Entering Link 1 = C:\G09W\l1.exe PID= 2820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\moststable_DFT.ch k -------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40371 -0.35771 0.28352 C 0.53133 0.81657 -0.07634 C -1.83412 0.11059 0.40259 C 1.9984 0.4614 -0.18184 C 2.53702 -0.72655 -0.00375 C -2.81315 -0.25719 -0.39627 H -2.65611 -0.94855 -1.20383 H -3.8127 0.11495 -0.27579 H -2.02985 0.80605 1.20124 H -0.08394 -0.78813 1.22779 H -0.32993 -1.12752 -0.4759 H 0.20527 1.24228 -1.02141 H 0.41962 1.60088 0.66902 H 2.6385 1.29051 -0.43156 H 3.59513 -0.87777 -0.10255 H 1.95935 -1.59531 0.24548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 estimate D2E/DX2 ! ! R2 R(1,3) 1.5098 estimate D2E/DX2 ! ! R3 R(1,10) 1.0859 estimate D2E/DX2 ! ! R4 R(1,11) 1.0839 estimate D2E/DX2 ! ! R5 R(2,4) 1.5131 estimate D2E/DX2 ! ! R6 R(2,12) 1.0866 estimate D2E/DX2 ! ! R7 R(2,13) 1.0877 estimate D2E/DX2 ! ! R8 R(3,6) 1.316 estimate D2E/DX2 ! ! R9 R(3,9) 1.0769 estimate D2E/DX2 ! ! R10 R(4,5) 1.3165 estimate D2E/DX2 ! ! R11 R(4,14) 1.0768 estimate D2E/DX2 ! ! R12 R(5,15) 1.0734 estimate D2E/DX2 ! ! R13 R(5,16) 1.0726 estimate D2E/DX2 ! ! R14 R(6,7) 1.0746 estimate D2E/DX2 ! ! R15 R(6,8) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.874 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.0192 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.6171 estimate D2E/DX2 ! ! A4 A(3,1,10) 109.472 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.8795 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.9217 estimate D2E/DX2 ! ! A7 A(1,2,4) 115.1503 estimate D2E/DX2 ! ! A8 A(1,2,12) 108.6048 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.0606 estimate D2E/DX2 ! ! A10 A(4,2,12) 108.7998 estimate D2E/DX2 ! ! A11 A(4,2,13) 108.4565 estimate D2E/DX2 ! ! A12 A(12,2,13) 106.4205 estimate D2E/DX2 ! ! A13 A(1,3,6) 124.7671 estimate D2E/DX2 ! ! A14 A(1,3,9) 115.5295 estimate D2E/DX2 ! ! A15 A(6,3,9) 119.6974 estimate D2E/DX2 ! ! A16 A(2,4,5) 126.8033 estimate D2E/DX2 ! ! A17 A(2,4,14) 114.317 estimate D2E/DX2 ! ! A18 A(5,4,14) 118.8796 estimate D2E/DX2 ! ! A19 A(4,5,15) 121.197 estimate D2E/DX2 ! ! A20 A(4,5,16) 122.8164 estimate D2E/DX2 ! ! A21 A(15,5,16) 115.9866 estimate D2E/DX2 ! ! A22 A(3,6,7) 121.8197 estimate D2E/DX2 ! ! A23 A(3,6,8) 121.8529 estimate D2E/DX2 ! ! A24 A(7,6,8) 116.3272 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 178.3533 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -59.3913 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 56.1958 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 57.7686 estimate D2E/DX2 ! ! D5 D(10,1,2,12) -179.9759 estimate D2E/DX2 ! ! D6 D(10,1,2,13) -64.3888 estimate D2E/DX2 ! ! D7 D(11,1,2,4) -60.1619 estimate D2E/DX2 ! ! D8 D(11,1,2,12) 62.0935 estimate D2E/DX2 ! ! D9 D(11,1,2,13) 177.6807 estimate D2E/DX2 ! ! D10 D(2,1,3,6) 114.5183 estimate D2E/DX2 ! ! D11 D(2,1,3,9) -64.5855 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -125.1659 estimate D2E/DX2 ! ! D13 D(10,1,3,9) 55.7303 estimate D2E/DX2 ! ! D14 D(11,1,3,6) -6.8121 estimate D2E/DX2 ! ! D15 D(11,1,3,9) 174.0841 estimate D2E/DX2 ! ! D16 D(1,2,4,5) 0.2182 estimate D2E/DX2 ! ! D17 D(1,2,4,14) -179.8926 estimate D2E/DX2 ! ! D18 D(12,2,4,5) -121.9324 estimate D2E/DX2 ! ! D19 D(12,2,4,14) 57.9568 estimate D2E/DX2 ! ! D20 D(13,2,4,5) 122.6999 estimate D2E/DX2 ! ! D21 D(13,2,4,14) -57.4108 estimate D2E/DX2 ! ! D22 D(1,3,6,7) 0.9092 estimate D2E/DX2 ! ! D23 D(1,3,6,8) -179.2357 estimate D2E/DX2 ! ! D24 D(9,3,6,7) 179.9782 estimate D2E/DX2 ! ! D25 D(9,3,6,8) -0.1667 estimate D2E/DX2 ! ! D26 D(2,4,5,15) 179.9273 estimate D2E/DX2 ! ! D27 D(2,4,5,16) -0.0563 estimate D2E/DX2 ! ! D28 D(14,4,5,15) 0.0425 estimate D2E/DX2 ! ! D29 D(14,4,5,16) -179.9411 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 -0.403710 -0.357713 0.283518 2 6 0 0.531325 0.816573 -0.076343 3 6 0 -1.834116 0.110587 0.402594 4 6 0 1.998401 0.461403 -0.181835 5 6 0 2.537024 -0.726555 -0.003749 6 6 0 -2.813147 -0.257193 -0.396270 7 1 0 -2.656105 -0.948549 -1.203828 8 1 0 -3.812703 0.114954 -0.275790 9 1 0 -2.029850 0.806047 1.201244 10 1 0 -0.083943 -0.788131 1.227795 11 1 0 -0.329933 -1.127516 -0.475899 12 1 0 0.205267 1.242280 -1.021409 13 1 0 0.419623 1.600875 0.669021 14 1 0 2.638503 1.290514 -0.431564 15 1 0 3.595127 -0.877771 -0.102546 16 1 0 1.959349 -1.595311 0.245481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543612 0.000000 3 C 1.509816 2.514579 0.000000 4 C 2.580241 1.513138 3.892662 0.000000 5 C 2.977664 2.531667 4.469092 1.316462 0.000000 6 C 2.505514 3.527155 1.316035 4.869636 5.385044 7 H 2.763073 3.813999 2.092374 4.969594 5.334610 8 H 3.486757 4.404842 2.091658 5.822181 6.411019 9 H 2.200201 2.862159 1.076948 4.272996 4.965602 10 H 1.085895 2.157407 2.133484 2.807944 2.896542 11 H 1.083861 2.163537 2.137104 2.834127 2.933111 12 H 2.152595 1.086595 2.732690 2.128375 3.216990 13 H 2.159296 1.087739 2.715011 2.124828 3.217597 14 H 3.533136 2.188835 4.700251 1.076810 2.064434 15 H 4.050952 3.501196 5.541543 2.085476 1.073411 16 H 2.667798 2.821348 4.162349 2.100999 1.072642 6 7 8 9 10 6 C 0.000000 7 H 1.074609 0.000000 8 H 1.073369 1.824832 0.000000 9 H 2.072699 3.042231 2.416154 0.000000 10 H 3.219943 3.543239 4.120677 2.515683 0.000000 11 H 2.632519 2.443970 3.703169 3.072652 1.754498 12 H 3.427834 3.608387 4.239209 3.182174 3.043867 13 H 3.877895 4.412169 4.584017 2.629626 2.504628 14 H 5.667197 5.800230 6.559288 4.969334 3.806041 15 H 6.444949 6.347893 7.476060 6.014606 3.913234 16 H 4.997912 4.880699 6.042625 4.753284 2.406558 11 12 13 14 15 11 H 0.000000 12 H 2.489971 0.000000 13 H 3.052343 1.741291 0.000000 14 H 3.828896 2.504172 2.496205 0.000000 15 H 3.950679 4.102448 4.101565 2.392664 0.000000 16 H 2.445411 3.568436 3.572919 3.040991 1.819823 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 -0.403710 -0.357713 0.283518 2 6 0 0.531325 0.816573 -0.076343 3 6 0 -1.834116 0.110587 0.402594 4 6 0 1.998401 0.461403 -0.181835 5 6 0 2.537024 -0.726555 -0.003749 6 6 0 -2.813147 -0.257193 -0.396270 7 1 0 -2.656105 -0.948549 -1.203828 8 1 0 -3.812703 0.114954 -0.275790 9 1 0 -2.029850 0.806047 1.201244 10 1 0 -0.083943 -0.788131 1.227795 11 1 0 -0.329933 -1.127516 -0.475899 12 1 0 0.205267 1.242280 -1.021409 13 1 0 0.419623 1.600875 0.669021 14 1 0 2.638503 1.290514 -0.431564 15 1 0 3.595127 -0.877771 -0.102546 16 1 0 1.959349 -1.595311 0.245481 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5487451 1.5419783 1.4521359 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.3704813246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19751963. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608648861 A.U. after 13 cycles Convg = 0.6366D-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 -- -10.18504 -10.18290 -10.18227 -10.18187 -10.16978 Alpha occ. eigenvalues -- -10.16860 -0.81088 -0.76973 -0.70961 -0.64118 Alpha occ. eigenvalues -- -0.55786 -0.53953 -0.47789 -0.46290 -0.43271 Alpha occ. eigenvalues -- -0.42608 -0.39987 -0.35889 -0.35813 -0.34339 Alpha occ. eigenvalues -- -0.32713 -0.25535 -0.25228 Alpha virt. eigenvalues -- 0.02887 0.03210 0.10789 0.12402 0.13111 Alpha virt. eigenvalues -- 0.14210 0.15471 0.17349 0.18870 0.19392 Alpha virt. eigenvalues -- 0.20197 0.21840 0.23091 0.30303 0.31121 Alpha virt. eigenvalues -- 0.37764 0.38051 0.49784 0.50603 0.53029 Alpha virt. eigenvalues -- 0.54920 0.56510 0.57281 0.62428 0.63917 Alpha virt. eigenvalues -- 0.65517 0.67425 0.68268 0.68332 0.70514 Alpha virt. eigenvalues -- 0.71464 0.76490 0.84005 0.86258 0.87122 Alpha virt. eigenvalues -- 0.88057 0.89819 0.90701 0.91607 0.94429 Alpha virt. eigenvalues -- 0.95248 0.96959 0.99082 1.04523 1.08556 Alpha virt. eigenvalues -- 1.12678 1.16617 1.21612 1.25560 1.35491 Alpha virt. eigenvalues -- 1.43984 1.48036 1.51075 1.60710 1.64520 Alpha virt. eigenvalues -- 1.70632 1.73296 1.78699 1.88529 1.90044 Alpha virt. eigenvalues -- 1.92559 1.93874 1.98842 2.03059 2.06149 Alpha virt. eigenvalues -- 2.11028 2.14613 2.18086 2.25610 2.32352 Alpha virt. eigenvalues -- 2.34312 2.37608 2.47285 2.49037 2.49274 Alpha virt. eigenvalues -- 2.55930 2.61277 2.78804 2.81347 2.93137 Alpha virt. eigenvalues -- 2.94835 4.11439 4.14106 4.20469 4.28104 Alpha virt. eigenvalues -- 4.39546 4.54763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019979 0.368669 0.394515 -0.037728 -0.008251 -0.033433 2 C 0.368669 5.051795 -0.043340 0.378970 -0.044605 -0.002555 3 C 0.394515 -0.043340 4.759190 0.003974 0.000500 0.696331 4 C -0.037728 0.378970 0.003974 4.771887 0.705197 0.000013 5 C -0.008251 -0.044605 0.000500 0.705197 4.992932 -0.000002 6 C -0.033433 -0.002555 0.696331 0.000013 -0.000002 4.994091 7 H -0.013618 0.000256 -0.035239 -0.000014 -0.000001 0.370498 8 H 0.005343 -0.000104 -0.024947 0.000003 0.000000 0.366689 9 H -0.056880 -0.001919 0.368271 -0.000031 0.000000 -0.049099 10 H 0.368475 -0.041776 -0.033307 -0.002274 0.001993 0.001594 11 H 0.371270 -0.035060 -0.038217 -0.002234 0.001946 -0.006756 12 H -0.037897 0.363642 0.000290 -0.033008 0.000491 0.002006 13 H -0.040368 0.366007 -0.002432 -0.034309 0.000752 0.000170 14 H 0.004089 -0.052235 -0.000122 0.366852 -0.049647 -0.000001 15 H -0.000043 0.006003 -0.000006 -0.024179 0.365785 0.000000 16 H 0.006728 -0.015997 -0.000019 -0.034378 0.369746 -0.000002 7 8 9 10 11 12 1 C -0.013618 0.005343 -0.056880 0.368475 0.371270 -0.037897 2 C 0.000256 -0.000104 -0.001919 -0.041776 -0.035060 0.363642 3 C -0.035239 -0.024947 0.368271 -0.033307 -0.038217 0.000290 4 C -0.000014 0.000003 -0.000031 -0.002274 -0.002234 -0.033008 5 C -0.000001 0.000000 0.000000 0.001993 0.001946 0.000491 6 C 0.370498 0.366689 -0.049099 0.001594 -0.006756 0.002006 7 H 0.575087 -0.045655 0.006654 0.000187 0.007067 0.000132 8 H -0.045655 0.570847 -0.008985 -0.000228 0.000050 -0.000065 9 H 0.006654 -0.008985 0.611194 -0.002561 0.005442 -0.000144 10 H 0.000187 -0.000228 -0.002561 0.595804 -0.039012 0.006327 11 H 0.007067 0.000050 0.005442 -0.039012 0.588111 -0.006038 12 H 0.000132 -0.000065 -0.000144 0.006327 -0.006038 0.589858 13 H 0.000027 0.000004 0.004158 -0.005643 0.005864 -0.039468 14 H 0.000000 0.000000 0.000002 -0.000003 -0.000001 -0.001115 15 H 0.000000 0.000000 0.000000 -0.000024 -0.000022 -0.000158 16 H 0.000001 0.000000 0.000006 0.001712 0.001616 0.000217 13 14 15 16 1 C -0.040368 0.004089 -0.000043 0.006728 2 C 0.366007 -0.052235 0.006003 -0.015997 3 C -0.002432 -0.000122 -0.000006 -0.000019 4 C -0.034309 0.366852 -0.024179 -0.034378 5 C 0.000752 -0.049647 0.365785 0.369746 6 C 0.000170 -0.000001 0.000000 -0.000002 7 H 0.000027 0.000000 0.000000 0.000001 8 H 0.000004 0.000000 0.000000 0.000000 9 H 0.004158 0.000002 0.000000 0.000006 10 H -0.005643 -0.000003 -0.000024 0.001712 11 H 0.005864 -0.000001 -0.000022 0.001616 12 H -0.039468 -0.001115 -0.000158 0.000217 13 H 0.600656 -0.001222 -0.000166 0.000228 14 H -0.001222 0.613091 -0.009779 0.006622 15 H -0.000166 -0.009779 0.573097 -0.046316 16 H 0.000228 0.006622 -0.046316 0.570894 Mulliken atomic charges: 1 1 C -0.310851 2 C -0.297753 3 C -0.045441 4 C -0.058740 5 C -0.336836 6 C -0.339544 7 H 0.134618 8 H 0.137050 9 H 0.123894 10 H 0.148737 11 H 0.145973 12 H 0.154931 13 H 0.145741 14 H 0.123468 15 H 0.135809 16 H 0.138944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016141 2 C 0.002919 3 C 0.078453 4 C 0.064728 5 C -0.062083 6 C -0.067876 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 848.9287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0436 Y= 0.3071 Z= 0.0773 Tot= 0.3196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9719 YY= -37.2656 ZZ= -38.7310 XY= -0.1537 XZ= -0.0976 YZ= 0.6873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0176 YY= 0.7239 ZZ= -0.7415 XY= -0.1537 XZ= -0.0976 YZ= 0.6873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8325 YYY= 0.3261 ZZZ= 0.7206 XYY= 3.5365 XXY= 2.4137 XXZ= -2.6552 XZZ= -3.3187 YZZ= 0.5946 YYZ= 0.0291 XYZ= -3.9458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.4200 YYYY= -143.7971 ZZZZ= -81.3717 XXXY= -10.7716 XXXZ= -1.0975 YYYX= 0.2218 YYYZ= 0.9872 ZZZX= 0.3428 ZZZY= 1.1065 XXYY= -180.6349 XXZZ= -179.9298 YYZZ= -36.3059 XXYZ= 4.5968 YYXZ= 0.6352 ZZXY= 1.8688 N-N= 2.153704813246D+02 E-N=-9.729397616403D+02 KE= 2.324953320140D+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 -0.005281389 0.014648242 -0.001970785 2 6 0.006115690 -0.014448952 0.002764356 3 6 0.019718243 -0.003526164 0.005035568 4 6 -0.016588866 0.012523723 -0.000519892 5 6 0.005654921 -0.009801483 0.001306870 6 6 -0.009660255 -0.002445363 -0.006266005 7 1 0.001491974 -0.006515272 -0.007458219 8 1 -0.009401456 0.003416338 0.000910897 9 1 -0.002162299 0.006789621 0.007399291 10 1 0.003072569 -0.004075468 0.006904073 11 1 0.000550193 -0.006536367 -0.005182308 12 1 -0.002630217 0.004763166 -0.006506027 13 1 -0.001210661 0.007080528 0.004460104 14 1 0.006310835 0.007767203 -0.002402177 15 1 0.009706205 -0.001503312 -0.000876975 16 1 -0.005685486 -0.008136440 0.002401229 ------------------------------------------------------------------- Cartesian Forces: Max 0.019718243 RMS 0.007258016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022405354 RMS 0.005291986 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. Eigenvalues --- 0.00230 0.00592 0.00636 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04254 0.05301 0.05429 0.09045 0.09738 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28201 0.31037 0.31369 Eigenvalues --- 0.35075 0.35209 0.35291 0.35532 0.36366 Eigenvalues --- 0.36383 0.36654 0.36802 0.36808 0.36898 Eigenvalues --- 0.62821 0.629301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.22480287D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02162769 RMS(Int)= 0.00009217 Iteration 2 RMS(Cart)= 0.00010398 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91700 -0.00048 0.00000 -0.00166 -0.00166 2.91534 R2 2.85314 -0.00073 0.00000 -0.00228 -0.00228 2.85086 R3 2.05204 0.00852 0.00000 0.02386 0.02386 2.07591 R4 2.04820 0.00831 0.00000 0.02312 0.02312 2.07132 R5 2.85942 -0.00078 0.00000 -0.00247 -0.00247 2.85694 R6 2.05337 0.00831 0.00000 0.02333 0.02333 2.07670 R7 2.05553 0.00829 0.00000 0.02335 0.02335 2.07887 R8 2.48695 0.02241 0.00000 0.03537 0.03537 2.52231 R9 2.03514 0.01026 0.00000 0.02790 0.02790 2.06303 R10 2.48775 0.02189 0.00000 0.03461 0.03461 2.52236 R11 2.03488 0.01029 0.00000 0.02795 0.02795 2.06283 R12 2.02845 0.00986 0.00000 0.02649 0.02649 2.05494 R13 2.02700 0.01021 0.00000 0.02736 0.02736 2.05436 R14 2.03072 0.01002 0.00000 0.02702 0.02702 2.05774 R15 2.02837 0.01004 0.00000 0.02697 0.02697 2.05534 A1 1.93512 0.00315 0.00000 0.01719 0.01715 1.95227 A2 1.90274 -0.00118 0.00000 -0.00607 -0.00610 1.89664 A3 1.91318 -0.00030 0.00000 0.00172 0.00168 1.91486 A4 1.91065 -0.00048 0.00000 0.00068 0.00068 1.91133 A5 1.91776 -0.00116 0.00000 -0.00329 -0.00336 1.91440 A6 1.88359 -0.00012 0.00000 -0.01103 -0.01105 1.87254 A7 2.00975 0.00143 0.00000 0.01014 0.01009 2.01984 A8 1.89551 0.00002 0.00000 0.00247 0.00245 1.89796 A9 1.90347 0.00009 0.00000 0.00296 0.00293 1.90640 A10 1.89891 -0.00040 0.00000 0.00005 0.00000 1.89891 A11 1.89292 -0.00046 0.00000 -0.00045 -0.00050 1.89242 A12 1.85739 -0.00086 0.00000 -0.01748 -0.01748 1.83991 A13 2.17760 0.00168 0.00000 0.00750 0.00750 2.18510 A14 2.01637 -0.00049 0.00000 -0.00159 -0.00160 2.01477 A15 2.08911 -0.00120 0.00000 -0.00594 -0.00594 2.08318 A16 2.21314 0.00067 0.00000 0.00299 0.00299 2.21613 A17 1.99521 -0.00008 0.00000 0.00005 0.00005 1.99526 A18 2.07484 -0.00059 0.00000 -0.00304 -0.00304 2.07180 A19 2.11529 0.00032 0.00000 0.00194 0.00194 2.11722 A20 2.14355 -0.00039 0.00000 -0.00238 -0.00238 2.14117 A21 2.02435 0.00007 0.00000 0.00045 0.00045 2.02479 A22 2.12616 -0.00022 0.00000 -0.00133 -0.00133 2.12482 A23 2.12673 0.00034 0.00000 0.00205 0.00205 2.12879 A24 2.03029 -0.00012 0.00000 -0.00072 -0.00072 2.02957 D1 3.11285 0.00004 0.00000 -0.00312 -0.00315 3.10971 D2 -1.03657 0.00053 0.00000 0.00587 0.00586 -1.03071 D3 0.98080 -0.00042 0.00000 -0.01194 -0.01198 0.96882 D4 1.00825 -0.00057 0.00000 -0.01080 -0.01079 0.99747 D5 -3.14117 -0.00008 0.00000 -0.00180 -0.00178 3.14023 D6 -1.12380 -0.00104 0.00000 -0.01962 -0.01962 -1.14342 D7 -1.05002 0.00045 0.00000 0.00510 0.00511 -1.04491 D8 1.08374 0.00094 0.00000 0.01410 0.01412 1.09786 D9 3.10111 -0.00002 0.00000 -0.00372 -0.00372 3.09739 D10 1.99872 0.00033 0.00000 0.01253 0.01251 2.01123 D11 -1.12723 0.00038 0.00000 0.01497 0.01496 -1.11227 D12 -2.18456 0.00054 0.00000 0.01630 0.01631 -2.16824 D13 0.97268 0.00059 0.00000 0.01875 0.01876 0.99144 D14 -0.11889 -0.00059 0.00000 0.00129 0.00129 -0.11760 D15 3.03834 -0.00054 0.00000 0.00374 0.00374 3.04208 D16 0.00381 -0.00004 0.00000 -0.00289 -0.00289 0.00092 D17 -3.13972 -0.00003 0.00000 -0.00241 -0.00241 3.14106 D18 -2.12812 -0.00076 0.00000 -0.01323 -0.01322 -2.14135 D19 1.01154 -0.00075 0.00000 -0.01275 -0.01274 0.99879 D20 2.14152 0.00071 0.00000 0.00766 0.00766 2.14917 D21 -1.00201 0.00072 0.00000 0.00814 0.00814 -0.99387 D22 0.01587 0.00010 0.00000 0.00327 0.00327 0.01914 D23 -3.12825 0.00009 0.00000 0.00307 0.00307 -3.12519 D24 3.14121 0.00005 0.00000 0.00077 0.00078 -3.14120 D25 -0.00291 0.00004 0.00000 0.00057 0.00057 -0.00234 D26 3.14032 0.00001 0.00000 0.00050 0.00050 3.14083 D27 -0.00098 -0.00002 0.00000 -0.00055 -0.00055 -0.00153 D28 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D29 -3.14056 -0.00003 0.00000 -0.00105 -0.00105 3.14157 Item Value Threshold Converged? Maximum Force 0.022405 0.000450 NO RMS Force 0.005292 0.000300 NO Maximum Displacement 0.075437 0.001800 NO RMS Displacement 0.021602 0.001200 NO Predicted change in Energy=-2.139214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407243 -0.346412 0.276825 2 6 0 0.539947 0.819324 -0.075196 3 6 0 -1.839296 0.111465 0.401206 4 6 0 2.006060 0.465254 -0.179006 5 6 0 2.556039 -0.737743 -0.000271 6 6 0 -2.839994 -0.266684 -0.397020 7 1 0 -2.687041 -0.971529 -1.212813 8 1 0 -3.852622 0.108818 -0.268395 9 1 0 -2.036608 0.820284 1.207726 10 1 0 -0.080247 -0.790600 1.226837 11 1 0 -0.334246 -1.126496 -0.489702 12 1 0 0.214747 1.263742 -1.026199 13 1 0 0.427007 1.616827 0.674095 14 1 0 2.655060 1.306491 -0.429436 15 1 0 3.628362 -0.889112 -0.098816 16 1 0 1.971190 -1.619136 0.250586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542734 0.000000 3 C 1.508608 2.527612 0.000000 4 C 2.586622 1.511830 3.904943 0.000000 5 C 3.001827 2.548470 4.494587 1.334776 0.000000 6 C 2.525609 3.564686 1.334750 4.905864 5.431067 7 H 2.794150 3.861966 2.120520 5.015805 5.386540 8 H 3.517831 4.453853 2.121757 5.870195 6.469892 9 H 2.209657 2.878285 1.091710 4.288617 4.997911 10 H 1.098524 2.161432 2.142345 2.811805 2.908367 11 H 1.096094 2.173072 2.142765 2.847320 2.957097 12 H 2.162716 1.098940 2.753966 2.136380 3.246555 13 H 2.169817 1.100093 2.734358 2.132442 3.245235 14 H 3.550858 2.199209 4.724118 1.091602 2.091143 15 H 4.089222 3.529535 5.580902 2.114853 1.087428 16 H 2.697677 2.846169 4.187777 2.128485 1.087121 6 7 8 9 10 6 C 0.000000 7 H 1.088908 0.000000 8 H 1.087641 1.848690 0.000000 9 H 2.098128 3.081018 2.446022 0.000000 10 H 3.244627 3.574913 4.156379 2.534297 0.000000 11 H 2.650781 2.466283 3.735499 3.093420 1.767441 12 H 3.474121 3.667648 4.295534 3.202449 3.063253 13 H 3.920229 4.467360 4.634394 2.643604 2.521614 14 H 5.715903 5.860128 6.618934 4.992839 3.823995 15 H 6.505072 6.413431 7.549155 6.059783 3.939650 16 H 5.039446 4.925449 6.096881 4.788458 2.418250 11 12 13 14 15 11 H 0.000000 12 H 2.510471 0.000000 13 H 3.075671 1.749493 0.000000 14 H 3.854738 2.512584 2.505655 0.000000 15 H 3.988910 4.140964 4.138333 2.424314 0.000000 16 H 2.470983 3.609191 3.610446 3.080487 1.844244 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 -0.407027 -0.344055 0.279914 2 6 0 0.540257 0.818729 -0.081492 3 6 0 -1.838714 0.115354 0.402848 4 6 0 2.006077 0.463253 -0.184629 5 6 0 2.555728 -0.738711 0.001895 6 6 0 -2.840580 -0.267943 -0.391448 7 1 0 -2.688968 -0.978591 -1.202443 8 1 0 -3.852875 0.108928 -0.264211 9 1 0 -2.034694 0.829931 1.204598 10 1 0 -0.079049 -0.781691 1.232626 11 1 0 -0.335343 -1.129556 -0.481186 12 1 0 0.214074 1.256587 -1.035198 13 1 0 0.428617 1.621545 0.662301 14 1 0 2.655149 1.302401 -0.441788 15 1 0 3.627857 -0.891271 -0.096916 16 1 0 1.970789 -1.618042 0.259684 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4002705 1.5205374 1.4308340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.7799732250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19751963. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610710527 A.U. after 11 cycles Convg = 0.4773D-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 -0.001599486 0.003337470 -0.000789766 2 6 0.001623409 -0.003868208 0.000575168 3 6 0.001269934 -0.001457970 -0.001008196 4 6 -0.001786611 -0.000377994 0.000299827 5 6 0.000181928 0.000764348 -0.000143968 6 6 0.000377343 0.000530228 0.000950642 7 1 0.000293260 0.000201982 0.000279651 8 1 0.000542025 -0.000112589 0.000266456 9 1 -0.000693947 0.000198234 -0.000300137 10 1 0.000184894 -0.000723444 0.000289976 11 1 0.000309920 -0.000559913 -0.000050681 12 1 -0.000141119 0.000890139 -0.000264930 13 1 -0.000259919 0.000843553 -0.000005859 14 1 0.000286709 -0.000471854 0.000021932 15 1 -0.000440622 0.000335809 -0.000011971 16 1 -0.000147719 0.000470210 -0.000108143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868208 RMS 0.000991325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002021608 RMS 0.000579409 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= -2.06D-03 DEPred=-2.14D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3657D-01 Trust test= 9.64D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00635 0.01681 0.01706 Eigenvalues --- 0.03194 0.03194 0.03199 0.03200 0.03670 Eigenvalues --- 0.04128 0.05205 0.05373 0.09206 0.09852 Eigenvalues --- 0.12746 0.13173 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21815 0.21970 Eigenvalues --- 0.22000 0.22008 0.28026 0.30506 0.31249 Eigenvalues --- 0.34694 0.35140 0.35260 0.35496 0.36361 Eigenvalues --- 0.36431 0.36683 0.36805 0.36872 0.37942 Eigenvalues --- 0.62862 0.669291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.59454318D-05 EMin= 2.30007381D-03 Quartic linear search produced a step of -0.01006. Iteration 1 RMS(Cart)= 0.01023773 RMS(Int)= 0.00003910 Iteration 2 RMS(Cart)= 0.00006508 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91534 -0.00158 0.00002 -0.00559 -0.00557 2.90978 R2 2.85086 -0.00188 0.00002 -0.00599 -0.00597 2.84489 R3 2.07591 0.00060 -0.00024 0.00240 0.00216 2.07807 R4 2.07132 0.00046 -0.00023 0.00197 0.00174 2.07306 R5 2.85694 -0.00202 0.00002 -0.00652 -0.00650 2.85045 R6 2.07670 0.00063 -0.00023 0.00248 0.00224 2.07894 R7 2.07887 0.00063 -0.00023 0.00250 0.00227 2.08114 R8 2.52231 -0.00197 -0.00036 -0.00203 -0.00238 2.51993 R9 2.06303 0.00003 -0.00028 0.00093 0.00065 2.06368 R10 2.52236 -0.00162 -0.00035 -0.00149 -0.00184 2.52052 R11 2.06283 -0.00020 -0.00028 0.00031 0.00003 2.06286 R12 2.05494 -0.00048 -0.00027 -0.00049 -0.00075 2.05419 R13 2.05436 -0.00033 -0.00028 -0.00004 -0.00032 2.05404 R14 2.05774 -0.00030 -0.00027 0.00002 -0.00025 2.05749 R15 2.05534 -0.00051 -0.00027 -0.00056 -0.00083 2.05451 A1 1.95227 0.00067 -0.00017 0.00492 0.00474 1.95700 A2 1.89664 -0.00009 0.00006 -0.00055 -0.00049 1.89616 A3 1.91486 -0.00015 -0.00002 0.00027 0.00024 1.91510 A4 1.91133 -0.00022 -0.00001 -0.00083 -0.00084 1.91048 A5 1.91440 -0.00005 0.00003 0.00160 0.00163 1.91603 A6 1.87254 -0.00020 0.00011 -0.00589 -0.00578 1.86676 A7 2.01984 -0.00008 -0.00010 0.00124 0.00114 2.02098 A8 1.89796 0.00031 -0.00002 0.00299 0.00296 1.90092 A9 1.90640 0.00012 -0.00003 0.00100 0.00097 1.90737 A10 1.89891 -0.00004 0.00000 0.00047 0.00046 1.89938 A11 1.89242 0.00007 0.00001 0.00066 0.00066 1.89309 A12 1.83991 -0.00041 0.00018 -0.00724 -0.00707 1.83284 A13 2.18510 0.00005 -0.00008 0.00045 0.00037 2.18547 A14 2.01477 0.00076 0.00002 0.00468 0.00470 2.01947 A15 2.08318 -0.00080 0.00006 -0.00509 -0.00503 2.07814 A16 2.21613 -0.00003 -0.00003 -0.00003 -0.00006 2.21606 A17 1.99526 0.00055 0.00000 0.00335 0.00335 1.99861 A18 2.07180 -0.00052 0.00003 -0.00332 -0.00329 2.06851 A19 2.11722 -0.00011 -0.00002 -0.00064 -0.00066 2.11656 A20 2.14117 -0.00034 0.00002 -0.00216 -0.00213 2.13903 A21 2.02479 0.00045 0.00000 0.00280 0.00280 2.02759 A22 2.12482 -0.00025 0.00001 -0.00161 -0.00160 2.12322 A23 2.12879 -0.00019 -0.00002 -0.00110 -0.00112 2.12766 A24 2.02957 0.00044 0.00001 0.00271 0.00271 2.03229 D1 3.10971 -0.00007 0.00003 -0.00555 -0.00552 3.10419 D2 -1.03071 0.00006 -0.00006 -0.00168 -0.00174 -1.03245 D3 0.96882 -0.00020 0.00012 -0.00812 -0.00800 0.96082 D4 0.99747 -0.00017 0.00011 -0.00727 -0.00716 0.99031 D5 3.14023 -0.00004 0.00002 -0.00339 -0.00337 3.13686 D6 -1.14342 -0.00030 0.00020 -0.00983 -0.00964 -1.15306 D7 -1.04491 0.00021 -0.00005 -0.00002 -0.00007 -1.04498 D8 1.09786 0.00034 -0.00014 0.00385 0.00371 1.10157 D9 3.09739 0.00008 0.00004 -0.00259 -0.00255 3.09484 D10 2.01123 0.00015 -0.00013 0.01961 0.01949 2.03072 D11 -1.11227 0.00011 -0.00015 0.01696 0.01681 -1.09546 D12 -2.16824 0.00033 -0.00016 0.02154 0.02138 -2.14686 D13 0.99144 0.00029 -0.00019 0.01889 0.01870 1.01014 D14 -0.11760 -0.00008 -0.00001 0.01485 0.01483 -0.10277 D15 3.04208 -0.00012 -0.00004 0.01220 0.01215 3.05423 D16 0.00092 0.00005 0.00003 -0.00031 -0.00028 0.00064 D17 3.14106 0.00005 0.00002 -0.00055 -0.00053 3.14053 D18 -2.14135 -0.00027 0.00013 -0.00551 -0.00538 -2.14673 D19 0.99879 -0.00027 0.00013 -0.00576 -0.00563 0.99316 D20 2.14917 0.00020 -0.00008 0.00242 0.00234 2.15152 D21 -0.99387 0.00020 -0.00008 0.00217 0.00209 -0.99178 D22 0.01914 -0.00007 -0.00003 -0.00256 -0.00259 0.01655 D23 -3.12519 -0.00015 -0.00003 -0.00502 -0.00504 -3.13023 D24 -3.14120 -0.00001 -0.00001 0.00028 0.00027 -3.14092 D25 -0.00234 -0.00009 -0.00001 -0.00217 -0.00218 -0.00452 D26 3.14083 0.00000 -0.00001 0.00009 0.00009 3.14092 D27 -0.00153 0.00002 0.00001 0.00058 0.00058 -0.00095 D28 0.00074 0.00001 0.00000 0.00035 0.00035 0.00109 D29 3.14157 0.00003 0.00001 0.00083 0.00084 -3.14077 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.025363 0.001800 NO RMS Displacement 0.010240 0.001200 NO Predicted change in Energy=-4.864554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407338 -0.340948 0.267322 2 6 0 0.543189 0.820809 -0.075846 3 6 0 -1.836411 0.114681 0.395894 4 6 0 2.005661 0.464942 -0.174741 5 6 0 2.552029 -0.738916 0.002010 6 6 0 -2.840985 -0.273335 -0.390535 7 1 0 -2.690313 -0.984951 -1.200678 8 1 0 -3.853466 0.098928 -0.255216 9 1 0 -2.035261 0.830239 1.196529 10 1 0 -0.080694 -0.794326 1.214434 11 1 0 -0.333648 -1.119320 -0.502188 12 1 0 0.223260 1.274708 -1.025532 13 1 0 0.428283 1.618563 0.674639 14 1 0 2.660231 1.303446 -0.419848 15 1 0 3.624127 -0.891411 -0.092760 16 1 0 1.962448 -1.618616 0.246938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539787 0.000000 3 C 1.505450 2.526589 0.000000 4 C 2.582139 1.508392 3.899978 0.000000 5 C 2.997769 2.544453 4.488003 1.333804 0.000000 6 C 2.521901 3.570548 1.333490 4.907301 5.427288 7 H 2.789577 3.870600 2.118344 5.020648 5.384156 8 H 3.513166 4.459132 2.119599 5.871100 6.465176 9 H 2.210258 2.875315 1.092055 4.282859 4.993231 10 H 1.099667 2.159331 2.139823 2.805075 2.899012 11 H 1.097014 2.171338 2.141870 2.844200 2.953989 12 H 2.163208 1.100128 2.758325 2.134601 3.245565 13 H 2.168837 1.101292 2.732801 2.130824 3.243522 14 H 3.547705 2.198441 4.722117 1.091616 2.088280 15 H 4.084774 3.524793 5.573911 2.113256 1.087029 16 H 2.692348 2.840648 4.178258 2.126240 1.086954 6 7 8 9 10 6 C 0.000000 7 H 1.088775 0.000000 8 H 1.087202 1.849761 0.000000 9 H 2.094240 3.077436 2.438903 0.000000 10 H 3.235206 3.560788 4.146272 2.541626 0.000000 11 H 2.648565 2.461669 3.732860 3.095466 1.765332 12 H 3.491311 3.691292 4.312254 3.199379 3.064431 13 H 3.924537 4.474454 4.637596 2.638726 2.524375 14 H 5.722803 5.871522 6.626176 4.988411 3.818926 15 H 6.501413 6.411582 7.544638 6.054340 3.929871 16 H 5.028829 4.913787 6.084979 4.783335 2.406228 11 12 13 14 15 11 H 0.000000 12 H 2.513048 0.000000 13 H 3.075950 1.746669 0.000000 14 H 3.852257 2.511276 2.505752 0.000000 15 H 3.985418 4.138604 4.135492 2.419397 0.000000 16 H 2.466281 3.607670 3.607758 3.077329 1.845373 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 -0.407482 -0.337148 0.272368 2 6 0 0.544246 0.819029 -0.085979 3 6 0 -1.835689 0.122107 0.397613 4 6 0 2.006043 0.459831 -0.182785 5 6 0 2.550897 -0.742656 0.007460 6 6 0 -2.842001 -0.273727 -0.382673 7 1 0 -2.693582 -0.995143 -1.184522 8 1 0 -3.853730 0.101628 -0.250302 9 1 0 -2.032294 0.847425 1.189979 10 1 0 -0.080100 -0.779727 1.224320 11 1 0 -0.336083 -1.124719 -0.487944 12 1 0 0.223575 1.262088 -1.040521 13 1 0 0.431632 1.625816 0.655140 14 1 0 2.661484 1.294385 -0.438801 15 1 0 3.622628 -0.897866 -0.087064 16 1 0 1.960385 -1.618503 0.263691 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4453026 1.5231702 1.4315988 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.9687161550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19751963. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610772855 A.U. after 10 cycles Convg = 0.5094D-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 -0.000354219 0.001032942 -0.000143497 2 6 0.000422290 -0.000983268 0.000231068 3 6 0.000402304 -0.000305317 -0.000094796 4 6 -0.000351377 0.000210864 -0.000037462 5 6 0.000237785 -0.000161005 0.000004030 6 6 -0.000284363 -0.000107641 0.000088187 7 1 0.000034996 0.000175298 0.000114808 8 1 0.000241394 -0.000080163 0.000061507 9 1 -0.000095528 0.000036810 -0.000232654 10 1 0.000021518 -0.000244090 -0.000005333 11 1 0.000017817 -0.000058411 0.000078898 12 1 -0.000037486 0.000222541 0.000032253 13 1 -0.000098414 0.000175785 -0.000079096 14 1 0.000000699 -0.000219123 0.000027434 15 1 -0.000246041 0.000100909 0.000012304 16 1 0.000088624 0.000203869 -0.000057650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032942 RMS 0.000271842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000397124 RMS 0.000137025 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= -6.23D-05 DEPred=-4.86D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 5.07D-02 DXNew= 5.6603D-01 1.5213D-01 Trust test= 1.28D+00 RLast= 5.07D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00232 0.00524 0.00592 0.01677 0.01695 Eigenvalues --- 0.03159 0.03194 0.03194 0.03206 0.03651 Eigenvalues --- 0.04092 0.04734 0.05331 0.09223 0.09872 Eigenvalues --- 0.12795 0.13171 0.15458 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.21112 0.21973 Eigenvalues --- 0.22000 0.22144 0.27847 0.31039 0.31253 Eigenvalues --- 0.34816 0.35145 0.35259 0.35540 0.36371 Eigenvalues --- 0.36449 0.36686 0.36806 0.36869 0.37560 Eigenvalues --- 0.62861 0.675331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.91523788D-06. DIIS coeffs: 1.40143 -0.40143 Iteration 1 RMS(Cart)= 0.01045666 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00007508 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90978 -0.00037 -0.00224 -0.00020 -0.00244 2.90734 R2 2.84489 -0.00037 -0.00240 0.00006 -0.00234 2.84255 R3 2.07807 0.00010 0.00087 -0.00001 0.00086 2.07893 R4 2.07306 -0.00001 0.00070 -0.00034 0.00035 2.07341 R5 2.85045 -0.00029 -0.00261 0.00057 -0.00204 2.84841 R6 2.07894 0.00007 0.00090 -0.00015 0.00075 2.07969 R7 2.08114 0.00008 0.00091 -0.00011 0.00080 2.08194 R8 2.51993 -0.00014 -0.00096 0.00072 -0.00024 2.51969 R9 2.06368 -0.00013 0.00026 -0.00043 -0.00017 2.06351 R10 2.52052 -0.00010 -0.00074 0.00065 -0.00009 2.52043 R11 2.06286 -0.00018 0.00001 -0.00042 -0.00041 2.06244 R12 2.05419 -0.00026 -0.00030 -0.00052 -0.00082 2.05337 R13 2.05404 -0.00022 -0.00013 -0.00051 -0.00063 2.05341 R14 2.05749 -0.00019 -0.00010 -0.00041 -0.00052 2.05697 R15 2.05451 -0.00024 -0.00033 -0.00044 -0.00077 2.05374 A1 1.95700 0.00040 0.00190 0.00203 0.00393 1.96093 A2 1.89616 -0.00009 -0.00020 -0.00010 -0.00030 1.89586 A3 1.91510 -0.00003 0.00010 0.00036 0.00045 1.91555 A4 1.91048 -0.00010 -0.00034 0.00004 -0.00030 1.91019 A5 1.91603 -0.00015 0.00065 -0.00126 -0.00061 1.91542 A6 1.86676 -0.00005 -0.00232 -0.00122 -0.00354 1.86322 A7 2.02098 0.00017 0.00046 0.00160 0.00205 2.02302 A8 1.90092 0.00002 0.00119 -0.00039 0.00080 1.90173 A9 1.90737 -0.00004 0.00039 -0.00026 0.00013 1.90750 A10 1.89938 -0.00007 0.00019 -0.00029 -0.00011 1.89927 A11 1.89309 -0.00001 0.00027 0.00044 0.00071 1.89379 A12 1.83284 -0.00010 -0.00284 -0.00140 -0.00423 1.82861 A13 2.18547 0.00015 0.00015 0.00090 0.00105 2.18652 A14 2.01947 0.00009 0.00189 -0.00045 0.00144 2.02091 A15 2.07814 -0.00023 -0.00202 -0.00044 -0.00246 2.07568 A16 2.21606 0.00016 -0.00003 0.00106 0.00103 2.21710 A17 1.99861 0.00006 0.00134 -0.00025 0.00109 1.99970 A18 2.06851 -0.00022 -0.00132 -0.00080 -0.00212 2.06639 A19 2.11656 -0.00006 -0.00027 -0.00031 -0.00058 2.11598 A20 2.13903 -0.00001 -0.00086 0.00050 -0.00035 2.13868 A21 2.02759 0.00007 0.00112 -0.00019 0.00093 2.02852 A22 2.12322 -0.00002 -0.00064 0.00030 -0.00034 2.12289 A23 2.12766 -0.00007 -0.00045 -0.00025 -0.00070 2.12697 A24 2.03229 0.00009 0.00109 -0.00005 0.00104 2.03332 D1 3.10419 0.00003 -0.00222 0.00659 0.00437 3.10855 D2 -1.03245 0.00008 -0.00070 0.00705 0.00635 -1.02609 D3 0.96082 -0.00006 -0.00321 0.00505 0.00184 0.96266 D4 0.99031 -0.00005 -0.00287 0.00530 0.00243 0.99273 D5 3.13686 0.00000 -0.00135 0.00577 0.00441 3.14127 D6 -1.15306 -0.00013 -0.00387 0.00376 -0.00011 -1.15316 D7 -1.04498 0.00008 -0.00003 0.00662 0.00659 -1.03839 D8 1.10157 0.00013 0.00149 0.00709 0.00858 1.11015 D9 3.09484 -0.00001 -0.00102 0.00508 0.00406 3.09890 D10 2.03072 0.00010 0.00782 0.01318 0.02101 2.05173 D11 -1.09546 0.00008 0.00675 0.01208 0.01883 -1.07664 D12 -2.14686 0.00019 0.00858 0.01440 0.02299 -2.12387 D13 1.01014 0.00017 0.00751 0.01331 0.02081 1.03095 D14 -0.10277 -0.00002 0.00596 0.01222 0.01818 -0.08459 D15 3.05423 -0.00004 0.00488 0.01112 0.01600 3.07023 D16 0.00064 0.00001 -0.00011 -0.00059 -0.00070 -0.00006 D17 3.14053 0.00001 -0.00021 -0.00058 -0.00080 3.13973 D18 -2.14673 -0.00009 -0.00216 -0.00100 -0.00316 -2.14989 D19 0.99316 -0.00009 -0.00226 -0.00099 -0.00325 0.98991 D20 2.15152 0.00007 0.00094 0.00056 0.00150 2.15302 D21 -0.99178 0.00007 0.00084 0.00057 0.00141 -0.99037 D22 0.01655 -0.00008 -0.00104 -0.00296 -0.00399 0.01256 D23 -3.13023 -0.00005 -0.00202 -0.00131 -0.00333 -3.13356 D24 -3.14092 -0.00005 0.00011 -0.00182 -0.00172 3.14054 D25 -0.00452 -0.00003 -0.00088 -0.00018 -0.00106 -0.00558 D26 3.14092 0.00001 0.00004 0.00022 0.00025 3.14117 D27 -0.00095 0.00000 0.00023 -0.00001 0.00023 -0.00072 D28 0.00109 0.00001 0.00014 0.00021 0.00035 0.00144 D29 -3.14077 0.00000 0.00034 -0.00002 0.00032 -3.14045 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.035150 0.001800 NO RMS Displacement 0.010444 0.001200 NO Predicted change in Energy=-1.089716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408643 -0.334981 0.264082 2 6 0 0.546919 0.823201 -0.071313 3 6 0 -1.837003 0.119779 0.389122 4 6 0 2.007409 0.464136 -0.171510 5 6 0 2.551666 -0.741546 -0.001163 6 6 0 -2.843858 -0.282000 -0.387198 7 1 0 -2.694241 -1.003552 -1.188332 8 1 0 -3.856253 0.089264 -0.251767 9 1 0 -2.036797 0.846371 1.179395 10 1 0 -0.086135 -0.793687 1.210575 11 1 0 -0.333330 -1.112750 -0.506147 12 1 0 0.229365 1.286082 -1.017918 13 1 0 0.433298 1.618703 0.682373 14 1 0 2.665143 1.301219 -0.411988 15 1 0 3.623192 -0.894652 -0.096455 16 1 0 1.960381 -1.621095 0.238664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538497 0.000000 3 C 1.504212 2.527823 0.000000 4 C 2.581789 1.507314 3.900307 0.000000 5 C 2.999846 2.544084 4.489390 1.333755 0.000000 6 C 2.521359 3.580311 1.333363 4.913047 5.428802 7 H 2.789346 3.884568 2.117803 5.029269 5.384938 8 H 3.511709 4.467566 2.118735 5.876180 6.466411 9 H 2.210040 2.870609 1.091964 4.280963 4.996918 10 H 1.100123 2.158314 2.138864 2.806279 2.903278 11 H 1.097202 2.170674 2.140483 2.842114 2.952288 12 H 2.162965 1.100527 2.758605 2.133879 3.246251 13 H 2.168112 1.101715 2.736245 2.130719 3.244299 14 H 3.547164 2.198052 4.723018 1.091399 2.086754 15 H 4.086430 3.523507 5.574817 2.112509 1.086595 16 H 2.695739 2.840518 4.180120 2.125710 1.086619 6 7 8 9 10 6 C 0.000000 7 H 1.088502 0.000000 8 H 1.086794 1.849776 0.000000 9 H 2.092554 3.075805 2.435540 0.000000 10 H 3.227962 3.549790 4.139061 2.548694 0.000000 11 H 2.647083 2.459918 3.731022 3.095320 1.763531 12 H 3.507333 3.717382 4.325694 3.187008 3.064499 13 H 3.936548 4.489683 4.648876 2.635317 2.523575 14 H 5.732041 5.885377 6.634991 4.984739 3.819800 15 H 6.502508 6.412020 7.545482 6.057592 3.934161 16 H 5.026490 4.907462 6.082687 4.790699 2.411938 11 12 13 14 15 11 H 0.000000 12 H 2.516531 0.000000 13 H 3.075896 1.744481 0.000000 14 H 3.850579 2.510058 2.505903 0.000000 15 H 3.983652 4.137965 4.135087 2.416458 0.000000 16 H 2.464604 3.609306 3.609037 3.075704 1.845254 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 -0.409079 -0.328345 0.272571 2 6 0 0.548613 0.820033 -0.089406 3 6 0 -1.836203 0.132342 0.389786 4 6 0 2.008122 0.455485 -0.183917 5 6 0 2.549883 -0.747457 0.011862 6 6 0 -2.845163 -0.283924 -0.376099 7 1 0 -2.698423 -1.023108 -1.161536 8 1 0 -3.856497 0.092550 -0.247291 9 1 0 -2.033124 0.876445 1.164329 10 1 0 -0.086170 -0.767062 1.228357 11 1 0 -0.336725 -1.122888 -0.480634 12 1 0 0.230667 1.262910 -1.045402 13 1 0 0.437966 1.632033 0.646931 14 1 0 2.667399 1.285601 -0.443558 15 1 0 3.620908 -0.905088 -0.081659 16 1 0 1.956957 -1.620198 0.271678 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4553305 1.5222942 1.4291593 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.9705774052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19751963. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610785395 A.U. after 10 cycles Convg = 0.6057D-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 0.000248786 -0.000216405 0.000036604 2 6 -0.000180354 0.000326160 -0.000017436 3 6 -0.000140052 0.000178103 0.000072265 4 6 0.000148288 0.000019679 -0.000020006 5 6 -0.000067300 -0.000057177 0.000024815 6 6 -0.000020829 -0.000149257 -0.000038855 7 1 -0.000022962 0.000022192 -0.000008998 8 1 -0.000017899 -0.000016666 0.000021354 9 1 0.000069613 0.000038035 -0.000041271 10 1 -0.000044006 -0.000018946 -0.000025717 11 1 -0.000022570 0.000063396 -0.000015767 12 1 0.000046735 -0.000073197 0.000008713 13 1 0.000042688 -0.000100223 -0.000002323 14 1 -0.000070050 0.000025866 0.000002768 15 1 0.000015250 -0.000008492 -0.000008544 16 1 0.000014662 -0.000033068 0.000012397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326160 RMS 0.000091974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149352 RMS 0.000043773 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= -1.25D-05 DEPred=-1.09D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 5.21D-02 DXNew= 5.6603D-01 1.5627D-01 Trust test= 1.15D+00 RLast= 5.21D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00235 0.00360 0.00593 0.01675 0.01685 Eigenvalues --- 0.03139 0.03194 0.03195 0.03207 0.03631 Eigenvalues --- 0.04061 0.05291 0.05411 0.09243 0.09904 Eigenvalues --- 0.12835 0.13193 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16473 0.21389 0.21979 Eigenvalues --- 0.22001 0.22729 0.28060 0.31219 0.32167 Eigenvalues --- 0.35003 0.35141 0.35263 0.35546 0.36370 Eigenvalues --- 0.36442 0.36685 0.36806 0.36865 0.37565 Eigenvalues --- 0.62863 0.688681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.15889871D-07. DIIS coeffs: 1.12365 -0.10977 -0.01388 Iteration 1 RMS(Cart)= 0.00539293 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90734 0.00003 -0.00038 -0.00003 -0.00041 2.90693 R2 2.84255 0.00015 -0.00037 0.00034 -0.00003 2.84252 R3 2.07893 -0.00003 0.00014 -0.00001 0.00013 2.07906 R4 2.07341 -0.00003 0.00007 -0.00004 0.00003 2.07344 R5 2.84841 0.00005 -0.00034 -0.00002 -0.00036 2.84805 R6 2.07969 -0.00005 0.00012 -0.00008 0.00004 2.07974 R7 2.08194 -0.00008 0.00013 -0.00016 -0.00003 2.08191 R8 2.51969 0.00011 -0.00006 0.00013 0.00007 2.51976 R9 2.06351 -0.00002 -0.00001 -0.00001 -0.00003 2.06349 R10 2.52043 0.00008 -0.00004 0.00010 0.00006 2.52050 R11 2.06244 -0.00002 -0.00005 -0.00005 -0.00010 2.06234 R12 2.05337 0.00002 -0.00011 0.00005 -0.00006 2.05330 R13 2.05341 0.00002 -0.00008 0.00008 0.00000 2.05341 R14 2.05697 -0.00001 -0.00007 -0.00002 -0.00009 2.05689 R15 2.05374 0.00001 -0.00011 0.00004 -0.00007 2.05367 A1 1.96093 -0.00002 0.00055 -0.00002 0.00053 1.96147 A2 1.89586 0.00002 -0.00004 0.00011 0.00007 1.89593 A3 1.91555 0.00002 0.00006 0.00019 0.00025 1.91580 A4 1.91019 -0.00002 -0.00005 -0.00030 -0.00035 1.90984 A5 1.91542 -0.00001 -0.00005 -0.00005 -0.00011 1.91531 A6 1.86322 0.00001 -0.00052 0.00007 -0.00045 1.86277 A7 2.02302 -0.00012 0.00027 -0.00081 -0.00054 2.02248 A8 1.90173 0.00004 0.00014 0.00036 0.00050 1.90223 A9 1.90750 0.00003 0.00003 0.00006 0.00009 1.90759 A10 1.89927 0.00002 -0.00001 0.00000 -0.00001 1.89926 A11 1.89379 0.00002 0.00010 -0.00021 -0.00012 1.89367 A12 1.82861 0.00003 -0.00062 0.00076 0.00014 1.82875 A13 2.18652 -0.00003 0.00014 -0.00012 0.00001 2.18653 A14 2.02091 -0.00004 0.00024 -0.00017 0.00007 2.02098 A15 2.07568 0.00007 -0.00037 0.00031 -0.00006 2.07562 A16 2.21710 -0.00006 0.00013 -0.00031 -0.00018 2.21692 A17 1.99970 -0.00004 0.00018 -0.00024 -0.00005 1.99964 A18 2.06639 0.00010 -0.00031 0.00054 0.00023 2.06662 A19 2.11598 -0.00001 -0.00008 -0.00009 -0.00017 2.11582 A20 2.13868 0.00004 -0.00007 0.00018 0.00010 2.13879 A21 2.02852 -0.00003 0.00015 -0.00009 0.00006 2.02858 A22 2.12289 0.00004 -0.00006 0.00019 0.00013 2.12302 A23 2.12697 -0.00002 -0.00010 -0.00015 -0.00026 2.12671 A24 2.03332 -0.00002 0.00017 -0.00004 0.00013 2.03345 D1 3.10855 -0.00001 0.00046 -0.00258 -0.00212 3.10643 D2 -1.02609 -0.00004 0.00076 -0.00288 -0.00212 -1.02821 D3 0.96266 0.00003 0.00012 -0.00176 -0.00164 0.96102 D4 0.99273 0.00001 0.00020 -0.00227 -0.00207 0.99066 D5 3.14127 -0.00002 0.00050 -0.00257 -0.00207 3.13920 D6 -1.15316 0.00005 -0.00015 -0.00145 -0.00159 -1.15475 D7 -1.03839 -0.00002 0.00081 -0.00253 -0.00171 -1.04010 D8 1.11015 -0.00005 0.00111 -0.00283 -0.00171 1.10844 D9 3.09890 0.00002 0.00047 -0.00170 -0.00123 3.09767 D10 2.05173 0.00006 0.00287 0.00871 0.01158 2.06330 D11 -1.07664 0.00004 0.00256 0.00744 0.01000 -1.06664 D12 -2.12387 0.00005 0.00314 0.00863 0.01177 -2.11210 D13 1.03095 0.00004 0.00283 0.00736 0.01019 1.04115 D14 -0.08459 0.00005 0.00245 0.00851 0.01097 -0.07363 D15 3.07023 0.00003 0.00215 0.00724 0.00939 3.07962 D16 -0.00006 0.00000 -0.00009 -0.00074 -0.00083 -0.00089 D17 3.13973 0.00000 -0.00011 -0.00056 -0.00067 3.13907 D18 -2.14989 0.00002 -0.00047 -0.00063 -0.00110 -2.15099 D19 0.98991 0.00002 -0.00048 -0.00045 -0.00093 0.98897 D20 2.15302 -0.00004 0.00022 -0.00142 -0.00120 2.15182 D21 -0.99037 -0.00003 0.00020 -0.00123 -0.00103 -0.99141 D22 0.01256 -0.00003 -0.00053 -0.00134 -0.00187 0.01070 D23 -3.13356 -0.00003 -0.00048 -0.00149 -0.00197 -3.13553 D24 3.14054 -0.00001 -0.00021 -0.00003 -0.00024 3.14030 D25 -0.00558 -0.00001 -0.00016 -0.00018 -0.00035 -0.00593 D26 3.14117 0.00000 0.00003 -0.00008 -0.00005 3.14112 D27 -0.00072 0.00000 0.00004 -0.00010 -0.00007 -0.00079 D28 0.00144 -0.00001 0.00005 -0.00027 -0.00022 0.00121 D29 -3.14045 -0.00001 0.00005 -0.00029 -0.00024 -3.14069 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015291 0.001800 NO RMS Displacement 0.005393 0.001200 NO Predicted change in Energy=-1.652712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408422 -0.333224 0.259510 2 6 0 0.548383 0.824983 -0.071226 3 6 0 -1.836513 0.121899 0.386086 4 6 0 2.008451 0.464466 -0.169444 5 6 0 2.550841 -0.742226 -0.000032 6 6 0 -2.845843 -0.285771 -0.383982 7 1 0 -2.698460 -1.011643 -1.181557 8 1 0 -3.858135 0.084885 -0.246433 9 1 0 -2.034287 0.852880 1.172793 10 1 0 -0.086725 -0.795915 1.204416 11 1 0 -0.333675 -1.108509 -0.513298 12 1 0 0.233285 1.290773 -1.017249 13 1 0 0.434324 1.618528 0.684431 14 1 0 2.667490 1.301210 -0.407267 15 1 0 3.622316 -0.896415 -0.093745 16 1 0 1.958083 -1.621428 0.237417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538280 0.000000 3 C 1.504195 2.528079 0.000000 4 C 2.581005 1.507123 3.899963 0.000000 5 C 2.998647 2.543826 4.488282 1.333789 0.000000 6 C 2.521380 3.585019 1.333398 4.916611 5.429546 7 H 2.789480 3.892045 2.117871 5.035701 5.387369 8 H 3.511597 4.471670 2.118586 5.879357 6.466823 9 H 2.210060 2.866800 1.091950 4.277405 4.994324 10 H 1.100190 2.158225 2.138645 2.804606 2.900057 11 H 1.097217 2.170678 2.140401 2.842190 2.952632 12 H 2.163162 1.100549 2.760376 2.133723 3.246365 13 H 2.167975 1.101700 2.735983 2.130456 3.243655 14 H 3.546436 2.197802 4.722947 1.091345 2.086883 15 H 4.085195 3.523178 5.573689 2.112412 1.086561 16 H 2.694495 2.840324 4.178546 2.125800 1.086618 6 7 8 9 10 6 C 0.000000 7 H 1.088457 0.000000 8 H 1.086756 1.849777 0.000000 9 H 2.092534 3.075798 2.435249 0.000000 10 H 3.224281 3.544088 4.135735 2.551964 0.000000 11 H 2.646623 2.459301 3.730579 3.095485 1.763304 12 H 3.516752 3.731386 4.334517 3.182753 3.064714 13 H 3.940477 4.496003 4.652286 2.630352 2.524166 14 H 5.737238 5.894255 6.639962 4.980391 3.818528 15 H 6.503400 6.414734 7.546085 6.054858 3.930943 16 H 5.024721 4.905987 6.080625 4.789169 2.407862 11 12 13 14 15 11 H 0.000000 12 H 2.516339 0.000000 13 H 3.075892 1.744579 0.000000 14 H 3.850322 2.509491 2.505899 0.000000 15 H 3.983826 4.137896 4.134464 2.416515 0.000000 16 H 2.465525 3.609714 3.608183 3.075824 1.845260 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 -0.409039 -0.325988 0.268935 2 6 0 0.550490 0.821120 -0.091275 3 6 0 -1.835600 0.136195 0.386885 4 6 0 2.009349 0.454108 -0.183213 5 6 0 2.548585 -0.749710 0.014372 6 6 0 -2.847437 -0.287018 -0.371420 7 1 0 -2.703523 -1.032356 -1.151483 8 1 0 -3.858423 0.089782 -0.241160 9 1 0 -2.029909 0.886522 1.156044 10 1 0 -0.087012 -0.766665 1.224195 11 1 0 -0.337859 -1.119915 -0.485054 12 1 0 0.235069 1.264851 -1.047738 13 1 0 0.440020 1.633003 0.645193 14 1 0 2.670359 1.282955 -0.442275 15 1 0 3.619450 -0.909220 -0.077391 16 1 0 1.953734 -1.621202 0.273974 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4649862 1.5222060 1.4280971 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.9697277204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19751963. SCF Done: E(RB3LYP) = -234.610787638 A.U. after 8 cycles Convg = 0.8386D-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 0.000164495 -0.000247804 0.000048097 2 6 -0.000199755 0.000317179 -0.000013564 3 6 -0.000181699 0.000107483 0.000031465 4 6 0.000215740 -0.000032886 -0.000029203 5 6 -0.000054934 -0.000001175 0.000008506 6 6 0.000023154 -0.000082692 0.000000868 7 1 -0.000017174 0.000001428 -0.000020062 8 1 -0.000045100 -0.000001315 -0.000003943 9 1 0.000070665 0.000024307 -0.000010731 10 1 -0.000042250 0.000035163 -0.000015742 11 1 -0.000019907 0.000064199 -0.000008141 12 1 0.000024934 -0.000080473 0.000023877 13 1 0.000024954 -0.000084438 0.000002620 14 1 -0.000023941 0.000029594 -0.000012262 15 1 0.000039298 -0.000022554 0.000001226 16 1 0.000021518 -0.000026018 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317179 RMS 0.000088094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207346 RMS 0.000043592 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= -2.24D-06 DEPred=-1.65D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 5.6603D-01 8.1079D-02 Trust test= 1.36D+00 RLast= 2.70D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00206 0.00274 0.00595 0.01675 0.01694 Eigenvalues --- 0.03137 0.03194 0.03200 0.03221 0.03648 Eigenvalues --- 0.04060 0.05223 0.05384 0.09257 0.09928 Eigenvalues --- 0.12844 0.13188 0.15983 0.15994 0.16000 Eigenvalues --- 0.16000 0.16033 0.16156 0.21625 0.21993 Eigenvalues --- 0.22032 0.22973 0.28288 0.31284 0.33597 Eigenvalues --- 0.34779 0.35176 0.35249 0.35540 0.36373 Eigenvalues --- 0.36450 0.36679 0.36806 0.36954 0.38505 Eigenvalues --- 0.62861 0.684521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.91131040D-07. DIIS coeffs: 1.63669 -0.48641 -0.29885 0.14857 Iteration 1 RMS(Cart)= 0.00471527 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90693 0.00010 0.00020 0.00001 0.00021 2.90714 R2 2.84252 0.00016 0.00051 0.00004 0.00056 2.84307 R3 2.07906 -0.00004 -0.00011 0.00003 -0.00008 2.07898 R4 2.07344 -0.00004 -0.00019 0.00007 -0.00012 2.07332 R5 2.84805 0.00021 0.00043 0.00026 0.00069 2.84874 R6 2.07974 -0.00006 -0.00019 -0.00001 -0.00020 2.07953 R7 2.08191 -0.00006 -0.00024 0.00002 -0.00021 2.08170 R8 2.51976 0.00007 0.00036 -0.00030 0.00006 2.51982 R9 2.06349 0.00000 -0.00014 0.00012 -0.00002 2.06346 R10 2.52050 0.00005 0.00030 -0.00026 0.00004 2.52054 R11 2.06234 0.00001 -0.00013 0.00012 -0.00001 2.06233 R12 2.05330 0.00004 -0.00005 0.00016 0.00011 2.05341 R13 2.05341 0.00001 -0.00005 0.00006 0.00001 2.05342 R14 2.05689 0.00001 -0.00010 0.00009 -0.00001 2.05688 R15 2.05367 0.00004 -0.00004 0.00014 0.00010 2.05377 A1 1.96147 -0.00003 0.00023 -0.00028 -0.00005 1.96141 A2 1.89593 0.00001 0.00007 0.00006 0.00013 1.89606 A3 1.91580 0.00001 0.00019 -0.00005 0.00014 1.91595 A4 1.90984 -0.00001 -0.00014 -0.00026 -0.00040 1.90944 A5 1.91531 0.00000 -0.00040 0.00021 -0.00019 1.91512 A6 1.86277 0.00002 0.00004 0.00035 0.00039 1.86316 A7 2.02248 0.00002 -0.00021 0.00003 -0.00018 2.02230 A8 1.90223 -0.00002 0.00000 0.00000 0.00000 1.90222 A9 1.90759 -0.00002 -0.00007 -0.00008 -0.00015 1.90744 A10 1.89926 -0.00001 -0.00009 -0.00019 -0.00028 1.89899 A11 1.89367 -0.00001 -0.00007 -0.00005 -0.00011 1.89356 A12 1.82875 0.00004 0.00050 0.00033 0.00083 1.82958 A13 2.18653 -0.00001 0.00011 -0.00019 -0.00008 2.18645 A14 2.02098 -0.00006 -0.00044 0.00003 -0.00040 2.02058 A15 2.07562 0.00007 0.00034 0.00015 0.00049 2.07611 A16 2.21692 0.00001 0.00005 -0.00008 -0.00003 2.21689 A17 1.99964 -0.00004 -0.00037 0.00011 -0.00026 1.99939 A18 2.06662 0.00003 0.00032 -0.00003 0.00029 2.06691 A19 2.11582 0.00001 -0.00009 0.00008 -0.00002 2.11580 A20 2.13879 0.00003 0.00033 -0.00009 0.00024 2.13903 A21 2.02858 -0.00004 -0.00024 0.00001 -0.00022 2.02836 A22 2.12302 0.00002 0.00027 -0.00012 0.00015 2.12316 A23 2.12671 0.00001 -0.00010 0.00008 -0.00002 2.12669 A24 2.03345 -0.00003 -0.00017 0.00004 -0.00012 2.03332 D1 3.10643 0.00001 0.00013 0.00200 0.00213 3.10856 D2 -1.02821 -0.00001 -0.00014 0.00176 0.00162 -1.02659 D3 0.96102 0.00002 0.00042 0.00210 0.00252 0.96354 D4 0.99066 0.00003 0.00011 0.00246 0.00257 0.99323 D5 3.13920 0.00001 -0.00016 0.00222 0.00207 3.14127 D6 -1.15475 0.00003 0.00040 0.00257 0.00297 -1.15178 D7 -1.04010 -0.00001 -0.00009 0.00204 0.00195 -1.03815 D8 1.10844 -0.00003 -0.00035 0.00180 0.00145 1.10988 D9 3.09767 0.00000 0.00020 0.00214 0.00235 3.10001 D10 2.06330 0.00002 0.00763 0.00199 0.00962 2.07292 D11 -1.06664 0.00002 0.00670 0.00209 0.00879 -1.05785 D12 -2.11210 0.00001 0.00777 0.00170 0.00948 -2.10262 D13 1.04115 0.00001 0.00684 0.00180 0.00864 1.04979 D14 -0.07363 0.00003 0.00751 0.00210 0.00961 -0.06402 D15 3.07962 0.00003 0.00658 0.00220 0.00878 3.08840 D16 -0.00089 0.00000 -0.00059 0.00037 -0.00023 -0.00112 D17 3.13907 0.00000 -0.00046 0.00018 -0.00028 3.13878 D18 -2.15099 0.00002 -0.00037 0.00051 0.00013 -2.15085 D19 0.98897 0.00002 -0.00025 0.00032 0.00008 0.98905 D20 2.15182 -0.00002 -0.00089 0.00025 -0.00064 2.15118 D21 -0.99141 -0.00002 -0.00076 0.00006 -0.00070 -0.99210 D22 0.01070 -0.00001 -0.00140 -0.00007 -0.00147 0.00922 D23 -3.13553 0.00000 -0.00101 -0.00001 -0.00102 -3.13655 D24 3.14030 -0.00001 -0.00045 -0.00017 -0.00062 3.13968 D25 -0.00593 0.00000 -0.00005 -0.00011 -0.00016 -0.00609 D26 3.14112 0.00000 -0.00001 0.00008 0.00008 3.14120 D27 -0.00079 0.00000 -0.00010 0.00031 0.00021 -0.00057 D28 0.00121 0.00000 -0.00014 0.00028 0.00014 0.00135 D29 -3.14069 0.00001 -0.00023 0.00050 0.00027 -3.14042 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016800 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-7.776083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408571 -0.331579 0.258400 2 6 0 0.549518 0.826635 -0.069101 3 6 0 -1.836879 0.124337 0.383168 4 6 0 2.009524 0.464558 -0.168099 5 6 0 2.550453 -0.743221 -0.001620 6 6 0 -2.847003 -0.289545 -0.382589 7 1 0 -2.700244 -1.020534 -1.175588 8 1 0 -3.859446 0.081266 -0.246148 9 1 0 -2.033579 0.860735 1.165058 10 1 0 -0.089150 -0.795549 1.203401 11 1 0 -0.333177 -1.105786 -0.515333 12 1 0 0.235340 1.294937 -1.014065 13 1 0 0.436369 1.617891 0.688925 14 1 0 2.669338 1.301272 -0.403847 15 1 0 3.621817 -0.898445 -0.095548 16 1 0 1.956804 -1.622481 0.233407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538392 0.000000 3 C 1.504489 2.528371 0.000000 4 C 2.581264 1.507488 3.900572 0.000000 5 C 2.998814 2.544159 4.488808 1.333810 0.000000 6 C 2.521623 3.588939 1.333430 4.919404 5.429870 7 H 2.789757 3.898371 2.117982 5.040084 5.387477 8 H 3.511914 4.475028 2.118648 5.881990 6.467331 9 H 2.210044 2.862988 1.091937 4.275623 4.994714 10 H 1.100147 2.158388 2.138580 2.805943 2.902123 11 H 1.097153 2.170835 2.140474 2.841619 2.951385 12 H 2.163179 1.100441 2.759829 2.133756 3.246364 13 H 2.167881 1.101587 2.737124 2.130607 3.243618 14 H 3.546590 2.197948 4.723406 1.091339 2.087073 15 H 4.085419 3.523582 5.574282 2.112471 1.086618 16 H 2.694820 2.840798 4.179214 2.125963 1.086625 6 7 8 9 10 6 C 0.000000 7 H 1.088453 0.000000 8 H 1.086810 1.849749 0.000000 9 H 2.092849 3.076075 2.435747 0.000000 10 H 3.221360 3.539493 4.133415 2.554516 0.000000 11 H 2.646355 2.458904 3.730433 3.095528 1.763475 12 H 3.522809 3.742345 4.339351 3.175705 3.064731 13 H 3.945502 4.502892 4.657210 2.626906 2.523004 14 H 5.741182 5.900744 6.643667 4.977245 3.819576 15 H 6.503752 6.414815 7.546643 6.055358 3.933083 16 H 5.023220 4.902622 6.079596 4.791398 2.410526 11 12 13 14 15 11 H 0.000000 12 H 2.517025 0.000000 13 H 3.075851 1.744961 0.000000 14 H 3.849864 2.509333 2.506103 0.000000 15 H 3.982611 4.137974 4.134541 2.416820 0.000000 16 H 2.464061 3.609840 3.608217 3.076057 1.845185 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 -0.409325 -0.323193 0.269238 2 6 0 0.551942 0.822107 -0.092571 3 6 0 -1.835918 0.140788 0.383443 4 6 0 2.010585 0.452552 -0.183730 5 6 0 2.547878 -0.751805 0.015999 6 6 0 -2.848743 -0.291287 -0.368574 7 1 0 -2.705773 -1.044932 -1.140784 8 1 0 -3.859730 0.086581 -0.240989 9 1 0 -2.028831 0.899691 1.144480 10 1 0 -0.089734 -0.761253 1.226468 11 1 0 -0.337825 -1.119257 -0.482370 12 1 0 0.237609 1.264480 -1.049896 13 1 0 0.442716 1.634893 0.642916 14 1 0 2.672697 1.280067 -0.444207 15 1 0 3.618563 -0.913164 -0.075298 16 1 0 1.951792 -1.622087 0.276851 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4603892 1.5218898 1.4269965 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 213.9440604371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=19751963. SCF Done: E(RB3LYP) = -234.610788744 A.U. after 9 cycles Convg = 0.3484D-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 0.000021034 -0.000052174 0.000017693 2 6 -0.000034296 0.000047802 -0.000007635 3 6 -0.000033078 0.000011099 -0.000014581 4 6 0.000029402 -0.000014539 -0.000004493 5 6 -0.000007074 0.000020909 -0.000006816 6 6 0.000008604 0.000005566 0.000015241 7 1 -0.000000582 -0.000009675 0.000000069 8 1 -0.000012014 -0.000006554 -0.000005376 9 1 0.000014755 0.000000827 0.000007249 10 1 0.000007152 0.000006448 -0.000001991 11 1 -0.000008217 0.000014450 -0.000000063 12 1 0.000000206 -0.000013556 -0.000001125 13 1 0.000005189 -0.000011628 -0.000002142 14 1 -0.000000731 0.000012627 -0.000001857 15 1 0.000007323 -0.000007488 -0.000001060 16 1 0.000002328 -0.000004113 0.000006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052174 RMS 0.000015840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030100 RMS 0.000008377 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= -1.11D-06 DEPred=-7.78D-07 R= 1.42D+00 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.6603D-01 7.0739D-02 Trust test= 1.42D+00 RLast= 2.36D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00223 0.00260 0.00596 0.01677 0.01693 Eigenvalues --- 0.03147 0.03195 0.03202 0.03222 0.03651 Eigenvalues --- 0.04059 0.04737 0.05353 0.09268 0.09891 Eigenvalues --- 0.12848 0.13198 0.15232 0.15997 0.16000 Eigenvalues --- 0.16002 0.16049 0.16125 0.21336 0.21994 Eigenvalues --- 0.22018 0.23164 0.27800 0.30284 0.31776 Eigenvalues --- 0.34811 0.35152 0.35247 0.35528 0.36371 Eigenvalues --- 0.36467 0.36684 0.36807 0.36924 0.38124 Eigenvalues --- 0.62863 0.677471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.25304118D-08. DIIS coeffs: 0.97022 0.11268 -0.10346 0.00626 0.01430 Iteration 1 RMS(Cart)= 0.00046674 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90714 0.00002 0.00009 0.00000 0.00009 2.90723 R2 2.84307 0.00002 0.00011 0.00000 0.00011 2.84318 R3 2.07898 0.00000 -0.00004 0.00001 -0.00002 2.07895 R4 2.07332 -0.00001 -0.00003 -0.00001 -0.00004 2.07328 R5 2.84874 0.00003 0.00008 0.00006 0.00014 2.84888 R6 2.07953 -0.00001 -0.00004 0.00000 -0.00004 2.07950 R7 2.08170 -0.00001 -0.00004 0.00000 -0.00004 2.08165 R8 2.51982 0.00000 0.00004 -0.00005 0.00000 2.51981 R9 2.06346 0.00000 -0.00001 0.00001 0.00000 2.06346 R10 2.52054 0.00000 0.00003 -0.00004 -0.00001 2.52053 R11 2.06233 0.00001 0.00000 0.00002 0.00002 2.06235 R12 2.05341 0.00001 0.00002 0.00001 0.00003 2.05344 R13 2.05342 0.00001 0.00002 0.00000 0.00001 2.05344 R14 2.05688 0.00001 0.00001 0.00001 0.00002 2.05689 R15 2.05377 0.00001 0.00002 0.00001 0.00003 2.05380 A1 1.96141 -0.00002 -0.00010 -0.00005 -0.00016 1.96126 A2 1.89606 0.00000 0.00001 0.00000 0.00001 1.89607 A3 1.91595 0.00001 0.00000 -0.00002 -0.00001 1.91593 A4 1.90944 0.00001 0.00000 0.00008 0.00008 1.90952 A5 1.91512 0.00000 -0.00001 -0.00004 -0.00005 1.91507 A6 1.86316 0.00000 0.00011 0.00004 0.00015 1.86331 A7 2.02230 0.00001 -0.00010 0.00011 0.00001 2.02231 A8 1.90222 -0.00001 -0.00002 -0.00003 -0.00005 1.90217 A9 1.90744 0.00000 0.00000 -0.00002 -0.00003 1.90741 A10 1.89899 0.00000 0.00000 0.00000 0.00000 1.89899 A11 1.89356 -0.00001 -0.00003 -0.00004 -0.00007 1.89349 A12 1.82958 0.00001 0.00017 -0.00002 0.00016 1.82973 A13 2.18645 0.00000 -0.00002 0.00001 -0.00001 2.18644 A14 2.02058 -0.00002 -0.00008 -0.00004 -0.00012 2.02045 A15 2.07611 0.00002 0.00010 0.00003 0.00013 2.07624 A16 2.21689 0.00000 -0.00003 0.00002 -0.00002 2.21687 A17 1.99939 0.00000 -0.00007 0.00003 -0.00004 1.99934 A18 2.06691 0.00001 0.00010 -0.00004 0.00006 2.06697 A19 2.11580 0.00001 0.00001 0.00006 0.00007 2.11587 A20 2.13903 0.00000 0.00004 -0.00004 0.00000 2.13903 A21 2.02836 -0.00001 -0.00005 -0.00003 -0.00007 2.02828 A22 2.12316 -0.00001 0.00004 -0.00007 -0.00004 2.12313 A23 2.12669 0.00002 0.00001 0.00009 0.00010 2.12679 A24 2.03332 -0.00001 -0.00005 -0.00002 -0.00007 2.03326 D1 3.10856 0.00000 -0.00025 -0.00029 -0.00054 3.10802 D2 -1.02659 0.00000 -0.00033 -0.00025 -0.00058 -1.02717 D3 0.96354 0.00000 -0.00013 -0.00030 -0.00043 0.96311 D4 0.99323 0.00000 -0.00020 -0.00036 -0.00055 0.99268 D5 3.14127 0.00000 -0.00028 -0.00031 -0.00059 3.14068 D6 -1.15178 0.00000 -0.00008 -0.00036 -0.00044 -1.15223 D7 -1.03815 -0.00001 -0.00033 -0.00039 -0.00073 -1.03888 D8 1.10988 -0.00001 -0.00041 -0.00035 -0.00076 1.10912 D9 3.10001 0.00000 -0.00022 -0.00040 -0.00062 3.09940 D10 2.07292 0.00000 -0.00004 0.00011 0.00007 2.07299 D11 -1.05785 0.00000 -0.00006 0.00014 0.00008 -1.05777 D12 -2.10262 0.00000 -0.00008 0.00012 0.00004 -2.10258 D13 1.04979 0.00000 -0.00011 0.00015 0.00005 1.04984 D14 -0.06402 0.00001 0.00004 0.00020 0.00023 -0.06378 D15 3.08840 0.00001 0.00001 0.00023 0.00024 3.08864 D16 -0.00112 0.00000 -0.00004 -0.00018 -0.00023 -0.00135 D17 3.13878 0.00000 -0.00002 -0.00007 -0.00009 3.13869 D18 -2.15085 0.00000 0.00005 -0.00021 -0.00016 -2.15102 D19 0.98905 0.00000 0.00007 -0.00010 -0.00003 0.98902 D20 2.15118 0.00000 -0.00014 -0.00017 -0.00031 2.15087 D21 -0.99210 0.00000 -0.00012 -0.00005 -0.00018 -0.99228 D22 0.00922 0.00000 0.00001 0.00005 0.00005 0.00928 D23 -3.13655 0.00000 0.00001 0.00005 0.00006 -3.13649 D24 3.13968 0.00000 0.00003 0.00001 0.00004 3.13973 D25 -0.00609 0.00000 0.00003 0.00002 0.00005 -0.00604 D26 3.14120 0.00000 -0.00001 0.00008 0.00007 3.14127 D27 -0.00057 0.00000 -0.00003 -0.00003 -0.00005 -0.00063 D28 0.00135 0.00000 -0.00003 -0.00004 -0.00007 0.00128 D29 -3.14042 -0.00001 -0.00005 -0.00015 -0.00019 -3.14061 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-2.286857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5384 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5045 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5075 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1004 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1016 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3334 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3338 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0913 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0866 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0866 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.3806 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.636 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.7756 -DE/DX = 0.0 ! ! A4 A(3,1,10) 109.4028 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.7284 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.7512 -DE/DX = 0.0 ! ! A7 A(1,2,4) 115.8694 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.9894 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.2881 -DE/DX = 0.0 ! ! A10 A(4,2,12) 108.8039 -DE/DX = 0.0 ! ! A11 A(4,2,13) 108.4931 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.827 -DE/DX = 0.0 ! ! A13 A(1,3,6) 125.2746 -DE/DX = 0.0 ! ! A14 A(1,3,9) 115.7705 -DE/DX = 0.0 ! ! A15 A(6,3,9) 118.9521 -DE/DX = 0.0 ! ! A16 A(2,4,5) 127.0184 -DE/DX = 0.0 ! ! A17 A(2,4,14) 114.5563 -DE/DX = 0.0 ! ! A18 A(5,4,14) 118.4252 -DE/DX = 0.0 ! ! A19 A(4,5,15) 121.2264 -DE/DX = 0.0 ! ! A20 A(4,5,16) 122.5573 -DE/DX = 0.0 ! ! A21 A(15,5,16) 116.2163 -DE/DX = 0.0 ! ! A22 A(3,6,7) 121.6483 -DE/DX = 0.0 ! ! A23 A(3,6,8) 121.8504 -DE/DX = 0.0 ! ! A24 A(7,6,8) 116.5009 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.1073 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -58.8193 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 55.2068 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 56.9082 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) 179.9815 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) -65.9924 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -59.4818 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 63.5916 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) 177.6177 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 118.7698 -DE/DX = 0.0 ! ! D11 D(2,1,3,9) -60.6103 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -120.4713 -DE/DX = 0.0 ! ! D13 D(10,1,3,9) 60.1485 -DE/DX = 0.0 ! ! D14 D(11,1,3,6) -3.6678 -DE/DX = 0.0 ! ! D15 D(11,1,3,9) 176.952 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -0.0641 -DE/DX = 0.0 ! ! D17 D(1,2,4,14) 179.8391 -DE/DX = 0.0 ! ! D18 D(12,2,4,5) -123.2348 -DE/DX = 0.0 ! ! D19 D(12,2,4,14) 56.6684 -DE/DX = 0.0 ! ! D20 D(13,2,4,5) 123.2536 -DE/DX = 0.0 ! ! D21 D(13,2,4,14) -56.8432 -DE/DX = 0.0 ! ! D22 D(1,3,6,7) 0.5285 -DE/DX = 0.0 ! ! D23 D(1,3,6,8) -179.711 -DE/DX = 0.0 ! ! D24 D(9,3,6,7) 179.8906 -DE/DX = 0.0 ! ! D25 D(9,3,6,8) -0.3489 -DE/DX = 0.0 ! ! D26 D(2,4,5,15) 179.9772 -DE/DX = 0.0 ! ! D27 D(2,4,5,16) -0.0328 -DE/DX = 0.0 ! ! D28 D(14,4,5,15) 0.0773 -DE/DX = 0.0 ! ! D29 D(14,4,5,16) -179.9328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408571 -0.331579 0.258400 2 6 0 0.549518 0.826635 -0.069101 3 6 0 -1.836879 0.124337 0.383168 4 6 0 2.009524 0.464558 -0.168099 5 6 0 2.550453 -0.743221 -0.001620 6 6 0 -2.847003 -0.289545 -0.382589 7 1 0 -2.700244 -1.020534 -1.175588 8 1 0 -3.859446 0.081266 -0.246148 9 1 0 -2.033579 0.860735 1.165058 10 1 0 -0.089150 -0.795549 1.203401 11 1 0 -0.333177 -1.105786 -0.515333 12 1 0 0.235340 1.294937 -1.014065 13 1 0 0.436369 1.617891 0.688925 14 1 0 2.669338 1.301272 -0.403847 15 1 0 3.621817 -0.898445 -0.095548 16 1 0 1.956804 -1.622481 0.233407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538392 0.000000 3 C 1.504489 2.528371 0.000000 4 C 2.581264 1.507488 3.900572 0.000000 5 C 2.998814 2.544159 4.488808 1.333810 0.000000 6 C 2.521623 3.588939 1.333430 4.919404 5.429870 7 H 2.789757 3.898371 2.117982 5.040084 5.387477 8 H 3.511914 4.475028 2.118648 5.881990 6.467331 9 H 2.210044 2.862988 1.091937 4.275623 4.994714 10 H 1.100147 2.158388 2.138580 2.805943 2.902123 11 H 1.097153 2.170835 2.140474 2.841619 2.951385 12 H 2.163179 1.100441 2.759829 2.133756 3.246364 13 H 2.167881 1.101587 2.737124 2.130607 3.243618 14 H 3.546590 2.197948 4.723406 1.091339 2.087073 15 H 4.085419 3.523582 5.574282 2.112471 1.086618 16 H 2.694820 2.840798 4.179214 2.125963 1.086625 6 7 8 9 10 6 C 0.000000 7 H 1.088453 0.000000 8 H 1.086810 1.849749 0.000000 9 H 2.092849 3.076075 2.435747 0.000000 10 H 3.221360 3.539493 4.133415 2.554516 0.000000 11 H 2.646355 2.458904 3.730433 3.095528 1.763475 12 H 3.522809 3.742345 4.339351 3.175705 3.064731 13 H 3.945502 4.502892 4.657210 2.626906 2.523004 14 H 5.741182 5.900744 6.643667 4.977245 3.819576 15 H 6.503752 6.414815 7.546643 6.055358 3.933083 16 H 5.023220 4.902622 6.079596 4.791398 2.410526 11 12 13 14 15 11 H 0.000000 12 H 2.517025 0.000000 13 H 3.075851 1.744961 0.000000 14 H 3.849864 2.509333 2.506103 0.000000 15 H 3.982611 4.137974 4.134541 2.416820 0.000000 16 H 2.464061 3.609840 3.608217 3.076057 1.845185 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 -0.409325 -0.323193 0.269238 2 6 0 0.551942 0.822107 -0.092571 3 6 0 -1.835918 0.140788 0.383443 4 6 0 2.010585 0.452552 -0.183730 5 6 0 2.547878 -0.751805 0.015999 6 6 0 -2.848743 -0.291287 -0.368574 7 1 0 -2.705773 -1.044932 -1.140784 8 1 0 -3.859730 0.086581 -0.240989 9 1 0 -2.028831 0.899691 1.144480 10 1 0 -0.089734 -0.761253 1.226468 11 1 0 -0.337825 -1.119257 -0.482370 12 1 0 0.237609 1.264480 -1.049896 13 1 0 0.442716 1.634893 0.642916 14 1 0 2.672697 1.280067 -0.444207 15 1 0 3.618563 -0.913164 -0.075298 16 1 0 1.951792 -1.622087 0.276851 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4603892 1.5218898 1.4269965 ********************************************************************** 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 -- -10.18894 -10.18761 -10.18687 -10.18577 -10.17558 Alpha occ. eigenvalues -- -10.17417 -0.80963 -0.76643 -0.70678 -0.64008 Alpha occ. eigenvalues -- -0.55567 -0.53730 -0.47484 -0.46011 -0.43096 Alpha occ. eigenvalues -- -0.42405 -0.39770 -0.36042 -0.35649 -0.34086 Alpha occ. eigenvalues -- -0.33025 -0.25304 -0.25009 Alpha virt. eigenvalues -- 0.02432 0.02757 0.10510 0.11998 0.12694 Alpha virt. eigenvalues -- 0.13812 0.15050 0.16868 0.18443 0.18976 Alpha virt. eigenvalues -- 0.19801 0.21405 0.23210 0.30417 0.30908 Alpha virt. eigenvalues -- 0.37352 0.37845 0.49764 0.50613 0.52958 Alpha virt. eigenvalues -- 0.55193 0.56642 0.57381 0.62330 0.63598 Alpha virt. eigenvalues -- 0.65239 0.67179 0.67788 0.68376 0.70000 Alpha virt. eigenvalues -- 0.71567 0.75676 0.83136 0.85391 0.86154 Alpha virt. eigenvalues -- 0.86973 0.89042 0.89853 0.90928 0.93204 Alpha virt. eigenvalues -- 0.94109 0.95628 0.98070 1.04093 1.08288 Alpha virt. eigenvalues -- 1.11852 1.15892 1.21044 1.24723 1.35065 Alpha virt. eigenvalues -- 1.42963 1.47691 1.50916 1.61031 1.64278 Alpha virt. eigenvalues -- 1.70458 1.72807 1.78578 1.87389 1.90037 Alpha virt. eigenvalues -- 1.91149 1.92688 1.97658 2.01992 2.04683 Alpha virt. eigenvalues -- 2.09603 2.13764 2.16663 2.24109 2.30976 Alpha virt. eigenvalues -- 2.32302 2.35546 2.46105 2.47551 2.47770 Alpha virt. eigenvalues -- 2.55621 2.59634 2.77424 2.79482 2.91568 Alpha virt. eigenvalues -- 2.93612 4.10145 4.12634 4.19995 4.27528 Alpha virt. eigenvalues -- 4.38850 4.54442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022464 0.366160 0.393335 -0.036965 -0.008147 -0.033174 2 C 0.366160 5.054046 -0.041132 0.379143 -0.044874 -0.001565 3 C 0.393335 -0.041132 4.770763 0.003765 0.000475 0.685197 4 C -0.036965 0.379143 0.003765 4.782414 0.694002 -0.000019 5 C -0.008147 -0.044874 0.000475 0.694002 5.006489 -0.000001 6 C -0.033174 -0.001565 0.685197 -0.000019 -0.000001 5.007667 7 H -0.012390 0.000216 -0.035095 -0.000009 -0.000001 0.368726 8 H 0.004905 -0.000099 -0.024613 0.000002 0.000000 0.365293 9 H -0.056454 -0.002153 0.366412 -0.000006 -0.000001 -0.047499 10 H 0.366953 -0.043050 -0.034238 -0.002287 0.002175 0.000864 11 H 0.369638 -0.035392 -0.038659 -0.002009 0.002001 -0.006325 12 H -0.037573 0.361519 0.000422 -0.033443 0.000578 0.001554 13 H -0.040237 0.363950 -0.002399 -0.034578 0.000692 0.000166 14 H 0.003964 -0.050836 -0.000113 0.365566 -0.048085 0.000000 15 H -0.000034 0.005584 -0.000006 -0.024080 0.364651 0.000000 16 H 0.006261 -0.014758 -0.000010 -0.034265 0.368608 -0.000001 7 8 9 10 11 12 1 C -0.012390 0.004905 -0.056454 0.366953 0.369638 -0.037573 2 C 0.000216 -0.000099 -0.002153 -0.043050 -0.035392 0.361519 3 C -0.035095 -0.024613 0.366412 -0.034238 -0.038659 0.000422 4 C -0.000009 0.000002 -0.000006 -0.002287 -0.002009 -0.033443 5 C -0.000001 0.000000 -0.000001 0.002175 0.002001 0.000578 6 C 0.368726 0.365293 -0.047499 0.000864 -0.006325 0.001554 7 H 0.574178 -0.043704 0.006130 0.000165 0.006917 0.000084 8 H -0.043704 0.568809 -0.008213 -0.000210 0.000057 -0.000048 9 H 0.006130 -0.008213 0.611033 -0.002112 0.005295 -0.000139 10 H 0.000165 -0.000210 -0.002112 0.599838 -0.038809 0.006236 11 H 0.006917 0.000057 0.005295 -0.038809 0.590937 -0.005907 12 H 0.000084 -0.000048 -0.000139 0.006236 -0.005907 0.595143 13 H 0.000020 0.000005 0.004306 -0.005607 0.005713 -0.040589 14 H 0.000000 0.000000 0.000001 -0.000006 -0.000004 -0.001259 15 H 0.000000 0.000000 0.000000 -0.000025 -0.000022 -0.000143 16 H 0.000001 0.000000 0.000005 0.001725 0.001550 0.000175 13 14 15 16 1 C -0.040237 0.003964 -0.000034 0.006261 2 C 0.363950 -0.050836 0.005584 -0.014758 3 C -0.002399 -0.000113 -0.000006 -0.000010 4 C -0.034578 0.365566 -0.024080 -0.034265 5 C 0.000692 -0.048085 0.364651 0.368608 6 C 0.000166 0.000000 0.000000 -0.000001 7 H 0.000020 0.000000 0.000000 0.000001 8 H 0.000005 0.000000 0.000000 0.000000 9 H 0.004306 0.000001 0.000000 0.000005 10 H -0.005607 -0.000006 -0.000025 0.001725 11 H 0.005713 -0.000004 -0.000022 0.001550 12 H -0.040589 -0.001259 -0.000143 0.000175 13 H 0.605362 -0.001289 -0.000150 0.000187 14 H -0.001289 0.610859 -0.008910 0.006046 15 H -0.000150 -0.008910 0.571006 -0.044284 16 H 0.000187 0.006046 -0.044284 0.570206 Mulliken atomic charges: 1 1 C -0.308706 2 C -0.296758 3 C -0.044105 4 C -0.057230 5 C -0.338562 6 C -0.340882 7 H 0.134762 8 H 0.137817 9 H 0.123394 10 H 0.148387 11 H 0.145019 12 H 0.153389 13 H 0.144447 14 H 0.124064 15 H 0.136412 16 H 0.138553 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015300 2 C 0.001078 3 C 0.079289 4 C 0.066834 5 C -0.063597 6 C -0.068304 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 861.1467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0448 Y= 0.3140 Z= 0.0657 Tot= 0.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9712 YY= -37.2036 ZZ= -39.1426 XY= -0.0801 XZ= -0.0987 YZ= 0.6910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1346 YY= 0.9022 ZZ= -1.0368 XY= -0.0801 XZ= -0.0987 YZ= 0.6910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6130 YYY= 0.3421 ZZZ= 0.6255 XYY= 3.2214 XXY= 2.1809 XXZ= -2.7113 XZZ= -2.9365 YZZ= 0.6507 YYZ= 0.0024 XYZ= -4.2677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.5886 YYYY= -147.9955 ZZZZ= -80.2464 XXXY= -10.3460 XXXZ= -1.0826 YYYX= 0.4258 YYYZ= 1.1371 ZZZX= 0.1831 ZZZY= 0.9574 XXYY= -183.5649 XXZZ= -184.3769 YYZZ= -36.7080 XXYZ= 4.9321 YYXZ= 0.8764 ZZXY= 1.9868 N-N= 2.139440604371D+02 E-N=-9.698559827960D+02 KE= 2.322210919456D+02 1|1|UNPC-CH-LAPTOP-27-0|FOpt|RB3LYP|6-31G(d)|C6H10|CAS07|11-Feb-2010|0 ||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,- 0.4085714669,-0.3315786373,0.2584002929|C,0.5495176062,0.8266350878,-0 .0691010587|C,-1.8368788589,0.1243367943,0.3831684493|C,2.0095240532,0 .4645583271,-0.168099462|C,2.5504526076,-0.7432212122,-0.0016203635|C, -2.8470033496,-0.2895445034,-0.3825894038|H,-2.700243675,-1.0205336,-1 .1755877485|H,-3.8594458046,0.081265759,-0.2461477727|H,-2.0335794424, 0.8607354391,1.1650584024|H,-0.0891503886,-0.7955492304,1.2034006931|H ,-0.3331767499,-1.1057862632,-0.5153334474|H,0.2353398712,1.2949367694 ,-1.0140647289|H,0.4363689648,1.6178914084,0.6889254877|H,2.6693382097 ,1.3012718793,-0.4038467901|H,3.6218174598,-0.8984450843,-0.0955484949 |H,1.9568040933,-1.6224805936,0.2334067553||Version=IA32W-G09RevA.02|S tate=1-A|HF=-234.6107887|RMSD=3.484e-009|RMSF=1.584e-005|Dipole=0.0171 694,0.1228176,0.0293646|Quadrupole=0.1007023,0.6401365,-0.7408388,-0.0 601818,-0.0753302,0.5533687|PG=C01 [X(C6H10)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 11 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:09:22 2010.