Entering Link 1 = C:\G09W\l1.exe PID= 1056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\Boat_TS\Boat_TS_DFT_6_31G_opt_after_I RC.chk -------------------------------- # opt rb3lyp/6-31g(d) scrf=check -------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1/1,3; 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=1,70=2,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- Boat TS DFT 6-31G optimisation after IRC ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65965 0.91645 -0.4821 C 1.69697 0.13545 0.28719 C 2.27593 -0.96972 -0.13292 C -2.53773 -0.68358 -0.18142 C -1.35249 -0.40211 0.31722 C -0.70286 0.95818 0.26253 H 1.01012 1.93638 -0.61569 H 1.95551 0.53945 1.25178 H -0.77279 -1.17405 0.79035 H -1.36279 1.65953 -0.2359 H -0.53611 1.32604 1.27189 H 0.51538 0.48293 -1.4647 H 3.00758 -1.48607 0.459 H 2.04362 -1.4022 -1.08868 H -3.14271 0.06119 -0.66572 H -2.95459 -1.67123 -0.12537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 estimate D2E/DX2 ! ! R2 R(1,6) 1.5533 estimate D2E/DX2 ! ! R3 R(1,7) 1.0867 estimate D2E/DX2 ! ! R4 R(1,12) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.3165 estimate D2E/DX2 ! ! R6 R(2,8) 1.0773 estimate D2E/DX2 ! ! R7 R(3,13) 1.0735 estimate D2E/DX2 ! ! R8 R(3,14) 1.0745 estimate D2E/DX2 ! ! R9 R(4,5) 1.3163 estimate D2E/DX2 ! ! R10 R(4,15) 1.0748 estimate D2E/DX2 ! ! R11 R(4,16) 1.0735 estimate D2E/DX2 ! ! R12 R(5,6) 1.5085 estimate D2E/DX2 ! ! R13 R(5,9) 1.0751 estimate D2E/DX2 ! ! R14 R(6,10) 1.0844 estimate D2E/DX2 ! ! R15 R(6,11) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8663 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.0673 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.2841 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.4585 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.1878 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.8757 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.0317 estimate D2E/DX2 ! ! A8 A(1,2,8) 115.2962 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.6713 estimate D2E/DX2 ! ! A10 A(2,3,13) 121.8432 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.7813 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.3752 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.9611 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.7771 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.2618 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.5329 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.9142 estimate D2E/DX2 ! ! A18 A(6,5,9) 115.5463 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.7728 estimate D2E/DX2 ! ! A20 A(1,6,10) 109.3213 estimate D2E/DX2 ! ! A21 A(1,6,11) 108.641 estimate D2E/DX2 ! ! A22 A(5,6,10) 109.7444 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.726 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.5334 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 117.2135 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -62.4604 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -122.8078 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 57.5183 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.5141 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.812 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -67.6821 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 170.614 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 53.5369 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 171.9832 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 50.2794 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -66.7977 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 54.674 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -67.0299 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 175.893 estimate D2E/DX2 ! ! D16 D(1,2,3,13) -179.8523 estimate D2E/DX2 ! ! D17 D(1,2,3,14) 0.3355 estimate D2E/DX2 ! ! D18 D(8,2,3,13) -0.1916 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 179.9962 estimate D2E/DX2 ! ! D20 D(15,4,5,6) -0.6501 estimate D2E/DX2 ! ! D21 D(15,4,5,9) -179.6756 estimate D2E/DX2 ! ! D22 D(16,4,5,6) 179.4368 estimate D2E/DX2 ! ! D23 D(16,4,5,9) 0.4113 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -120.8431 estimate D2E/DX2 ! ! D25 D(4,5,6,10) 0.6166 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 118.5686 estimate D2E/DX2 ! ! D27 D(9,5,6,1) 58.2207 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.6804 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -62.3677 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 0.659647 0.916454 -0.482103 2 6 0 1.696968 0.135449 0.287191 3 6 0 2.275931 -0.969723 -0.132920 4 6 0 -2.537733 -0.683579 -0.181417 5 6 0 -1.352494 -0.402111 0.317221 6 6 0 -0.702856 0.958184 0.262532 7 1 0 1.010118 1.936381 -0.615693 8 1 0 1.955512 0.539447 1.251781 9 1 0 -0.772794 -1.174049 0.790349 10 1 0 -1.362788 1.659528 -0.235900 11 1 0 -0.536105 1.326038 1.271895 12 1 0 0.515376 0.482928 -1.464701 13 1 0 3.007582 -1.486073 0.459000 14 1 0 2.043621 -1.402202 -1.088676 15 1 0 -3.142706 0.061186 -0.665715 16 1 0 -2.954592 -1.671228 -0.125374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509244 0.000000 3 C 2.508380 1.316471 0.000000 4 C 3.588002 4.338559 4.822406 0.000000 5 C 2.535004 3.096625 3.700038 1.316304 0.000000 6 C 1.553267 2.537056 3.570207 2.501849 1.508450 7 H 1.086704 2.128454 3.206367 4.431708 3.452652 8 H 2.197215 1.077261 2.073079 4.872279 3.564104 9 H 2.835705 2.840365 3.192005 2.073620 1.075076 10 H 2.168644 3.458113 4.490417 2.621758 2.134574 11 H 2.161965 2.715467 3.892502 3.187035 2.136444 12 H 1.083631 2.141501 2.642610 3.511272 2.729007 13 H 3.488640 2.092023 1.073452 5.639561 4.495034 14 H 2.767577 2.092260 1.074466 4.725288 3.809242 15 H 3.901677 4.933152 5.541504 1.074807 2.094199 16 H 4.459381 5.007126 5.277362 1.073482 2.091236 6 7 8 9 10 6 C 0.000000 7 H 2.159266 0.000000 8 H 2.867207 2.516476 0.000000 9 H 2.197702 3.851038 3.254634 0.000000 10 H 1.084357 2.419002 3.805114 3.070902 0.000000 11 H 1.087169 2.515216 2.612908 2.557018 1.751589 12 H 2.166400 1.754454 3.075135 3.080617 2.534135 13 H 4.447509 4.105851 2.416212 3.807675 5.429348 14 H 3.865271 3.526752 3.042286 3.393373 4.658867 15 H 2.760275 4.556842 5.467847 3.043420 2.430545 16 H 3.483475 5.382767 5.558127 2.417846 3.693237 11 12 13 14 15 11 H 0.000000 12 H 3.050476 0.000000 13 H 4.596356 3.713311 0.000000 14 H 4.435153 2.455737 1.825255 0.000000 15 H 3.485477 3.767998 6.440887 5.405403 0.000000 16 H 4.096956 4.298240 5.993605 5.097300 1.824449 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 -0.659647 0.916454 0.482103 2 6 0 -1.696968 0.135449 -0.287191 3 6 0 -2.275931 -0.969723 0.132920 4 6 0 2.537733 -0.683579 0.181417 5 6 0 1.352494 -0.402111 -0.317221 6 6 0 0.702856 0.958184 -0.262532 7 1 0 -1.010118 1.936381 0.615693 8 1 0 -1.955512 0.539447 -1.251781 9 1 0 0.772794 -1.174049 -0.790349 10 1 0 1.362788 1.659528 0.235900 11 1 0 0.536105 1.326038 -1.271895 12 1 0 -0.515376 0.482928 1.464701 13 1 0 -3.007582 -1.486073 -0.459000 14 1 0 -2.043621 -1.402202 1.088676 15 1 0 3.142706 0.061186 0.665715 16 1 0 2.954592 -1.671228 0.125374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0073102 1.9302331 1.6596110 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641178704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609141342 A.U. after 13 cycles Convg = 0.6918D-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 -- -10.18375 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42871 -0.39132 -0.36967 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02290 0.03388 0.11777 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17746 0.18532 0.19424 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23478 0.29615 0.30829 Alpha virt. eigenvalues -- 0.37471 0.38058 0.49148 0.49635 0.52748 Alpha virt. eigenvalues -- 0.53627 0.55806 0.58052 0.61915 0.63036 Alpha virt. eigenvalues -- 0.64235 0.66512 0.68013 0.69393 0.70684 Alpha virt. eigenvalues -- 0.72681 0.76248 0.84178 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87219 0.89828 0.90786 0.93345 0.94105 Alpha virt. eigenvalues -- 0.94858 0.98075 0.99095 1.00419 1.07889 Alpha virt. eigenvalues -- 1.14622 1.15601 1.24297 1.28948 1.39076 Alpha virt. eigenvalues -- 1.42136 1.48841 1.51410 1.57833 1.63377 Alpha virt. eigenvalues -- 1.68714 1.71516 1.81147 1.85462 1.87401 Alpha virt. eigenvalues -- 1.89778 1.96321 1.99662 2.00361 2.06601 Alpha virt. eigenvalues -- 2.10223 2.19125 2.20764 2.25226 2.25891 Alpha virt. eigenvalues -- 2.35245 2.38452 2.44551 2.50473 2.51706 Alpha virt. eigenvalues -- 2.58187 2.62381 2.79506 2.80843 2.89539 Alpha virt. eigenvalues -- 2.91163 4.12435 4.14805 4.19064 4.34166 Alpha virt. eigenvalues -- 4.42719 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050826 0.403855 -0.035700 -0.001644 -0.047692 0.346134 2 C 0.403855 4.755230 0.694984 0.000239 -0.004699 -0.047643 3 C -0.035700 0.694984 4.994783 0.000183 0.000252 -0.002053 4 C -0.001644 0.000239 0.000183 4.997293 0.696107 -0.034994 5 C -0.047692 -0.004699 0.000252 0.696107 4.759319 0.398314 6 C 0.346134 -0.047643 -0.002053 -0.034994 0.398314 5.064334 7 H 0.360653 -0.033339 0.001382 -0.000020 0.005492 -0.036941 8 H -0.058924 0.368514 -0.049100 -0.000012 -0.000468 -0.001329 9 H -0.003632 0.008770 0.002918 -0.046919 0.368318 -0.059332 10 H -0.029120 0.004438 -0.000089 -0.006398 -0.039350 0.364093 11 H -0.045319 -0.005785 0.000288 0.000533 -0.035589 0.367100 12 H 0.367777 -0.038791 -0.006639 0.001738 -0.002364 -0.036826 13 H 0.005513 -0.025160 0.365884 0.000001 -0.000036 -0.000137 14 H -0.013597 -0.034596 0.370988 -0.000015 0.000060 0.000264 15 H 0.000169 0.000010 -0.000002 0.369149 -0.034573 -0.013637 16 H -0.000131 0.000003 0.000003 0.368020 -0.026527 0.005517 7 8 9 10 11 12 1 C 0.360653 -0.058924 -0.003632 -0.029120 -0.045319 0.367777 2 C -0.033339 0.368514 0.008770 0.004438 -0.005785 -0.038791 3 C 0.001382 -0.049100 0.002918 -0.000089 0.000288 -0.006639 4 C -0.000020 -0.000012 -0.046919 -0.006398 0.000533 0.001738 5 C 0.005492 -0.000468 0.368318 -0.039350 -0.035589 -0.002364 6 C -0.036941 -0.001329 -0.059332 0.364093 0.367100 -0.036826 7 H 0.600805 -0.002277 0.000070 -0.003789 -0.001910 -0.033932 8 H -0.002277 0.612309 0.000161 -0.000072 0.004519 0.005510 9 H 0.000070 0.000161 0.593124 0.005615 -0.001232 0.000063 10 H -0.003789 -0.000072 0.005615 0.594715 -0.034809 -0.002009 11 H -0.001910 0.004519 -0.001232 -0.034809 0.601708 0.005884 12 H -0.033932 0.005510 0.000063 -0.002009 0.005884 0.585850 13 H -0.000230 -0.009058 0.000047 0.000004 0.000003 0.000056 14 H 0.000179 0.006637 0.000088 -0.000010 0.000030 0.006952 15 H -0.000019 0.000000 0.006398 0.007404 0.000220 0.000071 16 H 0.000004 0.000000 -0.008497 0.000043 -0.000234 -0.000062 13 14 15 16 1 C 0.005513 -0.013597 0.000169 -0.000131 2 C -0.025160 -0.034596 0.000010 0.000003 3 C 0.365884 0.370988 -0.000002 0.000003 4 C 0.000001 -0.000015 0.369149 0.368020 5 C -0.000036 0.000060 -0.034573 -0.026527 6 C -0.000137 0.000264 -0.013637 0.005517 7 H -0.000230 0.000179 -0.000019 0.000004 8 H -0.009058 0.006637 0.000000 0.000000 9 H 0.000047 0.000088 0.006398 -0.008497 10 H 0.000004 -0.000010 0.007404 0.000043 11 H 0.000003 0.000030 0.000220 -0.000234 12 H 0.000056 0.006952 0.000071 -0.000062 13 H 0.571039 -0.045460 0.000000 0.000000 14 H -0.045460 0.570925 0.000000 0.000000 15 H 0.000000 0.000000 0.578654 -0.046152 16 H 0.000000 0.000000 -0.046152 0.571585 Mulliken atomic charges: 1 1 C -0.299168 2 C -0.046031 3 C -0.338082 4 C -0.343262 5 C -0.036564 6 C -0.312865 7 H 0.143869 8 H 0.123590 9 H 0.134040 10 H 0.139335 11 H 0.144594 12 H 0.146722 13 H 0.137534 14 H 0.137553 15 H 0.132307 16 H 0.136429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008578 2 C 0.077559 3 C -0.062995 4 C -0.074526 5 C 0.097475 6 C -0.028935 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.8503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1665 Y= 0.3534 Z= -0.0788 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0783 YY= -36.6575 ZZ= -38.0399 XY= 0.6056 XZ= 1.6762 YZ= -0.1263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1531 YY= 1.2678 ZZ= -0.1147 XY= 0.6056 XZ= 1.6762 YZ= -0.1263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8449 YYY= -0.1054 ZZZ= -0.2196 XYY= 0.1630 XXY= -3.5157 XXZ= 0.5143 XZZ= -3.2181 YZZ= 0.7189 YYZ= 0.0074 XYZ= 1.4416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9741 YYYY= -213.7090 ZZZZ= -91.2026 XXXY= 8.4245 XXXZ= 23.9140 YYYX= -3.4421 YYYZ= 1.1502 ZZZX= 1.3442 ZZZY= -2.0986 XXYY= -149.1229 XXZZ= -142.7386 YYZZ= -51.2154 XXYZ= 1.4417 YYXZ= -0.2752 ZZXY= 2.7082 N-N= 2.176641178704D+02 E-N=-9.775641776833D+02 KE= 2.325028683127D+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 -0.001397776 -0.004645396 0.013253502 2 6 -0.011831742 0.015306465 -0.005810864 3 6 0.005911925 -0.009869975 -0.002429087 4 6 -0.010233643 -0.003754651 -0.004020548 5 6 0.012412029 0.014978736 0.004308262 6 6 0.004457285 -0.010917425 -0.006673639 7 1 0.002344896 0.007888071 -0.001619794 8 1 0.002553445 0.003484368 0.009324818 9 1 0.005339424 -0.007809824 0.004534043 10 1 -0.005200864 0.005635171 -0.003055501 11 1 0.001063708 0.003634706 0.007651152 12 1 -0.000444171 -0.002814032 -0.007875190 13 1 0.006850559 -0.005001259 0.005379876 14 1 -0.002143910 -0.003930750 -0.008889676 15 1 -0.005575501 0.006997989 -0.004457972 16 1 -0.004105664 -0.009182194 0.000380619 ------------------------------------------------------------------- Cartesian Forces: Max 0.015306465 RMS 0.007011074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022349302 RMS 0.005362046 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27375 0.31427 0.31507 Eigenvalues --- 0.35142 0.35196 0.35473 0.35559 0.36327 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62819 0.62861 RFO step: Lambda=-4.38785170D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03804448 RMS(Int)= 0.00020119 Iteration 2 RMS(Cart)= 0.00033645 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 -0.00031 0.00000 -0.00099 -0.00099 2.85107 R2 2.93525 0.00097 0.00000 0.00349 0.00349 2.93874 R3 2.05357 0.00836 0.00000 0.02346 0.02346 2.07703 R4 2.04777 0.00833 0.00000 0.02313 0.02313 2.07090 R5 2.48777 0.02235 0.00000 0.03533 0.03533 2.52310 R6 2.03573 0.01027 0.00000 0.02793 0.02793 2.06366 R7 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R8 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 R9 2.48745 0.02227 0.00000 0.03518 0.03518 2.52263 R10 2.03109 0.00999 0.00000 0.02696 0.02696 2.05805 R11 2.02859 0.01006 0.00000 0.02703 0.02703 2.05562 R12 2.85056 -0.00015 0.00000 -0.00046 -0.00046 2.85010 R13 2.03160 0.01048 0.00000 0.02831 0.02831 2.05991 R14 2.04914 0.00821 0.00000 0.02287 0.02287 2.07201 R15 2.05445 0.00850 0.00000 0.02388 0.02388 2.07833 A1 1.95243 0.00428 0.00000 0.02217 0.02212 1.97456 A2 1.90358 -0.00089 0.00000 -0.00240 -0.00239 1.90120 A3 1.92482 -0.00159 0.00000 -0.00500 -0.00511 1.91971 A4 1.89296 -0.00154 0.00000 -0.00806 -0.00807 1.88489 A5 1.90569 -0.00053 0.00000 0.00200 0.00195 1.90763 A6 1.88279 0.00013 0.00000 -0.00993 -0.00997 1.87282 A7 2.18222 0.00174 0.00000 0.00773 0.00773 2.18994 A8 2.01230 -0.00051 0.00000 -0.00170 -0.00170 2.01060 A9 2.08866 -0.00122 0.00000 -0.00604 -0.00604 2.08262 A10 2.12657 0.00035 0.00000 0.00215 0.00215 2.12871 A11 2.12549 -0.00024 0.00000 -0.00143 -0.00143 2.12405 A12 2.03113 -0.00012 0.00000 -0.00072 -0.00072 2.03041 A13 2.12862 -0.00030 0.00000 -0.00180 -0.00180 2.12682 A14 2.12541 0.00041 0.00000 0.00246 0.00246 2.12788 A15 2.02915 -0.00011 0.00000 -0.00066 -0.00066 2.02849 A16 2.17351 0.00129 0.00000 0.00576 0.00576 2.17927 A17 2.09290 -0.00108 0.00000 -0.00553 -0.00553 2.08736 A18 2.01666 -0.00021 0.00000 -0.00024 -0.00024 2.01642 A19 1.95080 0.00429 0.00000 0.02242 0.02237 1.97317 A20 1.90802 -0.00084 0.00000 -0.00158 -0.00162 1.90640 A21 1.89614 -0.00131 0.00000 -0.00529 -0.00534 1.89080 A22 1.91540 -0.00142 0.00000 -0.00464 -0.00470 1.91070 A23 1.91508 -0.00096 0.00000 -0.00133 -0.00136 1.91372 A24 1.87681 0.00008 0.00000 -0.01086 -0.01090 1.86591 D1 2.04576 0.00038 0.00000 0.01138 0.01136 2.05712 D2 -1.09014 0.00043 0.00000 0.01382 0.01381 -1.07633 D3 -2.14340 0.00057 0.00000 0.01371 0.01371 -2.12970 D4 1.00388 0.00062 0.00000 0.01615 0.01615 1.02003 D5 -0.07879 -0.00075 0.00000 -0.00281 -0.00280 -0.08159 D6 3.06850 -0.00070 0.00000 -0.00037 -0.00035 3.06814 D7 -1.18128 -0.00003 0.00000 -0.00114 -0.00116 -1.18244 D8 2.97778 -0.00049 0.00000 -0.00896 -0.00901 2.96877 D9 0.93440 0.00062 0.00000 0.00791 0.00787 0.94226 D10 3.00167 -0.00057 0.00000 -0.00661 -0.00659 2.99509 D11 0.87754 -0.00104 0.00000 -0.01444 -0.01443 0.86311 D12 -1.16584 0.00008 0.00000 0.00244 0.00244 -1.16340 D13 0.95424 0.00043 0.00000 0.00869 0.00873 0.96297 D14 -1.16989 -0.00003 0.00000 0.00087 0.00089 -1.16900 D15 3.06991 0.00108 0.00000 0.01775 0.01776 3.08768 D16 -3.13902 0.00004 0.00000 0.00172 0.00172 -3.13730 D17 0.00586 0.00008 0.00000 0.00275 0.00275 0.00860 D18 -0.00334 -0.00001 0.00000 -0.00081 -0.00081 -0.00415 D19 3.14153 0.00003 0.00000 0.00022 0.00022 -3.14143 D20 -0.01135 -0.00004 0.00000 -0.00132 -0.00132 -0.01266 D21 -3.13593 -0.00003 0.00000 -0.00045 -0.00045 -3.13638 D22 3.13176 -0.00003 0.00000 -0.00100 -0.00100 3.13076 D23 0.00718 -0.00001 0.00000 -0.00014 -0.00014 0.00704 D24 -2.10911 -0.00010 0.00000 -0.00067 -0.00065 -2.10976 D25 0.01076 0.00072 0.00000 0.00905 0.00905 0.01981 D26 2.06941 -0.00060 0.00000 -0.00774 -0.00775 2.06166 D27 1.01614 -0.00012 0.00000 -0.00155 -0.00153 1.01461 D28 3.13601 0.00070 0.00000 0.00817 0.00817 -3.13901 D29 -1.08852 -0.00062 0.00000 -0.00862 -0.00863 -1.09715 Item Value Threshold Converged? Maximum Force 0.022349 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.136342 0.001800 NO RMS Displacement 0.038186 0.001200 NO Predicted change in Energy=-2.221722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664477 0.906278 -0.472434 2 6 0 1.717204 0.136664 0.286317 3 6 0 2.329394 -0.969126 -0.143944 4 6 0 -2.584882 -0.677581 -0.180783 5 6 0 -1.381570 -0.399884 0.326104 6 6 0 -0.707605 0.947657 0.258357 7 1 0 1.008162 1.941390 -0.608378 8 1 0 1.970889 0.540674 1.268647 9 1 0 -0.810078 -1.186820 0.818393 10 1 0 -1.366621 1.660794 -0.250915 11 1 0 -0.546064 1.331923 1.276108 12 1 0 0.530446 0.473602 -1.470312 13 1 0 3.079731 -1.481663 0.453913 14 1 0 2.106416 -1.404923 -1.116335 15 1 0 -3.185119 0.078976 -0.684193 16 1 0 -3.022092 -1.671330 -0.113075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508722 0.000000 3 C 2.529227 1.335167 0.000000 4 C 3.626569 4.403307 4.923054 0.000000 5 C 2.555392 3.145133 3.783680 1.334919 0.000000 6 C 1.555113 2.556988 3.613760 2.521589 1.508206 7 H 1.099117 2.135476 3.229931 4.466745 3.473563 8 H 2.207202 1.092040 2.098436 4.933563 3.607217 9 H 2.867334 2.902045 3.290861 2.099430 1.090055 10 H 2.178010 3.481604 4.537449 2.637627 2.139993 11 H 2.168867 2.744214 3.947104 3.212073 2.144699 12 H 1.095871 2.146548 2.660249 3.562777 2.765121 13 H 3.520488 2.122158 1.087720 5.756494 4.592362 14 H 2.799187 2.120239 1.088661 4.838653 3.905993 15 H 3.943179 4.997798 5.639170 1.089075 2.121980 16 H 4.512648 5.088151 5.397448 1.087785 2.121501 6 7 8 9 10 6 C 0.000000 7 H 2.163929 0.000000 8 H 2.891479 2.532207 0.000000 9 H 2.209103 3.889392 3.304654 0.000000 10 H 1.096460 2.417873 3.834412 3.092260 0.000000 11 H 1.099806 2.517609 2.638406 2.573573 1.764446 12 H 2.178485 1.767921 3.095363 3.129246 2.548572 13 H 4.503749 4.139705 2.446052 3.917957 5.490162 14 H 3.917030 3.558370 3.080886 3.506662 4.712703 15 H 2.789460 4.588894 5.532736 3.082341 2.448839 16 H 3.514813 5.435073 5.633114 2.448548 3.723256 11 12 13 14 15 11 H 0.000000 12 H 3.072200 0.000000 13 H 4.662474 3.744938 0.000000 14 H 4.499974 2.477466 1.849030 0.000000 15 H 3.518134 3.818264 6.555855 5.512627 0.000000 16 H 4.132805 4.366160 6.131043 5.232504 1.848330 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 -0.664029 0.907279 0.474076 2 6 0 -1.716613 0.141878 -0.289122 3 6 0 -2.331754 -0.964029 0.136603 4 6 0 2.582970 -0.681785 0.184467 5 6 0 1.381231 -0.400344 -0.324085 6 6 0 0.709640 0.948249 -0.253750 7 1 0 -1.006066 1.942627 0.612367 8 1 0 -1.967507 0.549259 -1.270776 9 1 0 0.809295 -1.184754 -0.819878 10 1 0 1.368927 1.658647 0.258988 11 1 0 0.550927 1.335819 -1.270693 12 1 0 -0.532875 0.471411 1.470946 13 1 0 -3.081804 -1.473397 -0.464317 14 1 0 -2.111606 -1.403111 1.108161 15 1 0 3.183571 0.072159 0.691350 16 1 0 3.018466 -1.676146 0.114727 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0449095 1.8628045 1.6129857 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5309777194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259088 A.U. after 12 cycles Convg = 0.4163D-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 -0.000331143 -0.001547691 0.002818721 2 6 -0.001072502 -0.000037439 -0.001911429 3 6 -0.000205484 0.000818900 0.000772548 4 6 0.000972076 -0.000356401 0.000531992 5 6 -0.000229847 0.002076059 -0.000393428 6 6 0.000625732 -0.002618925 -0.001978036 7 1 -0.000087370 0.000431179 -0.000303144 8 1 0.000407525 -0.000641782 0.000227962 9 1 -0.000417747 -0.000587606 -0.000152723 10 1 0.000088362 0.000552017 0.000009174 11 1 -0.000141391 0.000435128 0.000517566 12 1 0.000079113 0.000162984 -0.000600029 13 1 -0.000283170 0.000541909 -0.000126556 14 1 -0.000216512 0.000318961 0.000217855 15 1 0.000440492 0.000038882 0.000148651 16 1 0.000371867 0.000413825 0.000220875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818721 RMS 0.000882748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002019459 RMS 0.000606628 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= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3645D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09392 Eigenvalues --- 0.12853 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21775 0.21976 Eigenvalues --- 0.22000 0.22011 0.27315 0.30927 0.31470 Eigenvalues --- 0.34849 0.35181 0.35424 0.35522 0.36322 Eigenvalues --- 0.36565 0.36645 0.36700 0.36795 0.37709 Eigenvalues --- 0.62840 0.66918 RFO step: Lambda=-1.02012082D-04 EMin= 2.29955565D-03 Quartic linear search produced a step of -0.02029. Iteration 1 RMS(Cart)= 0.01805137 RMS(Int)= 0.00012930 Iteration 2 RMS(Cart)= 0.00023508 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85107 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R2 2.93874 -0.00202 -0.00007 -0.00708 -0.00715 2.93159 R3 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R4 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R5 2.52310 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R6 2.06366 0.00006 -0.00057 0.00133 0.00077 2.06442 R7 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 R8 2.05727 -0.00028 -0.00054 0.00038 -0.00016 2.05711 R9 2.52263 -0.00197 -0.00071 -0.00160 -0.00231 2.52032 R10 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 R11 2.05562 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R12 2.85010 -0.00190 0.00001 -0.00594 -0.00593 2.84417 R13 2.05991 0.00014 -0.00057 0.00155 0.00098 2.06088 R14 2.07201 0.00030 -0.00046 0.00179 0.00132 2.07333 R15 2.07833 0.00061 -0.00048 0.00270 0.00221 2.08055 A1 1.97456 0.00031 -0.00045 0.00316 0.00271 1.97727 A2 1.90120 0.00016 0.00005 0.00176 0.00181 1.90300 A3 1.91971 -0.00015 0.00010 -0.00003 0.00007 1.91978 A4 1.88489 -0.00030 0.00016 -0.00268 -0.00252 1.88237 A5 1.90763 0.00011 -0.00004 0.00144 0.00140 1.90903 A6 1.87282 -0.00015 0.00020 -0.00409 -0.00389 1.86893 A7 2.18994 -0.00008 -0.00016 -0.00003 -0.00019 2.18976 A8 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A9 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A10 2.12871 -0.00019 -0.00004 -0.00108 -0.00113 2.12759 A11 2.12405 -0.00025 0.00003 -0.00161 -0.00158 2.12247 A12 2.03041 0.00044 0.00001 0.00268 0.00270 2.03311 A13 2.12682 -0.00031 0.00004 -0.00198 -0.00194 2.12488 A14 2.12788 -0.00013 -0.00005 -0.00070 -0.00075 2.12713 A15 2.02849 0.00044 0.00001 0.00267 0.00268 2.03117 A16 2.17927 -0.00002 -0.00012 0.00017 0.00006 2.17933 A17 2.08736 -0.00073 0.00011 -0.00469 -0.00458 2.08279 A18 2.01642 0.00075 0.00000 0.00454 0.00455 2.02097 A19 1.97317 0.00045 -0.00045 0.00381 0.00335 1.97653 A20 1.90640 -0.00033 0.00003 -0.00126 -0.00124 1.90516 A21 1.89080 -0.00001 0.00011 -0.00097 -0.00086 1.88994 A22 1.91070 0.00024 0.00010 0.00399 0.00409 1.91478 A23 1.91372 -0.00026 0.00003 -0.00198 -0.00195 1.91177 A24 1.86591 -0.00012 0.00022 -0.00410 -0.00388 1.86204 D1 2.05712 0.00017 -0.00023 0.00995 0.00972 2.06684 D2 -1.07633 0.00015 -0.00028 0.00874 0.00846 -1.06788 D3 -2.12970 0.00010 -0.00028 0.00982 0.00954 -2.12015 D4 1.02003 0.00008 -0.00033 0.00861 0.00828 1.02831 D5 -0.08159 -0.00008 0.00006 0.00588 0.00594 -0.07565 D6 3.06814 -0.00010 0.00001 0.00467 0.00467 3.07282 D7 -1.18244 0.00023 0.00002 0.02769 0.02771 -1.15473 D8 2.96877 -0.00015 0.00018 0.02089 0.02107 2.98984 D9 0.94226 0.00019 -0.00016 0.02698 0.02682 0.96908 D10 2.99509 0.00004 0.00013 0.02533 0.02547 3.02055 D11 0.86311 -0.00034 0.00029 0.01854 0.01883 0.88194 D12 -1.16340 0.00000 -0.00005 0.02462 0.02457 -1.13882 D13 0.96297 0.00034 -0.00018 0.03090 0.03073 0.99370 D14 -1.16900 -0.00004 -0.00002 0.02411 0.02409 -1.14491 D15 3.08768 0.00029 -0.00036 0.03019 0.02983 3.11751 D16 -3.13730 -0.00015 -0.00003 -0.00481 -0.00484 3.14104 D17 0.00860 -0.00007 -0.00006 -0.00238 -0.00244 0.00617 D18 -0.00415 -0.00012 0.00002 -0.00351 -0.00350 -0.00765 D19 -3.14143 -0.00004 0.00000 -0.00108 -0.00109 3.14066 D20 -0.01266 0.00006 0.00003 0.00218 0.00220 -0.01046 D21 -3.13638 0.00002 0.00001 0.00013 0.00014 -3.13624 D22 3.13076 0.00014 0.00002 0.00475 0.00477 3.13553 D23 0.00704 0.00010 0.00000 0.00270 0.00271 0.00975 D24 -2.10976 -0.00004 0.00001 -0.00777 -0.00776 -2.11752 D25 0.01981 0.00002 -0.00018 -0.00389 -0.00407 0.01574 D26 2.06166 -0.00014 0.00016 -0.00768 -0.00752 2.05414 D27 1.01461 -0.00001 0.00003 -0.00588 -0.00585 1.00876 D28 -3.13901 0.00005 -0.00017 -0.00200 -0.00216 -3.14117 D29 -1.09715 -0.00011 0.00018 -0.00579 -0.00561 -1.10276 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057136 0.001800 NO RMS Displacement 0.018028 0.001200 NO Predicted change in Energy=-5.266040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666725 0.908352 -0.467713 2 6 0 1.707445 0.126939 0.289346 3 6 0 2.324368 -0.970289 -0.152092 4 6 0 -2.577721 -0.682676 -0.173825 5 6 0 -1.377358 -0.394875 0.331196 6 6 0 -0.709046 0.951098 0.247861 7 1 0 1.015162 1.944424 -0.590754 8 1 0 1.953120 0.510439 1.282326 9 1 0 -0.808415 -1.176773 0.835467 10 1 0 -1.365053 1.658194 -0.275048 11 1 0 -0.558354 1.350790 1.262597 12 1 0 0.540992 0.489147 -1.473439 13 1 0 3.069756 -1.489969 0.445013 14 1 0 2.110982 -1.388811 -1.134080 15 1 0 -3.177093 0.066323 -0.689212 16 1 0 -3.012824 -1.675682 -0.090171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505604 0.000000 3 C 2.525210 1.333930 0.000000 4 C 3.625489 4.385505 4.910567 0.000000 5 C 2.552437 3.128906 3.777226 1.333697 0.000000 6 C 1.551329 2.553506 3.612934 2.517733 1.505068 7 H 1.099996 2.134732 3.225212 4.470379 3.470801 8 H 2.208117 1.092445 2.094739 4.906365 3.579989 9 H 2.867414 2.885735 3.291236 2.096006 1.090572 10 H 2.174283 3.479012 4.531651 2.638272 2.140742 11 H 2.165767 2.752976 3.962175 3.205641 2.141407 12 H 1.096825 2.144579 2.656378 3.576106 2.778177 13 H 3.515618 2.120027 1.087293 5.738352 4.581376 14 H 2.794079 2.118131 1.088575 4.837835 3.911963 15 H 3.941194 4.981964 5.623978 1.088976 2.119665 16 H 4.512079 5.066993 5.383961 1.087370 2.119615 6 7 8 9 10 6 C 0.000000 7 H 2.159367 0.000000 8 H 2.889883 2.538603 0.000000 9 H 2.209749 3.886053 3.266871 0.000000 10 H 1.097161 2.418061 3.840967 3.095178 0.000000 11 H 1.100977 2.502651 2.648410 2.575567 1.763410 12 H 2.176894 1.766861 3.096578 3.150751 2.536891 13 H 4.503002 4.133912 2.439181 3.910341 5.486069 14 H 3.916311 3.550560 3.077513 3.528024 4.701594 15 H 2.784275 4.594775 5.513917 3.079052 2.447258 16 H 3.510218 5.438789 5.596738 2.442362 3.723447 11 12 13 14 15 11 H 0.000000 12 H 3.071951 0.000000 13 H 4.679908 3.740590 0.000000 14 H 4.513848 2.471186 1.850140 0.000000 15 H 3.509588 3.823342 6.536944 5.502641 0.000000 16 H 4.124796 4.385148 6.108903 5.236930 1.849437 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 -0.666675 0.912662 0.464034 2 6 0 -1.706337 0.133233 -0.296515 3 6 0 -2.328354 -0.961609 0.143696 4 6 0 2.574405 -0.688128 0.186464 5 6 0 1.377096 -0.397546 -0.324184 6 6 0 0.712326 0.950464 -0.245579 7 1 0 -1.012645 1.949902 0.584159 8 1 0 -1.946563 0.516094 -1.291074 9 1 0 0.808100 -1.178480 -0.829885 10 1 0 1.368087 1.656370 0.279242 11 1 0 0.567222 1.349213 -1.261500 12 1 0 -0.546547 0.494461 1.470861 13 1 0 -3.072630 -1.479943 -0.455961 14 1 0 -2.120470 -1.379413 1.127169 15 1 0 3.173686 0.059835 0.703457 16 1 0 3.006993 -1.682499 0.106046 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0292884 1.8723785 1.6192980 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7947049745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319745 A.U. after 11 cycles Convg = 0.3905D-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 -0.000166641 -0.000200483 0.000721750 2 6 -0.000121049 0.000262150 -0.000344626 3 6 0.000233627 -0.000038650 0.000032681 4 6 -0.000174990 -0.000226860 0.000077649 5 6 -0.000088341 0.000477880 0.000010200 6 6 0.000324596 -0.000640222 -0.000413941 7 1 0.000013838 -0.000002775 -0.000174491 8 1 0.000043215 -0.000248089 -0.000052904 9 1 -0.000202479 0.000022399 -0.000187066 10 1 0.000056533 -0.000011659 0.000110166 11 1 -0.000105947 0.000153239 0.000065159 12 1 0.000084374 0.000064349 -0.000028657 13 1 -0.000186975 0.000174825 -0.000092472 14 1 -0.000026301 0.000090463 0.000191784 15 1 0.000180316 -0.000105873 0.000055782 16 1 0.000136223 0.000229307 0.000028986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721750 RMS 0.000220679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000577338 RMS 0.000157604 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= -6.07D-05 DEPred=-5.27D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 8.34D-02 DXNew= 5.6584D-01 2.5028D-01 Trust test= 1.15D+00 RLast= 8.34D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01702 0.01709 Eigenvalues --- 0.03144 0.03194 0.03195 0.03208 0.03958 Eigenvalues --- 0.04049 0.04883 0.05394 0.09412 0.09467 Eigenvalues --- 0.12761 0.12940 0.14510 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20719 0.21971 Eigenvalues --- 0.22001 0.22023 0.27763 0.30995 0.31479 Eigenvalues --- 0.34911 0.35186 0.35507 0.35532 0.36340 Eigenvalues --- 0.36635 0.36655 0.36713 0.36795 0.37466 Eigenvalues --- 0.62839 0.66174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.60456764D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18054 -0.18054 Iteration 1 RMS(Cart)= 0.01141812 RMS(Int)= 0.00002422 Iteration 2 RMS(Cart)= 0.00004770 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84518 -0.00030 -0.00106 -0.00094 -0.00201 2.84317 R2 2.93159 -0.00023 -0.00129 -0.00071 -0.00200 2.92959 R3 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R4 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07309 R5 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R6 2.06442 -0.00013 0.00014 -0.00026 -0.00013 2.06430 R7 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R8 2.05711 -0.00020 -0.00003 -0.00048 -0.00050 2.05660 R9 2.52032 -0.00017 -0.00042 -0.00002 -0.00043 2.51989 R10 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 R11 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R12 2.84417 -0.00029 -0.00107 -0.00088 -0.00195 2.84222 R13 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R14 2.07333 -0.00009 0.00024 -0.00022 0.00002 2.07336 R15 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 A1 1.97727 0.00046 0.00049 0.00309 0.00358 1.98085 A2 1.90300 -0.00012 0.00033 -0.00075 -0.00042 1.90258 A3 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A4 1.88237 -0.00012 -0.00045 -0.00061 -0.00106 1.88131 A5 1.90903 -0.00004 0.00025 0.00057 0.00081 1.90985 A6 1.86893 -0.00003 -0.00070 -0.00209 -0.00279 1.86614 A7 2.18976 0.00006 -0.00003 0.00040 0.00036 2.19012 A8 2.01562 0.00018 0.00091 0.00122 0.00212 2.01774 A9 2.07779 -0.00024 -0.00087 -0.00161 -0.00248 2.07530 A10 2.12759 -0.00006 -0.00020 -0.00040 -0.00060 2.12699 A11 2.12247 -0.00002 -0.00029 -0.00012 -0.00041 2.12207 A12 2.03311 0.00008 0.00049 0.00053 0.00101 2.03412 A13 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A14 2.12713 -0.00003 -0.00014 -0.00019 -0.00032 2.12680 A15 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 A16 2.17933 0.00015 0.00001 0.00087 0.00088 2.18021 A17 2.08279 -0.00025 -0.00083 -0.00155 -0.00238 2.08041 A18 2.02097 0.00009 0.00082 0.00069 0.00151 2.02248 A19 1.97653 0.00058 0.00061 0.00374 0.00434 1.98086 A20 1.90516 -0.00015 -0.00022 -0.00096 -0.00118 1.90398 A21 1.88994 -0.00012 -0.00016 0.00020 0.00004 1.88998 A22 1.91478 -0.00020 0.00074 -0.00154 -0.00080 1.91398 A23 1.91177 -0.00013 -0.00035 0.00032 -0.00003 1.91173 A24 1.86204 0.00000 -0.00070 -0.00208 -0.00278 1.85925 D1 2.06684 0.00008 0.00176 0.00863 0.01039 2.07723 D2 -1.06788 0.00007 0.00153 0.00826 0.00978 -1.05809 D3 -2.12015 0.00013 0.00172 0.00934 0.01107 -2.10909 D4 1.02831 0.00013 0.00149 0.00897 0.01047 1.03878 D5 -0.07565 -0.00007 0.00107 0.00609 0.00716 -0.06849 D6 3.07282 -0.00007 0.00084 0.00571 0.00656 3.07938 D7 -1.15473 -0.00006 0.00500 -0.01274 -0.00774 -1.16247 D8 2.98984 -0.00009 0.00380 -0.01262 -0.00882 2.98102 D9 0.96908 0.00006 0.00484 -0.00975 -0.00491 0.96417 D10 3.02055 -0.00011 0.00460 -0.01333 -0.00873 3.01182 D11 0.88194 -0.00013 0.00340 -0.01321 -0.00981 0.87213 D12 -1.13882 0.00001 0.00444 -0.01034 -0.00590 -1.14473 D13 0.99370 0.00001 0.00555 -0.01082 -0.00527 0.98843 D14 -1.14491 -0.00001 0.00435 -0.01070 -0.00635 -1.15127 D15 3.11751 0.00014 0.00539 -0.00783 -0.00244 3.11506 D16 3.14104 -0.00001 -0.00087 -0.00018 -0.00105 3.13999 D17 0.00617 -0.00004 -0.00044 -0.00157 -0.00201 0.00416 D18 -0.00765 0.00000 -0.00063 0.00022 -0.00042 -0.00807 D19 3.14066 -0.00004 -0.00020 -0.00118 -0.00137 3.13928 D20 -0.01046 0.00005 0.00040 0.00195 0.00234 -0.00812 D21 -3.13624 0.00004 0.00003 0.00137 0.00139 -3.13485 D22 3.13553 0.00003 0.00086 0.00114 0.00200 3.13753 D23 0.00975 0.00002 0.00049 0.00056 0.00105 0.01079 D24 -2.11752 0.00000 -0.00140 -0.00393 -0.00533 -2.12286 D25 0.01574 0.00006 -0.00074 -0.00370 -0.00444 0.01130 D26 2.05414 -0.00014 -0.00136 -0.00693 -0.00829 2.04585 D27 1.00876 0.00001 -0.00106 -0.00339 -0.00444 1.00432 D28 -3.14117 0.00006 -0.00039 -0.00316 -0.00354 3.13847 D29 -1.10276 -0.00014 -0.00101 -0.00638 -0.00739 -1.11016 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037125 0.001800 NO RMS Displacement 0.011401 0.001200 NO Predicted change in Energy=-8.905037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666619 0.900939 -0.467180 2 6 0 1.710641 0.126294 0.290176 3 6 0 2.338459 -0.963916 -0.152438 4 6 0 -2.588657 -0.676463 -0.171115 5 6 0 -1.384707 -0.396261 0.329013 6 6 0 -0.708996 0.944895 0.246326 7 1 0 1.012207 1.937622 -0.595184 8 1 0 1.951653 0.507013 1.285292 9 1 0 -0.820101 -1.183623 0.829238 10 1 0 -1.361624 1.655524 -0.276048 11 1 0 -0.559156 1.344995 1.261495 12 1 0 0.542986 0.479161 -1.472313 13 1 0 3.086488 -1.477875 0.445549 14 1 0 2.130628 -1.381745 -1.135616 15 1 0 -3.184732 0.076631 -0.683786 16 1 0 -3.029021 -1.666562 -0.085936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504541 0.000000 3 C 2.524241 1.333649 0.000000 4 C 3.629418 4.397860 4.935529 0.000000 5 C 2.554328 3.139388 3.796840 1.333467 0.000000 6 C 1.550271 2.554736 3.617949 2.517178 1.504036 7 H 1.100240 2.133678 3.220853 4.469843 3.470785 8 H 2.208540 1.092378 2.092921 4.912855 3.586317 9 H 2.869919 2.900195 3.314885 2.094208 1.090387 10 H 2.172487 3.478213 4.535125 2.637192 2.139264 11 H 2.165185 2.753302 3.965659 3.202739 2.140802 12 H 1.097029 2.143432 2.654857 3.582704 2.779774 13 H 3.513914 2.119069 1.086872 5.764529 4.601636 14 H 2.792986 2.117417 1.088308 4.868195 3.933687 15 H 3.944529 4.991568 5.645414 1.088709 2.118838 16 H 4.516100 5.081357 5.413684 1.086955 2.118871 6 7 8 9 10 6 C 0.000000 7 H 2.157819 0.000000 8 H 2.889679 2.542714 0.000000 9 H 2.209688 3.889537 3.278545 0.000000 10 H 1.097174 2.411742 3.838576 3.094456 0.000000 11 H 1.101408 2.503526 2.647063 2.578536 1.761937 12 H 2.176715 1.765398 3.096692 3.149602 2.538192 13 H 4.507239 4.129333 2.435734 3.936399 5.488587 14 H 3.922561 3.544169 3.075750 3.550592 4.707407 15 H 2.783569 4.591888 5.517694 3.077167 2.445991 16 H 3.508935 5.438842 5.604623 2.439282 3.721909 11 12 13 14 15 11 H 0.000000 12 H 3.072147 0.000000 13 H 4.682423 3.738661 0.000000 14 H 4.518428 2.469199 1.850134 0.000000 15 H 3.505212 3.831408 6.558969 5.530285 0.000000 16 H 4.121320 4.391515 6.141459 5.273037 1.849430 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 -0.666543 0.906418 0.462101 2 6 0 -1.709457 0.133255 -0.298290 3 6 0 -2.342992 -0.953739 0.144088 4 6 0 2.584898 -0.682435 0.185791 5 6 0 1.384302 -0.399570 -0.320856 6 6 0 0.712629 0.944009 -0.244872 7 1 0 -1.009321 1.944558 0.585775 8 1 0 -1.944417 0.512192 -1.295532 9 1 0 0.819516 -1.186361 -0.821775 10 1 0 1.365075 1.653836 0.278817 11 1 0 0.568999 1.341976 -1.261776 12 1 0 -0.549143 0.486834 1.468898 13 1 0 -3.089824 -1.466780 -0.456179 14 1 0 -2.141276 -1.369708 1.129327 15 1 0 3.180979 0.070018 0.699395 16 1 0 3.022398 -1.674192 0.105278 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1002823 1.8577171 1.6115359 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7000188170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327554 A.U. after 10 cycles Convg = 0.2856D-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 -0.000053685 0.000199500 -0.000091475 2 6 0.000010745 -0.000010613 0.000237618 3 6 0.000078894 -0.000143700 -0.000136890 4 6 -0.000172649 0.000024206 -0.000048414 5 6 0.000120004 -0.000160118 0.000059218 6 6 0.000043565 0.000283462 0.000029048 7 1 0.000002281 -0.000055153 -0.000013560 8 1 -0.000075956 0.000010419 -0.000041940 9 1 0.000057192 0.000019224 -0.000003084 10 1 -0.000007037 -0.000050506 0.000010390 11 1 -0.000028841 -0.000047189 -0.000067144 12 1 0.000013396 -0.000009406 0.000073167 13 1 0.000015694 -0.000004465 -0.000011030 14 1 0.000021481 -0.000031571 0.000017828 15 1 -0.000024538 -0.000028187 -0.000005843 16 1 -0.000000547 0.000004097 -0.000007889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283462 RMS 0.000085002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245904 RMS 0.000059093 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= -7.81D-06 DEPred=-8.91D-06 R= 8.77D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.6584D-01 1.0757D-01 Trust test= 8.77D-01 RLast= 3.59D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00515 0.00652 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05146 0.05394 0.09446 0.09470 Eigenvalues --- 0.12763 0.12980 0.15503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16102 0.21547 0.21973 Eigenvalues --- 0.22010 0.22191 0.27672 0.31467 0.31752 Eigenvalues --- 0.35010 0.35186 0.35506 0.35552 0.36356 Eigenvalues --- 0.36630 0.36653 0.36712 0.36796 0.37317 Eigenvalues --- 0.62855 0.68245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.95501120D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84155 0.21287 -0.05442 Iteration 1 RMS(Cart)= 0.00402085 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84317 0.00016 0.00000 0.00029 0.00028 2.84346 R2 2.92959 0.00000 -0.00007 -0.00004 -0.00011 2.92948 R3 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R4 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R5 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 R6 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R7 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R8 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 R9 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R10 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R11 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R12 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84245 R13 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R14 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R15 2.08136 -0.00008 -0.00001 -0.00014 -0.00014 2.08121 A1 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A2 1.90258 0.00004 0.00016 0.00024 0.00040 1.90298 A3 1.91927 -0.00002 0.00008 -0.00064 -0.00056 1.91871 A4 1.88131 0.00003 0.00003 0.00031 0.00035 1.88165 A5 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A6 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86605 A7 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A8 2.01774 -0.00006 -0.00006 -0.00013 -0.00019 2.01755 A9 2.07530 0.00007 0.00013 0.00004 0.00017 2.07548 A10 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A11 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A12 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 A13 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A14 2.12680 -0.00002 0.00001 -0.00015 -0.00014 2.12667 A15 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A16 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A17 2.08041 0.00004 0.00013 -0.00005 0.00007 2.08048 A18 2.02248 -0.00008 0.00001 -0.00028 -0.00027 2.02221 A19 1.98086 -0.00012 -0.00050 0.00030 -0.00021 1.98065 A20 1.90398 0.00008 0.00012 0.00043 0.00055 1.90453 A21 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A22 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A23 1.91173 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A24 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 D1 2.07723 0.00000 -0.00112 0.00384 0.00273 2.07995 D2 -1.05809 0.00000 -0.00109 0.00339 0.00230 -1.05579 D3 -2.10909 0.00003 -0.00123 0.00465 0.00341 -2.10567 D4 1.03878 0.00002 -0.00121 0.00420 0.00299 1.04177 D5 -0.06849 0.00003 -0.00081 0.00404 0.00323 -0.06526 D6 3.07938 0.00002 -0.00078 0.00359 0.00281 3.08218 D7 -1.16247 0.00007 0.00273 0.00338 0.00611 -1.15636 D8 2.98102 0.00006 0.00254 0.00310 0.00564 2.98667 D9 0.96417 0.00001 0.00224 0.00316 0.00539 0.96956 D10 3.01182 0.00004 0.00277 0.00263 0.00540 3.01722 D11 0.87213 0.00003 0.00258 0.00235 0.00493 0.87706 D12 -1.14473 -0.00002 0.00227 0.00241 0.00468 -1.14005 D13 0.98843 0.00001 0.00251 0.00281 0.00532 0.99375 D14 -1.15127 0.00000 0.00232 0.00253 0.00485 -1.14641 D15 3.11506 -0.00004 0.00201 0.00259 0.00460 3.11967 D16 3.13999 -0.00002 -0.00010 -0.00049 -0.00059 3.13940 D17 0.00416 -0.00001 0.00019 -0.00076 -0.00057 0.00358 D18 -0.00807 -0.00001 -0.00012 -0.00003 -0.00015 -0.00822 D19 3.13928 0.00000 0.00016 -0.00029 -0.00014 3.13915 D20 -0.00812 0.00000 -0.00025 0.00059 0.00034 -0.00778 D21 -3.13485 0.00000 -0.00021 0.00012 -0.00010 -3.13495 D22 3.13753 0.00000 -0.00006 0.00033 0.00027 3.13780 D23 0.01079 -0.00001 -0.00002 -0.00015 -0.00016 0.01063 D24 -2.12286 -0.00005 0.00042 -0.00397 -0.00355 -2.12640 D25 0.01130 -0.00001 0.00048 -0.00334 -0.00286 0.00844 D26 2.04585 -0.00001 0.00090 -0.00390 -0.00300 2.04286 D27 1.00432 -0.00004 0.00039 -0.00351 -0.00312 1.00120 D28 3.13847 -0.00001 0.00044 -0.00288 -0.00243 3.13604 D29 -1.11016 0.00000 0.00087 -0.00344 -0.00258 -1.11273 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011926 0.001800 NO RMS Displacement 0.004020 0.001200 NO Predicted change in Energy=-1.101333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667501 0.902257 -0.466633 2 6 0 1.708678 0.123961 0.291196 3 6 0 2.337839 -0.964663 -0.153871 4 6 0 -2.587954 -0.677671 -0.169026 5 6 0 -1.383649 -0.395161 0.329279 6 6 0 -0.709507 0.946766 0.244022 7 1 0 1.015032 1.938534 -0.592220 8 1 0 1.946380 0.500702 1.288541 9 1 0 -0.817512 -1.180920 0.830292 10 1 0 -1.362186 1.655279 -0.281058 11 1 0 -0.561920 1.349372 1.258446 12 1 0 0.545416 0.482388 -1.472679 13 1 0 3.083926 -1.481021 0.444429 14 1 0 2.133197 -1.378675 -1.139298 15 1 0 -3.185669 0.073657 -0.682317 16 1 0 -3.026884 -1.668175 -0.081631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504692 0.000000 3 C 2.524528 1.333804 0.000000 4 C 3.630803 4.394936 4.934170 0.000000 5 C 2.554210 3.135829 3.795688 1.333593 0.000000 6 C 1.550214 2.554770 3.619143 2.517532 1.504162 7 H 1.100191 2.134068 3.220330 4.472710 3.471162 8 H 2.208487 1.092306 2.093105 4.906450 3.579364 9 H 2.868258 2.893954 3.312338 2.094364 1.090386 10 H 2.172812 3.478881 4.535467 2.637748 2.139457 11 H 2.165015 2.755507 3.969635 3.201780 2.140557 12 H 1.096961 2.143107 2.654430 3.586538 2.781805 13 H 3.514137 2.119141 1.086846 5.761243 4.599085 14 H 2.793455 2.117651 1.088279 4.870534 3.936016 15 H 3.947153 4.990480 5.645043 1.088681 2.119055 16 H 4.517060 5.077037 5.411137 1.086920 2.118876 6 7 8 9 10 6 C 0.000000 7 H 2.157994 0.000000 8 H 2.888551 2.544019 0.000000 9 H 2.209620 3.887512 3.267559 0.000000 10 H 1.097128 2.414171 3.839700 3.094478 0.000000 11 H 1.101331 2.501770 2.648153 2.578957 1.761839 12 H 2.176589 1.765250 3.096349 3.150848 2.536647 13 H 4.508264 4.128962 2.435931 3.931942 5.489137 14 H 3.924565 3.543087 3.075932 3.553178 4.707351 15 H 2.784206 4.596931 5.514035 3.077356 2.446963 16 H 3.509160 5.441152 5.595959 2.439334 3.722410 11 12 13 14 15 11 H 0.000000 12 H 3.071954 0.000000 13 H 4.686784 3.738224 0.000000 14 H 4.522728 2.468957 1.850015 0.000000 15 H 3.504008 3.835717 6.557012 5.532489 0.000000 16 H 4.120370 4.395596 6.136267 5.275311 1.849329 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 -0.667376 0.908455 0.460285 2 6 0 -1.707355 0.131189 -0.300241 3 6 0 -2.342832 -0.953519 0.145417 4 6 0 2.583826 -0.684347 0.185696 5 6 0 1.383216 -0.399285 -0.320019 6 6 0 0.713531 0.945380 -0.243203 7 1 0 -1.011785 1.946437 0.580271 8 1 0 -1.938394 0.505156 -1.300192 9 1 0 0.816879 -1.184803 -0.821183 10 1 0 1.365999 1.653428 0.282767 11 1 0 0.572790 1.344825 -1.259848 12 1 0 -0.552155 0.491811 1.468479 13 1 0 -3.087617 -1.469341 -0.454964 14 1 0 -2.144925 -1.364680 1.133410 15 1 0 3.181550 0.066672 0.699430 16 1 0 3.019597 -1.676748 0.104220 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910231 1.8590987 1.6120044 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7045087904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. SCF Done: E(RB3LYP) = -234.611328853 A.U. after 8 cycles Convg = 0.7685D-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 -0.000067434 0.000065030 -0.000106490 2 6 0.000062132 -0.000037240 0.000114882 3 6 -0.000007857 0.000018966 -0.000050789 4 6 -0.000014607 0.000047533 0.000004888 5 6 -0.000026491 -0.000119504 -0.000014294 6 6 0.000054544 0.000149328 0.000064445 7 1 0.000014793 -0.000028336 0.000010229 8 1 -0.000031990 0.000008980 0.000005101 9 1 0.000031708 0.000012207 -0.000012264 10 1 0.000008784 -0.000021626 -0.000013132 11 1 -0.000015152 -0.000022439 -0.000011338 12 1 -0.000004404 -0.000017795 0.000016251 13 1 0.000019808 -0.000013292 0.000009623 14 1 0.000003552 -0.000018093 -0.000001438 15 1 -0.000014481 -0.000005328 -0.000016226 16 1 -0.000012905 -0.000018389 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149328 RMS 0.000044820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090768 RMS 0.000022025 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= -1.30D-06 DEPred=-1.10D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6584D-01 5.6370D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01705 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05094 0.05399 0.09414 0.09468 Eigenvalues --- 0.12876 0.13000 0.15134 0.15933 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21374 0.21932 Eigenvalues --- 0.21972 0.22172 0.27485 0.30949 0.31490 Eigenvalues --- 0.34946 0.35190 0.35483 0.35561 0.36354 Eigenvalues --- 0.36641 0.36665 0.36718 0.36796 0.37534 Eigenvalues --- 0.62869 0.67645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.46103437D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34218 -0.28309 -0.09559 0.03650 Iteration 1 RMS(Cart)= 0.00253072 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84346 0.00009 0.00019 0.00011 0.00031 2.84376 R2 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92929 R3 2.07906 -0.00002 -0.00006 -0.00002 -0.00009 2.07897 R4 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R5 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 R6 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R7 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R8 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 R9 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R10 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R11 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R12 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R13 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R14 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R15 2.08121 -0.00002 -0.00008 0.00001 -0.00007 2.08114 A1 1.98080 -0.00003 0.00009 -0.00027 -0.00017 1.98062 A2 1.90298 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A3 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A4 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A5 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A6 1.86605 0.00000 -0.00005 0.00017 0.00012 1.86618 A7 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A8 2.01755 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A9 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A10 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A11 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A12 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 A13 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A14 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A15 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A16 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A17 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A18 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A19 1.98065 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A20 1.90453 0.00001 0.00016 -0.00001 0.00016 1.90469 A21 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A22 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A23 1.91133 0.00000 -0.00007 -0.00009 -0.00017 1.91116 A24 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 D1 2.07995 0.00001 0.00119 0.00224 0.00344 2.08339 D2 -1.05579 0.00001 0.00106 0.00190 0.00296 -1.05283 D3 -2.10567 0.00001 0.00147 0.00192 0.00339 -2.10228 D4 1.04177 0.00001 0.00134 0.00158 0.00291 1.04469 D5 -0.06526 0.00002 0.00131 0.00210 0.00341 -0.06185 D6 3.08218 0.00001 0.00118 0.00176 0.00293 3.08512 D7 -1.15636 -0.00001 0.00062 -0.00107 -0.00045 -1.15680 D8 2.98667 0.00000 0.00064 -0.00102 -0.00038 2.98628 D9 0.96956 -0.00002 0.00058 -0.00130 -0.00072 0.96884 D10 3.01722 0.00001 0.00040 -0.00064 -0.00024 3.01698 D11 0.87706 0.00002 0.00042 -0.00060 -0.00018 0.87688 D12 -1.14005 0.00000 0.00036 -0.00087 -0.00052 -1.14056 D13 0.99375 -0.00001 0.00039 -0.00093 -0.00054 0.99321 D14 -1.14641 0.00000 0.00041 -0.00088 -0.00048 -1.14689 D15 3.11967 -0.00002 0.00034 -0.00116 -0.00082 3.11885 D16 3.13940 -0.00001 -0.00009 -0.00049 -0.00058 3.13882 D17 0.00358 -0.00001 -0.00023 -0.00043 -0.00066 0.00293 D18 -0.00822 0.00000 0.00005 -0.00014 -0.00009 -0.00831 D19 3.13915 0.00000 -0.00009 -0.00008 -0.00016 3.13899 D20 -0.00778 0.00001 0.00017 0.00036 0.00053 -0.00725 D21 -3.13495 0.00000 0.00004 0.00004 0.00008 -3.13486 D22 3.13780 0.00001 0.00004 0.00044 0.00048 3.13828 D23 0.01063 0.00000 -0.00009 0.00013 0.00004 0.01067 D24 -2.12640 -0.00001 -0.00125 -0.00232 -0.00356 -2.12996 D25 0.00844 -0.00002 -0.00109 -0.00244 -0.00353 0.00491 D26 2.04286 -0.00001 -0.00124 -0.00220 -0.00345 2.03941 D27 1.00120 -0.00001 -0.00112 -0.00201 -0.00313 0.99807 D28 3.13604 -0.00002 -0.00096 -0.00213 -0.00310 3.13294 D29 -1.11273 -0.00001 -0.00111 -0.00190 -0.00301 -1.11574 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008806 0.001800 NO RMS Displacement 0.002531 0.001200 NO Predicted change in Energy=-2.887607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667680 0.901407 -0.467010 2 6 0 1.708299 0.123182 0.291980 3 6 0 2.340004 -0.963764 -0.153708 4 6 0 -2.589852 -0.676695 -0.167536 5 6 0 -1.384078 -0.395346 0.327962 6 6 0 -0.709548 0.946590 0.242963 7 1 0 1.015692 1.937440 -0.592887 8 1 0 1.943364 0.498833 1.290340 9 1 0 -0.816896 -1.181833 0.826657 10 1 0 -1.361826 1.655188 -0.282438 11 1 0 -0.562361 1.349001 1.257481 12 1 0 0.546134 0.480941 -1.472856 13 1 0 3.085829 -1.479869 0.445175 14 1 0 2.137856 -1.376672 -1.140113 15 1 0 -3.188638 0.075349 -0.678532 16 1 0 -3.028971 -1.667122 -0.080007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504855 0.000000 3 C 2.524616 1.333844 0.000000 4 C 3.632025 4.396027 4.938226 0.000000 5 C 2.554067 3.135755 3.797880 1.333629 0.000000 6 C 1.550116 2.554679 3.620298 2.517758 1.504329 7 H 1.100146 2.134064 3.219265 4.473765 3.471130 8 H 2.208555 1.092288 2.093272 4.904826 3.577373 9 H 2.866606 2.892326 3.312807 2.094506 1.090392 10 H 2.172820 3.478889 4.536411 2.637978 2.139573 11 H 2.164997 2.755126 3.970398 3.200756 2.140554 12 H 1.096946 2.143191 2.654297 3.588647 2.781464 13 H 3.514258 2.119159 1.086868 5.764882 4.601087 14 H 2.793587 2.117775 1.088279 4.877202 3.939831 15 H 3.949469 4.992411 5.649874 1.088683 2.119202 16 H 4.518003 5.077922 5.415352 1.086938 2.118851 6 7 8 9 10 6 C 0.000000 7 H 2.157981 0.000000 8 H 2.887114 2.544939 0.000000 9 H 2.209616 3.886303 3.264763 0.000000 10 H 1.097099 2.414257 3.838629 3.094468 0.000000 11 H 1.101293 2.502074 2.646228 2.579829 1.761888 12 H 2.176603 1.765282 3.096422 3.148084 2.536979 13 H 4.509266 4.128081 2.436143 3.932635 5.489959 14 H 3.926595 3.541475 3.076110 3.554815 4.709093 15 H 2.784619 4.599034 5.513007 3.077541 2.447453 16 H 3.509349 5.441987 5.594044 2.439431 3.722647 11 12 13 14 15 11 H 0.000000 12 H 3.071975 0.000000 13 H 4.687392 3.738138 0.000000 14 H 4.524260 2.468810 1.849985 0.000000 15 H 3.502523 3.839789 6.561278 5.540123 0.000000 16 H 4.119471 4.397225 6.140168 5.282452 1.849306 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 -0.667450 0.908124 0.459857 2 6 0 -1.706953 0.130579 -0.301355 3 6 0 -2.345271 -0.951950 0.145657 4 6 0 2.585513 -0.683823 0.185003 5 6 0 1.383540 -0.400014 -0.318265 6 6 0 0.713767 0.944872 -0.242816 7 1 0 -1.012118 1.946035 0.579299 8 1 0 -1.935150 0.502732 -1.302615 9 1 0 0.816022 -1.186499 -0.816581 10 1 0 1.365934 1.653259 0.283009 11 1 0 0.573637 1.343375 -1.259873 12 1 0 -0.552983 0.491628 1.468183 13 1 0 -3.089839 -1.467811 -0.455001 14 1 0 -2.150071 -1.361285 1.134946 15 1 0 3.184435 0.068152 0.695942 16 1 0 3.021257 -1.676311 0.104203 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006716 1.8572166 1.6108928 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874617904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles Convg = 0.3256D-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 -0.000014814 0.000000089 -0.000019606 2 6 0.000033199 -0.000032613 -0.000004777 3 6 -0.000013298 0.000036677 0.000011727 4 6 0.000031373 0.000019320 0.000018502 5 6 -0.000049183 -0.000028491 -0.000018377 6 6 0.000009041 0.000022428 0.000017026 7 1 0.000018717 0.000002917 0.000001167 8 1 -0.000010360 0.000005905 0.000009496 9 1 0.000011018 0.000003392 -0.000007451 10 1 -0.000004744 -0.000004313 -0.000003647 11 1 -0.000005153 0.000000245 0.000004748 12 1 0.000000498 -0.000004138 0.000003122 13 1 0.000006674 -0.000011403 0.000005927 14 1 -0.000002311 -0.000002027 -0.000002758 15 1 -0.000002187 0.000003000 -0.000008019 16 1 -0.000008467 -0.000010987 -0.000007079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049183 RMS 0.000015847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027081 RMS 0.000008194 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= -4.30D-07 DEPred=-2.89D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04363 0.05017 0.05401 0.09363 0.09471 Eigenvalues --- 0.12786 0.13013 0.14778 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21369 0.21957 Eigenvalues --- 0.21976 0.22174 0.27887 0.30539 0.31479 Eigenvalues --- 0.35085 0.35222 0.35504 0.35579 0.36378 Eigenvalues --- 0.36640 0.36668 0.36722 0.36797 0.38118 Eigenvalues --- 0.62867 0.69527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26883925D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36399 -0.40451 0.05027 -0.01502 0.00527 Iteration 1 RMS(Cart)= 0.00114953 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R2 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R3 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R4 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R5 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R6 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R7 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R8 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R9 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R10 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R11 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R12 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R13 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R14 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R15 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 A1 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A2 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A3 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A4 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A5 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A6 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A7 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A8 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A9 2.07572 0.00001 0.00008 0.00002 0.00010 2.07582 A10 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A11 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A12 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 A13 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A14 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A15 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A16 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A17 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A18 2.02198 -0.00001 -0.00008 -0.00003 -0.00012 2.02186 A19 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A20 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A21 1.89002 0.00000 0.00006 -0.00001 0.00005 1.89007 A22 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A23 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A24 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 D1 2.08339 0.00000 0.00119 -0.00004 0.00115 2.08454 D2 -1.05283 0.00000 0.00103 0.00008 0.00112 -1.05171 D3 -2.10228 0.00001 0.00115 0.00005 0.00120 -2.10108 D4 1.04469 0.00001 0.00100 0.00017 0.00117 1.04586 D5 -0.06185 0.00000 0.00115 -0.00003 0.00112 -0.06073 D6 3.08512 0.00000 0.00099 0.00010 0.00109 3.08621 D7 -1.15680 -0.00001 -0.00063 0.00001 -0.00063 -1.15743 D8 2.98628 0.00000 -0.00056 0.00001 -0.00055 2.98573 D9 0.96884 -0.00001 -0.00067 -0.00001 -0.00068 0.96817 D10 3.01698 0.00000 -0.00053 0.00002 -0.00050 3.01648 D11 0.87688 0.00001 -0.00046 0.00003 -0.00043 0.87645 D12 -1.14056 0.00000 -0.00056 0.00001 -0.00055 -1.14112 D13 0.99321 -0.00001 -0.00063 -0.00002 -0.00064 0.99256 D14 -1.14689 0.00000 -0.00056 -0.00001 -0.00057 -1.14746 D15 3.11885 0.00000 -0.00066 -0.00003 -0.00069 3.11816 D16 3.13882 0.00000 -0.00017 0.00014 -0.00004 3.13878 D17 0.00293 0.00000 -0.00022 0.00006 -0.00017 0.00276 D18 -0.00831 0.00000 -0.00001 0.00000 -0.00001 -0.00832 D19 3.13899 0.00000 -0.00006 -0.00007 -0.00014 3.13885 D20 -0.00725 0.00000 0.00019 -0.00008 0.00011 -0.00714 D21 -3.13486 0.00000 0.00005 0.00009 0.00014 -3.13472 D22 3.13828 0.00000 0.00016 -0.00020 -0.00004 3.13823 D23 0.01067 0.00000 0.00002 -0.00003 -0.00001 0.01065 D24 -2.12996 0.00000 -0.00116 -0.00036 -0.00153 -2.13149 D25 0.00491 0.00000 -0.00119 -0.00029 -0.00148 0.00343 D26 2.03941 0.00000 -0.00117 -0.00034 -0.00152 2.03789 D27 0.99807 -0.00001 -0.00102 -0.00053 -0.00155 0.99652 D28 3.13294 0.00000 -0.00105 -0.00046 -0.00151 3.13143 D29 -1.11574 -0.00001 -0.00103 -0.00051 -0.00154 -1.11729 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003901 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.510622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667742 0.900966 -0.467234 2 6 0 1.708333 0.123063 0.292219 3 6 0 2.340997 -0.963308 -0.153443 4 6 0 -2.590782 -0.676169 -0.166916 5 6 0 -1.384342 -0.395531 0.327296 6 6 0 -0.709554 0.946360 0.242622 7 1 0 1.015911 1.936916 -0.593462 8 1 0 1.942420 0.498570 1.290869 9 1 0 -0.816627 -1.182525 0.824593 10 1 0 -1.361739 1.655111 -0.282689 11 1 0 -0.562416 1.348527 1.257246 12 1 0 0.546358 0.480080 -1.472919 13 1 0 3.086762 -1.479221 0.445718 14 1 0 2.139662 -1.376029 -1.140099 15 1 0 -3.190014 0.076415 -0.676603 16 1 0 -3.030023 -1.666596 -0.079728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504902 0.000000 3 C 2.524632 1.333822 0.000000 4 C 3.632565 4.396814 4.940150 0.000000 5 C 2.554062 3.136050 3.798899 1.333605 0.000000 6 C 1.550129 2.554693 3.620713 2.517805 1.504387 7 H 1.100158 2.133996 3.218815 4.474191 3.471212 8 H 2.208540 1.092293 2.093320 4.904597 3.577042 9 H 2.865851 2.891955 3.312884 2.094544 1.090396 10 H 2.172921 3.478941 4.536858 2.637957 2.139561 11 H 2.165048 2.754876 3.970445 3.200297 2.140585 12 H 1.096942 2.143212 2.654264 3.589458 2.781200 13 H 3.514317 2.119184 1.086887 5.766690 4.602084 14 H 2.793564 2.117747 1.088285 4.879958 3.941222 15 H 3.950444 4.993456 5.652151 1.088689 2.119198 16 H 4.518407 5.078705 5.417371 1.086959 2.118854 6 7 8 9 10 6 C 0.000000 7 H 2.158116 0.000000 8 H 2.886573 2.545184 0.000000 9 H 2.209594 3.885870 3.264327 0.000000 10 H 1.097098 2.414376 3.838116 3.094413 0.000000 11 H 1.101295 2.502486 2.645328 2.580317 1.761905 12 H 2.176652 1.765303 3.096426 3.146513 2.537357 13 H 4.509624 4.127749 2.436280 3.932940 5.490334 14 H 3.927269 3.540795 3.076139 3.554870 4.709859 15 H 2.784683 4.599802 5.512807 3.077578 2.447456 16 H 3.509419 5.442315 5.593896 2.439517 3.722647 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 4.687349 3.738138 0.000000 14 H 4.524566 2.468710 1.849989 0.000000 15 H 3.501759 3.841555 6.563347 5.543453 0.000000 16 H 4.119169 4.397693 6.142170 5.285306 1.849309 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 -0.667475 0.907868 0.459783 2 6 0 -1.706984 0.130479 -0.301674 3 6 0 -2.346339 -0.951295 0.145621 4 6 0 2.586389 -0.683417 0.184627 5 6 0 1.383767 -0.400385 -0.317464 6 6 0 0.713825 0.944522 -0.242760 7 1 0 -1.012237 1.945756 0.579254 8 1 0 -1.934161 0.502193 -1.303335 9 1 0 0.815663 -1.187483 -0.814152 10 1 0 1.365936 1.653179 0.282769 11 1 0 0.573787 1.342480 -1.260045 12 1 0 -0.553216 0.491251 1.468077 13 1 0 -3.090866 -1.467099 -0.455170 14 1 0 -2.151995 -1.360150 1.135283 15 1 0 3.185806 0.069206 0.694039 16 1 0 3.022188 -1.675956 0.104479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057694 1.8562645 1.6103305 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792834711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758770. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles Convg = 0.5327D-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 -0.000000054 -0.000005310 0.000006155 2 6 -0.000003022 -0.000007600 -0.000006222 3 6 -0.000001432 0.000003204 0.000012847 4 6 0.000007620 -0.000001397 0.000000065 5 6 -0.000002902 0.000000158 -0.000010615 6 6 0.000000742 -0.000005970 0.000001745 7 1 0.000000398 0.000002855 0.000001926 8 1 -0.000000185 0.000002521 0.000004711 9 1 0.000000221 -0.000000463 -0.000000862 10 1 0.000001523 0.000002436 -0.000001339 11 1 -0.000000173 0.000003768 0.000002079 12 1 0.000000483 0.000002091 -0.000001944 13 1 -0.000000399 -0.000001350 0.000000344 14 1 0.000000499 0.000000666 -0.000001099 15 1 -0.000000311 0.000002570 -0.000003947 16 1 -0.000003007 0.000001821 -0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012847 RMS 0.000003823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005681 RMS 0.000002114 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.62D-08 DEPred=-4.51D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.01D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03240 0.03977 Eigenvalues --- 0.04290 0.05053 0.05396 0.09450 0.09542 Eigenvalues --- 0.12597 0.13024 0.14650 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16094 0.21341 0.21972 Eigenvalues --- 0.21977 0.22209 0.28140 0.31073 0.31475 Eigenvalues --- 0.35063 0.35216 0.35512 0.35603 0.36389 Eigenvalues --- 0.36640 0.36664 0.36760 0.36796 0.37843 Eigenvalues --- 0.62866 0.68728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97314 0.06437 -0.06116 0.02185 0.00180 Iteration 1 RMS(Cart)= 0.00013311 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R2 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R3 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R4 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R5 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R6 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R7 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R8 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 R9 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R10 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R11 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R13 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R14 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R15 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 A1 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A2 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A3 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A4 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A5 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A6 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A7 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A8 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A9 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A10 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A11 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A12 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 A13 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A14 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A15 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A16 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A17 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A18 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A19 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A20 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A21 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A22 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A23 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A24 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 D1 2.08454 0.00000 0.00001 -0.00005 -0.00004 2.08450 D2 -1.05171 0.00000 0.00001 -0.00009 -0.00008 -1.05179 D3 -2.10108 0.00000 -0.00001 -0.00005 -0.00005 -2.10113 D4 1.04586 0.00000 -0.00001 -0.00009 -0.00010 1.04576 D5 -0.06073 0.00000 0.00001 -0.00005 -0.00005 -0.06077 D6 3.08621 0.00000 0.00000 -0.00009 -0.00009 3.08612 D7 -1.15743 0.00000 -0.00013 -0.00001 -0.00014 -1.15757 D8 2.98573 0.00000 -0.00012 -0.00001 -0.00013 2.98560 D9 0.96817 0.00000 -0.00013 0.00001 -0.00011 0.96805 D10 3.01648 0.00000 -0.00011 -0.00002 -0.00013 3.01635 D11 0.87645 0.00000 -0.00009 -0.00002 -0.00012 0.87633 D12 -1.14112 0.00000 -0.00010 0.00000 -0.00010 -1.14122 D13 0.99256 0.00000 -0.00012 0.00000 -0.00012 0.99245 D14 -1.14746 0.00000 -0.00011 0.00000 -0.00011 -1.14757 D15 3.11816 0.00000 -0.00012 0.00003 -0.00009 3.11807 D16 3.13878 0.00000 0.00000 -0.00004 -0.00005 3.13873 D17 0.00276 0.00000 0.00000 0.00001 0.00000 0.00277 D18 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D19 3.13885 0.00000 0.00000 0.00004 0.00005 3.13890 D20 -0.00714 0.00000 0.00000 0.00002 0.00002 -0.00712 D21 -3.13472 0.00000 0.00000 -0.00004 -0.00004 -3.13477 D22 3.13823 0.00000 0.00001 0.00007 0.00007 3.13831 D23 0.01065 0.00000 0.00000 0.00001 0.00001 0.01066 D24 -2.13149 0.00000 0.00000 -0.00016 -0.00016 -2.13164 D25 0.00343 0.00000 -0.00002 -0.00016 -0.00017 0.00325 D26 2.03789 0.00000 0.00000 -0.00016 -0.00016 2.03773 D27 0.99652 0.00000 0.00001 -0.00010 -0.00009 0.99642 D28 3.13143 0.00000 -0.00001 -0.00010 -0.00011 3.13132 D29 -1.11729 0.00000 0.00000 -0.00010 -0.00010 -1.11739 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.500010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5501 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3338 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3336 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0887 -DE/DX = 0.0 ! ! R11 R(4,16) 1.087 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5044 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0971 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4789 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0151 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9287 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8275 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.436 -DE/DX = 0.0 ! ! A6 A(7,1,12) 106.9253 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.4772 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.5864 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.9358 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.862 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.6046 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.5327 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.7327 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.8427 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.4242 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.9334 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.218 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.8442 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.465 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.1374 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.2932 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.6667 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.4999 -DE/DX = 0.0 ! ! A24 A(10,6,11) 106.5377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 119.4352 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -60.2587 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -120.3828 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 59.9233 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -3.4793 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 176.8268 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -66.3156 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 171.0698 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 55.4719 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 172.8313 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2167 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -65.3812 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 56.8697 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -65.7448 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 178.6573 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) 179.839 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 0.1583 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) -0.4764 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 179.8428 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -0.4092 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -179.6065 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 179.8076 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 0.6104 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -122.1252 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 0.1964 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 116.7626 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 57.0962 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.4178 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -64.0159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667742 0.900966 -0.467234 2 6 0 1.708333 0.123063 0.292219 3 6 0 2.340997 -0.963308 -0.153443 4 6 0 -2.590782 -0.676169 -0.166916 5 6 0 -1.384342 -0.395531 0.327296 6 6 0 -0.709554 0.946360 0.242622 7 1 0 1.015911 1.936916 -0.593462 8 1 0 1.942420 0.498570 1.290869 9 1 0 -0.816627 -1.182525 0.824593 10 1 0 -1.361739 1.655111 -0.282689 11 1 0 -0.562416 1.348527 1.257246 12 1 0 0.546358 0.480080 -1.472919 13 1 0 3.086762 -1.479221 0.445718 14 1 0 2.139662 -1.376029 -1.140099 15 1 0 -3.190014 0.076415 -0.676603 16 1 0 -3.030023 -1.666596 -0.079728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504902 0.000000 3 C 2.524632 1.333822 0.000000 4 C 3.632565 4.396814 4.940150 0.000000 5 C 2.554062 3.136050 3.798899 1.333605 0.000000 6 C 1.550129 2.554693 3.620713 2.517805 1.504387 7 H 1.100158 2.133996 3.218815 4.474191 3.471212 8 H 2.208540 1.092293 2.093320 4.904597 3.577042 9 H 2.865851 2.891955 3.312884 2.094544 1.090396 10 H 2.172921 3.478941 4.536858 2.637957 2.139561 11 H 2.165048 2.754876 3.970445 3.200297 2.140585 12 H 1.096942 2.143212 2.654264 3.589458 2.781200 13 H 3.514317 2.119184 1.086887 5.766690 4.602084 14 H 2.793564 2.117747 1.088285 4.879958 3.941222 15 H 3.950444 4.993456 5.652151 1.088689 2.119198 16 H 4.518407 5.078705 5.417371 1.086959 2.118854 6 7 8 9 10 6 C 0.000000 7 H 2.158116 0.000000 8 H 2.886573 2.545184 0.000000 9 H 2.209594 3.885870 3.264327 0.000000 10 H 1.097098 2.414376 3.838116 3.094413 0.000000 11 H 1.101295 2.502486 2.645328 2.580317 1.761905 12 H 2.176652 1.765303 3.096426 3.146513 2.537357 13 H 4.509624 4.127749 2.436280 3.932940 5.490334 14 H 3.927269 3.540795 3.076139 3.554870 4.709859 15 H 2.784683 4.599802 5.512807 3.077578 2.447456 16 H 3.509419 5.442315 5.593896 2.439517 3.722647 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 4.687349 3.738138 0.000000 14 H 4.524566 2.468710 1.849989 0.000000 15 H 3.501759 3.841555 6.563347 5.543453 0.000000 16 H 4.119169 4.397693 6.142170 5.285306 1.849309 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 -0.667475 0.907868 0.459783 2 6 0 -1.706984 0.130479 -0.301674 3 6 0 -2.346339 -0.951295 0.145621 4 6 0 2.586389 -0.683417 0.184627 5 6 0 1.383767 -0.400385 -0.317464 6 6 0 0.713825 0.944522 -0.242760 7 1 0 -1.012237 1.945756 0.579254 8 1 0 -1.934161 0.502193 -1.303335 9 1 0 0.815663 -1.187483 -0.814152 10 1 0 1.365936 1.653179 0.282769 11 1 0 0.573787 1.342480 -1.260045 12 1 0 -0.553216 0.491251 1.468077 13 1 0 -3.090866 -1.467099 -0.455170 14 1 0 -2.151995 -1.360150 1.135283 15 1 0 3.185806 0.069206 0.694039 16 1 0 3.022188 -1.675956 0.104479 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057694 1.8562645 1.6103305 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61595 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052026 0.402617 -0.035079 -0.000981 -0.046181 0.344350 2 C 0.402617 4.767295 0.684269 0.000197 -0.003544 -0.046794 3 C -0.035079 0.684269 5.007558 0.000122 0.000576 -0.001487 4 C -0.000981 0.000197 0.000122 5.009171 0.685401 -0.034875 5 C -0.046181 -0.003544 0.000576 0.685401 4.771146 0.395991 6 C 0.344350 -0.046794 -0.001487 -0.034875 0.395991 5.066794 7 H 0.359605 -0.034318 0.000964 -0.000035 0.005399 -0.037634 8 H -0.058211 0.366366 -0.047392 -0.000007 -0.000439 -0.001344 9 H -0.003506 0.008092 0.002269 -0.045464 0.366789 -0.058080 10 H -0.029086 0.004308 -0.000091 -0.006152 -0.039719 0.363186 11 H -0.045820 -0.005499 0.000216 0.000224 -0.036259 0.365010 12 H 0.365763 -0.039244 -0.006400 0.001506 -0.002275 -0.036372 13 H 0.005031 -0.024837 0.364646 0.000001 -0.000029 -0.000124 14 H -0.012320 -0.034785 0.369255 -0.000009 0.000022 0.000224 15 H 0.000134 0.000009 -0.000001 0.367732 -0.034917 -0.012368 16 H -0.000119 0.000002 0.000002 0.366551 -0.026045 0.005046 7 8 9 10 11 12 1 C 0.359605 -0.058211 -0.003506 -0.029086 -0.045820 0.365763 2 C -0.034318 0.366366 0.008092 0.004308 -0.005499 -0.039244 3 C 0.000964 -0.047392 0.002269 -0.000091 0.000216 -0.006400 4 C -0.000035 -0.000007 -0.045464 -0.006152 0.000224 0.001506 5 C 0.005399 -0.000439 0.366789 -0.039719 -0.036259 -0.002275 6 C -0.037634 -0.001344 -0.058080 0.363186 0.365010 -0.036372 7 H 0.604318 -0.002071 0.000061 -0.003733 -0.002237 -0.033752 8 H -0.002071 0.612346 0.000132 -0.000071 0.004442 0.005396 9 H 0.000061 0.000132 0.593643 0.005396 -0.001114 0.000036 10 H -0.003733 -0.000071 0.005396 0.596557 -0.034637 -0.002256 11 H -0.002237 0.004442 -0.001114 -0.034637 0.606817 0.005776 12 H -0.033752 0.005396 0.000036 -0.002256 0.005776 0.589717 13 H -0.000211 -0.008274 0.000036 0.000003 0.000004 0.000060 14 H 0.000149 0.006123 0.000054 -0.000008 0.000022 0.006851 15 H -0.000015 0.000000 0.005910 0.007215 0.000193 0.000049 16 H 0.000003 0.000000 -0.007781 0.000048 -0.000217 -0.000046 13 14 15 16 1 C 0.005031 -0.012320 0.000134 -0.000119 2 C -0.024837 -0.034785 0.000009 0.000002 3 C 0.364646 0.369255 -0.000001 0.000002 4 C 0.000001 -0.000009 0.367732 0.366551 5 C -0.000029 0.000022 -0.034917 -0.026045 6 C -0.000124 0.000224 -0.012368 0.005046 7 H -0.000211 0.000149 -0.000015 0.000003 8 H -0.008274 0.006123 0.000000 0.000000 9 H 0.000036 0.000054 0.005910 -0.007781 10 H 0.000003 -0.000008 0.007215 0.000048 11 H 0.000004 0.000022 0.000193 -0.000217 12 H 0.000060 0.006851 0.000049 -0.000046 13 H 0.568992 -0.043572 0.000000 0.000000 14 H -0.043572 0.570651 0.000000 0.000000 15 H 0.000000 0.000000 0.577877 -0.044167 16 H 0.000000 0.000000 -0.044167 0.569431 Mulliken atomic charges: 1 1 C -0.298223 2 C -0.044134 3 C -0.339426 4 C -0.343382 5 C -0.035918 6 C -0.311522 7 H 0.143505 8 H 0.123005 9 H 0.133529 10 H 0.139040 11 H 0.143079 12 H 0.145189 13 H 0.138275 14 H 0.137343 15 H 0.132350 16 H 0.137291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009529 2 C 0.078871 3 C -0.063808 4 C -0.073742 5 C 0.097611 6 C -0.029403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4411 XXY= -4.3093 XXZ= 0.8177 XZZ= -3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0826 YYYY= -212.0989 ZZZZ= -92.1655 XXXY= 9.6281 XXXZ= 24.4500 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1178 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792834711D+02 E-N=-9.733603057827D+02 KE= 2.322205844381D+02 1|1|UNPC-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt rb3lyp/6-31g(d) scrf=check||Boat TS DFT 6-31G optimisation after IR C||0,1|C,0.6677423729,0.9009660848,-0.4672335883|C,1.7083329589,0.1230 630221,0.2922188449|C,2.3409973558,-0.9633083407,-0.1534428849|C,-2.59 07823983,-0.6761690923,-0.1669160812|C,-1.3843418675,-0.3955305874,0.3 27296327|C,-0.709554154,0.9463601371,0.2426218883|H,1.0159106556,1.936 9158407,-0.5934617224|H,1.9424196891,0.4985702603,1.2908691962|H,-0.81 66270282,-1.1825249482,0.8245927714|H,-1.3617390579,1.6551105771,-0.28 26885938|H,-0.5624161777,1.3485273076,1.25724603|H,0.5463581074,0.4800 803996,-1.4729188285|H,3.0867615414,-1.4792213865,0.4457175374|H,2.139 6621852,-1.3760287414,-1.1400985211|H,-3.1900143246,0.0764150946,-0.67 66030586|H,-3.030023048,-1.6665956973,-0.0797279462||Version=EM64W-G09 RevC.01|State=1-A|HF=-234.6113293|RMSD=5.327e-009|RMSF=3.823e-006|Dipo le=0.0602277,0.1406288,0.0293266|Quadrupole=-0.8246844,0.8799156,-0.05 52312,-0.4894274,1.2003447,0.0287969|PG=C01 [X(C6H10)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:55:28 2013.