14 2.32582 -0.00005 -0.00037 -0.00563 -0.00600 2.31981 D15 -0.83968 -0.00005 -0.00002 -0.00566 -0.00568 -0.84536 D16 -0.99822 0.00001 0.00021 0.00200 0.00222 -0.99600 D17 2.12714 0.00001 0.00005 0.00240 0.00245 2.12960 D18 1.13770 -0.00001 0.00035 0.00149 0.00184 1.13955 D19 -2.02012 -0.00001 0.00019 0.00189 0.00208 -2.01804 D20 -3.11952 0.00004 0.00042 0.00235 0.00277 -3.11675 D21 0.00585 0.00004 0.00026 0.00275 0.00301 0.00886 D22 0.00968 0.00000 0.00010 -0.00021 -0.00010 0.00957 D23 -3.13511 0.00000 0.00034 -0.00053 -0.00019 -3.13530 D24 3.13463 0.00000 -0.00007 0.00020 0.00014 3.13476 D25 -0.01016 0.00000 0.00017 -0.00012 0.00004 -0.01011 D26 3.11595 0.00001 0.00037 0.00021 0.00058 3.11653 D27 -0.02356 0.00004 0.00020 0.00129 0.00149 -0.02207 D28 -0.00095 0.00001 0.00001 0.00026 0.00026 -0.00069 D29 -3.14046 0.00004 -0.00016 0.00133 0.00117 -3.13929 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008172 0.001800 NO RMS Displacement 0.002620 0.001200 NO Predicted change in Energy=-1.091448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667212 -1.087836 -0.214979 2 6 0 -0.507947 -0.581501 0.645382 3 1 0 -0.111915 -0.204321 1.599951 4 1 0 -1.152970 -1.432592 0.896007 5 6 0 -1.336784 0.482413 -0.025718 6 1 0 -0.804387 1.376826 -0.348175 7 6 0 1.830022 -0.144491 -0.406827 8 1 0 1.057561 -2.016625 0.230037 9 1 0 0.284483 -1.382838 -1.202901 10 6 0 -2.646722 0.389134 -0.258515 11 1 0 -3.220306 -0.487065 0.039165 12 1 0 -3.199229 1.184199 -0.752447 13 6 0 2.045074 1.016976 0.213328 14 1 0 2.934974 1.606768 0.011135 15 1 0 1.354349 1.428447 0.944750 16 1 0 2.574305 -0.488973 -1.126905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541944 0.000000 3 H 2.163702 1.100140 0.000000 4 H 2.160141 1.096915 1.757265 0.000000 5 C 2.552940 1.506406 2.148187 2.133216 0.000000 6 H 2.873656 2.215869 2.602832 3.092301 1.089678 7 C 1.509580 2.600811 2.793180 3.500688 3.250679 8 H 1.101390 2.164002 2.555148 2.381397 3.470373 9 H 1.099772 2.164771 3.066270 2.544437 2.737413 10 C 3.628428 2.516649 3.198644 2.623528 1.333729 11 H 3.941867 2.780883 3.489712 2.429420 2.119376 12 H 4.516678 3.509220 4.122289 3.708392 2.118806 13 C 2.551897 3.042978 2.840227 4.085819 3.432181 14 H 3.529130 4.128498 3.884316 5.170299 4.417403 15 H 2.854612 2.756386 2.290230 3.804546 3.013136 16 H 2.197100 3.556661 3.838300 4.344556 4.177657 6 7 8 9 10 6 H 0.000000 7 C 3.042689 0.000000 8 H 3.913653 2.123011 0.000000 9 H 3.087384 2.134462 1.747182 0.000000 10 C 2.092313 4.510874 4.443879 3.552986 0.000000 11 H 3.075839 5.081543 4.547101 3.824747 1.088732 12 H 2.436352 5.213275 5.415792 4.350728 1.086905 13 C 2.926466 1.334108 3.190328 3.296133 4.757076 14 H 3.763615 2.112468 4.086756 4.175731 5.719324 15 H 2.516836 2.127712 3.530923 3.695990 4.305414 16 H 3.937408 1.091393 2.544705 2.459279 5.365099 11 12 13 14 15 11 H 0.000000 12 H 1.849383 0.000000 13 C 5.478750 5.335110 0.000000 14 H 6.501723 6.195972 1.086581 0.000000 15 H 5.041502 4.865718 1.086916 1.844399 0.000000 16 H 5.910774 6.022742 2.084272 2.411918 3.075150 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 -0.673158 1.087539 -0.199574 2 6 0 0.509063 0.577570 0.648882 3 1 0 0.120016 0.187995 1.601343 4 1 0 1.151289 1.429017 0.905411 5 6 0 1.339426 -0.474831 -0.038294 6 1 0 0.809645 -1.368254 -0.367727 7 6 0 -1.832393 0.140656 -0.395584 8 1 0 -1.065606 2.009459 0.257709 9 1 0 -0.297194 1.395243 -1.186219 10 6 0 2.647622 -0.372569 -0.277035 11 1 0 3.218543 0.503117 0.027203 12 1 0 3.201312 -1.159441 -0.782625 13 6 0 -2.038461 -1.028589 0.212894 14 1 0 -2.926565 -1.620491 0.008975 15 1 0 -1.341817 -1.444666 0.936049 16 1 0 -2.582208 0.489361 -1.107848 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3496639 1.9274702 1.6979482 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6100349338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758763. SCF Done: E(RB3LYP) = -234.609110188 A.U. after 8 cycles Convg = 0.4453D-08 -V/T = 2.0103 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 -0.000025278 -0.000076579 -0.000019206 2 6 0.000006693 -0.000043739 0.000116695 3 1 -0.000004764 0.000000232 -0.000019864 4 1 -0.000013109 0.000015762 -0.000011104 5 6 -0.000063076 0.000052001 -0.000049400 6 1 0.000011346 -0.000016516 -0.000008294 7 6 0.000058966 0.000063824 0.000036272 8 1 0.000007299 0.000017401 -0.000019527 9 1 -0.000011968 0.000023269 -0.000003138 10 6 0.000035978 -0.000012426 0.000037201 11 1 -0.000010575 0.000000740 0.000005473 12 1 -0.000015513 0.000013599 -0.000010104 13 6 -0.000009109 -0.000027614 -0.000030268 14 1 0.000013069 0.000012482 -0.000015011 15 1 0.000013780 0.000003077 -0.000002345 16 1 0.000006263 -0.000025513 -0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116695 RMS 0.000032296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085786 RMS 0.000021534 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.49D-06 DEPred=-1.09D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 3.2786D-01 5.0905D-02 Trust test= 1.37D+00 RLast= 1.70D-02 DXMaxT set to 1.95D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00211 0.00560 0.00683 0.01688 0.01732 Eigenvalues --- 0.03163 0.03179 0.03197 0.03250 0.03596 Eigenvalues --- 0.04237 0.04898 0.05300 0.09565 0.10056 Eigenvalues --- 0.13006 0.13371 0.15136 0.15996 0.16000 Eigenvalues --- 0.16003 0.16030 0.16068 0.20741 0.21907 Eigenvalues --- 0.22164 0.24335 0.28643 0.30474 0.31446 Eigenvalues --- 0.34998 0.35175 0.35314 0.35510 0.36443 Eigenvalues --- 0.36661 0.36770 0.36801 0.36911 0.38174 Eigenvalues --- 0.62803 0.67700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.29600460D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32705 -0.21617 -0.03775 -0.09167 0.01854 Iteration 1 RMS(Cart)= 0.00207096 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91385 0.00006 0.00016 0.00006 0.00022 2.91407 R2 2.85269 0.00009 0.00013 0.00015 0.00028 2.85297 R3 2.08133 -0.00002 -0.00020 0.00006 -0.00014 2.08119 R4 2.07827 0.00000 -0.00006 0.00007 0.00001 2.07828 R5 2.07896 -0.00002 -0.00015 0.00004 -0.00011 2.07885 R6 2.07287 -0.00001 -0.00014 0.00010 -0.00004 2.07283 R7 2.84670 0.00006 0.00030 -0.00003 0.00028 2.84697 R8 2.05919 -0.00001 -0.00011 0.00009 -0.00002 2.05917 R9 2.52038 -0.00001 0.00011 -0.00013 -0.00003 2.52036 R10 2.52110 -0.00002 0.00005 -0.00010 -0.00005 2.52105 R11 2.06243 0.00001 -0.00008 0.00012 0.00004 2.06247 R12 2.05740 0.00001 -0.00008 0.00008 0.00001 2.05741 R13 2.05395 0.00002 -0.00006 0.00012 0.00006 2.05401 R14 2.05334 0.00002 -0.00006 0.00011 0.00005 2.05339 R15 2.05397 0.00000 -0.00011 0.00008 -0.00003 2.05395 A1 2.04066 0.00006 -0.00004 0.00016 0.00012 2.04079 A2 1.89819 0.00000 0.00020 0.00004 0.00024 1.89843 A3 1.90084 -0.00002 -0.00015 0.00002 -0.00013 1.90070 A4 1.88107 -0.00004 0.00001 -0.00014 -0.00013 1.88095 A5 1.89814 -0.00002 -0.00013 -0.00012 -0.00024 1.89789 A6 1.83391 0.00001 0.00013 0.00002 0.00015 1.83406 A7 1.89903 0.00000 0.00003 0.00003 0.00006 1.89909 A8 1.89743 0.00002 0.00005 0.00017 0.00021 1.89765 A9 1.98523 -0.00002 -0.00002 -0.00028 -0.00030 1.98493 A10 1.85401 0.00000 0.00018 0.00007 0.00025 1.85427 A11 1.92035 0.00002 0.00005 0.00002 0.00008 1.92042 A12 1.90311 -0.00002 -0.00028 0.00001 -0.00027 1.90284 A13 2.02942 -0.00001 -0.00003 -0.00002 -0.00005 2.02937 A14 2.17579 -0.00001 -0.00001 -0.00009 -0.00010 2.17569 A15 2.07787 0.00002 0.00004 0.00010 0.00014 2.07801 A16 2.22576 0.00005 0.00019 0.00009 0.00028 2.22604 A17 1.99535 -0.00004 -0.00038 0.00004 -0.00034 1.99501 A18 2.06185 -0.00001 0.00019 -0.00013 0.00007 2.06192 A19 2.12469 0.00001 0.00015 -0.00006 0.00008 2.12477 A20 2.12636 0.00000 -0.00004 0.00004 0.00000 2.12636 A21 2.03213 -0.00001 -0.00010 0.00002 -0.00008 2.03205 A22 2.11539 0.00000 -0.00004 0.00002 -0.00002 2.11538 A23 2.14118 0.00001 0.00011 -0.00004 0.00007 2.14125 A24 2.02661 -0.00001 -0.00007 0.00002 -0.00006 2.02656 D1 -0.89611 0.00001 0.00188 0.00045 0.00233 -0.89378 D2 -2.90814 0.00000 0.00162 0.00026 0.00188 -2.90626 D3 1.25115 0.00002 0.00196 0.00031 0.00227 1.25341 D4 1.23812 0.00001 0.00203 0.00042 0.00244 1.24057 D5 -0.77390 -0.00001 0.00177 0.00023 0.00200 -0.77191 D6 -2.89780 0.00001 0.00211 0.00027 0.00238 -2.89542 D7 -3.05543 0.00001 0.00221 0.00047 0.00268 -3.05276 D8 1.21572 -0.00001 0.00195 0.00028 0.00223 1.21795 D9 -0.90817 0.00002 0.00229 0.00033 0.00261 -0.90556 D10 0.15912 0.00000 -0.00317 -0.00068 -0.00384 0.15527 D11 -3.00606 0.00000 -0.00282 -0.00049 -0.00331 -3.00937 D12 -1.98397 -0.00002 -0.00341 -0.00074 -0.00415 -1.98812 D13 1.13403 -0.00001 -0.00306 -0.00055 -0.00361 1.13042 D14 2.31981 0.00000 -0.00351 -0.00063 -0.00413 2.31568 D15 -0.84536 0.00000 -0.00316 -0.00044 -0.00360 -0.84896 D16 -0.99600 0.00001 0.00111 0.00108 0.00219 -0.99381 D17 2.12960 0.00001 0.00116 0.00088 0.00203 2.13163 D18 1.13955 0.00001 0.00118 0.00094 0.00211 1.14166 D19 -2.01804 0.00000 0.00122 0.00073 0.00196 -2.01608 D20 -3.11675 0.00001 0.00126 0.00104 0.00231 -3.11444 D21 0.00886 0.00001 0.00131 0.00084 0.00215 0.01101 D22 0.00957 0.00000 -0.00012 0.00012 0.00000 0.00957 D23 -3.13530 0.00001 -0.00003 0.00021 0.00019 -3.13511 D24 3.13476 0.00000 -0.00008 -0.00009 -0.00016 3.13460 D25 -0.01011 0.00000 0.00002 0.00000 0.00002 -0.01009 D26 3.11653 0.00001 0.00048 0.00016 0.00065 3.11718 D27 -0.02207 0.00001 0.00077 -0.00010 0.00067 -0.02140 D28 -0.00069 0.00000 0.00013 -0.00003 0.00010 -0.00059 D29 -3.13929 0.00000 0.00042 -0.00030 0.00012 -3.13917 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006536 0.001800 NO RMS Displacement 0.002071 0.001200 NO Predicted change in Energy=-2.695983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667307 -1.087553 -0.215704 2 6 0 -0.507957 -0.581598 0.644942 3 1 0 -0.111943 -0.204120 1.599335 4 1 0 -1.152913 -1.432709 0.895567 5 6 0 -1.337205 0.481999 -0.026485 6 1 0 -0.804671 1.375551 -0.351060 7 6 0 1.831217 -0.144920 -0.405521 8 1 0 1.056715 -2.017421 0.227699 9 1 0 0.284762 -1.380234 -1.204394 10 6 0 -2.647524 0.389073 -0.257195 11 1 0 -3.221192 -0.486377 0.042529 12 1 0 -3.200339 1.183686 -0.751578 13 6 0 2.045342 1.017319 0.213451 14 1 0 2.935924 1.606502 0.012347 15 1 0 1.353244 1.430122 0.942800 16 1 0 2.576956 -0.490802 -1.123447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542060 0.000000 3 H 2.163804 1.100082 0.000000 4 H 2.160384 1.096892 1.757367 0.000000 5 C 2.552913 1.506554 2.148328 2.133132 0.000000 6 H 2.872615 2.215963 2.603703 3.092196 1.089668 7 C 1.509726 2.601134 2.792637 3.500895 3.252014 8 H 1.101318 2.164228 2.556405 2.381259 3.470240 9 H 1.099778 2.164779 3.066189 2.545487 2.736085 10 C 3.629084 2.516704 3.198085 2.623283 1.333715 11 H 3.943161 2.780937 3.488659 2.429197 2.119416 12 H 4.517120 3.509333 4.122012 3.708176 2.118818 13 C 2.552183 3.043363 2.840152 4.086167 3.433039 14 H 3.529385 4.128956 3.884118 5.170636 4.418783 15 H 2.855053 2.756775 2.290973 3.805110 3.012801 16 H 2.197014 3.556984 3.837435 4.344598 4.179752 6 7 8 9 10 6 H 0.000000 7 C 3.043469 0.000000 8 H 3.913053 2.122989 0.000000 9 H 3.083730 2.134414 1.747229 0.000000 10 C 2.092380 4.512900 4.443841 3.553299 0.000000 11 H 3.075916 5.083717 4.547403 3.826945 1.088735 12 H 2.436483 5.215506 5.415587 4.350248 1.086936 13 C 2.927384 1.334082 3.191745 3.295177 4.758065 14 H 3.765296 2.112456 4.087863 4.174891 5.720985 15 H 2.516675 2.127718 3.533392 3.694618 4.304639 16 H 3.938941 1.091412 2.543088 2.460041 5.368404 11 12 13 14 15 11 H 0.000000 12 H 1.849366 0.000000 13 C 5.479662 5.336302 0.000000 14 H 6.503163 6.198070 1.086607 0.000000 15 H 5.040727 4.864850 1.086902 1.844377 0.000000 16 H 5.914224 6.026552 2.084307 2.411963 3.075191 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 -0.673251 1.087297 -0.199893 2 6 0 0.509140 0.577370 0.648561 3 1 0 0.120181 0.187096 1.600705 4 1 0 1.151303 1.428740 0.905402 5 6 0 1.339880 -0.474409 -0.039435 6 1 0 0.809939 -1.366819 -0.371313 7 6 0 -1.833577 0.141162 -0.394174 8 1 0 -1.064755 2.010123 0.256194 9 1 0 -0.297534 1.393105 -1.187229 10 6 0 2.648453 -0.372402 -0.276141 11 1 0 3.219480 0.502394 0.030458 12 1 0 3.202423 -1.158597 -0.782544 13 6 0 -2.038662 -1.029095 0.212632 14 1 0 -2.927449 -1.620331 0.009626 15 1 0 -1.340594 -1.446763 0.933473 16 1 0 -2.584896 0.491519 -1.104067 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537832 1.9265462 1.6970630 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5943803754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758763. SCF Done: E(RB3LYP) = -234.609110482 A.U. after 7 cycles Convg = 0.6968D-08 -V/T = 2.0103 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 -0.000011457 0.000021053 0.000011162 2 6 0.000007856 0.000012660 -0.000011256 3 1 0.000004959 -0.000000026 0.000011401 4 1 0.000001816 -0.000001300 0.000006344 5 6 -0.000014561 -0.000011804 -0.000002592 6 1 0.000007907 0.000001539 -0.000003928 7 6 -0.000018330 -0.000005134 0.000002625 8 1 0.000005687 -0.000010635 0.000000556 9 1 -0.000002647 -0.000007237 -0.000003416 10 6 0.000011229 0.000013989 0.000004672 11 1 -0.000001421 0.000000538 0.000009648 12 1 -0.000004798 0.000004005 0.000003984 13 6 0.000008658 -0.000009527 -0.000013640 14 1 0.000004734 -0.000003026 -0.000006456 15 1 -0.000000871 0.000001964 -0.000001047 16 1 0.000001238 -0.000007057 -0.000008058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021053 RMS 0.000008308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011027 RMS 0.000004032 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.93D-07 DEPred=-2.70D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.28D-02 DXMaxT set to 1.95D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00209 0.00550 0.00668 0.01692 0.01741 Eigenvalues --- 0.03176 0.03186 0.03199 0.03259 0.03602 Eigenvalues --- 0.04221 0.04947 0.05308 0.09594 0.10035 Eigenvalues --- 0.13004 0.13345 0.15038 0.15995 0.16000 Eigenvalues --- 0.16013 0.16035 0.16135 0.21081 0.21909 Eigenvalues --- 0.22184 0.23982 0.28827 0.31049 0.32507 Eigenvalues --- 0.34883 0.35148 0.35335 0.35488 0.36416 Eigenvalues --- 0.36657 0.36775 0.36801 0.36929 0.37673 Eigenvalues --- 0.62796 0.68097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.81374187D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05331 -0.05735 -0.00882 0.00866 0.00420 Iteration 1 RMS(Cart)= 0.00029233 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91407 -0.00001 0.00000 -0.00003 -0.00003 2.91404 R2 2.85297 -0.00001 0.00000 -0.00003 -0.00003 2.85294 R3 2.08119 0.00001 0.00000 0.00002 0.00003 2.08122 R4 2.07828 0.00001 0.00001 0.00001 0.00002 2.07830 R5 2.07885 0.00001 0.00000 0.00002 0.00002 2.07888 R6 2.07283 0.00000 0.00001 0.00000 0.00001 2.07283 R7 2.84697 0.00000 0.00000 0.00001 0.00001 2.84698 R8 2.05917 0.00001 0.00001 0.00001 0.00002 2.05919 R9 2.52036 -0.00001 -0.00001 0.00000 -0.00001 2.52035 R10 2.52105 0.00000 -0.00001 0.00000 0.00000 2.52105 R11 2.06247 0.00001 0.00001 0.00001 0.00002 2.06249 R12 2.05741 0.00000 0.00001 0.00001 0.00001 2.05742 R13 2.05401 0.00000 0.00001 0.00000 0.00001 2.05402 R14 2.05339 0.00000 0.00001 0.00000 0.00001 2.05340 R15 2.05395 0.00001 0.00001 0.00001 0.00002 2.05397 A1 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 A2 1.89843 0.00001 0.00000 0.00007 0.00006 1.89849 A3 1.90070 0.00000 0.00000 0.00002 0.00003 1.90073 A4 1.88095 0.00000 -0.00001 -0.00003 -0.00004 1.88091 A5 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89788 A6 1.83406 0.00000 0.00001 -0.00004 -0.00004 1.83403 A7 1.89909 0.00000 0.00000 0.00000 0.00000 1.89908 A8 1.89765 0.00000 0.00000 -0.00001 -0.00001 1.89764 A9 1.98493 -0.00001 -0.00002 -0.00002 -0.00003 1.98490 A10 1.85427 0.00000 0.00001 -0.00004 -0.00003 1.85423 A11 1.92042 0.00001 0.00000 0.00005 0.00005 1.92048 A12 1.90284 0.00000 0.00000 0.00002 0.00002 1.90286 A13 2.02937 -0.00001 0.00001 -0.00005 -0.00005 2.02932 A14 2.17569 0.00001 -0.00001 0.00004 0.00003 2.17572 A15 2.07801 0.00000 0.00000 0.00002 0.00002 2.07804 A16 2.22604 0.00000 0.00000 0.00001 0.00002 2.22606 A17 1.99501 0.00000 0.00000 -0.00001 -0.00001 1.99499 A18 2.06192 0.00000 0.00000 0.00000 -0.00001 2.06192 A19 2.12477 -0.00001 0.00000 -0.00003 -0.00003 2.12474 A20 2.12636 0.00001 0.00000 0.00004 0.00004 2.12640 A21 2.03205 0.00000 0.00000 -0.00001 -0.00001 2.03204 A22 2.11538 0.00000 0.00000 0.00002 0.00002 2.11539 A23 2.14125 0.00000 0.00000 -0.00001 -0.00001 2.14124 A24 2.02656 0.00000 0.00000 -0.00001 -0.00001 2.02655 D1 -0.89378 0.00000 0.00022 -0.00008 0.00013 -0.89365 D2 -2.90626 0.00000 0.00020 -0.00003 0.00018 -2.90608 D3 1.25341 0.00000 0.00021 -0.00003 0.00018 1.25359 D4 1.24057 0.00000 0.00020 -0.00008 0.00013 1.24069 D5 -0.77191 0.00000 0.00019 -0.00002 0.00017 -0.77174 D6 -2.89542 0.00000 0.00020 -0.00002 0.00017 -2.89525 D7 -3.05276 0.00000 0.00021 -0.00008 0.00013 -3.05263 D8 1.21795 0.00000 0.00020 -0.00002 0.00018 1.21813 D9 -0.90556 0.00000 0.00021 -0.00003 0.00018 -0.90538 D10 0.15527 0.00000 -0.00005 0.00004 -0.00001 0.15527 D11 -3.00937 0.00000 -0.00006 -0.00002 -0.00008 -3.00945 D12 -1.98812 0.00000 -0.00004 -0.00002 -0.00005 -1.98818 D13 1.13042 0.00000 -0.00005 -0.00007 -0.00013 1.13030 D14 2.31568 0.00000 -0.00004 0.00005 0.00002 2.31570 D15 -0.84896 0.00000 -0.00005 0.00000 -0.00006 -0.84902 D16 -0.99381 0.00000 0.00008 0.00038 0.00045 -0.99336 D17 2.13163 0.00000 0.00007 0.00043 0.00050 2.13213 D18 1.14166 0.00000 0.00007 0.00040 0.00047 1.14213 D19 -2.01608 0.00000 0.00006 0.00045 0.00051 -2.01557 D20 -3.11444 0.00000 0.00008 0.00038 0.00047 -3.11397 D21 0.01101 0.00000 0.00008 0.00043 0.00051 0.01152 D22 0.00957 0.00000 0.00000 -0.00001 -0.00001 0.00956 D23 -3.13511 0.00000 0.00000 -0.00005 -0.00005 -3.13516 D24 3.13460 0.00000 0.00000 0.00004 0.00003 3.13463 D25 -0.01009 0.00000 -0.00001 0.00000 0.00000 -0.01009 D26 3.11718 0.00000 -0.00001 -0.00008 -0.00009 3.11709 D27 -0.02140 0.00000 0.00001 -0.00005 -0.00004 -0.02144 D28 -0.00059 0.00000 0.00001 -0.00002 -0.00001 -0.00061 D29 -3.13917 0.00000 0.00002 0.00001 0.00003 -3.13914 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-6.737597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5421 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5097 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1013 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1001 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5066 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3337 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3341 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0869 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0866 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.9284 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.772 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.9023 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.7703 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.7414 -DE/DX = 0.0 ! ! A6 A(8,1,9) 105.0841 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8096 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.7272 -DE/DX = 0.0 ! ! A9 A(1,2,5) 113.7284 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.2417 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0321 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0249 -DE/DX = 0.0 ! ! A13 A(2,5,6) 116.2743 -DE/DX = 0.0 ! ! A14 A(2,5,10) 124.6579 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.0615 -DE/DX = 0.0 ! ! A16 A(1,7,13) 127.5427 -DE/DX = 0.0 ! ! A17 A(1,7,16) 114.3054 -DE/DX = 0.0 ! ! A18 A(13,7,16) 118.1394 -DE/DX = 0.0 ! ! A19 A(5,10,11) 121.7405 -DE/DX = 0.0 ! ! A20 A(5,10,12) 121.8314 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.4279 -DE/DX = 0.0 ! ! A22 A(7,13,14) 121.2021 -DE/DX = 0.0 ! ! A23 A(7,13,15) 122.6845 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.1132 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -51.2099 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -166.5163 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) 71.8154 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 71.0793 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) -44.2271 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -165.8954 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -174.9101 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) 69.7836 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -51.8847 -DE/DX = 0.0 ! ! D10 D(2,1,7,13) 8.8964 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -172.4242 -DE/DX = 0.0 ! ! D12 D(8,1,7,13) -113.911 -DE/DX = 0.0 ! ! D13 D(8,1,7,16) 64.7684 -DE/DX = 0.0 ! ! D14 D(9,1,7,13) 132.6787 -DE/DX = 0.0 ! ! D15 D(9,1,7,16) -48.6419 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -56.9414 -DE/DX = 0.0 ! ! D17 D(1,2,5,10) 122.1334 -DE/DX = 0.0 ! ! D18 D(3,2,5,6) 65.4123 -DE/DX = 0.0 ! ! D19 D(3,2,5,10) -115.5129 -DE/DX = 0.0 ! ! D20 D(4,2,5,6) -178.4442 -DE/DX = 0.0 ! ! D21 D(4,2,5,10) 0.6306 -DE/DX = 0.0 ! ! D22 D(2,5,10,11) 0.5485 -DE/DX = 0.0 ! ! D23 D(2,5,10,12) -179.6289 -DE/DX = 0.0 ! ! D24 D(6,5,10,11) 179.5994 -DE/DX = 0.0 ! ! D25 D(6,5,10,12) -0.578 -DE/DX = 0.0 ! ! D26 D(1,7,13,14) 178.6011 -DE/DX = 0.0 ! ! D27 D(1,7,13,15) -1.2261 -DE/DX = 0.0 ! ! D28 D(16,7,13,14) -0.034 -DE/DX = 0.0 ! ! D29 D(16,7,13,15) -179.8613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667307 -1.087553 -0.215704 2 6 0 -0.507957 -0.581598 0.644942 3 1 0 -0.111943 -0.204120 1.599335 4 1 0 -1.152913 -1.432709 0.895567 5 6 0 -1.337205 0.481999 -0.026485 6 1 0 -0.804671 1.375551 -0.351060 7 6 0 1.831217 -0.144920 -0.405521 8 1 0 1.056715 -2.017421 0.227699 9 1 0 0.284762 -1.380234 -1.204394 10 6 0 -2.647524 0.389073 -0.257195 11 1 0 -3.221192 -0.486377 0.042529 12 1 0 -3.200339 1.183686 -0.751578 13 6 0 2.045342 1.017319 0.213451 14 1 0 2.935924 1.606502 0.012347 15 1 0 1.353244 1.430122 0.942800 16 1 0 2.576956 -0.490802 -1.123447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542060 0.000000 3 H 2.163804 1.100082 0.000000 4 H 2.160384 1.096892 1.757367 0.000000 5 C 2.552913 1.506554 2.148328 2.133132 0.000000 6 H 2.872615 2.215963 2.603703 3.092196 1.089668 7 C 1.509726 2.601134 2.792637 3.500895 3.252014 8 H 1.101318 2.164228 2.556405 2.381259 3.470240 9 H 1.099778 2.164779 3.066189 2.545487 2.736085 10 C 3.629084 2.516704 3.198085 2.623283 1.333715 11 H 3.943161 2.780937 3.488659 2.429197 2.119416 12 H 4.517120 3.509333 4.122012 3.708176 2.118818 13 C 2.552183 3.043363 2.840152 4.086167 3.433039 14 H 3.529385 4.128956 3.884118 5.170636 4.418783 15 H 2.855053 2.756775 2.290973 3.805110 3.012801 16 H 2.197014 3.556984 3.837435 4.344598 4.179752 6 7 8 9 10 6 H 0.000000 7 C 3.043469 0.000000 8 H 3.913053 2.122989 0.000000 9 H 3.083730 2.134414 1.747229 0.000000 10 C 2.092380 4.512900 4.443841 3.553299 0.000000 11 H 3.075916 5.083717 4.547403 3.826945 1.088735 12 H 2.436483 5.215506 5.415587 4.350248 1.086936 13 C 2.927384 1.334082 3.191745 3.295177 4.758065 14 H 3.765296 2.112456 4.087863 4.174891 5.720985 15 H 2.516675 2.127718 3.533392 3.694618 4.304639 16 H 3.938941 1.091412 2.543088 2.460041 5.368404 11 12 13 14 15 11 H 0.000000 12 H 1.849366 0.000000 13 C 5.479662 5.336302 0.000000 14 H 6.503163 6.198070 1.086607 0.000000 15 H 5.040727 4.864850 1.086902 1.844377 0.000000 16 H 5.914224 6.026552 2.084307 2.411963 3.075191 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 -0.673251 1.087297 -0.199893 2 6 0 0.509140 0.577370 0.648561 3 1 0 0.120181 0.187096 1.600705 4 1 0 1.151303 1.428740 0.905402 5 6 0 1.339880 -0.474409 -0.039435 6 1 0 0.809939 -1.366819 -0.371313 7 6 0 -1.833577 0.141162 -0.394174 8 1 0 -1.064755 2.010123 0.256194 9 1 0 -0.297534 1.393105 -1.187229 10 6 0 2.648453 -0.372402 -0.276141 11 1 0 3.219480 0.502394 0.030458 12 1 0 3.202423 -1.158597 -0.782544 13 6 0 -2.038662 -1.029095 0.212632 14 1 0 -2.927449 -1.620331 0.009626 15 1 0 -1.340594 -1.446763 0.933473 16 1 0 -2.584896 0.491519 -1.104067 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537832 1.9265462 1.6970630 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18955 -10.18900 -10.18619 -10.18337 -10.17538 Alpha occ. eigenvalues -- -10.17349 -0.80924 -0.76340 -0.70852 -0.64003 Alpha occ. eigenvalues -- -0.55662 -0.53363 -0.48040 -0.45030 -0.43429 Alpha occ. eigenvalues -- -0.42407 -0.39236 -0.37199 -0.35430 -0.33728 Alpha occ. eigenvalues -- -0.32792 -0.25382 -0.24772 Alpha virt. eigenvalues -- 0.02380 0.02679 0.10230 0.11768 0.13462 Alpha virt. eigenvalues -- 0.14144 0.15382 0.16998 0.18402 0.19469 Alpha virt. eigenvalues -- 0.19838 0.21814 0.22621 0.30035 0.30148 Alpha virt. eigenvalues -- 0.36872 0.39055 0.48382 0.50670 0.53136 Alpha virt. eigenvalues -- 0.56044 0.56215 0.59018 0.60612 0.63608 Alpha virt. eigenvalues -- 0.65300 0.65896 0.67465 0.68682 0.69725 Alpha virt. eigenvalues -- 0.72002 0.77153 0.83186 0.85181 0.86048 Alpha virt. eigenvalues -- 0.86476 0.88242 0.90872 0.91629 0.93629 Alpha virt. eigenvalues -- 0.94459 0.96577 0.97442 1.00623 1.09105 Alpha virt. eigenvalues -- 1.11523 1.13937 1.23824 1.25548 1.38178 Alpha virt. eigenvalues -- 1.41149 1.46496 1.51990 1.56541 1.66728 Alpha virt. eigenvalues -- 1.69857 1.71550 1.79635 1.83292 1.86068 Alpha virt. eigenvalues -- 1.91390 1.96807 1.97629 1.98609 2.07060 Alpha virt. eigenvalues -- 2.12687 2.15388 2.19205 2.22809 2.30631 Alpha virt. eigenvalues -- 2.32561 2.37733 2.41940 2.46023 2.49964 Alpha virt. eigenvalues -- 2.55043 2.58442 2.78950 2.79908 2.89133 Alpha virt. eigenvalues -- 2.90922 4.10525 4.12297 4.19809 4.27696 Alpha virt. eigenvalues -- 4.41472 4.53156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058026 0.359057 -0.043699 -0.030474 -0.044387 -0.002435 2 C 0.359057 5.032563 0.366032 0.365993 0.400712 -0.058529 3 H -0.043699 0.366032 0.600515 -0.034658 -0.038227 -0.002137 4 H -0.030474 0.365993 -0.034658 0.596794 -0.040090 0.005273 5 C -0.044387 0.400712 -0.038227 -0.040090 4.773397 0.368337 6 H -0.002435 -0.058529 -0.002137 0.005273 0.368337 0.593546 7 C 0.390388 -0.041106 -0.006544 0.004341 -0.002926 0.004416 8 H 0.358361 -0.030694 -0.002307 -0.004672 0.005041 0.000048 9 H 0.360462 -0.038465 0.006163 -0.001581 -0.002710 -0.000387 10 C -0.001664 -0.034780 -0.000149 -0.006581 0.682699 -0.044450 11 H 0.000224 -0.012493 0.000174 0.007360 -0.034971 0.005935 12 H -0.000127 0.005080 -0.000208 0.000065 -0.025841 -0.007882 13 C -0.046631 -0.006798 0.003228 0.000183 -0.001620 0.003186 14 H 0.005573 -0.000027 -0.000054 -0.000002 0.000045 -0.000018 15 H -0.013342 0.004973 0.002622 -0.000109 -0.000113 0.001089 16 H -0.051683 0.004296 0.000035 -0.000142 -0.000023 -0.000051 7 8 9 10 11 12 1 C 0.390388 0.358361 0.360462 -0.001664 0.000224 -0.000127 2 C -0.041106 -0.030694 -0.038465 -0.034780 -0.012493 0.005080 3 H -0.006544 -0.002307 0.006163 -0.000149 0.000174 -0.000208 4 H 0.004341 -0.004672 -0.001581 -0.006581 0.007360 0.000065 5 C -0.002926 0.005041 -0.002710 0.682699 -0.034971 -0.025841 6 H 0.004416 0.000048 -0.000387 -0.044450 0.005935 -0.007882 7 C 4.776005 -0.035450 -0.035217 0.000210 0.000003 0.000002 8 H -0.035450 0.599877 -0.038061 0.000002 -0.000019 0.000003 9 H -0.035217 -0.038061 0.598038 0.001417 0.000075 -0.000051 10 C 0.000210 0.000002 0.001417 5.012916 0.367511 0.366161 11 H 0.000003 -0.000019 0.000075 0.367511 0.578164 -0.044121 12 H 0.000002 0.000003 -0.000051 0.366161 -0.044121 0.569594 13 C 0.693180 -0.001029 0.002177 0.000167 -0.000002 0.000002 14 H -0.023890 -0.000163 -0.000145 0.000000 0.000000 0.000000 15 H -0.034798 0.000155 0.000119 0.000018 0.000001 -0.000002 16 H 0.366040 -0.000089 -0.002677 -0.000002 0.000000 0.000000 13 14 15 16 1 C -0.046631 0.005573 -0.013342 -0.051683 2 C -0.006798 -0.000027 0.004973 0.004296 3 H 0.003228 -0.000054 0.002622 0.000035 4 H 0.000183 -0.000002 -0.000109 -0.000142 5 C -0.001620 0.000045 -0.000113 -0.000023 6 H 0.003186 -0.000018 0.001089 -0.000051 7 C 0.693180 -0.023890 -0.034798 0.366040 8 H -0.001029 -0.000163 0.000155 -0.000089 9 H 0.002177 -0.000145 0.000119 -0.002677 10 C 0.000167 0.000000 0.000018 -0.000002 11 H -0.000002 0.000000 0.000001 0.000000 12 H 0.000002 0.000000 -0.000002 0.000000 13 C 5.008090 0.366038 0.368376 -0.047996 14 H 0.366038 0.568197 -0.044221 -0.009172 15 H 0.368376 -0.044221 0.571452 0.006123 16 H -0.047996 -0.009172 0.006123 0.610274 Mulliken atomic charges: 1 1 C -0.297648 2 C -0.315814 3 H 0.149215 4 H 0.138298 5 C -0.039321 6 H 0.134059 7 C -0.054655 8 H 0.148996 9 H 0.150844 10 C -0.343474 11 H 0.132160 12 H 0.137325 13 C -0.340549 14 H 0.137838 15 H 0.137658 16 H 0.125068 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002192 2 C -0.028302 5 C 0.094738 7 C 0.070413 10 C -0.073989 13 C -0.065053 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 761.3086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2385 Y= 0.4139 Z= -0.0132 Tot= 0.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9530 YY= -36.7321 ZZ= -39.1323 XY= 0.4371 XZ= 0.6071 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0138 YY= 1.2070 ZZ= -1.1932 XY= 0.4371 XZ= 0.6071 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0995 YYY= 0.5465 ZZZ= 0.6257 XYY= -0.8125 XXY= -0.5480 XXZ= -5.5697 XZZ= -1.5100 YZZ= 0.8280 YYZ= 0.2190 XYZ= 3.4765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7240 YYYY= -201.4332 ZZZZ= -97.9645 XXXY= 9.5905 XXXZ= 5.8470 YYYX= 0.6932 YYYZ= 1.6677 ZZZX= 2.1566 ZZZY= -1.7238 XXYY= -149.1425 XXZZ= -146.9061 YYZZ= -49.7899 XXYZ= 5.3715 YYXZ= -3.1885 ZZXY= -1.8088 N-N= 2.175943803754D+02 E-N=-9.771703850878D+02 KE= 2.322161101512D+02 1|1|UNPC-CHWS-LAP79|FOpt|RB3LYP|6-31G(d)|C6H10|RR1210|01-Nov-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Gauche5 opt 2||0,1|C,0.66730686 14,-1.0875526825,-0.2157037097|C,-0.5079573733,-0.5815978723,0.6449424 205|H,-0.1119430501,-0.2041198121,1.599334503|H,-1.1529132836,-1.43270 93063,0.8955674548|C,-1.3372053307,0.4819993569,-0.0264846143|H,-0.804 6713548,1.3755507498,-0.351059841|C,1.8312168906,-0.1449198085,-0.4055 20517|H,1.0567149236,-2.0174214062,0.2276988192|H,0.2847615949,-1.3802 340463,-1.2043943069|C,-2.6475237787,0.3890732872,-0.2571946337|H,-3.2 211922771,-0.4863771546,0.0425294298|H,-3.20033863,1.1836863288,-0.751 5783206|C,2.0453415473,1.0173194232,0.213450679|H,2.9359237589,1.60650 20878,0.012347051|H,1.3532441653,1.4301223794,0.9428003119|H,2.5769563 364,-0.4908015243,-1.123446726||Version=EM64W-G09RevC.01|State=1-A|HF= -234.6091105|RMSD=6.968e-009|RMSF=8.308e-006|Dipole=0.09301,-0.1632381 ,-0.0075655|Quadrupole=-0.0119706,0.8938449,-0.8818744,0.3346161,-0.45 22769,0.0239666|PG=C01 [X(C6H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 5 minutes 45.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 23:03:24 2012.